============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 17 1.000 98.320 -7.065 7.166 -99.200 -91.000 TRP 20 1.040 107.657 -13.613 14.517 -99.200 -91.000 TRP6 20 1.020 110.012 -13.544 14.317 -99.200 -91.000 TYR 23 0.840 109.351 -14.314 3.115 -99.200 -91.000 TYR 37 0.840 120.167 -18.710 11.036 -99.200 -91.000 TYR 49 0.840 104.315 -10.950 18.274 -99.200 -91.000 PHE 53 1.000 112.085 -17.071 14.043 -99.200 -91.000 PHE 57 1.000 116.463 -21.677 13.264 -99.200 -91.000 TYR 73 0.840 120.902 -10.774 25.843 -99.200 -91.000 TRP 93 1.040 123.673 -14.779 25.928 -99.200 -91.000 TRP6 93 1.020 122.759 -15.041 23.763 -99.200 -91.000 PHE 121 1.000 127.569 0.576 17.899 -99.200 -91.000 TYR 126 0.840 129.923 -11.445 17.986 -99.200 -91.000 TYR 132 0.840 121.465 -5.449 11.406 -99.200 -91.000 TRP 166 1.040 126.749 -4.469 9.978 -99.200 -91.000 TRP6 166 1.020 128.834 -4.432 8.883 -99.200 -91.000 TYR 172 0.840 112.591 -11.165 6.942 -99.200 -91.000 PHE 177 1.000 106.017 -8.712 14.352 -99.200 -91.000 PHE 186 1.000 98.924 3.213 14.221 -99.200 -91.000 PHE 205 1.000 101.549 17.390 5.837 -99.200 -91.000 HIS 228 0.900 92.170 -9.738 10.809 -99.200 -91.000 PHE 230 1.000 95.706 -1.145 12.589 -99.200 -91.000 HIS 247 0.900 111.191 10.606 0.093 -99.200 -91.000 TYR 250 0.840 115.014 9.580 -4.145 -99.200 -91.000 TRP 267 1.040 111.277 19.372 8.799 -99.200 -91.000 TRP6 267 1.020 108.960 18.910 9.002 -99.200 -91.000 HIS 269 0.900 114.201 12.987 13.675 -99.200 -91.000 HIS 273 0.900 117.686 12.792 17.520 -99.200 -91.000 HIS 285 0.900 113.104 9.829 17.692 -99.200 -91.000 HIS 302 0.900 113.146 34.080 13.047 -99.200 -91.000 TYR 321 0.840 97.559 10.876 11.531 -99.200 -91.000 HIS 340 0.900 112.123 25.005 31.607 -99.200 -91.000 PHE 348 1.000 125.803 20.947 26.860 -99.200 -91.000 TYR 373 0.840 116.603 27.566 1.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nvbB1 ASN 3 HA 0.01 -0.13 0.20 -0.75 4.76 4.09 1nvbB1 ASN 3 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 1nvbB1 ASN 3 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 1nvbB1 ASN 3 HD21 0.07 -0.05 0.02 -0.04 7.03 7.02 1nvbB1 ASN 3 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 1nvbB1 PRO 4 HA -0.04 0.10 0.47 -0.51 4.44 4.45 1nvbB1 PRO 4 HB2 -0.13 0.04 -0.15 -0.04 2.28 1.99 1nvbB1 PRO 4 HB3 -0.16 -0.10 -0.10 -0.04 2.02 1.61 1nvbB1 PRO 4 HG2 -0.09 0.02 0.02 -0.04 2.03 1.93 1nvbB1 PRO 4 HG3 -0.29 -0.00 -0.04 -0.04 2.03 1.65 1nvbB1 PRO 4 HD2 -0.03 0.08 0.42 -0.04 3.68 4.11 1nvbB1 PRO 4 HD3 -0.07 0.07 -0.17 -0.04 3.65 3.44 1nvbB1 THR 5 H -0.04 0.37 0.31 -0.55 8.28 8.36 1nvbB1 THR 5 HA -0.02 0.10 0.69 -0.75 4.39 4.40 1nvbB1 THR 5 HB -0.04 -0.07 0.17 -0.04 4.32 4.34 1nvbB1 THR 5 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1nvbB1 LYS 6 H -0.01 0.19 0.22 -0.55 8.42 8.27 1nvbB1 LYS 6 HA -0.02 0.27 1.03 -0.75 4.32 4.85 1nvbB1 LYS 6 HB2 -0.00 -0.07 0.08 -0.04 1.87 1.83 1nvbB1 LYS 6 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 1nvbB1 LYS 6 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.31 1nvbB1 LYS 6 HG3 -0.01 0.07 -0.25 -0.04 1.46 1.23 1nvbB1 LYS 6 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 1nvbB1 LYS 6 HD3 0.03 0.04 -0.03 -0.04 1.68 1.67 1nvbB1 LYS 6 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 1nvbB1 LYS 6 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 1nvbB1 ILE 7 H -0.03 0.58 0.20 -0.55 8.25 8.45 1nvbB1 ILE 7 HA -0.01 0.12 0.86 -0.75 4.18 4.39 1nvbB1 ILE 7 HB -0.03 -0.04 -0.02 -0.04 1.89 1.76 1nvbB1 ILE 7 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 1nvbB1 ILE 7 HG13 -0.02 -0.07 -0.82 -0.04 1.21 0.26 1nvbB1 ILE 7 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.79 1nvbB1 ILE 7 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.64 1nvbB1 SER 8 H -0.01 0.15 0.11 -0.55 8.46 8.17 1nvbB1 SER 8 HA -0.03 0.26 0.73 -0.75 4.49 4.70 1nvbB1 SER 8 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1nvbB1 SER 8 HB3 -0.02 -0.12 -0.17 -0.04 3.93 3.59 1nvbB1 ILE 9 H -0.04 0.88 0.37 -0.55 8.25 8.91 1nvbB1 ILE 9 HA -0.04 0.13 0.89 -0.75 4.18 4.41 1nvbB1 ILE 9 HB -0.04 -0.01 -0.16 -0.04 1.89 1.64 1nvbB1 ILE 9 HG12 -0.06 0.07 -0.19 -0.04 1.49 1.27 1nvbB1 ILE 9 HG13 -0.05 0.04 0.14 -0.04 1.21 1.29 1nvbB1 ILE 9 HG23 -0.06 0.01 0.01 -0.04 0.93 0.84 1nvbB1 ILE 9 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.72 1nvbB1 LEU 10 H -0.05 0.16 0.16 -0.55 8.37 8.09 1nvbB1 LEU 10 HA -0.05 0.07 0.39 -0.75 4.35 4.00 1nvbB1 LEU 10 HB2 -0.06 0.19 -0.01 -0.04 1.64 1.72 1nvbB1 LEU 10 HB3 -0.06 0.03 0.20 -0.04 1.64 1.78 1nvbB1 LEU 10 HG -0.06 -0.14 -0.16 -0.04 1.64 1.23 1nvbB1 LEU 10 HD13 -0.06 0.03 -0.08 -0.04 0.93 0.78 1nvbB1 LEU 10 HD23 -0.06 0.04 0.08 -0.04 0.89 0.91 1nvbB1 GLY 11 H -0.03 -0.01 -0.17 -0.55 8.43 7.67 1nvbB1 GLY 11 HA2 -0.02 -0.04 0.22 -0.51 4.01 3.65 1nvbB1 GLY 11 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 1nvbB1 ARG 12 H -0.03 -0.06 -0.26 -0.55 8.46 7.56 1nvbB1 ARG 12 HA -0.02 0.03 0.49 -0.75 4.34 4.08 1nvbB1 ARG 12 HB2 -0.05 0.19 -0.68 -0.04 1.90 1.32 1nvbB1 ARG 12 HB3 -0.05 -0.01 -0.08 -0.04 1.80 1.62 1nvbB1 ARG 12 HG2 -0.03 -0.14 0.08 -0.04 1.67 1.54 1nvbB1 ARG 12 HG3 -0.03 0.08 0.09 -0.04 1.67 1.76 1nvbB1 ARG 12 HD2 -0.06 0.03 -0.06 -0.04 3.22 3.08 1nvbB1 ARG 12 HD3 -0.04 0.01 -0.10 -0.04 3.22 3.05 1nvbB1 GLU 13 H -0.02 0.21 0.06 -0.55 8.60 8.31 1nvbB1 GLU 13 HA -0.02 0.07 0.46 -0.75 4.29 4.04 1nvbB1 GLU 13 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 1nvbB1 GLU 13 HB3 -0.00 0.07 0.22 -0.04 1.99 2.24 1nvbB1 GLU 13 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.19 1nvbB1 GLU 13 HG3 -0.01 -0.08 -0.14 -0.04 2.34 2.06 1nvbB1 SER 14 H -0.05 0.40 0.09 -0.55 8.46 8.35 1nvbB1 SER 14 HA -0.07 0.20 0.66 -0.75 4.49 4.51 1nvbB1 SER 14 HB2 -0.12 -0.11 -0.18 -0.04 3.95 3.50 1nvbB1 SER 14 HB3 -0.10 0.28 -0.02 -0.04 3.93 4.05 1nvbB1 ILE 15 H -0.06 0.31 0.11 -0.55 8.25 8.06 1nvbB1 ILE 15 HA -0.11 0.15 0.84 -0.75 4.18 4.30 1nvbB1 ILE 15 HB -0.05 0.04 0.18 -0.04 1.89 2.02 1nvbB1 ILE 15 HG12 -0.07 0.00 -0.08 -0.04 1.49 1.30 1nvbB1 ILE 15 HG13 -0.07 -0.01 -0.06 -0.04 1.21 1.02 1nvbB1 ILE 15 HG23 -0.05 -0.02 -0.19 -0.04 0.93 0.63 1nvbB1 ILE 15 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.64 1nvbB1 ILE 16 H -0.09 0.55 0.34 -0.55 8.25 8.50 1nvbB1 ILE 16 HA -0.03 0.23 0.85 -0.75 4.18 4.47 1nvbB1 ILE 16 HB 0.07 -0.03 0.07 -0.04 1.89 1.96 1nvbB1 ILE 16 HG12 0.02 0.03 -0.13 -0.04 1.49 1.38 1nvbB1 ILE 16 HG13 -0.02 -0.01 -0.88 -0.04 1.21 0.25 1nvbB1 ILE 16 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.54 1nvbB1 ILE 16 HD13 0.21 -0.00 -0.11 -0.04 0.88 0.94 1nvbB1 ALA 17 H -0.05 0.85 0.31 -0.55 8.40 8.97 1nvbB1 ALA 17 HA -0.04 0.20 1.13 -0.75 4.34 4.88 1nvbB1 ALA 17 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 1nvbB1 ASP 18 H -0.12 0.66 0.45 -0.55 8.40 8.84 1nvbB1 ASP 18 HA -0.12 0.05 0.42 -0.75 4.63 4.23 1nvbB1 ASP 18 HB2 -0.07 0.25 0.22 -0.04 2.71 3.07 1nvbB1 ASP 18 HB3 -0.09 -0.01 -0.26 -0.04 2.70 2.29 1nvbB1 PHE 19 H 0.15 0.27 0.15 -0.55 8.34 8.35 1nvbB1 PHE 19 HA -0.04 -0.19 0.81 -0.75 4.62 4.45 1nvbB1 PHE 19 HB2 -0.04 0.11 0.14 -0.04 3.15 3.32 1nvbB1 PHE 19 HB3 -0.05 0.06 -0.01 -0.04 3.06 3.02 1nvbB1 PHE 19 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 1nvbB1 PHE 19 HE2 0.02 0.05 -0.14 -0.04 7.38 7.27 1nvbB1 PHE 19 HZ 0.01 0.07 -0.05 -0.04 7.32 7.30 1nvbB1 GLY 20 H 0.06 -0.04 0.17 -0.55 8.43 8.08 1nvbB1 GLY 20 HA2 0.03 -0.02 0.31 -0.51 4.01 3.81 1nvbB1 GLY 20 HA3 0.07 0.20 0.37 -0.51 4.01 4.13 1nvbB1 LEU 21 H 0.02 0.05 -0.18 -0.55 8.37 7.71 1nvbB1 LEU 21 HA 0.09 0.27 0.25 -0.75 4.35 4.21 1nvbB1 LEU 21 HB2 0.12 -0.09 -0.09 -0.04 1.64 1.54 1nvbB1 LEU 21 HB3 0.19 0.03 -0.20 -0.04 1.64 1.61 1nvbB1 LEU 21 HG -0.03 -0.05 -0.37 -0.04 1.64 1.14 1nvbB1 LEU 21 HD13 0.10 -0.01 -0.35 -0.04 0.93 0.63 1nvbB1 LEU 21 HD23 -0.35 0.04 -0.22 -0.04 0.89 0.32 1nvbB1 TRP 22 H 0.17 -0.01 -0.11 -0.55 7.97 7.47 1nvbB1 TRP 22 HA -0.02 0.07 0.27 -0.75 4.62 4.19 1nvbB1 TRP 22 HB2 -0.20 -0.01 0.06 -0.04 3.23 3.04 1nvbB1 TRP 22 HB3 -0.22 -0.07 -0.01 -0.04 3.23 2.90 1nvbB1 TRP 22 HD1 0.13 -0.01 -0.09 -0.04 7.22 7.21 1nvbB1 TRP 22 HE1 0.29 0.28 -0.04 -0.04 10.20 10.69 1nvbB1 TRP 22 HE3 -0.11 -0.06 -0.03 -0.04 7.59 7.35 1nvbB1 TRP 22 HZ2 -0.15 -0.01 -0.16 -0.04 7.44 7.07 1nvbB1 TRP 22 HZ3 -0.51 0.04 -0.11 -0.04 7.13 6.50 1nvbB1 TRP 22 HH2 -0.95 0.04 -0.12 -0.04 7.19 6.12 1nvbB1 ARG 23 H 0.12 -0.08 -0.48 -0.55 8.46 7.47 1nvbB1 ARG 23 HA -0.08 0.09 0.33 -0.75 4.34 3.92 1nvbB1 ARG 23 HB2 0.06 -0.03 0.06 -0.04 1.90 1.95 1nvbB1 ARG 23 HB3 0.03 0.09 -0.06 -0.04 1.80 1.82 1nvbB1 ARG 23 HG2 0.08 0.01 -0.04 -0.04 1.67 1.69 1nvbB1 ARG 23 HG3 0.11 -0.08 -0.01 -0.04 1.67 1.65 1nvbB1 ARG 23 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 1nvbB1 ARG 23 HD3 0.05 0.02 -0.02 -0.04 3.22 3.24 1nvbB1 ASN 24 H 0.05 0.38 -0.12 -0.55 8.53 8.30 1nvbB1 ASN 24 HA -0.01 0.19 1.00 -0.75 4.76 5.19 1nvbB1 ASN 24 HB2 0.04 0.03 0.10 -0.04 2.88 3.00 1nvbB1 ASN 24 HB3 0.01 0.02 -0.06 -0.04 2.79 2.71 1nvbB1 ASN 24 HD21 0.04 -0.02 0.04 -0.04 7.03 7.06 1nvbB1 ASN 24 HD22 0.05 0.02 0.07 -0.04 7.74 7.84 1nvbB1 TYR 25 H 0.01 0.10 -0.18 -0.55 8.29 7.67 1nvbB1 TYR 25 HA -0.01 0.07 0.33 -0.75 4.56 4.19 1nvbB1 TYR 25 HB2 0.02 0.33 0.11 -0.04 3.06 3.47 1nvbB1 TYR 25 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.84 1nvbB1 TYR 25 HD2 0.03 -0.00 -0.11 -0.04 7.15 7.03 1nvbB1 TYR 25 HE2 0.26 0.03 -0.09 -0.04 6.85 7.01 1nvbB1 VAL 26 H 0.03 0.54 -0.01 -0.55 8.24 8.25 1nvbB1 VAL 26 HA -0.54 0.07 0.24 -0.75 4.13 3.14 1nvbB1 VAL 26 HB -0.08 0.08 0.09 -0.04 2.12 2.18 1nvbB1 VAL 26 HG13 -0.01 0.02 -0.25 -0.04 0.97 0.69 1nvbB1 VAL 26 HG23 -0.33 0.01 -0.21 -0.04 0.95 0.38 1nvbB1 ALA 27 H 0.02 0.19 -0.11 -0.55 8.40 7.95 1nvbB1 ALA 27 HA 0.06 0.06 0.27 -0.75 4.34 3.98 1nvbB1 ALA 27 HB3 -0.30 0.03 -0.13 -0.04 1.41 0.98 1nvbB1 LYS 28 H -0.15 -0.01 -0.44 -0.55 8.42 7.27 1nvbB1 LYS 28 HA -0.15 0.08 0.37 -0.75 4.32 3.86 1nvbB1 LYS 28 HB2 -0.12 -0.08 0.01 -0.04 1.87 1.64 1nvbB1 LYS 28 HB3 -0.23 0.12 0.09 -0.04 1.79 1.73 1nvbB1 LYS 28 HG2 -0.11 0.01 -0.14 -0.04 1.46 1.17 1nvbB1 LYS 28 HG3 -0.10 0.02 -0.01 -0.04 1.46 1.33 1nvbB1 LYS 28 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.57 1nvbB1 LYS 28 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.49 1nvbB1 LYS 28 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 1nvbB1 LYS 28 HE3 -0.08 0.01 -0.05 -0.04 2.99 2.83 1nvbB1 ASP 29 H -0.34 0.79 0.02 -0.55 8.40 8.31 1nvbB1 ASP 29 HA -0.15 -0.02 0.36 -0.75 4.63 4.06 1nvbB1 ASP 29 HB2 -0.84 -0.00 -0.02 -0.04 2.71 1.82 1nvbB1 ASP 29 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.61 1nvbB1 LEU 30 H -0.02 0.87 -0.11 -0.55 8.37 8.57 1nvbB1 LEU 30 HA 0.19 -0.04 0.27 -0.75 4.35 4.03 1nvbB1 LEU 30 HB2 0.04 0.06 0.05 -0.04 1.64 1.75 1nvbB1 LEU 30 HB3 0.13 0.06 -0.14 -0.04 1.64 1.65 1nvbB1 LEU 30 HG 0.15 0.00 -0.16 -0.04 1.64 1.59 1nvbB1 LEU 30 HD13 0.29 -0.03 -0.18 -0.04 0.93 0.97 1nvbB1 LEU 30 HD23 0.34 -0.01 -0.13 -0.04 0.89 1.06 1nvbB1 ILE 31 H -0.06 0.46 -0.21 -0.55 8.25 7.89 1nvbB1 ILE 31 HA 0.14 0.06 0.18 -0.75 4.18 3.81 1nvbB1 ILE 31 HB -0.15 0.13 0.10 -0.04 1.89 1.92 1nvbB1 ILE 31 HG12 -0.27 -0.03 -0.15 -0.04 1.49 0.99 1nvbB1 ILE 31 HG13 -0.04 0.02 0.00 -0.04 1.21 1.14 1nvbB1 ILE 31 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.60 1nvbB1 ILE 31 HD13 -0.53 -0.01 -0.09 -0.04 0.88 0.21 1nvbB1 SER 32 H -0.01 0.28 -0.38 -0.55 8.46 7.80 1nvbB1 SER 32 HA 0.01 0.12 0.70 -0.75 4.49 4.56 1nvbB1 SER 32 HB2 -0.00 -0.06 0.00 -0.04 3.95 3.85 1nvbB1 SER 32 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.89 1nvbB1 ASP 33 H 0.03 0.38 0.13 -0.55 8.40 8.39 1nvbB1 ASP 33 HA 0.04 0.04 0.51 -0.75 4.63 4.46 1nvbB1 ASP 33 HB2 0.07 0.09 0.09 -0.04 2.71 2.91 1nvbB1 ASP 33 HB3 0.05 -0.00 -0.02 -0.04 2.70 2.69 1nvbB1 CYS 34 H 0.12 0.41 -0.11 -0.55 8.50 8.37 1nvbB1 CYS 34 HA 0.09 0.14 0.79 -0.75 4.58 4.84 1nvbB1 CYS 34 HB2 0.29 0.03 0.15 -0.04 2.97 3.39 1nvbB1 CYS 34 HB3 0.19 -0.03 0.04 -0.04 2.97 3.13 1nvbB1 SER 35 H 0.08 0.21 -0.51 -0.55 8.46 7.70 1nvbB1 SER 35 HA 0.15 0.09 0.36 -0.75 4.49 4.34 1nvbB1 SER 35 HB2 0.06 0.12 0.10 -0.04 3.95 4.18 1nvbB1 SER 35 HB3 0.05 -0.05 0.08 -0.04 3.93 3.97 1nvbB1 SER 36 H 0.16 0.29 0.24 -0.55 8.46 8.60 1nvbB1 SER 36 HA -0.04 0.05 0.46 -0.75 4.49 4.20 1nvbB1 SER 36 HB2 -0.19 0.26 -0.20 -0.04 3.95 3.77 1nvbB1 SER 36 HB3 -0.86 -0.02 -0.21 -0.04 3.93 2.81 1nvbB1 THR 37 H -0.06 0.09 0.09 -0.55 8.28 7.85 1nvbB1 THR 37 HA 0.09 0.25 0.89 -0.75 4.39 4.87 1nvbB1 THR 37 HB 0.04 0.05 0.07 -0.04 4.32 4.44 1nvbB1 THR 37 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 1nvbB1 THR 38 H -0.14 0.10 -0.03 -0.55 8.28 7.66 1nvbB1 THR 38 HA 0.08 0.28 0.98 -0.75 4.39 4.98 1nvbB1 THR 38 HB -0.03 -0.12 0.06 -0.04 4.32 4.18 1nvbB1 THR 38 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.98 1nvbB1 TYR 39 H 0.23 0.84 0.34 -0.55 8.29 9.14 1nvbB1 TYR 39 HA 0.09 0.23 0.99 -0.75 4.56 5.12 1nvbB1 TYR 39 HB2 -0.13 -0.05 0.06 -0.04 3.06 2.90 1nvbB1 TYR 39 HB3 0.06 -0.02 -0.05 -0.04 2.98 2.93 1nvbB1 TYR 39 HD2 0.24 0.02 -0.22 -0.04 7.15 7.14 1nvbB1 TYR 39 HE2 0.20 0.10 -0.20 -0.04 6.85 6.90 1nvbB1 VAL 40 H 0.17 0.55 0.16 -0.55 8.24 8.57 1nvbB1 VAL 40 HA 0.21 0.31 1.17 -0.75 4.13 5.08 1nvbB1 VAL 40 HB 0.11 -0.06 0.06 -0.04 2.12 2.19 1nvbB1 VAL 40 HG13 0.37 -0.01 -0.25 -0.04 0.97 1.04 1nvbB1 VAL 40 HG23 0.08 -0.00 -0.23 -0.04 0.95 0.76 1nvbB1 LEU 41 H 0.19 0.79 0.34 -0.55 8.37 9.15 1nvbB1 LEU 41 HA 0.14 0.17 1.00 -0.75 4.35 4.90 1nvbB1 LEU 41 HB2 0.20 0.01 -0.03 -0.04 1.64 1.79 1nvbB1 LEU 41 HB3 0.16 -0.07 0.12 -0.04 1.64 1.81 1nvbB1 LEU 41 HG 0.14 0.04 -0.06 -0.04 1.64 1.72 1nvbB1 LEU 41 HD13 0.33 -0.02 -0.10 -0.04 0.93 1.10 1nvbB1 LEU 41 HD23 0.08 0.00 -0.43 -0.04 0.89 0.50 1nvbB1 VAL 42 H 0.07 0.79 0.43 -0.55 8.24 8.98 1nvbB1 VAL 42 HA 0.05 0.18 1.04 -0.75 4.13 4.64 1nvbB1 VAL 42 HB 0.02 -0.02 0.16 -0.04 2.12 2.23 1nvbB1 VAL 42 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1nvbB1 VAL 42 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1nvbB1 THR 43 H 0.01 0.77 0.44 -0.55 8.28 8.96 1nvbB1 THR 43 HA -0.04 0.04 0.54 -0.75 4.39 4.18 1nvbB1 THR 43 HB -0.04 0.10 -0.06 -0.04 4.32 4.28 1nvbB1 THR 43 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1nvbB1 ASP 44 H -0.04 0.06 0.27 -0.55 8.40 8.14 1nvbB1 ASP 44 HA -0.05 0.24 1.18 -0.75 4.63 5.24 1nvbB1 ASP 44 HB2 -0.03 0.20 0.21 -0.04 2.71 3.05 1nvbB1 ASP 44 HB3 -0.03 0.02 0.04 -0.04 2.70 2.69 1nvbB1 THR 45 H -0.04 0.39 0.17 -0.55 8.28 8.25 1nvbB1 THR 45 HA -0.03 0.10 0.36 -0.75 4.39 4.07 1nvbB1 THR 45 HB -0.02 -0.04 0.06 -0.04 4.32 4.27 1nvbB1 THR 45 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 1nvbB1 ASN 46 H -0.01 0.03 -0.07 -0.55 8.53 7.93 1nvbB1 ASN 46 HA 0.00 0.15 0.40 -0.75 4.76 4.56 1nvbB1 ASN 46 HB2 0.01 -0.22 0.18 -0.04 2.88 2.80 1nvbB1 ASN 46 HB3 0.01 0.11 0.05 -0.04 2.79 2.92 1nvbB1 ASN 46 HD21 -0.00 0.03 0.09 -0.04 7.03 7.11 1nvbB1 ASN 46 HD22 -0.00 -0.08 0.10 -0.04 7.74 7.72 1nvbB1 ILE 47 H 0.01 -0.02 -0.01 -0.55 8.25 7.68 1nvbB1 ILE 47 HA 0.12 0.09 0.36 -0.75 4.18 4.00 1nvbB1 ILE 47 HB -0.01 0.01 0.15 -0.04 1.89 2.00 1nvbB1 ILE 47 HG12 -0.01 0.06 0.08 -0.04 1.49 1.59 1nvbB1 ILE 47 HG13 -0.01 -0.13 0.16 -0.04 1.21 1.20 1nvbB1 ILE 47 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 1nvbB1 ILE 47 HD13 -0.09 -0.03 0.16 -0.04 0.88 0.87 1nvbB1 GLY 48 H 0.02 0.44 -0.16 -0.55 8.43 8.18 1nvbB1 GLY 48 HA2 0.10 -0.05 0.35 -0.51 4.01 3.90 1nvbB1 GLY 48 HA3 0.04 0.17 0.27 -0.51 4.01 3.97 1nvbB1 SER 49 H 0.02 0.47 -0.03 -0.55 8.46 8.37 1nvbB1 SER 49 HA 0.03 0.01 0.36 -0.75 4.49 4.14 1nvbB1 SER 49 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1nvbB1 SER 49 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 1nvbB1 ILE 50 H 0.01 0.23 -0.79 -0.55 8.25 7.15 1nvbB1 ILE 50 HA -0.10 0.18 0.97 -0.75 4.18 4.48 1nvbB1 ILE 50 HB -0.44 0.10 0.14 -0.04 1.89 1.65 1nvbB1 ILE 50 HG12 -0.10 -0.00 -0.08 -0.04 1.49 1.27 1nvbB1 ILE 50 HG13 -0.06 0.10 -0.10 -0.04 1.21 1.11 1nvbB1 ILE 50 HG23 -0.62 -0.03 -0.03 -0.04 0.93 0.21 1nvbB1 ILE 50 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.70 1nvbB1 TYR 51 H 0.18 0.30 0.24 -0.55 8.29 8.46 1nvbB1 TYR 51 HA 0.35 0.21 1.02 -0.75 4.56 5.39 1nvbB1 TYR 51 HB2 0.15 0.03 0.03 -0.04 3.06 3.23 1nvbB1 TYR 51 HB3 0.58 -0.05 0.01 -0.04 2.98 3.48 1nvbB1 TYR 51 HD2 0.20 0.02 -0.00 -0.04 7.15 7.33 1nvbB1 TYR 51 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.89 1nvbB1 THR 52 H 0.30 0.53 0.23 -0.55 8.28 8.79 1nvbB1 THR 52 HA 0.56 0.05 0.43 -0.75 4.39 4.68 1nvbB1 THR 52 HB 0.25 -0.01 0.00 -0.04 4.32 4.53 1nvbB1 THR 52 HG23 0.21 0.00 0.03 -0.04 1.22 1.42 1nvbB1 PRO 53 HA 0.10 0.08 0.38 -0.51 4.44 4.49 1nvbB1 PRO 53 HB2 0.09 0.03 -0.03 -0.04 2.28 2.33 1nvbB1 PRO 53 HB3 0.06 0.05 0.01 -0.04 2.02 2.10 1nvbB1 PRO 53 HG2 0.06 0.20 -0.08 -0.04 2.03 2.17 1nvbB1 PRO 53 HG3 0.08 0.02 -0.02 -0.04 2.03 2.06 1nvbB1 PRO 53 HD2 0.17 0.11 -0.44 -0.04 3.68 3.47 1nvbB1 PRO 53 HD3 0.15 0.20 0.06 -0.04 3.65 4.03 1nvbB1 SER 54 H 0.16 0.23 -0.23 -0.55 8.46 8.08 1nvbB1 SER 54 HA 0.03 0.09 0.45 -0.75 4.49 4.31 1nvbB1 SER 54 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 1nvbB1 SER 54 HB3 0.10 0.03 0.07 -0.04 3.93 4.08 1nvbB1 PHE 55 H 0.21 0.24 -0.41 -0.55 8.34 7.84 1nvbB1 PHE 55 HA -0.40 0.09 0.50 -0.75 4.62 4.06 1nvbB1 PHE 55 HB2 -0.74 0.04 0.07 -0.04 3.15 2.49 1nvbB1 PHE 55 HB3 0.01 0.09 0.13 -0.04 3.06 3.25 1nvbB1 PHE 55 HD2 -0.61 0.08 -0.06 -0.04 7.28 6.65 1nvbB1 PHE 55 HE2 -0.26 -0.08 -0.11 -0.04 7.38 6.89 1nvbB1 PHE 55 HZ -0.05 0.06 -0.16 -0.04 7.32 7.13 1nvbB1 GLU 56 H 0.09 0.67 -0.03 -0.55 8.60 8.78 1nvbB1 GLU 56 HA -0.12 0.02 0.36 -0.75 4.29 3.79 1nvbB1 GLU 56 HB2 0.03 0.13 0.12 -0.04 2.09 2.33 1nvbB1 GLU 56 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1nvbB1 GLU 56 HG2 0.09 -0.04 0.00 -0.04 2.34 2.34 1nvbB1 GLU 56 HG3 0.13 0.28 -0.02 -0.04 2.34 2.69 1nvbB1 GLU 57 H -0.06 0.30 -0.48 -0.55 8.60 7.82 1nvbB1 GLU 57 HA -0.05 0.04 0.43 -0.75 4.29 3.95 1nvbB1 GLU 57 HB2 -0.02 0.10 0.14 -0.04 2.09 2.26 1nvbB1 GLU 57 HB3 -0.06 0.09 0.07 -0.04 1.99 2.05 1nvbB1 GLU 57 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1nvbB1 GLU 57 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.22 1nvbB1 ALA 58 H -0.20 0.47 0.01 -0.55 8.40 8.13 1nvbB1 ALA 58 HA -0.16 0.02 0.44 -0.75 4.34 3.89 1nvbB1 ALA 58 HB3 -0.24 -0.00 0.18 -0.04 1.41 1.31 1nvbB1 PHE 59 H -0.32 0.45 -0.54 -0.55 8.34 7.38 1nvbB1 PHE 59 HA -0.42 0.03 0.52 -0.75 4.62 4.00 1nvbB1 PHE 59 HB2 -1.00 -0.04 0.00 -0.04 3.15 2.07 1nvbB1 PHE 59 HB3 -0.41 0.16 0.12 -0.04 3.06 2.89 1nvbB1 PHE 59 HD2 -0.29 -0.01 -0.16 -0.04 7.28 6.77 1nvbB1 PHE 59 HE2 -0.56 0.09 -0.23 -0.04 7.38 6.64 1nvbB1 PHE 59 HZ -0.01 0.04 -0.38 -0.04 7.32 6.93 1nvbB1 ARG 60 H -0.05 0.55 0.07 -0.55 8.46 8.48 1nvbB1 ARG 60 HA -0.09 0.07 0.42 -0.75 4.34 3.98 1nvbB1 ARG 60 HB2 -0.04 0.02 0.13 -0.04 1.90 1.97 1nvbB1 ARG 60 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.75 1nvbB1 ARG 60 HG2 0.11 -0.02 0.04 -0.04 1.67 1.76 1nvbB1 ARG 60 HG3 0.04 0.39 0.12 -0.04 1.67 2.18 1nvbB1 ARG 60 HD2 0.03 -0.00 0.00 -0.04 3.22 3.20 1nvbB1 ARG 60 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1nvbB1 LYS 61 H -0.14 0.55 -0.25 -0.55 8.42 8.02 1nvbB1 LYS 61 HA -0.10 0.01 0.34 -0.75 4.32 3.83 1nvbB1 LYS 61 HB2 -0.10 0.11 0.10 -0.04 1.87 1.94 1nvbB1 LYS 61 HB3 -0.14 0.09 0.06 -0.04 1.79 1.76 1nvbB1 LYS 61 HG2 -0.09 -0.00 -0.09 -0.04 1.46 1.25 1nvbB1 LYS 61 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1nvbB1 LYS 61 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.54 1nvbB1 LYS 61 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.53 1nvbB1 LYS 61 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1nvbB1 LYS 61 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1nvbB1 ARG 62 H -0.28 0.31 -0.36 -0.55 8.46 7.58 1nvbB1 ARG 62 HA -0.17 0.07 0.59 -0.75 4.34 4.08 1nvbB1 ARG 62 HB2 -0.41 0.09 0.06 -0.04 1.90 1.59 1nvbB1 ARG 62 HB3 -0.24 -0.01 -0.01 -0.04 1.80 1.50 1nvbB1 ARG 62 HG2 -0.23 0.28 -0.00 -0.04 1.67 1.67 1nvbB1 ARG 62 HG3 -0.18 -0.11 -0.21 -0.04 1.67 1.13 1nvbB1 ARG 62 HD2 -0.14 0.01 -0.30 -0.04 3.22 2.75 1nvbB1 ARG 62 HD3 -0.13 -0.04 -0.07 -0.04 3.22 2.94 1nvbB1 ALA 63 H -0.48 0.67 -0.02 -0.55 8.40 8.02 1nvbB1 ALA 63 HA -0.26 0.02 0.54 -0.75 4.34 3.89 1nvbB1 ALA 63 HB3 -0.47 -0.01 0.08 -0.04 1.41 0.97 1nvbB1 ALA 64 H -0.16 0.23 -0.64 -0.55 8.40 7.28 1nvbB1 ALA 64 HA -0.06 0.05 0.53 -0.75 4.34 4.10 1nvbB1 ALA 64 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1nvbB1 GLU 65 H -0.11 0.26 -0.35 -0.55 8.60 7.86 1nvbB1 GLU 65 HA -0.05 -0.04 0.39 -0.75 4.29 3.84 1nvbB1 GLU 65 HB2 -0.09 0.12 0.21 -0.04 2.09 2.29 1nvbB1 GLU 65 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.96 1nvbB1 GLU 65 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 1nvbB1 GLU 65 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1nvbB1 ILE 66 H -0.07 0.07 -0.12 -0.55 8.25 7.57 1nvbB1 ILE 66 HA -0.02 -0.01 0.31 -0.75 4.18 3.70 1nvbB1 ILE 66 HB -0.03 0.06 0.06 -0.04 1.89 1.94 1nvbB1 ILE 66 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 1nvbB1 ILE 66 HG13 -0.06 -0.03 0.09 -0.04 1.21 1.16 1nvbB1 ILE 66 HG23 0.02 0.04 -0.07 -0.04 0.93 0.87 1nvbB1 ILE 66 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 1nvbB1 THR 67 H -0.00 0.17 -0.01 -0.55 8.28 7.89 1nvbB1 THR 67 HA 0.00 -0.11 0.23 -0.75 4.39 3.76 1nvbB1 THR 67 HB -0.01 0.23 -0.10 -0.04 4.32 4.40 1nvbB1 THR 67 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1nvbB1 PRO 68 HA 0.01 0.01 0.36 -0.51 4.44 4.32 1nvbB1 PRO 68 HB2 0.02 0.12 -0.03 -0.04 2.28 2.35 1nvbB1 PRO 68 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1nvbB1 PRO 68 HG2 0.02 0.05 -0.00 -0.04 2.03 2.06 1nvbB1 PRO 68 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1nvbB1 PRO 68 HD2 0.01 0.12 0.19 -0.04 3.68 3.97 1nvbB1 PRO 68 HD3 0.01 0.03 0.32 -0.04 3.65 3.97 1nvbB1 SER 69 H 0.02 0.04 0.10 -0.55 8.46 8.07 1nvbB1 SER 69 HA 0.01 0.15 0.34 -0.75 4.49 4.24 1nvbB1 SER 69 HB2 0.02 -0.17 0.12 -0.04 3.95 3.88 1nvbB1 SER 69 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1nvbB1 PRO 70 HA 0.15 0.15 0.57 -0.51 4.44 4.80 1nvbB1 PRO 70 HB2 0.57 -0.06 -0.14 -0.04 2.28 2.61 1nvbB1 PRO 70 HB3 0.25 0.19 0.23 -0.04 2.02 2.65 1nvbB1 PRO 70 HG2 0.02 -0.07 -0.01 -0.04 2.03 1.94 1nvbB1 PRO 70 HG3 0.10 0.04 0.06 -0.04 2.03 2.20 1nvbB1 PRO 70 HD2 -0.03 0.16 0.28 -0.04 3.68 4.05 1nvbB1 PRO 70 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 1nvbB1 ARG 71 H 0.23 0.55 0.24 -0.55 8.46 8.93 1nvbB1 ARG 71 HA 0.21 0.15 0.91 -0.75 4.34 4.86 1nvbB1 ARG 71 HB2 0.08 -0.04 -0.05 -0.04 1.90 1.85 1nvbB1 ARG 71 HB3 0.09 0.06 -0.02 -0.04 1.80 1.89 1nvbB1 ARG 71 HG2 0.09 0.22 0.21 -0.04 1.67 2.15 1nvbB1 ARG 71 HG3 0.09 -0.19 0.20 -0.04 1.67 1.73 1nvbB1 ARG 71 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 1nvbB1 ARG 71 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 1nvbB1 LEU 72 H 0.02 0.20 0.12 -0.55 8.37 8.16 1nvbB1 LEU 72 HA -0.07 0.30 0.97 -0.75 4.35 4.79 1nvbB1 LEU 72 HB2 -1.52 0.02 -0.08 -0.04 1.64 0.03 1nvbB1 LEU 72 HB3 -0.36 -0.03 0.12 -0.04 1.64 1.34 1nvbB1 LEU 72 HG -0.04 -0.03 -0.34 -0.04 1.64 1.18 1nvbB1 LEU 72 HD13 -0.07 0.02 -0.19 -0.04 0.93 0.65 1nvbB1 LEU 72 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 1nvbB1 LEU 73 H 0.12 0.83 0.40 -0.55 8.37 9.18 1nvbB1 LEU 73 HA 0.20 0.12 0.86 -0.75 4.35 4.77 1nvbB1 LEU 73 HB2 0.29 -0.05 0.07 -0.04 1.64 1.91 1nvbB1 LEU 73 HB3 0.28 0.02 0.01 -0.04 1.64 1.91 1nvbB1 LEU 73 HG 0.06 0.04 -0.15 -0.04 1.64 1.54 1nvbB1 LEU 73 HD13 -0.17 0.01 -0.08 -0.04 0.93 0.64 1nvbB1 LEU 73 HD23 0.03 0.03 -0.18 -0.04 0.89 0.73 1nvbB1 ILE 74 H 0.28 0.19 0.17 -0.55 8.25 8.34 1nvbB1 ILE 74 HA 0.15 0.27 1.09 -0.75 4.18 4.93 1nvbB1 ILE 74 HB 0.09 -0.02 0.05 -0.04 1.89 1.97 1nvbB1 ILE 74 HG12 0.14 0.01 -0.25 -0.04 1.49 1.35 1nvbB1 ILE 74 HG13 0.13 0.01 -0.22 -0.04 1.21 1.10 1nvbB1 ILE 74 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.80 1nvbB1 ILE 74 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 1nvbB1 TYR 75 H -0.01 0.92 0.42 -0.55 8.29 9.07 1nvbB1 TYR 75 HA -0.65 0.18 1.07 -0.75 4.56 4.41 1nvbB1 TYR 75 HB2 -1.17 0.05 -0.12 -0.04 3.06 1.78 1nvbB1 TYR 75 HB3 -0.37 -0.09 0.17 -0.04 2.98 2.64 1nvbB1 TYR 75 HD2 -1.60 -0.01 -0.12 -0.04 7.15 5.37 1nvbB1 TYR 75 HE2 -0.37 -0.02 -0.11 -0.04 6.85 6.32 1nvbB1 ASN 76 H -0.68 0.24 0.13 -0.55 8.53 7.67 1nvbB1 ASN 76 HA -0.20 0.38 1.10 -0.75 4.76 5.29 1nvbB1 ASN 76 HB2 -0.21 0.03 0.04 -0.04 2.88 2.70 1nvbB1 ASN 76 HB3 -0.14 -0.07 -0.15 -0.04 2.79 2.39 1nvbB1 ASN 76 HD21 -0.01 -0.08 -0.19 -0.04 7.03 6.72 1nvbB1 ASN 76 HD22 -0.05 -0.07 -0.44 -0.04 7.74 7.14 1nvbB1 ARG 77 H -0.13 0.29 0.36 -0.55 8.46 8.43 1nvbB1 ARG 77 HA -0.17 0.20 0.81 -0.75 4.34 4.43 1nvbB1 ARG 77 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.81 1nvbB1 ARG 77 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 1nvbB1 ARG 77 HG2 -0.12 0.03 0.10 -0.04 1.67 1.64 1nvbB1 ARG 77 HG3 -0.41 0.04 -0.24 -0.04 1.67 1.02 1nvbB1 ARG 77 HD2 0.23 0.02 -0.05 -0.04 3.22 3.38 1nvbB1 ARG 77 HD3 0.30 -0.01 -0.06 -0.04 3.22 3.41 1nvbB1 PRO 78 HA -0.03 0.03 0.48 -0.51 4.44 4.42 1nvbB1 PRO 78 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 1nvbB1 PRO 78 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 1nvbB1 PRO 78 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1nvbB1 PRO 78 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 1nvbB1 PRO 78 HD2 -0.03 0.14 0.21 -0.04 3.68 3.95 1nvbB1 PRO 78 HD3 -0.07 0.19 0.22 -0.04 3.65 3.94 1nvbB1 PRO 79 HA -0.01 0.03 0.62 -0.51 4.44 4.57 1nvbB1 PRO 79 HB2 -0.00 0.03 0.08 -0.04 2.28 2.34 1nvbB1 PRO 79 HB3 -0.01 -0.06 0.18 -0.04 2.02 2.09 1nvbB1 PRO 79 HG2 -0.01 0.07 0.09 -0.04 2.03 2.15 1nvbB1 PRO 79 HG3 -0.01 0.08 0.11 -0.04 2.03 2.16 1nvbB1 PRO 79 HD2 -0.01 0.16 0.25 -0.04 3.68 4.04 1nvbB1 PRO 79 HD3 -0.02 0.10 0.24 -0.04 3.65 3.93 1nvbB1 GLY 80 H -0.01 0.03 0.20 -0.55 8.43 8.11 1nvbB1 GLY 80 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 1nvbB1 GLY 80 HA3 -0.00 0.24 0.79 -0.51 4.01 4.53 1nvbB1 GLU 81 H -0.00 0.27 0.17 -0.55 8.60 8.49 1nvbB1 GLU 81 HA -0.01 0.06 0.57 -0.75 4.29 4.15 1nvbB1 GLU 81 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.08 1nvbB1 GLU 81 HB3 -0.00 0.09 0.06 -0.04 1.99 2.09 1nvbB1 GLU 81 HG2 -0.01 0.10 -0.02 -0.04 2.34 2.36 1nvbB1 GLU 81 HG3 -0.01 0.06 0.11 -0.04 2.34 2.46 1nvbB1 VAL 82 H -0.00 0.06 -0.40 -0.55 8.24 7.35 1nvbB1 VAL 82 HA -0.00 0.15 0.33 -0.75 4.13 3.85 1nvbB1 VAL 82 HB 0.00 0.01 0.04 -0.04 2.12 2.13 1nvbB1 VAL 82 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 1nvbB1 VAL 82 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1nvbB1 SER 83 H -0.00 0.17 -0.54 -0.55 8.46 7.54 1nvbB1 SER 83 HA 0.01 0.09 0.35 -0.75 4.49 4.18 1nvbB1 SER 83 HB2 -0.00 -0.04 -0.07 -0.04 3.95 3.80 1nvbB1 SER 83 HB3 0.01 -0.02 0.01 -0.04 3.93 3.88 1nvbB1 LYS 84 H -0.00 0.38 -0.70 -0.55 8.42 7.54 1nvbB1 LYS 84 HA 0.01 0.19 0.89 -0.75 4.32 4.66 1nvbB1 LYS 84 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 1nvbB1 LYS 84 HB3 -0.01 -0.13 0.26 -0.04 1.79 1.87 1nvbB1 LYS 84 HG2 -0.00 0.15 0.12 -0.04 1.46 1.69 1nvbB1 LYS 84 HG3 -0.01 -0.02 0.00 -0.04 1.46 1.40 1nvbB1 LYS 84 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1nvbB1 LYS 84 HD3 -0.03 -0.11 0.00 -0.04 1.68 1.50 1nvbB1 LYS 84 HE2 -0.05 -0.05 -0.06 -0.04 2.99 2.79 1nvbB1 LYS 84 HE3 -0.05 0.16 -0.29 -0.04 2.99 2.76 1nvbB1 SER 85 H 0.01 0.32 0.01 -0.55 8.46 8.26 1nvbB1 SER 85 HA 0.01 0.35 0.82 -0.75 4.49 4.93 1nvbB1 SER 85 HB2 0.01 -0.07 0.17 -0.04 3.95 4.02 1nvbB1 SER 85 HB3 0.01 0.20 -0.15 -0.04 3.93 3.95 1nvbB1 ARG 86 H 0.02 0.27 0.17 -0.55 8.46 8.37 1nvbB1 ARG 86 HA 0.02 0.12 0.42 -0.75 4.34 4.14 1nvbB1 ARG 86 HB2 0.01 -0.03 0.14 -0.04 1.90 1.97 1nvbB1 ARG 86 HB3 0.00 0.06 0.01 -0.04 1.80 1.83 1nvbB1 ARG 86 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 1nvbB1 ARG 86 HG3 0.04 -0.01 0.01 -0.04 1.67 1.66 1nvbB1 ARG 86 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 1nvbB1 ARG 86 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1nvbB1 GLN 87 H 0.01 0.09 -0.10 -0.55 8.47 7.92 1nvbB1 GLN 87 HA 0.00 0.10 0.34 -0.75 4.36 4.05 1nvbB1 GLN 87 HB2 0.01 0.05 0.09 -0.04 2.15 2.25 1nvbB1 GLN 87 HB3 0.01 -0.06 0.09 -0.04 2.02 2.01 1nvbB1 GLN 87 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 1nvbB1 GLN 87 HG3 0.01 0.03 -0.42 -0.04 2.39 1.97 1nvbB1 GLN 87 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 1nvbB1 GLN 87 HE22 0.02 -0.02 -0.13 -0.04 7.69 7.53 1nvbB1 THR 88 H 0.01 0.06 -0.23 -0.55 8.28 7.56 1nvbB1 THR 88 HA 0.01 0.04 0.34 -0.75 4.39 4.03 1nvbB1 THR 88 HB 0.00 0.05 0.12 -0.04 4.32 4.45 1nvbB1 THR 88 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 1nvbB1 LYS 89 H -0.01 0.50 -0.12 -0.55 8.42 8.23 1nvbB1 LYS 89 HA -0.08 0.02 0.39 -0.75 4.32 3.89 1nvbB1 LYS 89 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 1nvbB1 LYS 89 HB3 -0.05 0.06 0.12 -0.04 1.79 1.88 1nvbB1 LYS 89 HG2 -0.19 0.01 -0.28 -0.04 1.46 0.96 1nvbB1 LYS 89 HG3 -0.19 -0.02 -0.01 -0.04 1.46 1.19 1nvbB1 LYS 89 HD2 -0.29 -0.01 -0.15 -0.04 1.69 1.19 1nvbB1 LYS 89 HD3 -0.28 -0.02 -0.13 -0.04 1.68 1.21 1nvbB1 LYS 89 HE2 -0.76 0.01 -0.36 -0.04 2.99 1.84 1nvbB1 LYS 89 HE3 -2.09 0.02 -0.25 -0.04 2.99 0.62 1nvbB1 ALA 90 H -0.03 0.60 -0.21 -0.55 8.40 8.21 1nvbB1 ALA 90 HA -0.04 0.02 0.43 -0.75 4.34 3.99 1nvbB1 ALA 90 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 1nvbB1 ASP 91 H -0.01 0.47 -0.10 -0.55 8.40 8.22 1nvbB1 ASP 91 HA 0.05 0.01 0.38 -0.75 4.63 4.31 1nvbB1 ASP 91 HB2 0.03 0.11 0.13 -0.04 2.71 2.94 1nvbB1 ASP 91 HB3 0.11 -0.03 -0.01 -0.04 2.70 2.73 1nvbB1 ILE 92 H -0.14 0.49 -0.16 -0.55 8.25 7.89 1nvbB1 ILE 92 HA -0.71 0.01 0.39 -0.75 4.18 3.12 1nvbB1 ILE 92 HB -0.19 0.14 0.09 -0.04 1.89 1.88 1nvbB1 ILE 92 HG12 -0.76 -0.06 -0.03 -0.04 1.49 0.59 1nvbB1 ILE 92 HG13 -0.24 0.21 0.06 -0.04 1.21 1.20 1nvbB1 ILE 92 HG23 -0.30 -0.01 -0.12 -0.04 0.93 0.45 1nvbB1 ILE 92 HD13 -0.13 -0.03 -0.10 -0.04 0.88 0.58 1nvbB1 GLU 93 H -0.05 0.44 -0.22 -0.55 8.60 8.22 1nvbB1 GLU 93 HA 0.06 0.03 0.43 -0.75 4.29 4.06 1nvbB1 GLU 93 HB2 0.00 0.11 0.21 -0.04 2.09 2.37 1nvbB1 GLU 93 HB3 0.09 -0.05 0.02 -0.04 1.99 2.01 1nvbB1 GLU 93 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1nvbB1 GLU 93 HG3 -0.07 0.43 0.15 -0.04 2.34 2.81 1nvbB1 ASP 94 H 0.04 0.81 0.09 -0.55 8.40 8.79 1nvbB1 ASP 94 HA 0.05 -0.01 0.36 -0.75 4.63 4.27 1nvbB1 ASP 94 HB2 0.09 0.04 0.11 -0.04 2.71 2.90 1nvbB1 ASP 94 HB3 0.07 -0.03 -0.02 -0.04 2.70 2.68 1nvbB1 TRP 95 H 0.23 0.51 -0.44 -0.55 7.97 7.72 1nvbB1 TRP 95 HA 0.04 -0.00 0.39 -0.75 4.62 4.30 1nvbB1 TRP 95 HB2 0.09 0.00 0.09 -0.04 3.23 3.38 1nvbB1 TRP 95 HB3 -0.14 0.16 0.17 -0.04 3.23 3.38 1nvbB1 TRP 95 HD1 0.14 -0.03 -0.01 -0.04 7.22 7.28 1nvbB1 TRP 95 HE1 0.10 -0.02 -0.02 -0.04 10.20 10.21 1nvbB1 TRP 95 HE3 -0.13 0.13 -0.10 -0.04 7.59 7.45 1nvbB1 TRP 95 HZ2 0.09 -0.00 -0.07 -0.04 7.44 7.41 1nvbB1 TRP 95 HZ3 -0.00 -0.02 -0.19 -0.04 7.13 6.87 1nvbB1 TRP 95 HH2 0.08 -0.13 -0.46 -0.04 7.19 6.64 1nvbB1 MET 96 H 0.17 0.58 -0.02 -0.55 8.47 8.66 1nvbB1 MET 96 HA -0.46 -0.01 0.39 -0.75 4.52 3.68 1nvbB1 MET 96 HB2 -0.03 0.10 0.20 -0.04 2.15 2.38 1nvbB1 MET 96 HB3 -0.22 -0.04 -0.00 -0.04 2.03 1.73 1nvbB1 MET 96 HG2 0.03 -0.08 -0.03 -0.04 2.63 2.51 1nvbB1 MET 96 HG3 0.25 0.15 0.04 -0.04 2.56 2.97 1nvbB1 MET 96 HE3 -0.55 -0.00 -0.11 -0.04 2.10 1.40 1nvbB1 LEU 97 H 0.07 0.57 -0.09 -0.55 8.37 8.37 1nvbB1 LEU 97 HA 0.04 -0.00 0.49 -0.75 4.35 4.12 1nvbB1 LEU 97 HB2 0.02 0.09 0.07 -0.04 1.64 1.78 1nvbB1 LEU 97 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 1nvbB1 LEU 97 HG 0.18 0.12 0.04 -0.04 1.64 1.93 1nvbB1 LEU 97 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1nvbB1 LEU 97 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1nvbB1 SER 98 H -0.08 0.36 -0.36 -0.55 8.46 7.83 1nvbB1 SER 98 HA -0.06 0.06 0.55 -0.75 4.49 4.29 1nvbB1 SER 98 HB2 -0.04 -0.12 0.16 -0.04 3.95 3.91 1nvbB1 SER 98 HB3 -0.02 -0.04 0.12 -0.04 3.93 3.95 1nvbB1 GLN 99 H -0.21 0.21 -0.62 -0.55 8.47 7.31 1nvbB1 GLN 99 HA -0.24 0.00 0.43 -0.75 4.36 3.80 1nvbB1 GLN 99 HB2 -0.20 0.02 0.07 -0.04 2.15 1.99 1nvbB1 GLN 99 HB3 -0.20 -0.05 0.04 -0.04 2.02 1.77 1nvbB1 GLN 99 HG2 -0.69 0.17 0.09 -0.04 2.40 1.93 1nvbB1 GLN 99 HG3 -0.54 -0.10 -0.00 -0.04 2.39 1.71 1nvbB1 GLN 99 HE21 -0.75 -0.11 -0.09 -0.04 6.97 5.98 1nvbB1 GLN 99 HE22 -1.26 0.44 -0.11 -0.04 7.69 6.72 1nvbB1 ASN 100 H -0.10 0.10 0.01 -0.55 8.53 8.00 1nvbB1 ASN 100 HA -0.05 0.11 0.81 -0.75 4.76 4.88 1nvbB1 ASN 100 HB2 -0.04 0.05 -0.14 -0.04 2.88 2.71 1nvbB1 ASN 100 HB3 -0.03 -0.05 0.15 -0.04 2.79 2.82 1nvbB1 ASN 100 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1nvbB1 ASN 100 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1nvbB1 PRO 101 HA -0.03 0.10 0.29 -0.51 4.44 4.29 1nvbB1 PRO 101 HB2 -0.02 0.10 0.05 -0.04 2.28 2.37 1nvbB1 PRO 101 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.00 1nvbB1 PRO 101 HG2 -0.01 0.08 -0.10 -0.04 2.03 1.96 1nvbB1 PRO 101 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1nvbB1 PRO 101 HD2 -0.01 0.10 0.27 -0.04 3.68 3.99 1nvbB1 PRO 101 HD3 -0.01 0.04 0.21 -0.04 3.65 3.85 1nvbB1 PRO 102 HA -0.08 0.09 0.40 -0.51 4.44 4.34 1nvbB1 PRO 102 HB2 -0.02 -0.10 -0.05 -0.04 2.28 2.07 1nvbB1 PRO 102 HB3 -0.03 0.17 0.26 -0.04 2.02 2.39 1nvbB1 PRO 102 HG2 -0.03 -0.09 0.09 -0.04 2.03 1.95 1nvbB1 PRO 102 HG3 -0.04 0.26 0.12 -0.04 2.03 2.33 1nvbB1 PRO 102 HD2 -0.02 0.01 0.14 -0.04 3.68 3.76 1nvbB1 PRO 102 HD3 -0.03 0.04 0.17 -0.04 3.65 3.79 1nvbB1 CYS 103 H -0.00 0.42 0.13 -0.55 8.50 8.49 1nvbB1 CYS 103 HA 0.01 0.01 0.51 -0.75 4.58 4.35 1nvbB1 CYS 103 HB2 0.07 -0.04 0.03 -0.04 2.97 2.99 1nvbB1 CYS 103 HB3 0.01 0.01 -0.03 -0.04 2.97 2.91 1nvbB1 GLY 104 H 0.04 0.05 0.13 -0.55 8.43 8.10 1nvbB1 GLY 104 HA2 0.04 0.21 0.55 -0.51 4.01 4.29 1nvbB1 GLY 104 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 1nvbB1 ARG 105 H 0.03 0.14 0.15 -0.55 8.46 8.22 1nvbB1 ARG 105 HA 0.10 0.24 0.51 -0.75 4.34 4.44 1nvbB1 ARG 105 HB2 0.03 -0.10 0.11 -0.04 1.90 1.90 1nvbB1 ARG 105 HB3 0.06 0.12 0.17 -0.04 1.80 2.10 1nvbB1 ARG 105 HG2 0.01 0.26 0.08 -0.04 1.67 1.98 1nvbB1 ARG 105 HG3 -0.02 -0.14 0.05 -0.04 1.67 1.52 1nvbB1 ARG 105 HD2 -0.02 0.02 0.06 -0.04 3.22 3.24 1nvbB1 ARG 105 HD3 0.00 -0.11 0.05 -0.04 3.22 3.12 1nvbB1 ASP 106 H 0.04 -0.11 -0.35 -0.55 8.40 7.43 1nvbB1 ASP 106 HA 0.03 0.21 0.66 -0.75 4.63 4.78 1nvbB1 ASP 106 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 1nvbB1 ASP 106 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 1nvbB1 THR 107 H 0.04 0.09 -0.33 -0.55 8.28 7.53 1nvbB1 THR 107 HA -0.06 0.15 0.36 -0.75 4.39 4.08 1nvbB1 THR 107 HB 0.06 0.14 -0.05 -0.04 4.32 4.44 1nvbB1 THR 107 HG23 -0.04 -0.04 -0.28 -0.04 1.22 0.83 1nvbB1 VAL 108 H -0.07 0.32 0.24 -0.55 8.24 8.18 1nvbB1 VAL 108 HA 0.09 0.26 0.74 -0.75 4.13 4.47 1nvbB1 VAL 108 HB -0.22 -0.10 0.14 -0.04 2.12 1.89 1nvbB1 VAL 108 HG13 0.27 -0.04 -0.24 -0.04 0.97 0.92 1nvbB1 VAL 108 HG23 -0.09 0.08 -0.17 -0.04 0.95 0.74 1nvbB1 VAL 109 H 0.16 0.64 0.18 -0.55 8.24 8.67 1nvbB1 VAL 109 HA 0.13 0.10 0.74 -0.75 4.13 4.35 1nvbB1 VAL 109 HB 0.18 0.01 0.08 -0.04 2.12 2.34 1nvbB1 VAL 109 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 1nvbB1 VAL 109 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 1nvbB1 ILE 110 H 0.16 0.92 0.49 -0.55 8.25 9.26 1nvbB1 ILE 110 HA 0.20 0.15 0.99 -0.75 4.18 4.76 1nvbB1 ILE 110 HB 0.16 -0.11 0.15 -0.04 1.89 2.05 1nvbB1 ILE 110 HG12 0.28 0.01 -0.20 -0.04 1.49 1.54 1nvbB1 ILE 110 HG13 0.27 0.11 -0.36 -0.04 1.21 1.20 1nvbB1 ILE 110 HG23 0.14 -0.02 -0.22 -0.04 0.93 0.79 1nvbB1 ILE 110 HD13 0.28 -0.02 -0.20 -0.04 0.88 0.90 1nvbB1 ALA 111 H 0.15 0.72 0.29 -0.55 8.40 9.01 1nvbB1 ALA 111 HA 0.04 0.14 0.81 -0.75 4.34 4.57 1nvbB1 ALA 111 HB3 0.11 -0.01 0.06 -0.04 1.41 1.53 1nvbB1 LEU 112 H -0.07 0.71 0.26 -0.55 8.37 8.73 1nvbB1 LEU 112 HA -0.34 0.29 1.00 -0.75 4.35 4.55 1nvbB1 LEU 112 HB2 -0.33 0.03 -0.10 -0.04 1.64 1.21 1nvbB1 LEU 112 HB3 -0.16 0.07 0.20 -0.04 1.64 1.70 1nvbB1 LEU 112 HG -0.38 -0.14 -0.05 -0.04 1.64 1.02 1nvbB1 LEU 112 HD13 -1.16 0.04 -0.03 -0.04 0.93 -0.26 1nvbB1 LEU 112 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 1nvbB1 GLY 113 H -0.23 0.48 0.07 -0.55 8.43 8.20 1nvbB1 GLY 113 HA2 -0.21 0.04 0.40 -0.51 4.01 3.73 1nvbB1 GLY 113 HA3 -0.12 -0.01 0.45 -0.51 4.01 3.82 1nvbB1 GLY 114 H -0.08 0.09 0.12 -0.55 8.43 8.01 1nvbB1 GLY 114 HA2 -0.09 0.08 0.64 -0.51 4.01 4.13 1nvbB1 GLY 114 HA3 -0.06 -0.00 0.42 -0.51 4.01 3.86 1nvbB1 GLY 115 H -0.03 0.12 0.12 -0.55 8.43 8.10 1nvbB1 GLY 115 HA2 -0.02 0.23 0.35 -0.51 4.01 4.06 1nvbB1 GLY 115 HA3 -0.02 0.12 0.30 -0.51 4.01 3.90 1nvbB1 VAL 116 H -0.02 -0.02 -0.19 -0.55 8.24 7.45 1nvbB1 VAL 116 HA -0.02 0.18 0.41 -0.75 4.13 3.95 1nvbB1 VAL 116 HB -0.02 -0.12 0.05 -0.04 2.12 1.99 1nvbB1 VAL 116 HG13 -0.01 0.10 -0.16 -0.04 0.97 0.86 1nvbB1 VAL 116 HG23 -0.02 0.00 -0.03 -0.04 0.95 0.87 1nvbB1 ILE 117 H -0.03 -0.06 -0.21 -0.55 8.25 7.39 1nvbB1 ILE 117 HA -0.01 0.15 0.30 -0.75 4.18 3.87 1nvbB1 ILE 117 HB -0.06 -0.11 -0.17 -0.04 1.89 1.51 1nvbB1 ILE 117 HG12 -0.03 -0.15 -0.01 -0.04 1.49 1.25 1nvbB1 ILE 117 HG13 -0.05 -0.02 0.02 -0.04 1.21 1.12 1nvbB1 ILE 117 HG23 -0.03 0.06 -0.28 -0.04 0.93 0.64 1nvbB1 ILE 117 HD13 -0.01 0.05 -0.18 -0.04 0.88 0.69 1nvbB1 GLY 118 H -0.01 0.12 -0.64 -0.55 8.43 7.35 1nvbB1 GLY 118 HA2 0.06 0.08 0.42 -0.51 4.01 4.06 1nvbB1 GLY 118 HA3 0.02 0.07 0.17 -0.51 4.01 3.75 1nvbB1 ASP 119 H 0.00 0.67 0.05 -0.55 8.40 8.57 1nvbB1 ASP 119 HA 0.02 0.15 0.51 -0.75 4.63 4.55 1nvbB1 ASP 119 HB2 -0.02 -0.03 0.22 -0.04 2.71 2.85 1nvbB1 ASP 119 HB3 -0.03 -0.00 0.12 -0.04 2.70 2.75 1nvbB1 LEU 120 H 0.01 0.43 -0.06 -0.55 8.37 8.20 1nvbB1 LEU 120 HA 0.07 0.06 0.41 -0.75 4.35 4.14 1nvbB1 LEU 120 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 1nvbB1 LEU 120 HB3 -0.01 -0.08 0.07 -0.04 1.64 1.59 1nvbB1 LEU 120 HG -0.03 -0.00 -0.20 -0.04 1.64 1.36 1nvbB1 LEU 120 HD13 0.02 -0.03 0.07 -0.04 0.93 0.94 1nvbB1 LEU 120 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 1nvbB1 THR 121 H -0.01 0.31 -0.32 -0.55 8.28 7.71 1nvbB1 THR 121 HA -0.07 -0.00 0.31 -0.75 4.39 3.87 1nvbB1 THR 121 HB 0.04 0.13 0.15 -0.04 4.32 4.59 1nvbB1 THR 121 HG23 0.04 -0.01 -0.28 -0.04 1.22 0.92 1nvbB1 GLY 122 H -0.05 0.61 -0.21 -0.55 8.43 8.24 1nvbB1 GLY 122 HA2 -1.37 0.04 0.31 -0.51 4.01 2.48 1nvbB1 GLY 122 HA3 -0.17 0.11 0.24 -0.51 4.01 3.69 1nvbB1 PHE 123 H 0.07 0.55 -0.25 -0.55 8.34 8.16 1nvbB1 PHE 123 HA -0.14 0.04 0.39 -0.75 4.62 4.15 1nvbB1 PHE 123 HB2 -0.07 0.02 0.05 -0.04 3.15 3.11 1nvbB1 PHE 123 HB3 -0.09 0.08 0.09 -0.04 3.06 3.10 1nvbB1 PHE 123 HD2 -0.09 0.01 -0.16 -0.04 7.28 7.00 1nvbB1 PHE 123 HE2 -0.07 0.02 -0.29 -0.04 7.38 7.00 1nvbB1 PHE 123 HZ -0.06 0.02 -0.21 -0.04 7.32 7.03 1nvbB1 VAL 124 H -0.07 0.68 -0.01 -0.55 8.24 8.29 1nvbB1 VAL 124 HA -0.28 -0.04 0.27 -0.75 4.13 3.32 1nvbB1 VAL 124 HB -0.14 0.12 0.06 -0.04 2.12 2.11 1nvbB1 VAL 124 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 1nvbB1 VAL 124 HG23 -0.12 0.10 0.01 -0.04 0.95 0.90 1nvbB1 ALA 125 H -0.22 0.43 -0.55 -0.55 8.40 7.51 1nvbB1 ALA 125 HA -0.08 0.01 0.48 -0.75 4.34 3.99 1nvbB1 ALA 125 HB3 -0.07 0.09 -0.04 -0.04 1.41 1.35 1nvbB1 SER 126 H -0.38 0.36 -0.15 -0.55 8.46 7.74 1nvbB1 SER 126 HA -2.35 0.08 0.34 -0.75 4.49 1.80 1nvbB1 SER 126 HB2 -0.50 -0.06 -0.05 -0.04 3.95 3.29 1nvbB1 SER 126 HB3 -0.36 0.04 0.02 -0.04 3.93 3.59 1nvbB1 THR 127 H -0.35 0.27 -0.47 -0.55 8.28 7.18 1nvbB1 THR 127 HA -0.28 0.24 0.83 -0.75 4.39 4.43 1nvbB1 THR 127 HB -0.22 -0.08 0.01 -0.04 4.32 3.98 1nvbB1 THR 127 HG23 -0.29 0.01 -0.23 -0.04 1.22 0.68 1nvbB1 TYR 128 H -0.10 0.32 -0.19 -0.55 8.29 7.76 1nvbB1 TYR 128 HA -0.14 -0.06 0.41 -0.75 4.56 4.01 1nvbB1 TYR 128 HB2 -0.13 0.31 0.17 -0.04 3.06 3.37 1nvbB1 TYR 128 HB3 -0.09 0.03 0.09 -0.04 2.98 2.97 1nvbB1 TYR 128 HD2 -0.06 0.00 -0.12 -0.04 7.15 6.94 1nvbB1 TYR 128 HE2 -0.04 0.09 -0.12 -0.04 6.85 6.74 1nvbB1 MET 129 H -0.38 0.11 0.23 -0.55 8.47 7.88 1nvbB1 MET 129 HA -0.23 -0.03 0.33 -0.75 4.52 3.83 1nvbB1 MET 129 HB2 -0.19 0.23 -0.21 -0.04 2.15 1.95 1nvbB1 MET 129 HB3 -0.15 -0.04 0.16 -0.04 2.03 1.96 1nvbB1 MET 129 HG2 -0.41 -0.04 0.02 -0.04 2.63 2.16 1nvbB1 MET 129 HG3 -1.05 0.00 -0.21 -0.04 2.56 1.26 1nvbB1 MET 129 HE3 -0.17 0.00 -0.03 -0.04 2.10 1.86 1nvbB1 ARG 130 H -0.16 0.43 -0.48 -0.55 8.46 7.69 1nvbB1 ARG 130 HA -0.16 -0.01 0.18 -0.75 4.34 3.60 1nvbB1 ARG 130 HB2 -0.05 0.24 0.01 -0.04 1.90 2.06 1nvbB1 ARG 130 HB3 -0.05 -0.04 0.14 -0.04 1.80 1.81 1nvbB1 ARG 130 HG2 -0.09 -0.01 -0.03 -0.04 1.67 1.50 1nvbB1 ARG 130 HG3 -0.08 -0.07 -0.31 -0.04 1.67 1.17 1nvbB1 ARG 130 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1nvbB1 ARG 130 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.14 1nvbB1 GLY 131 H -0.09 0.65 -0.89 -0.55 8.43 7.55 1nvbB1 GLY 131 HA2 -0.39 0.12 0.26 -0.51 4.01 3.49 1nvbB1 GLY 131 HA3 -0.02 0.10 0.86 -0.51 4.01 4.44 1nvbB1 VAL 132 H 0.20 0.51 0.21 -0.55 8.24 8.62 1nvbB1 VAL 132 HA 0.25 0.21 0.80 -0.75 4.13 4.63 1nvbB1 VAL 132 HB 0.16 0.16 -0.00 -0.04 2.12 2.40 1nvbB1 VAL 132 HG13 0.26 0.02 -0.21 -0.04 0.97 1.01 1nvbB1 VAL 132 HG23 0.11 -0.00 -0.11 -0.04 0.95 0.90 1nvbB1 ARG 133 H 0.20 0.29 0.17 -0.55 8.46 8.56 1nvbB1 ARG 133 HA 0.30 0.10 0.54 -0.75 4.34 4.53 1nvbB1 ARG 133 HB2 0.12 0.07 0.11 -0.04 1.90 2.16 1nvbB1 ARG 133 HB3 0.09 -0.10 0.14 -0.04 1.80 1.90 1nvbB1 ARG 133 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 1nvbB1 ARG 133 HG3 0.12 0.02 0.10 -0.04 1.67 1.86 1nvbB1 ARG 133 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1nvbB1 ARG 133 HD3 0.04 -0.03 0.04 -0.04 3.22 3.22 1nvbB1 TYR 134 H 0.20 0.23 0.33 -0.55 8.29 8.50 1nvbB1 TYR 134 HA 0.13 0.27 0.63 -0.75 4.56 4.83 1nvbB1 TYR 134 HB2 0.11 -0.01 0.05 -0.04 3.06 3.17 1nvbB1 TYR 134 HB3 0.16 0.09 -0.21 -0.04 2.98 2.98 1nvbB1 TYR 134 HD2 0.18 -0.00 -0.17 -0.04 7.15 7.12 1nvbB1 TYR 134 HE2 0.16 0.05 -0.28 -0.04 6.85 6.75 1nvbB1 VAL 135 H 0.19 0.56 0.40 -0.55 8.24 8.84 1nvbB1 VAL 135 HA -0.18 0.15 1.10 -0.75 4.13 4.44 1nvbB1 VAL 135 HB 0.17 0.02 -0.05 -0.04 2.12 2.23 1nvbB1 VAL 135 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.90 1nvbB1 VAL 135 HG23 0.27 0.00 -0.06 -0.04 0.95 1.12 1nvbB1 GLN 136 H -0.14 0.71 0.44 -0.55 8.47 8.94 1nvbB1 GLN 136 HA 0.04 0.09 0.92 -0.75 4.36 4.66 1nvbB1 GLN 136 HB2 -0.10 0.04 0.29 -0.04 2.15 2.34 1nvbB1 GLN 136 HB3 -0.03 -0.12 0.06 -0.04 2.02 1.90 1nvbB1 GLN 136 HG2 -0.15 -0.01 -0.10 -0.04 2.40 2.10 1nvbB1 GLN 136 HG3 -0.05 0.24 0.10 -0.04 2.39 2.63 1nvbB1 GLN 136 HE21 0.14 -0.13 -0.12 -0.04 6.97 6.83 1nvbB1 GLN 136 HE22 0.18 0.12 -0.05 -0.04 7.69 7.91 1nvbB1 VAL 137 H -0.04 0.59 0.22 -0.55 8.24 8.46 1nvbB1 VAL 137 HA 0.06 0.17 0.94 -0.75 4.13 4.55 1nvbB1 VAL 137 HB -0.32 0.01 0.27 -0.04 2.12 2.05 1nvbB1 VAL 137 HG13 -0.42 -0.02 -0.01 -0.04 0.97 0.48 1nvbB1 VAL 137 HG23 0.17 0.01 -0.26 -0.04 0.95 0.83 1nvbB1 PRO 138 HA -0.19 0.14 0.55 -0.51 4.44 4.43 1nvbB1 PRO 138 HB2 -0.10 -0.09 -0.21 -0.04 2.28 1.84 1nvbB1 PRO 138 HB3 -0.08 0.05 -0.23 -0.04 2.02 1.72 1nvbB1 PRO 138 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.95 1nvbB1 PRO 138 HG3 -0.04 0.09 -0.17 -0.04 2.03 1.86 1nvbB1 PRO 138 HD2 0.01 0.26 -0.08 -0.04 3.68 3.82 1nvbB1 PRO 138 HD3 -0.05 0.11 -0.23 -0.04 3.65 3.44 1nvbB1 THR 139 H -0.30 0.26 0.12 -0.55 8.28 7.81 1nvbB1 THR 139 HA -0.74 0.26 0.87 -0.75 4.39 4.03 1nvbB1 THR 139 HB -0.43 0.03 0.12 -0.04 4.32 3.99 1nvbB1 THR 139 HG23 -1.40 0.08 -0.10 -0.04 1.22 -0.25 1nvbB1 THR 140 H -0.15 0.11 -0.02 -0.55 8.28 7.67 1nvbB1 THR 140 HA -0.04 0.36 0.88 -0.75 4.39 4.83 1nvbB1 THR 140 HB -0.04 0.04 0.11 -0.04 4.32 4.39 1nvbB1 THR 140 HG23 -0.06 0.03 -0.15 -0.04 1.22 1.00 1nvbB1 LEU 141 H -0.10 0.28 0.08 -0.55 8.37 8.09 1nvbB1 LEU 141 HA -0.16 0.13 0.29 -0.75 4.35 3.86 1nvbB1 LEU 141 HB2 -0.45 0.10 0.10 -0.04 1.64 1.35 1nvbB1 LEU 141 HB3 -0.35 -0.02 0.14 -0.04 1.64 1.37 1nvbB1 LEU 141 HG -0.28 -0.03 -0.29 -0.04 1.64 1.00 1nvbB1 LEU 141 HD13 -0.28 0.01 -0.04 -0.04 0.93 0.57 1nvbB1 LEU 141 HD23 -0.92 0.04 -0.07 -0.04 0.89 -0.11 1nvbB1 LEU 142 H -0.10 0.10 -0.09 -0.55 8.37 7.73 1nvbB1 LEU 142 HA -0.07 0.21 0.42 -0.75 4.35 4.15 1nvbB1 LEU 142 HB2 -0.04 0.02 0.14 -0.04 1.64 1.71 1nvbB1 LEU 142 HB3 -0.02 -0.11 0.03 -0.04 1.64 1.51 1nvbB1 LEU 142 HG 0.02 0.12 0.12 -0.04 1.64 1.85 1nvbB1 LEU 142 HD13 0.08 0.03 -0.04 -0.04 0.93 0.95 1nvbB1 LEU 142 HD23 0.08 -0.03 -0.11 -0.04 0.89 0.79 1nvbB1 ALA 143 H -0.07 0.15 -0.46 -0.55 8.40 7.48 1nvbB1 ALA 143 HA -0.03 -0.01 0.64 -0.75 4.34 4.19 1nvbB1 ALA 143 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 1nvbB1 MET 144 H -0.08 0.40 -0.06 -0.55 8.47 8.18 1nvbB1 MET 144 HA -0.06 0.10 0.38 -0.75 4.52 4.19 1nvbB1 MET 144 HB2 -0.09 0.05 -0.06 -0.04 2.15 2.01 1nvbB1 MET 144 HB3 -0.07 -0.01 -0.04 -0.04 2.03 1.88 1nvbB1 MET 144 HG2 -0.06 0.01 -0.19 -0.04 2.63 2.35 1nvbB1 MET 144 HG3 -0.08 0.26 -0.13 -0.04 2.56 2.56 1nvbB1 MET 144 HE3 0.06 0.03 -0.32 -0.04 2.10 1.83 1nvbB1 VAL 145 H -0.07 0.32 -0.22 -0.55 8.24 7.72 1nvbB1 VAL 145 HA -0.05 0.20 0.66 -0.75 4.13 4.19 1nvbB1 VAL 145 HB -0.05 0.03 -0.01 -0.04 2.12 2.04 1nvbB1 VAL 145 HG13 -0.11 0.00 -0.07 -0.04 0.97 0.74 1nvbB1 VAL 145 HG23 -0.07 0.03 -0.15 -0.04 0.95 0.72 1nvbB1 ASP 146 H -0.03 -0.01 -0.37 -0.55 8.40 7.44 1nvbB1 ASP 146 HA -0.00 0.23 0.70 -0.75 4.63 4.80 1nvbB1 ASP 146 HB2 0.01 0.05 -0.26 -0.04 2.71 2.47 1nvbB1 ASP 146 HB3 0.02 -0.05 0.09 -0.04 2.70 2.73 1nvbB1 SER 147 H 0.00 0.28 0.29 -0.55 8.46 8.49 1nvbB1 SER 147 HA 0.01 0.22 0.33 -0.75 4.49 4.30 1nvbB1 SER 147 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 1nvbB1 SER 147 HB3 0.02 -0.04 0.07 -0.04 3.93 3.93 1nvbB1 SER 148 H -0.02 0.45 -0.05 -0.55 8.46 8.29 1nvbB1 SER 148 HA 0.01 0.14 0.62 -0.75 4.49 4.51 1nvbB1 SER 148 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.89 1nvbB1 SER 148 HB3 -0.04 -0.19 -0.03 -0.04 3.93 3.63 1nvbB1 ILE 149 H -0.02 0.27 -0.39 -0.55 8.25 7.56 1nvbB1 ILE 149 HA -0.04 0.16 0.83 -0.75 4.18 4.37 1nvbB1 ILE 149 HB -0.02 0.08 -0.08 -0.04 1.89 1.82 1nvbB1 ILE 149 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 1nvbB1 ILE 149 HG13 -0.04 -0.14 -0.36 -0.04 1.21 0.63 1nvbB1 ILE 149 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 1nvbB1 ILE 149 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1nvbB1 GLY 150 H -0.04 0.17 0.01 -0.55 8.43 8.04 1nvbB1 GLY 150 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 1nvbB1 GLY 150 HA3 -0.02 0.23 0.86 -0.51 4.01 4.57 1nvbB1 GLY 151 H 0.02 0.21 -0.35 -0.55 8.43 7.76 1nvbB1 GLY 151 HA2 0.10 0.16 0.17 -0.51 4.01 3.93 1nvbB1 GLY 151 HA3 0.04 0.12 0.43 -0.51 4.01 4.09 1nvbB1 LYS 152 H 0.03 0.03 -0.39 -0.55 8.42 7.53 1nvbB1 LYS 152 HA 0.03 0.11 0.52 -0.75 4.32 4.23 1nvbB1 LYS 152 HB2 0.00 -0.02 0.02 -0.04 1.87 1.83 1nvbB1 LYS 152 HB3 -0.01 -0.03 -0.14 -0.04 1.79 1.57 1nvbB1 LYS 152 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.38 1nvbB1 LYS 152 HG3 -0.00 0.05 -0.09 -0.04 1.46 1.37 1nvbB1 LYS 152 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1nvbB1 LYS 152 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.48 1nvbB1 LYS 152 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.87 1nvbB1 LYS 152 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1nvbB1 THR 153 H -0.03 0.57 0.37 -0.55 8.28 8.65 1nvbB1 THR 153 HA -0.02 0.06 0.86 -0.75 4.39 4.54 1nvbB1 THR 153 HB 0.02 0.11 0.19 -0.04 4.32 4.60 1nvbB1 THR 153 HG23 0.13 0.05 -0.32 -0.04 1.22 1.04 1nvbB1 ALA 154 H -0.11 0.26 0.20 -0.55 8.40 8.20 1nvbB1 ALA 154 HA -0.68 0.05 0.56 -0.75 4.34 3.52 1nvbB1 ALA 154 HB3 -0.20 0.06 -0.09 -0.04 1.41 1.13 1nvbB1 ILE 155 H -0.16 0.70 0.34 -0.55 8.25 8.58 1nvbB1 ILE 155 HA -0.01 0.05 0.57 -0.75 4.18 4.04 1nvbB1 ILE 155 HB 0.05 -0.07 -0.24 -0.04 1.89 1.59 1nvbB1 ILE 155 HG12 0.34 0.02 -0.22 -0.04 1.49 1.59 1nvbB1 ILE 155 HG13 0.03 0.13 -0.05 -0.04 1.21 1.29 1nvbB1 ILE 155 HG23 0.23 -0.00 -0.25 -0.04 0.93 0.87 1nvbB1 ILE 155 HD13 0.06 -0.01 -0.33 -0.04 0.88 0.56 1nvbB1 ASP 156 H -0.01 0.49 0.13 -0.55 8.40 8.46 1nvbB1 ASP 156 HA -0.05 0.06 1.11 -0.75 4.63 5.00 1nvbB1 ASP 156 HB2 -0.02 0.13 0.17 -0.04 2.71 2.95 1nvbB1 ASP 156 HB3 -0.03 0.21 0.12 -0.04 2.70 2.96 1nvbB1 THR 157 H -0.03 0.35 0.30 -0.55 8.28 8.35 1nvbB1 THR 157 HA 0.00 0.17 0.94 -0.75 4.39 4.75 1nvbB1 THR 157 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1nvbB1 THR 157 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 1nvbB1 PRO 158 HA 0.01 0.10 0.38 -0.51 4.44 4.43 1nvbB1 PRO 158 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 1nvbB1 PRO 158 HB3 0.02 0.06 0.14 -0.04 2.02 2.19 1nvbB1 PRO 158 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1nvbB1 PRO 158 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 1nvbB1 PRO 158 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1nvbB1 PRO 158 HD3 0.01 0.10 0.26 -0.04 3.65 3.97 1nvbB1 LEU 159 H 0.01 -0.05 -0.74 -0.55 8.37 7.04 1nvbB1 LEU 159 HA 0.06 0.25 0.94 -0.75 4.35 4.85 1nvbB1 LEU 159 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.54 1nvbB1 LEU 159 HB3 0.00 0.05 0.11 -0.04 1.64 1.76 1nvbB1 LEU 159 HG 0.05 -0.06 -0.18 -0.04 1.64 1.41 1nvbB1 LEU 159 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 1nvbB1 LEU 159 HD23 0.16 0.02 0.01 -0.04 0.89 1.04 1nvbB1 GLY 160 H -0.01 0.51 0.07 -0.55 8.43 8.45 1nvbB1 GLY 160 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 1nvbB1 GLY 160 HA3 -0.05 0.23 0.67 -0.51 4.01 4.34 1nvbB1 LYS 161 H -0.11 0.19 0.09 -0.55 8.42 8.04 1nvbB1 LYS 161 HA -0.11 0.04 0.65 -0.75 4.32 4.14 1nvbB1 LYS 161 HB2 -0.41 0.04 0.07 -0.04 1.87 1.54 1nvbB1 LYS 161 HB3 -0.37 -0.00 -0.07 -0.04 1.79 1.31 1nvbB1 LYS 161 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.34 1nvbB1 LYS 161 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.39 1nvbB1 LYS 161 HD2 -0.07 0.03 -0.05 -0.04 1.69 1.56 1nvbB1 LYS 161 HD3 -0.02 0.01 -0.13 -0.04 1.68 1.51 1nvbB1 LYS 161 HE2 -0.06 -0.04 -0.07 -0.04 2.99 2.78 1nvbB1 LYS 161 HE3 -0.15 0.05 -0.05 -0.04 2.99 2.79 1nvbB1 ASN 162 H -0.13 0.05 0.05 -0.55 8.53 7.95 1nvbB1 ASN 162 HA -0.13 0.17 0.29 -0.75 4.76 4.34 1nvbB1 ASN 162 HB2 -0.17 0.09 -0.12 -0.04 2.88 2.63 1nvbB1 ASN 162 HB3 -0.13 0.07 -0.05 -0.04 2.79 2.63 1nvbB1 ASN 162 HD21 -0.11 -0.08 -0.14 -0.04 7.03 6.66 1nvbB1 ASN 162 HD22 -0.15 0.08 -0.19 -0.04 7.74 7.44 1nvbB1 LEU 163 H -0.09 0.02 -0.07 -0.55 8.37 7.68 1nvbB1 LEU 163 HA -0.08 0.24 0.67 -0.75 4.35 4.43 1nvbB1 LEU 163 HB2 -0.05 -0.14 -0.00 -0.04 1.64 1.40 1nvbB1 LEU 163 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 1nvbB1 LEU 163 HG -0.08 -0.06 -0.48 -0.04 1.64 0.97 1nvbB1 LEU 163 HD13 -0.05 -0.00 -0.21 -0.04 0.93 0.62 1nvbB1 LEU 163 HD23 -0.08 0.06 -0.09 -0.04 0.89 0.74 1nvbB1 ILE 164 H -0.09 0.15 0.04 -0.55 8.25 7.80 1nvbB1 ILE 164 HA -0.08 0.27 0.93 -0.75 4.18 4.54 1nvbB1 ILE 164 HB 0.02 -0.10 -0.02 -0.04 1.89 1.74 1nvbB1 ILE 164 HG12 -0.02 -0.13 -0.28 -0.04 1.49 1.02 1nvbB1 ILE 164 HG13 0.02 -0.04 -0.11 -0.04 1.21 1.04 1nvbB1 ILE 164 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 1nvbB1 ILE 164 HD13 -0.01 0.08 -0.10 -0.04 0.88 0.81 1nvbB1 GLY 165 H -0.22 0.39 0.16 -0.55 8.43 8.21 1nvbB1 GLY 165 HA2 -2.31 -0.04 0.25 -0.51 4.01 1.40 1nvbB1 GLY 165 HA3 -0.69 0.19 0.53 -0.51 4.01 3.53 1nvbB1 ALA 166 H -0.39 0.38 0.11 -0.55 8.40 7.96 1nvbB1 ALA 166 HA -0.04 0.12 0.55 -0.75 4.34 4.22 1nvbB1 ALA 166 HB3 0.11 0.03 -0.13 -0.04 1.41 1.38 1nvbB1 ILE 167 H 0.10 0.20 0.06 -0.55 8.25 8.06 1nvbB1 ILE 167 HA 0.10 0.24 0.83 -0.75 4.18 4.59 1nvbB1 ILE 167 HB 0.08 -0.04 0.14 -0.04 1.89 2.03 1nvbB1 ILE 167 HG12 0.02 -0.01 -0.14 -0.04 1.49 1.32 1nvbB1 ILE 167 HG13 0.01 -0.06 -0.17 -0.04 1.21 0.96 1nvbB1 ILE 167 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 1nvbB1 ILE 167 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 1nvbB1 TRP 168 H 0.31 0.53 0.05 -0.55 7.97 8.32 1nvbB1 TRP 168 HA 0.08 0.10 0.81 -0.75 4.62 4.86 1nvbB1 TRP 168 HB2 0.08 -0.10 -0.16 -0.04 3.23 3.01 1nvbB1 TRP 168 HB3 0.11 0.00 0.04 -0.04 3.23 3.34 1nvbB1 TRP 168 HD1 0.09 -0.07 -0.15 -0.04 7.22 7.04 1nvbB1 TRP 168 HE1 0.13 0.56 -0.08 -0.04 10.20 10.78 1nvbB1 TRP 168 HE3 0.06 0.01 0.03 -0.04 7.59 7.65 1nvbB1 TRP 168 HZ2 0.06 -0.02 -0.20 -0.04 7.44 7.24 1nvbB1 TRP 168 HZ3 0.04 -0.06 0.04 -0.04 7.13 7.11 1nvbB1 TRP 168 HH2 0.04 0.01 0.02 -0.04 7.19 7.22 1nvbB1 GLN 169 H -0.19 0.13 0.05 -0.55 8.47 7.91 1nvbB1 GLN 169 HA -0.02 0.01 0.47 -0.75 4.36 4.06 1nvbB1 GLN 169 HB2 -0.23 -0.01 0.05 -0.04 2.15 1.92 1nvbB1 GLN 169 HB3 -0.14 0.09 -0.04 -0.04 2.02 1.90 1nvbB1 GLN 169 HG2 -0.09 -0.01 -0.01 -0.04 2.40 2.25 1nvbB1 GLN 169 HG3 -0.09 0.00 -0.03 -0.04 2.39 2.23 1nvbB1 GLN 169 HE21 -0.01 0.50 0.10 -0.04 6.97 7.53 1nvbB1 GLN 169 HE22 -0.01 -0.05 -0.10 -0.04 7.69 7.48 1nvbB1 PRO 170 HA -0.76 0.13 0.56 -0.51 4.44 3.85 1nvbB1 PRO 170 HB2 -0.47 0.02 0.08 -0.04 2.28 1.87 1nvbB1 PRO 170 HB3 -0.95 -0.01 0.03 -0.04 2.02 1.04 1nvbB1 PRO 170 HG2 -0.20 -0.01 -0.06 -0.04 2.03 1.71 1nvbB1 PRO 170 HG3 -0.17 0.10 0.06 -0.04 2.03 1.98 1nvbB1 PRO 170 HD2 -0.10 -0.01 0.15 -0.04 3.68 3.68 1nvbB1 PRO 170 HD3 -0.02 0.16 0.19 -0.04 3.65 3.94 1nvbB1 THR 171 H -0.24 0.57 0.41 -0.55 8.28 8.48 1nvbB1 THR 171 HA -0.13 0.12 0.53 -0.75 4.39 4.15 1nvbB1 THR 171 HB -0.03 -0.04 0.03 -0.04 4.32 4.24 1nvbB1 THR 171 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.15 1nvbB1 LYS 172 H -0.19 0.18 0.15 -0.55 8.42 8.01 1nvbB1 LYS 172 HA -0.22 0.33 0.80 -0.75 4.32 4.47 1nvbB1 LYS 172 HB2 -0.08 -0.10 -0.04 -0.04 1.87 1.61 1nvbB1 LYS 172 HB3 -0.74 -0.04 -0.07 -0.04 1.79 0.91 1nvbB1 LYS 172 HG2 -0.02 0.05 -0.50 -0.04 1.46 0.95 1nvbB1 LYS 172 HG3 0.10 -0.06 -0.18 -0.04 1.46 1.29 1nvbB1 LYS 172 HD2 -0.14 -0.08 -0.01 -0.04 1.69 1.43 1nvbB1 LYS 172 HD3 -0.10 0.18 0.20 -0.04 1.68 1.92 1nvbB1 LYS 172 HE2 0.02 0.04 -0.06 -0.04 2.99 2.96 1nvbB1 LYS 172 HE3 0.10 -0.09 -0.08 -0.04 2.99 2.87 1nvbB1 ILE 173 H -0.37 0.68 0.28 -0.55 8.25 8.28 1nvbB1 ILE 173 HA -0.18 0.15 0.95 -0.75 4.18 4.35 1nvbB1 ILE 173 HB -0.14 -0.08 0.10 -0.04 1.89 1.73 1nvbB1 ILE 173 HG12 -0.15 0.07 -0.07 -0.04 1.49 1.31 1nvbB1 ILE 173 HG13 -0.17 -0.00 -0.54 -0.04 1.21 0.46 1nvbB1 ILE 173 HG23 -0.07 -0.03 -0.17 -0.04 0.93 0.61 1nvbB1 ILE 173 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.61 1nvbB1 TYR 174 H 0.04 0.73 0.28 -0.55 8.29 8.79 1nvbB1 TYR 174 HA 0.05 0.40 1.13 -0.75 4.56 5.38 1nvbB1 TYR 174 HB2 0.13 -0.01 0.22 -0.04 3.06 3.36 1nvbB1 TYR 174 HB3 0.18 -0.14 -0.03 -0.04 2.98 2.95 1nvbB1 TYR 174 HD2 0.19 0.05 -0.14 -0.04 7.15 7.21 1nvbB1 TYR 174 HE2 0.29 0.04 -0.17 -0.04 6.85 6.98 1nvbB1 ILE 175 H 0.03 0.59 0.15 -0.55 8.25 8.48 1nvbB1 ILE 175 HA 0.02 0.10 0.59 -0.75 4.18 4.15 1nvbB1 ILE 175 HB -0.04 0.02 0.19 -0.04 1.89 2.02 1nvbB1 ILE 175 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.42 1nvbB1 ILE 175 HG13 -0.04 -0.06 -0.03 -0.04 1.21 1.04 1nvbB1 ILE 175 HG23 -0.09 -0.05 -0.10 -0.04 0.93 0.65 1nvbB1 ILE 175 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 1nvbB1 ASP 176 H 0.17 0.45 0.14 -0.55 8.40 8.62 1nvbB1 ASP 176 HA -0.07 0.46 0.96 -0.75 4.63 5.23 1nvbB1 ASP 176 HB2 0.09 0.07 0.07 -0.04 2.71 2.89 1nvbB1 ASP 176 HB3 -0.10 0.13 0.24 -0.04 2.70 2.92 1nvbB1 LEU 177 H -0.35 0.46 0.07 -0.55 8.37 8.01 1nvbB1 LEU 177 HA -0.16 0.07 0.30 -0.75 4.35 3.81 1nvbB1 LEU 177 HB2 -1.90 -0.05 -0.02 -0.04 1.64 -0.36 1nvbB1 LEU 177 HB3 -0.58 0.04 -0.02 -0.04 1.64 1.04 1nvbB1 LEU 177 HG -0.44 0.09 -0.00 -0.04 1.64 1.25 1nvbB1 LEU 177 HD13 -0.67 0.01 -0.06 -0.04 0.93 0.18 1nvbB1 LEU 177 HD23 -0.21 0.01 -0.07 -0.04 0.89 0.57 1nvbB1 GLU 178 H -0.10 -0.02 -0.25 -0.55 8.60 7.69 1nvbB1 GLU 178 HA 0.29 0.09 0.34 -0.75 4.29 4.26 1nvbB1 GLU 178 HB2 0.18 -0.20 0.19 -0.04 2.09 2.22 1nvbB1 GLU 178 HB3 -0.14 0.01 0.04 -0.04 1.99 1.85 1nvbB1 GLU 178 HG2 0.07 0.08 0.01 -0.04 2.34 2.46 1nvbB1 GLU 178 HG3 0.12 0.05 0.09 -0.04 2.34 2.56 1nvbB1 PHE 179 H -0.02 0.63 -0.43 -0.55 8.34 7.97 1nvbB1 PHE 179 HA -0.03 0.07 0.45 -0.75 4.62 4.37 1nvbB1 PHE 179 HB2 -0.11 0.12 0.07 -0.04 3.15 3.19 1nvbB1 PHE 179 HB3 -0.12 0.02 0.06 -0.04 3.06 2.97 1nvbB1 PHE 179 HD2 -0.54 0.07 0.11 -0.04 7.28 6.89 1nvbB1 PHE 179 HE2 -1.08 0.02 -0.01 -0.04 7.38 6.26 1nvbB1 PHE 179 HZ -1.53 0.02 -0.04 -0.04 7.32 5.73 1nvbB1 LEU 180 H 0.19 0.74 -0.11 -0.55 8.37 8.65 1nvbB1 LEU 180 HA 0.25 -0.01 0.45 -0.75 4.35 4.30 1nvbB1 LEU 180 HB2 0.27 0.12 0.07 -0.04 1.64 2.06 1nvbB1 LEU 180 HB3 0.43 0.02 0.04 -0.04 1.64 2.09 1nvbB1 LEU 180 HG 0.07 -0.00 -0.02 -0.04 1.64 1.64 1nvbB1 LEU 180 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.75 1nvbB1 LEU 180 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1nvbB1 GLU 181 H 0.28 0.29 -0.41 -0.55 8.60 8.22 1nvbB1 GLU 181 HA 0.21 -0.01 0.35 -0.75 4.29 4.09 1nvbB1 GLU 181 HB2 0.20 0.12 0.08 -0.04 2.09 2.45 1nvbB1 GLU 181 HB3 0.14 0.03 0.08 -0.04 1.99 2.20 1nvbB1 GLU 181 HG2 0.26 -0.05 0.11 -0.04 2.34 2.62 1nvbB1 GLU 181 HG3 0.16 0.01 0.09 -0.04 2.34 2.56 1nvbB1 THR 182 H 0.24 0.22 -0.42 -0.55 8.28 7.78 1nvbB1 THR 182 HA 0.11 0.26 0.92 -0.75 4.39 4.93 1nvbB1 THR 182 HB 0.13 -0.05 0.12 -0.04 4.32 4.47 1nvbB1 THR 182 HG23 0.13 -0.00 -0.10 -0.04 1.22 1.21 1nvbB1 LEU 183 H 0.22 0.22 -0.16 -0.55 8.37 8.10 1nvbB1 LEU 183 HA 0.13 -0.01 0.52 -0.75 4.35 4.23 1nvbB1 LEU 183 HB2 0.19 0.00 0.18 -0.04 1.64 1.97 1nvbB1 LEU 183 HB3 0.32 0.14 0.18 -0.04 1.64 2.23 1nvbB1 LEU 183 HG 0.18 0.18 -0.13 -0.04 1.64 1.82 1nvbB1 LEU 183 HD13 0.06 0.00 0.13 -0.04 0.93 1.08 1nvbB1 LEU 183 HD23 0.12 -0.04 -0.05 -0.04 0.89 0.88 1nvbB1 PRO 184 HA 0.07 0.18 0.47 -0.51 4.44 4.66 1nvbB1 PRO 184 HB2 0.07 -0.26 0.11 -0.04 2.28 2.16 1nvbB1 PRO 184 HB3 0.05 0.06 0.18 -0.04 2.02 2.27 1nvbB1 PRO 184 HG2 0.05 -0.04 0.15 -0.04 2.03 2.14 1nvbB1 PRO 184 HG3 0.06 0.19 0.16 -0.04 2.03 2.39 1nvbB1 PRO 184 HD2 0.08 -0.10 0.27 -0.04 3.68 3.88 1nvbB1 PRO 184 HD3 0.09 0.33 0.35 -0.04 3.65 4.37 1nvbB1 VAL 185 H 0.06 0.20 0.19 -0.55 8.24 8.14 1nvbB1 VAL 185 HA 0.10 0.20 0.36 -0.75 4.13 4.03 1nvbB1 VAL 185 HB 0.04 -0.11 0.16 -0.04 2.12 2.18 1nvbB1 VAL 185 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1nvbB1 VAL 185 HG23 0.01 0.08 0.07 -0.04 0.95 1.07 1nvbB1 ARG 186 H 0.07 0.13 -0.05 -0.55 8.46 8.05 1nvbB1 ARG 186 HA 0.08 0.15 0.39 -0.75 4.34 4.20 1nvbB1 ARG 186 HB2 0.04 0.09 0.13 -0.04 1.90 2.12 1nvbB1 ARG 186 HB3 0.05 -0.06 0.09 -0.04 1.80 1.84 1nvbB1 ARG 186 HG2 0.04 -0.12 -0.15 -0.04 1.67 1.39 1nvbB1 ARG 186 HG3 0.04 0.08 0.05 -0.04 1.67 1.80 1nvbB1 ARG 186 HD2 0.03 0.07 0.03 -0.04 3.22 3.31 1nvbB1 ARG 186 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 1nvbB1 GLU 187 H 0.08 0.16 -0.22 -0.55 8.60 8.06 1nvbB1 GLU 187 HA 0.04 -0.06 0.40 -0.75 4.29 3.92 1nvbB1 GLU 187 HB2 0.09 0.28 0.07 -0.04 2.09 2.50 1nvbB1 GLU 187 HB3 0.04 -0.15 0.07 -0.04 1.99 1.91 1nvbB1 GLU 187 HG2 0.05 0.02 0.09 -0.04 2.34 2.47 1nvbB1 GLU 187 HG3 0.04 0.04 0.10 -0.04 2.34 2.48 1nvbB1 PHE 188 H 0.24 0.57 -0.37 -0.55 8.34 8.22 1nvbB1 PHE 188 HA 0.04 -0.15 0.45 -0.75 4.62 4.21 1nvbB1 PHE 188 HB2 0.11 0.13 0.06 -0.04 3.15 3.40 1nvbB1 PHE 188 HB3 0.09 0.21 0.15 -0.04 3.06 3.47 1nvbB1 PHE 188 HD2 0.15 0.06 -0.20 -0.04 7.28 7.25 1nvbB1 PHE 188 HE2 -0.04 -0.00 -0.06 -0.04 7.38 7.24 1nvbB1 PHE 188 HZ -0.07 -0.01 -0.05 -0.04 7.32 7.14 1nvbB1 ILE 189 H 0.24 0.53 0.05 -0.55 8.25 8.52 1nvbB1 ILE 189 HA 0.23 0.10 0.43 -0.75 4.18 4.18 1nvbB1 ILE 189 HB 0.11 -0.05 0.17 -0.04 1.89 2.08 1nvbB1 ILE 189 HG12 0.12 -0.04 0.10 -0.04 1.49 1.63 1nvbB1 ILE 189 HG13 0.21 0.38 0.20 -0.04 1.21 1.96 1nvbB1 ILE 189 HG23 0.09 0.03 -0.39 -0.04 0.93 0.62 1nvbB1 ILE 189 HD13 0.20 -0.03 0.01 -0.04 0.88 1.02 1nvbB1 ASN 190 H 0.06 0.89 -0.09 -0.55 8.53 8.84 1nvbB1 ASN 190 HA -0.01 -0.01 0.27 -0.75 4.76 4.25 1nvbB1 ASN 190 HB2 0.02 0.06 0.05 -0.04 2.88 2.96 1nvbB1 ASN 190 HB3 0.01 0.12 0.22 -0.04 2.79 3.11 1nvbB1 ASN 190 HD21 0.03 -0.13 0.02 -0.04 7.03 6.90 1nvbB1 ASN 190 HD22 0.00 0.08 0.04 -0.04 7.74 7.83 1nvbB1 GLY 191 H -0.07 0.67 -0.11 -0.55 8.43 8.37 1nvbB1 GLY 191 HA2 -0.08 -0.07 0.52 -0.51 4.01 3.86 1nvbB1 GLY 191 HA3 -0.16 -0.11 0.30 -0.51 4.01 3.53 1nvbB1 MET 192 H -0.14 0.58 -0.24 -0.55 8.47 8.12 1nvbB1 MET 192 HA -0.24 -0.07 0.29 -0.75 4.52 3.75 1nvbB1 MET 192 HB2 -0.04 0.33 0.22 -0.04 2.15 2.62 1nvbB1 MET 192 HB3 -0.33 -0.03 0.03 -0.04 2.03 1.66 1nvbB1 MET 192 HG2 -0.08 0.20 0.04 -0.04 2.63 2.75 1nvbB1 MET 192 HG3 0.17 0.04 0.01 -0.04 2.56 2.74 1nvbB1 MET 192 HE3 -0.82 -0.01 0.03 -0.04 2.10 1.26 1nvbB1 ALA 193 H -0.09 0.32 -0.63 -0.55 8.40 7.45 1nvbB1 ALA 193 HA -0.07 0.08 0.41 -0.75 4.34 4.00 1nvbB1 ALA 193 HB3 -0.10 -0.01 0.08 -0.04 1.41 1.34 1nvbB1 GLU 194 H -0.07 0.40 -0.01 -0.55 8.60 8.38 1nvbB1 GLU 194 HA 0.04 0.09 0.43 -0.75 4.29 4.09 1nvbB1 GLU 194 HB2 -0.04 0.05 0.06 -0.04 2.09 2.13 1nvbB1 GLU 194 HB3 0.02 0.08 -0.03 -0.04 1.99 2.01 1nvbB1 GLU 194 HG2 -0.02 -0.05 0.10 -0.04 2.34 2.32 1nvbB1 GLU 194 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 1nvbB1 VAL 195 H -0.10 0.23 -0.30 -0.55 8.24 7.51 1nvbB1 VAL 195 HA -0.05 0.08 0.41 -0.75 4.13 3.81 1nvbB1 VAL 195 HB -0.20 0.17 0.07 -0.04 2.12 2.12 1nvbB1 VAL 195 HG13 -0.12 0.01 -0.13 -0.04 0.97 0.69 1nvbB1 VAL 195 HG23 -0.14 0.00 -0.10 -0.04 0.95 0.67 1nvbB1 ILE 196 H -0.12 0.46 -0.17 -0.55 8.25 7.87 1nvbB1 ILE 196 HA -0.15 0.03 0.39 -0.75 4.18 3.69 1nvbB1 ILE 196 HB -0.01 0.08 0.06 -0.04 1.89 1.98 1nvbB1 ILE 196 HG12 -0.30 -0.04 -0.03 -0.04 1.49 1.08 1nvbB1 ILE 196 HG13 -0.28 0.28 0.13 -0.04 1.21 1.30 1nvbB1 ILE 196 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1nvbB1 ILE 196 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.58 1nvbB1 LYS 197 H 0.08 0.52 -0.22 -0.55 8.42 8.24 1nvbB1 LYS 197 HA 0.54 -0.02 0.35 -0.75 4.32 4.44 1nvbB1 LYS 197 HB2 0.19 0.03 0.07 -0.04 1.87 2.12 1nvbB1 LYS 197 HB3 0.15 0.07 0.18 -0.04 1.79 2.16 1nvbB1 LYS 197 HG2 0.37 -0.03 -0.32 -0.04 1.46 1.43 1nvbB1 LYS 197 HG3 0.55 -0.01 -0.06 -0.04 1.46 1.90 1nvbB1 LYS 197 HD2 0.18 0.00 -0.08 -0.04 1.69 1.75 1nvbB1 LYS 197 HD3 0.24 -0.08 -0.03 -0.04 1.68 1.77 1nvbB1 LYS 197 HE2 0.11 0.00 0.06 -0.04 2.99 3.12 1nvbB1 LYS 197 HE3 0.13 -0.04 -0.07 -0.04 2.99 2.96 1nvbB1 THR 198 H 0.10 0.64 -0.08 -0.55 8.28 8.39 1nvbB1 THR 198 HA 0.14 0.03 0.27 -0.75 4.39 4.07 1nvbB1 THR 198 HB 0.04 0.04 0.07 -0.04 4.32 4.44 1nvbB1 THR 198 HG23 0.17 0.00 0.01 -0.04 1.22 1.37 1nvbB1 ALA 199 H 0.04 0.41 -0.45 -0.55 8.40 7.85 1nvbB1 ALA 199 HA -0.03 -0.06 0.52 -0.75 4.34 4.01 1nvbB1 ALA 199 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1nvbB1 ALA 200 H 0.18 0.66 -0.08 -0.55 8.40 8.61 1nvbB1 ALA 200 HA 0.08 -0.06 0.32 -0.75 4.34 3.93 1nvbB1 ALA 200 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1nvbB1 ILE 201 H -0.06 0.36 -0.63 -0.55 8.25 7.36 1nvbB1 ILE 201 HA -0.26 0.07 0.78 -0.75 4.18 4.02 1nvbB1 ILE 201 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 1nvbB1 ILE 201 HG12 0.06 0.13 -0.08 -0.04 1.49 1.57 1nvbB1 ILE 201 HG13 0.09 0.10 -0.34 -0.04 1.21 1.01 1nvbB1 ILE 201 HG23 -0.24 0.02 -0.14 -0.04 0.93 0.53 1nvbB1 ILE 201 HD13 0.15 -0.01 -0.22 -0.04 0.88 0.76 1nvbB1 SER 202 H -0.13 0.31 -0.29 -0.55 8.46 7.81 1nvbB1 SER 202 HA -0.21 0.23 0.98 -0.75 4.49 4.74 1nvbB1 SER 202 HB2 -0.78 -0.08 0.06 -0.04 3.95 3.11 1nvbB1 SER 202 HB3 -1.32 0.03 -0.05 -0.04 3.93 2.56 1nvbB1 SER 203 H -0.12 0.22 0.29 -0.55 8.46 8.29 1nvbB1 SER 203 HA -0.08 0.31 1.19 -0.75 4.49 5.15 1nvbB1 SER 203 HB2 -0.10 0.15 0.01 -0.04 3.95 3.97 1nvbB1 SER 203 HB3 -0.06 -0.01 0.17 -0.04 3.93 4.00 1nvbB1 GLU 204 H -0.04 0.28 0.21 -0.55 8.60 8.50 1nvbB1 GLU 204 HA -0.01 0.13 0.36 -0.75 4.29 4.01 1nvbB1 GLU 204 HB2 -0.06 0.24 0.15 -0.04 2.09 2.38 1nvbB1 GLU 204 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.94 1nvbB1 GLU 204 HG2 -0.10 -0.01 0.06 -0.04 2.34 2.25 1nvbB1 GLU 204 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 1nvbB1 GLU 205 H -0.00 0.13 -0.03 -0.55 8.60 8.15 1nvbB1 GLU 205 HA 0.03 0.10 0.41 -0.75 4.29 4.08 1nvbB1 GLU 205 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 1nvbB1 GLU 205 HB3 0.00 0.06 -0.10 -0.04 1.99 1.91 1nvbB1 GLU 205 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1nvbB1 GLU 205 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1nvbB1 GLU 206 H 0.01 0.08 -0.22 -0.55 8.60 7.92 1nvbB1 GLU 206 HA 0.01 0.05 0.34 -0.75 4.29 3.94 1nvbB1 GLU 206 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1nvbB1 GLU 206 HB3 -0.00 0.14 0.07 -0.04 1.99 2.16 1nvbB1 GLU 206 HG2 -0.03 0.05 -0.04 -0.04 2.34 2.28 1nvbB1 GLU 206 HG3 -0.02 0.03 -0.11 -0.04 2.34 2.20 1nvbB1 PHE 207 H 0.16 0.35 -0.52 -0.55 8.34 7.77 1nvbB1 PHE 207 HA 0.01 0.05 0.40 -0.75 4.62 4.33 1nvbB1 PHE 207 HB2 -0.03 0.17 -0.05 -0.04 3.15 3.19 1nvbB1 PHE 207 HB3 -0.01 0.12 0.09 -0.04 3.06 3.22 1nvbB1 PHE 207 HD2 0.01 0.00 -0.27 -0.04 7.28 6.98 1nvbB1 PHE 207 HE2 0.09 0.03 -0.05 -0.04 7.38 7.40 1nvbB1 PHE 207 HZ 0.11 0.02 -0.01 -0.04 7.32 7.40 1nvbB1 THR 208 H 0.19 0.57 -0.08 -0.55 8.28 8.42 1nvbB1 THR 208 HA 0.19 0.02 0.41 -0.75 4.39 4.25 1nvbB1 THR 208 HB 0.07 0.12 0.21 -0.04 4.32 4.68 1nvbB1 THR 208 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.14 1nvbB1 ALA 209 H 0.05 0.71 -0.11 -0.55 8.40 8.50 1nvbB1 ALA 209 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1nvbB1 ALA 209 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1nvbB1 LEU 210 H -0.02 0.41 -0.49 -0.55 8.37 7.73 1nvbB1 LEU 210 HA 0.08 -0.02 0.45 -0.75 4.35 4.10 1nvbB1 LEU 210 HB2 -0.22 0.20 0.19 -0.04 1.64 1.77 1nvbB1 LEU 210 HB3 -0.08 -0.04 -0.04 -0.04 1.64 1.44 1nvbB1 LEU 210 HG -0.07 0.07 0.00 -0.04 1.64 1.61 1nvbB1 LEU 210 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 1nvbB1 LEU 210 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 1nvbB1 GLU 211 H 0.01 0.42 -0.14 -0.55 8.60 8.34 1nvbB1 GLU 211 HA 0.03 0.04 0.50 -0.75 4.29 4.11 1nvbB1 GLU 211 HB2 0.08 0.12 0.25 -0.04 2.09 2.50 1nvbB1 GLU 211 HB3 0.07 -0.07 0.04 -0.04 1.99 1.99 1nvbB1 GLU 211 HG2 0.11 -0.04 0.04 -0.04 2.34 2.41 1nvbB1 GLU 211 HG3 0.08 0.30 0.05 -0.04 2.34 2.73 1nvbB1 GLU 212 H 0.04 0.62 -0.02 -0.55 8.60 8.69 1nvbB1 GLU 212 HA 0.01 0.03 0.39 -0.75 4.29 3.96 1nvbB1 GLU 212 HB2 0.03 0.07 0.07 -0.04 2.09 2.22 1nvbB1 GLU 212 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1nvbB1 GLU 212 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 1nvbB1 GLU 212 HG3 0.04 0.35 0.04 -0.04 2.34 2.73 1nvbB1 ASN 213 H 0.06 0.46 -0.27 -0.55 8.53 8.23 1nvbB1 ASN 213 HA 0.03 0.01 0.53 -0.75 4.76 4.58 1nvbB1 ASN 213 HB2 0.14 0.13 0.06 -0.04 2.88 3.17 1nvbB1 ASN 213 HB3 0.11 -0.13 0.05 -0.04 2.79 2.78 1nvbB1 ASN 213 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.94 1nvbB1 ASN 213 HD22 0.04 -0.01 -0.20 -0.04 7.74 7.53 1nvbB1 ALA 214 H -0.06 0.39 -0.47 -0.55 8.40 7.71 1nvbB1 ALA 214 HA -0.98 -0.01 0.31 -0.75 4.34 2.91 1nvbB1 ALA 214 HB3 -0.41 0.04 0.12 -0.04 1.41 1.12 1nvbB1 GLU 215 H -0.11 0.18 -0.11 -0.55 8.60 8.01 1nvbB1 GLU 215 HA -0.09 0.08 0.37 -0.75 4.29 3.90 1nvbB1 GLU 215 HB2 -0.04 0.02 0.13 -0.04 2.09 2.16 1nvbB1 GLU 215 HB3 -0.03 -0.00 -0.04 -0.04 1.99 1.88 1nvbB1 GLU 215 HG2 -0.06 0.03 0.04 -0.04 2.34 2.31 1nvbB1 GLU 215 HG3 -0.06 0.03 0.06 -0.04 2.34 2.33 1nvbB1 THR 216 H -0.01 0.16 -0.06 -0.55 8.28 7.81 1nvbB1 THR 216 HA 0.00 0.01 0.36 -0.75 4.39 4.01 1nvbB1 THR 216 HB 0.04 0.04 0.14 -0.04 4.32 4.50 1nvbB1 THR 216 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1nvbB1 ILE 217 H 0.05 0.65 -0.10 -0.55 8.25 8.30 1nvbB1 ILE 217 HA 0.11 -0.01 0.46 -0.75 4.18 3.99 1nvbB1 ILE 217 HB 0.22 0.19 0.10 -0.04 1.89 2.36 1nvbB1 ILE 217 HG12 0.15 -0.07 0.01 -0.04 1.49 1.54 1nvbB1 ILE 217 HG13 0.13 0.05 0.06 -0.04 1.21 1.41 1nvbB1 ILE 217 HG23 0.24 -0.02 -0.17 -0.04 0.93 0.94 1nvbB1 ILE 217 HD13 0.23 -0.01 -0.09 -0.04 0.88 0.96 1nvbB1 LEU 218 H 0.01 0.76 0.13 -0.55 8.37 8.73 1nvbB1 LEU 218 HA 0.01 -0.05 0.42 -0.75 4.35 3.98 1nvbB1 LEU 218 HB2 -0.05 0.11 0.22 -0.04 1.64 1.87 1nvbB1 LEU 218 HB3 -0.05 0.04 0.11 -0.04 1.64 1.70 1nvbB1 LEU 218 HG -0.00 -0.08 -0.02 -0.04 1.64 1.49 1nvbB1 LEU 218 HD13 0.10 -0.02 0.06 -0.04 0.93 1.02 1nvbB1 LEU 218 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1nvbB1 LYS 219 H -0.02 0.54 -0.39 -0.55 8.42 8.00 1nvbB1 LYS 219 HA -0.03 0.04 0.66 -0.75 4.32 4.23 1nvbB1 LYS 219 HB2 -0.02 0.01 0.07 -0.04 1.87 1.88 1nvbB1 LYS 219 HB3 -0.02 0.12 0.10 -0.04 1.79 1.95 1nvbB1 LYS 219 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1nvbB1 LYS 219 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.42 1nvbB1 LYS 219 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1nvbB1 LYS 219 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1nvbB1 LYS 219 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1nvbB1 LYS 219 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1nvbB1 ALA 220 H -0.01 0.42 0.04 -0.55 8.40 8.30 1nvbB1 ALA 220 HA -0.07 0.02 0.60 -0.75 4.34 4.14 1nvbB1 ALA 220 HB3 0.02 0.04 0.21 -0.04 1.41 1.64 1nvbB1 VAL 221 H -0.10 0.44 -0.11 -0.55 8.24 7.91 1nvbB1 VAL 221 HA -0.28 0.04 0.46 -0.75 4.13 3.60 1nvbB1 VAL 221 HB -0.16 0.10 0.12 -0.04 2.12 2.15 1nvbB1 VAL 221 HG13 -0.16 -0.03 -0.08 -0.04 0.97 0.66 1nvbB1 VAL 221 HG23 -0.72 0.08 -0.03 -0.04 0.95 0.24 1nvbB1 ARG 222 H -0.07 0.27 -0.21 -0.55 8.46 7.90 1nvbB1 ARG 222 HA -0.04 -0.01 0.50 -0.75 4.34 4.04 1nvbB1 ARG 222 HB2 -0.03 0.09 0.14 -0.04 1.90 2.05 1nvbB1 ARG 222 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 1nvbB1 ARG 222 HG2 -0.01 -0.13 0.04 -0.04 1.67 1.53 1nvbB1 ARG 222 HG3 -0.02 0.15 0.13 -0.04 1.67 1.89 1nvbB1 ARG 222 HD2 -0.01 0.06 0.03 -0.04 3.22 3.25 1nvbB1 ARG 222 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1nvbB1 ARG 223 H -0.07 0.35 -0.23 -0.55 8.46 7.95 1nvbB1 ARG 223 HA -0.04 -0.11 0.46 -0.75 4.34 3.89 1nvbB1 ARG 223 HB2 -0.05 -0.09 0.14 -0.04 1.90 1.86 1nvbB1 ARG 223 HB3 -0.08 0.12 0.28 -0.04 1.80 2.08 1nvbB1 ARG 223 HG2 -0.07 0.14 -0.62 -0.04 1.67 1.09 1nvbB1 ARG 223 HG3 -0.05 -0.10 -0.03 -0.04 1.67 1.45 1nvbB1 ARG 223 HD2 -0.06 -0.10 0.02 -0.04 3.22 3.04 1nvbB1 ARG 223 HD3 -0.11 0.20 0.13 -0.04 3.22 3.40 1nvbB1 GLU 224 H -0.04 0.01 0.22 -0.55 8.60 8.24 1nvbB1 GLU 224 HA -0.04 0.07 0.44 -0.75 4.29 4.01 1nvbB1 GLU 224 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.04 1nvbB1 GLU 224 HB3 -0.02 0.03 -0.03 -0.04 1.99 1.93 1nvbB1 GLU 224 HG2 -0.02 0.06 0.10 -0.04 2.34 2.43 1nvbB1 GLU 224 HG3 -0.02 -0.02 0.13 -0.04 2.34 2.39 1nvbB1 VAL 225 H -0.04 0.14 0.19 -0.55 8.24 7.99 1nvbB1 VAL 225 HA -0.05 0.14 0.94 -0.75 4.13 4.40 1nvbB1 VAL 225 HB -0.06 0.04 0.12 -0.04 2.12 2.19 1nvbB1 VAL 225 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1nvbB1 VAL 225 HG23 -0.10 -0.02 -0.17 -0.04 0.95 0.63 1nvbB1 THR 226 H -0.04 0.08 0.12 -0.55 8.28 7.89 1nvbB1 THR 226 HA -0.02 0.18 0.60 -0.75 4.39 4.40 1nvbB1 THR 226 HB -0.03 0.03 0.12 -0.04 4.32 4.40 1nvbB1 THR 226 HG23 -0.03 0.03 -0.00 -0.04 1.22 1.17 1nvbB1 PRO 227 HA -0.00 0.11 0.40 -0.51 4.44 4.43 1nvbB1 PRO 227 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.28 1nvbB1 PRO 227 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1nvbB1 PRO 227 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1nvbB1 PRO 227 HG3 -0.01 0.07 0.12 -0.04 2.03 2.18 1nvbB1 PRO 227 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 1nvbB1 PRO 227 HD3 -0.01 0.19 0.25 -0.04 3.65 4.03 1nvbB1 GLY 228 H -0.04 -0.01 -0.34 -0.55 8.43 7.50 1nvbB1 GLY 228 HA2 -0.02 0.25 0.85 -0.51 4.01 4.58 1nvbB1 GLY 228 HA3 -0.04 -0.04 0.27 -0.51 4.01 3.68 1nvbB1 GLU 229 H -0.08 0.34 -0.07 -0.55 8.60 8.25 1nvbB1 GLU 229 HA -0.40 0.22 0.96 -0.75 4.29 4.31 1nvbB1 GLU 229 HB2 -0.17 -0.10 0.15 -0.04 2.09 1.94 1nvbB1 GLU 229 HB3 -0.13 -0.00 -0.03 -0.04 1.99 1.78 1nvbB1 GLU 229 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.20 1nvbB1 GLU 229 HG3 -0.08 0.07 -0.21 -0.04 2.34 2.08 1nvbB1 HIS 230 H -0.26 0.13 0.14 -0.55 8.41 7.87 1nvbB1 HIS 230 HA -0.02 0.27 0.96 -0.75 4.63 5.09 1nvbB1 HIS 230 HB2 -0.01 -0.07 -0.05 -0.04 3.26 3.09 1nvbB1 HIS 230 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.13 1nvbB1 HIS 230 HD2 -0.08 -0.05 -0.02 -0.04 6.97 6.78 1nvbB1 HIS 230 HE1 -0.03 0.07 -0.10 -0.04 7.75 7.65 1nvbB1 ARG 231 H -0.02 0.23 0.13 -0.55 8.46 8.25 1nvbB1 ARG 231 HA -0.22 0.13 0.34 -0.75 4.34 3.83 1nvbB1 ARG 231 HB2 -0.38 -0.13 0.13 -0.04 1.90 1.48 1nvbB1 ARG 231 HB3 -0.98 0.09 0.00 -0.04 1.80 0.88 1nvbB1 ARG 231 HG2 -0.20 0.13 0.09 -0.04 1.67 1.65 1nvbB1 ARG 231 HG3 -0.11 -0.07 0.12 -0.04 1.67 1.56 1nvbB1 ARG 231 HD2 -0.08 -0.05 0.08 -0.04 3.22 3.12 1nvbB1 ARG 231 HD3 -0.06 0.26 0.14 -0.04 3.22 3.52 1nvbB1 PHE 232 H 0.07 -0.09 -0.72 -0.55 8.34 7.04 1nvbB1 PHE 232 HA 0.04 0.32 0.87 -0.75 4.62 5.10 1nvbB1 PHE 232 HB2 0.13 -0.10 -0.03 -0.04 3.15 3.11 1nvbB1 PHE 232 HB3 0.11 0.03 -0.01 -0.04 3.06 3.15 1nvbB1 PHE 232 HD2 0.10 -0.02 -0.12 -0.04 7.28 7.20 1nvbB1 PHE 232 HE2 -0.06 0.01 -0.23 -0.04 7.38 7.06 1nvbB1 PHE 232 HZ -0.00 0.03 -0.08 -0.04 7.32 7.23 1nvbB1 GLU 233 H 0.04 0.49 -0.17 -0.55 8.60 8.42 1nvbB1 GLU 233 HA 0.10 -0.00 0.43 -0.75 4.29 4.06 1nvbB1 GLU 233 HB2 -0.00 0.11 0.19 -0.04 2.09 2.35 1nvbB1 GLU 233 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 1nvbB1 GLU 233 HG2 -0.02 0.05 0.06 -0.04 2.34 2.38 1nvbB1 GLU 233 HG3 0.02 -0.10 0.12 -0.04 2.34 2.33 1nvbB1 GLY 234 H 0.05 0.13 0.14 -0.55 8.43 8.20 1nvbB1 GLY 234 HA2 0.04 0.02 0.44 -0.51 4.01 4.00 1nvbB1 GLY 234 HA3 0.04 0.12 0.27 -0.51 4.01 3.93 1nvbB1 THR 235 H 0.10 1.25 -0.05 -0.55 8.28 9.03 1nvbB1 THR 235 HA 0.07 0.07 0.77 -0.75 4.39 4.55 1nvbB1 THR 235 HB 0.08 0.02 0.03 -0.04 4.32 4.41 1nvbB1 THR 235 HG23 0.18 0.11 0.02 -0.04 1.22 1.48 1nvbB1 GLU 236 H 0.09 0.11 -0.55 -0.55 8.60 7.70 1nvbB1 GLU 236 HA 0.17 0.17 0.56 -0.75 4.29 4.44 1nvbB1 GLU 236 HB2 0.07 -0.05 0.03 -0.04 2.09 2.09 1nvbB1 GLU 236 HB3 0.09 0.00 -0.11 -0.04 1.99 1.93 1nvbB1 GLU 236 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.19 1nvbB1 GLU 236 HG3 0.15 0.41 -0.03 -0.04 2.34 2.83 1nvbB1 GLU 237 H 0.07 0.15 -0.01 -0.55 8.60 8.27 1nvbB1 GLU 237 HA 0.07 0.11 0.42 -0.75 4.29 4.14 1nvbB1 GLU 237 HB2 0.04 0.04 -0.04 -0.04 2.09 2.09 1nvbB1 GLU 237 HB3 0.04 0.07 0.04 -0.04 1.99 2.11 1nvbB1 GLU 237 HG2 0.04 0.09 0.03 -0.04 2.34 2.45 1nvbB1 GLU 237 HG3 0.05 -0.02 0.05 -0.04 2.34 2.38 1nvbB1 ILE 238 H 0.05 0.10 -0.23 -0.55 8.25 7.62 1nvbB1 ILE 238 HA 0.03 0.07 0.29 -0.75 4.18 3.82 1nvbB1 ILE 238 HB 0.06 0.02 0.00 -0.04 1.89 1.93 1nvbB1 ILE 238 HG12 0.04 0.03 0.01 -0.04 1.49 1.52 1nvbB1 ILE 238 HG13 0.04 -0.06 0.04 -0.04 1.21 1.19 1nvbB1 ILE 238 HG23 0.05 0.02 -0.17 -0.04 0.93 0.80 1nvbB1 ILE 238 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 1nvbB1 LEU 239 H 0.05 0.31 -0.40 -0.55 8.37 7.79 1nvbB1 LEU 239 HA 0.01 0.03 0.32 -0.75 4.35 3.96 1nvbB1 LEU 239 HB2 -0.03 0.20 0.15 -0.04 1.64 1.92 1nvbB1 LEU 239 HB3 -0.01 0.05 0.15 -0.04 1.64 1.78 1nvbB1 LEU 239 HG -0.13 -0.08 -0.19 -0.04 1.64 1.20 1nvbB1 LEU 239 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1nvbB1 LEU 239 HD23 -0.67 -0.00 -0.04 -0.04 0.89 0.14 1nvbB1 LYS 240 H 0.03 0.50 -0.08 -0.55 8.42 8.31 1nvbB1 LYS 240 HA -0.06 -0.07 0.32 -0.75 4.32 3.75 1nvbB1 LYS 240 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1nvbB1 LYS 240 HB3 0.03 0.12 0.08 -0.04 1.79 1.99 1nvbB1 LYS 240 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 1nvbB1 LYS 240 HG3 -0.08 -0.08 0.04 -0.04 1.46 1.29 1nvbB1 LYS 240 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.61 1nvbB1 LYS 240 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 1nvbB1 LYS 240 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 1nvbB1 LYS 240 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 1nvbB1 ALA 241 H 0.01 0.54 -0.48 -0.55 8.40 7.92 1nvbB1 ALA 241 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 1nvbB1 ALA 241 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1nvbB1 ARG 242 H -0.00 0.59 0.07 -0.55 8.46 8.57 1nvbB1 ARG 242 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 1nvbB1 ARG 242 HB2 -0.02 0.10 0.15 -0.04 1.90 2.09 1nvbB1 ARG 242 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 1nvbB1 ARG 242 HG2 0.02 0.17 0.04 -0.04 1.67 1.85 1nvbB1 ARG 242 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1nvbB1 ARG 242 HD2 0.03 0.03 -0.15 -0.04 3.22 3.08 1nvbB1 ARG 242 HD3 -0.02 -0.00 -0.04 -0.04 3.22 3.11 1nvbB1 ILE 243 H -0.05 0.52 -0.23 -0.55 8.25 7.93 1nvbB1 ILE 243 HA -0.07 -0.00 0.34 -0.75 4.18 3.69 1nvbB1 ILE 243 HB -0.08 0.07 0.08 -0.04 1.89 1.92 1nvbB1 ILE 243 HG12 -0.13 -0.05 -0.08 -0.04 1.49 1.19 1nvbB1 ILE 243 HG13 -0.09 0.20 -0.11 -0.04 1.21 1.17 1nvbB1 ILE 243 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.54 1nvbB1 ILE 243 HD13 -0.14 -0.03 -0.12 -0.04 0.88 0.56 1nvbB1 LEU 244 H -0.04 0.61 0.03 -0.55 8.37 8.42 1nvbB1 LEU 244 HA -0.03 -0.04 0.36 -0.75 4.35 3.90 1nvbB1 LEU 244 HB2 -0.02 0.21 0.21 -0.04 1.64 2.01 1nvbB1 LEU 244 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.52 1nvbB1 LEU 244 HG -0.02 -0.02 -0.02 -0.04 1.64 1.54 1nvbB1 LEU 244 HD13 -0.05 0.01 0.00 -0.04 0.93 0.85 1nvbB1 LEU 244 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1nvbB1 ALA 245 H -0.02 0.74 -0.21 -0.55 8.40 8.36 1nvbB1 ALA 245 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 1nvbB1 ALA 245 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1nvbB1 SER 246 H -0.02 0.45 -0.15 -0.55 8.46 8.20 1nvbB1 SER 246 HA 0.05 -0.02 0.46 -0.75 4.49 4.23 1nvbB1 SER 246 HB2 -0.02 -0.04 0.14 -0.04 3.95 4.00 1nvbB1 SER 246 HB3 -0.03 0.09 0.20 -0.04 3.93 4.14 1nvbB1 ALA 247 H -0.01 0.57 0.03 -0.55 8.40 8.44 1nvbB1 ALA 247 HA -0.01 0.09 0.44 -0.75 4.34 4.11 1nvbB1 ALA 247 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1nvbB1 ARG 248 H 0.01 0.95 0.02 -0.55 8.46 8.89 1nvbB1 ARG 248 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 1nvbB1 ARG 248 HB2 0.03 0.15 0.10 -0.04 1.90 2.14 1nvbB1 ARG 248 HB3 0.04 -0.06 -0.04 -0.04 1.80 1.70 1nvbB1 ARG 248 HG2 0.01 -0.05 0.00 -0.04 1.67 1.58 1nvbB1 ARG 248 HG3 0.00 0.04 -0.01 -0.04 1.67 1.66 1nvbB1 ARG 248 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 1nvbB1 ARG 248 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1nvbB1 HIS 249 H 0.13 0.54 -0.14 -0.55 8.41 8.39 1nvbB1 HIS 249 HA 0.08 -0.00 0.46 -0.75 4.63 4.41 1nvbB1 HIS 249 HB2 0.01 0.02 0.13 -0.04 3.26 3.37 1nvbB1 HIS 249 HB3 0.02 0.10 0.11 -0.04 3.20 3.38 1nvbB1 HIS 249 HD2 0.04 0.02 -0.10 -0.04 6.97 6.88 1nvbB1 HIS 249 HE1 0.06 0.02 0.02 -0.04 7.75 7.81 1nvbB1 LYS 250 H 0.05 0.58 -0.19 -0.55 8.42 8.30 1nvbB1 LYS 250 HA -0.10 -0.01 0.46 -0.75 4.32 3.91 1nvbB1 LYS 250 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 1nvbB1 LYS 250 HB3 -0.01 0.13 0.13 -0.04 1.79 2.00 1nvbB1 LYS 250 HG2 -0.04 -0.07 -0.27 -0.04 1.46 1.04 1nvbB1 LYS 250 HG3 -0.04 -0.09 0.04 -0.04 1.46 1.33 1nvbB1 LYS 250 HD2 -0.00 -0.05 0.06 -0.04 1.69 1.65 1nvbB1 LYS 250 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.60 1nvbB1 LYS 250 HE2 -0.02 0.02 -0.16 -0.04 2.99 2.79 1nvbB1 LYS 250 HE3 -0.02 -0.11 -0.01 -0.04 2.99 2.80 1nvbB1 ALA 251 H -0.01 0.54 -0.21 -0.55 8.40 8.18 1nvbB1 ALA 251 HA -0.04 -0.04 0.40 -0.75 4.34 3.90 1nvbB1 ALA 251 HB3 -0.01 0.08 0.08 -0.04 1.41 1.52 1nvbB1 TYR 252 H 0.07 0.48 -0.16 -0.55 8.29 8.13 1nvbB1 TYR 252 HA -0.05 -0.01 0.45 -0.75 4.56 4.19 1nvbB1 TYR 252 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.08 1nvbB1 TYR 252 HB3 -0.12 0.13 0.23 -0.04 2.98 3.18 1nvbB1 TYR 252 HD2 -0.14 0.03 -0.01 -0.04 7.15 6.98 1nvbB1 TYR 252 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1nvbB1 VAL 253 H -0.20 0.65 -0.06 -0.55 8.24 8.08 1nvbB1 VAL 253 HA -0.44 -0.00 0.36 -0.75 4.13 3.30 1nvbB1 VAL 253 HB -0.18 0.07 0.11 -0.04 2.12 2.09 1nvbB1 VAL 253 HG13 -0.09 -0.04 -0.25 -0.04 0.97 0.55 1nvbB1 VAL 253 HG23 -0.32 0.05 0.00 -0.04 0.95 0.64 1nvbB1 VAL 254 H -0.13 0.93 -0.03 -0.55 8.24 8.46 1nvbB1 VAL 254 HA -0.09 0.03 0.35 -0.75 4.13 3.66 1nvbB1 VAL 254 HB -0.07 0.14 0.13 -0.04 2.12 2.27 1nvbB1 VAL 254 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.69 1nvbB1 VAL 254 HG23 -0.05 -0.02 0.04 -0.04 0.95 0.88 1nvbB1 SER 255 H -0.14 0.67 -0.12 -0.55 8.46 8.33 1nvbB1 SER 255 HA -0.08 -0.02 0.47 -0.75 4.49 4.10 1nvbB1 SER 255 HB2 -0.14 0.20 0.20 -0.04 3.95 4.17 1nvbB1 SER 255 HB3 -0.08 -0.09 0.10 -0.04 3.93 3.82 1nvbB1 ALA 256 H -0.27 0.39 -0.33 -0.55 8.40 7.64 1nvbB1 ALA 256 HA -0.13 0.10 0.62 -0.75 4.34 4.17 1nvbB1 ALA 256 HB3 -0.30 0.00 0.11 -0.04 1.41 1.18 1nvbB1 ASP 257 H -0.12 0.38 -0.36 -0.55 8.40 7.75 1nvbB1 ASP 257 HA -0.06 0.13 0.57 -0.75 4.63 4.51 1nvbB1 ASP 257 HB2 -0.07 0.13 -0.07 -0.04 2.71 2.66 1nvbB1 ASP 257 HB3 -0.08 0.06 0.11 -0.04 2.70 2.75 1nvbB1 GLU 258 H -0.06 0.23 0.01 -0.55 8.60 8.23 1nvbB1 GLU 258 HA -0.05 0.10 0.45 -0.75 4.29 4.03 1nvbB1 GLU 258 HB2 -0.04 0.08 0.14 -0.04 2.09 2.23 1nvbB1 GLU 258 HB3 -0.03 -0.09 0.13 -0.04 1.99 1.96 1nvbB1 GLU 258 HG2 -0.01 -0.01 -0.35 -0.04 2.34 1.93 1nvbB1 GLU 258 HG3 -0.02 0.06 -0.02 -0.04 2.34 2.32 1nvbB1 ARG 259 H -0.02 0.05 -0.24 -0.55 8.46 7.70 1nvbB1 ARG 259 HA -0.00 0.25 0.77 -0.75 4.34 4.61 1nvbB1 ARG 259 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.85 1nvbB1 ARG 259 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 1nvbB1 ARG 259 HG2 0.02 0.07 -0.04 -0.04 1.67 1.67 1nvbB1 ARG 259 HG3 0.01 -0.05 -0.08 -0.04 1.67 1.51 1nvbB1 ARG 259 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1nvbB1 ARG 259 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 1nvbB1 GLU 260 H -0.02 0.47 -0.50 -0.55 8.60 8.00 1nvbB1 GLU 260 HA -0.02 -0.20 0.26 -0.75 4.29 3.58 1nvbB1 GLU 260 HB2 -0.01 0.05 -0.09 -0.04 2.09 2.00 1nvbB1 GLU 260 HB3 -0.01 0.13 -0.15 -0.04 1.99 1.92 1nvbB1 GLU 260 HG2 -0.00 0.07 -0.07 -0.04 2.34 2.29 1nvbB1 GLU 260 HG3 -0.00 -0.18 -0.29 -0.04 2.34 1.83 1nvbB1 GLY 261 H -0.02 -0.05 -0.07 -0.55 8.43 7.75 1nvbB1 GLY 261 HA2 -0.01 0.28 0.81 -0.51 4.01 4.58 1nvbB1 GLY 261 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.73 1nvbB1 GLY 262 H -0.02 -0.16 -0.03 -0.55 8.43 7.68 1nvbB1 GLY 262 HA2 -0.00 0.17 0.64 -0.51 4.01 4.31 1nvbB1 GLY 262 HA3 -0.01 0.07 0.37 -0.51 4.01 3.93 1nvbB1 LEU 263 H -0.03 0.17 0.17 -0.55 8.37 8.13 1nvbB1 LEU 263 HA -0.01 0.20 0.32 -0.75 4.35 4.11 1nvbB1 LEU 263 HB2 -0.05 0.03 0.16 -0.04 1.64 1.75 1nvbB1 LEU 263 HB3 -0.08 0.04 0.05 -0.04 1.64 1.61 1nvbB1 LEU 263 HG -0.06 -0.03 -0.07 -0.04 1.64 1.45 1nvbB1 LEU 263 HD13 0.03 -0.00 0.08 -0.04 0.93 0.99 1nvbB1 LEU 263 HD23 -0.14 0.02 0.01 -0.04 0.89 0.74 1nvbB1 ARG 264 H -0.04 0.03 -0.18 -0.55 8.46 7.71 1nvbB1 ARG 264 HA -0.04 0.06 0.26 -0.75 4.34 3.87 1nvbB1 ARG 264 HB2 -0.05 0.19 0.07 -0.04 1.90 2.06 1nvbB1 ARG 264 HB3 -0.03 -0.10 0.03 -0.04 1.80 1.66 1nvbB1 ARG 264 HG2 -0.02 0.00 -0.06 -0.04 1.67 1.55 1nvbB1 ARG 264 HG3 -0.04 -0.07 0.04 -0.04 1.67 1.56 1nvbB1 ARG 264 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1nvbB1 ARG 264 HD3 -0.03 0.09 0.04 -0.04 3.22 3.28 1nvbB1 ASN 265 H 0.00 0.52 -0.58 -0.55 8.53 7.92 1nvbB1 ASN 265 HA 0.02 0.10 0.31 -0.75 4.76 4.43 1nvbB1 ASN 265 HB2 0.03 0.11 -0.01 -0.04 2.88 2.96 1nvbB1 ASN 265 HB3 0.05 -0.10 -0.22 -0.04 2.79 2.48 1nvbB1 ASN 265 HD21 0.01 0.18 -0.13 -0.04 7.03 7.05 1nvbB1 ASN 265 HD22 0.01 -0.05 -0.19 -0.04 7.74 7.48 1nvbB1 LEU 266 H 0.03 0.47 -0.20 -0.55 8.37 8.12 1nvbB1 LEU 266 HA 0.09 -0.05 0.21 -0.75 4.35 3.85 1nvbB1 LEU 266 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 1nvbB1 LEU 266 HB3 0.06 -0.00 -0.00 -0.04 1.64 1.65 1nvbB1 LEU 266 HG 0.03 0.06 -0.01 -0.04 1.64 1.68 1nvbB1 LEU 266 HD13 0.04 0.00 0.06 -0.04 0.93 0.99 1nvbB1 LEU 266 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1nvbB1 LEU 267 H 0.02 0.29 -0.52 -0.55 8.37 7.61 1nvbB1 LEU 267 HA 0.06 0.03 0.35 -0.75 4.35 4.03 1nvbB1 LEU 267 HB2 -0.03 0.21 -0.00 -0.04 1.64 1.78 1nvbB1 LEU 267 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 1nvbB1 LEU 267 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 1nvbB1 LEU 267 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1nvbB1 LEU 267 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 1nvbB1 ASN 268 H 0.04 0.65 -0.69 -0.55 8.53 7.98 1nvbB1 ASN 268 HA -0.33 0.14 0.73 -0.75 4.76 4.55 1nvbB1 ASN 268 HB2 -0.00 0.15 0.02 -0.04 2.88 3.00 1nvbB1 ASN 268 HB3 0.05 -0.11 0.08 -0.04 2.79 2.77 1nvbB1 ASN 268 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 1nvbB1 ASN 268 HD22 -0.34 0.14 -0.08 -0.04 7.74 7.41 1nvbB1 TRP 269 H 0.25 0.39 -0.33 -0.55 7.97 7.73 1nvbB1 TRP 269 HA 0.04 -0.04 0.54 -0.75 4.62 4.41 1nvbB1 TRP 269 HB2 0.04 0.14 0.06 -0.04 3.23 3.43 1nvbB1 TRP 269 HB3 0.05 0.02 0.02 -0.04 3.23 3.28 1nvbB1 TRP 269 HD1 0.04 0.11 -0.04 -0.04 7.22 7.29 1nvbB1 TRP 269 HE1 0.02 -0.01 -0.10 -0.04 10.20 10.08 1nvbB1 TRP 269 HE3 0.06 0.02 -0.09 -0.04 7.59 7.53 1nvbB1 TRP 269 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.36 1nvbB1 TRP 269 HZ3 0.11 0.01 -0.09 -0.04 7.13 7.12 1nvbB1 TRP 269 HH2 0.08 -0.02 -0.08 -0.04 7.19 7.13 1nvbB1 GLY 270 H -0.34 0.15 0.16 -0.55 8.43 7.86 1nvbB1 GLY 270 HA2 -0.51 0.06 -0.03 -0.51 4.01 3.02 1nvbB1 GLY 270 HA3 -0.53 0.22 0.41 -0.51 4.01 3.60 1nvbB1 HIS 271 H 0.11 0.43 -0.74 -0.55 8.41 7.66 1nvbB1 HIS 271 HA -0.29 0.07 0.62 -0.75 4.63 4.28 1nvbB1 HIS 271 HB2 -0.08 0.19 -0.04 -0.04 3.26 3.29 1nvbB1 HIS 271 HB3 -0.37 -0.00 -0.04 -0.04 3.20 2.75 1nvbB1 HIS 271 HD2 -0.19 -0.01 -0.09 -0.04 6.97 6.64 1nvbB1 HIS 271 HE1 -0.07 -0.01 -0.09 -0.04 7.75 7.53 1nvbB1 SER 272 H 0.01 0.12 -0.03 -0.55 8.46 8.01 1nvbB1 SER 272 HA 0.07 0.16 0.45 -0.75 4.49 4.42 1nvbB1 SER 272 HB2 0.00 -0.12 0.11 -0.04 3.95 3.91 1nvbB1 SER 272 HB3 0.03 0.11 0.01 -0.04 3.93 4.04 1nvbB1 ILE 273 H -0.07 0.06 -0.14 -0.55 8.25 7.56 1nvbB1 ILE 273 HA -0.03 0.17 0.47 -0.75 4.18 4.03 1nvbB1 ILE 273 HB -0.11 0.02 0.03 -0.04 1.89 1.79 1nvbB1 ILE 273 HG12 -0.04 -0.14 -0.04 -0.04 1.49 1.22 1nvbB1 ILE 273 HG13 -0.07 0.04 -0.09 -0.04 1.21 1.05 1nvbB1 ILE 273 HG23 -0.06 0.02 -0.08 -0.04 0.93 0.77 1nvbB1 ILE 273 HD13 -0.03 0.03 -0.12 -0.04 0.88 0.73 1nvbB1 GLY 274 H -0.15 0.10 -0.37 -0.55 8.43 7.47 1nvbB1 GLY 274 HA2 -0.15 0.13 0.33 -0.51 4.01 3.81 1nvbB1 GLY 274 HA3 -0.28 0.19 0.32 -0.51 4.01 3.73 1nvbB1 HIS 275 H -0.05 0.79 -0.18 -0.55 8.41 8.42 1nvbB1 HIS 275 HA 0.01 -0.05 0.43 -0.75 4.63 4.26 1nvbB1 HIS 275 HB2 0.02 0.28 0.12 -0.04 3.26 3.65 1nvbB1 HIS 275 HB3 0.01 -0.02 -0.06 -0.04 3.20 3.09 1nvbB1 HIS 275 HD2 0.09 0.04 -0.07 -0.04 6.97 6.98 1nvbB1 HIS 275 HE1 0.02 -0.06 -0.10 -0.04 7.75 7.57 1nvbB1 ALA 276 H 0.05 0.26 -0.48 -0.55 8.40 7.69 1nvbB1 ALA 276 HA 0.03 0.06 0.29 -0.75 4.34 3.96 1nvbB1 ALA 276 HB3 0.01 0.06 0.03 -0.04 1.41 1.46 1nvbB1 ILE 277 H -0.01 0.49 -0.30 -0.55 8.25 7.88 1nvbB1 ILE 277 HA -0.02 0.04 0.42 -0.75 4.18 3.86 1nvbB1 ILE 277 HB -0.05 0.18 0.20 -0.04 1.89 2.17 1nvbB1 ILE 277 HG12 -0.05 -0.04 -0.04 -0.04 1.49 1.31 1nvbB1 ILE 277 HG13 -0.05 0.20 -0.02 -0.04 1.21 1.30 1nvbB1 ILE 277 HG23 -0.04 -0.03 -0.17 -0.04 0.93 0.65 1nvbB1 ILE 277 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.58 1nvbB1 GLU 278 H 0.01 0.73 0.04 -0.55 8.60 8.84 1nvbB1 GLU 278 HA 0.02 -0.07 0.29 -0.75 4.29 3.78 1nvbB1 GLU 278 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 1nvbB1 GLU 278 HB3 0.13 0.09 0.15 -0.04 1.99 2.32 1nvbB1 GLU 278 HG2 0.06 0.03 -0.24 -0.04 2.34 2.15 1nvbB1 GLU 278 HG3 0.07 -0.01 -0.05 -0.04 2.34 2.31 1nvbB1 ALA 279 H 0.04 0.73 -0.26 -0.55 8.40 8.37 1nvbB1 ALA 279 HA 0.01 -0.08 0.29 -0.75 4.34 3.81 1nvbB1 ALA 279 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 1nvbB1 ILE 280 H 0.01 0.61 -0.40 -0.55 8.25 7.93 1nvbB1 ILE 280 HA 0.02 0.16 0.81 -0.75 4.18 4.41 1nvbB1 ILE 280 HB -0.01 0.02 0.06 -0.04 1.89 1.92 1nvbB1 ILE 280 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.38 1nvbB1 ILE 280 HG13 0.02 0.20 0.02 -0.04 1.21 1.41 1nvbB1 ILE 280 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1nvbB1 ILE 280 HD13 0.01 -0.04 -0.09 -0.04 0.88 0.72 1nvbB1 LEU 281 H 0.00 0.27 0.01 -0.55 8.37 8.10 1nvbB1 LEU 281 HA 0.00 0.23 0.74 -0.75 4.35 4.57 1nvbB1 LEU 281 HB2 -0.01 -0.05 -0.08 -0.04 1.64 1.46 1nvbB1 LEU 281 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 1nvbB1 LEU 281 HG -0.02 0.09 -0.13 -0.04 1.64 1.53 1nvbB1 LEU 281 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1nvbB1 LEU 281 HD23 -0.02 0.03 -0.28 -0.04 0.89 0.58 1nvbB1 THR 282 H 0.01 0.64 -0.03 -0.55 8.28 8.36 1nvbB1 THR 282 HA 0.01 -0.09 0.41 -0.75 4.39 3.96 1nvbB1 THR 282 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 1nvbB1 THR 282 HG23 0.01 0.09 -0.13 -0.04 1.22 1.15 1nvbB1 PRO 283 HA 0.01 0.01 0.27 -0.51 4.44 4.22 1nvbB1 PRO 283 HB2 0.01 -0.07 0.09 -0.04 2.28 2.26 1nvbB1 PRO 283 HB3 0.00 -0.07 0.06 -0.04 2.02 1.97 1nvbB1 PRO 283 HG2 0.01 0.09 -0.06 -0.04 2.03 2.02 1nvbB1 PRO 283 HG3 0.00 0.00 0.03 -0.04 2.03 2.03 1nvbB1 PRO 283 HD2 0.01 0.21 0.35 -0.04 3.68 4.20 1nvbB1 PRO 283 HD3 0.00 0.10 0.00 -0.04 3.65 3.72 1nvbB1 GLN 284 H 0.01 0.40 -0.08 -0.55 8.47 8.26 1nvbB1 GLN 284 HA 0.01 -0.00 0.42 -0.75 4.36 4.03 1nvbB1 GLN 284 HB2 0.00 0.22 0.03 -0.04 2.15 2.37 1nvbB1 GLN 284 HB3 0.01 -0.10 -0.15 -0.04 2.02 1.73 1nvbB1 GLN 284 HG2 0.01 0.24 -0.02 -0.04 2.40 2.59 1nvbB1 GLN 284 HG3 0.01 -0.10 0.01 -0.04 2.39 2.26 1nvbB1 GLN 284 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1nvbB1 GLN 284 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.53 1nvbB1 ILE 285 H 0.01 0.38 -0.26 -0.55 8.25 7.83 1nvbB1 ILE 285 HA 0.00 0.11 0.90 -0.75 4.18 4.44 1nvbB1 ILE 285 HB -0.00 -0.03 -0.11 -0.04 1.89 1.71 1nvbB1 ILE 285 HG12 -0.00 0.16 -0.12 -0.04 1.49 1.49 1nvbB1 ILE 285 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.09 1nvbB1 ILE 285 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 1nvbB1 ILE 285 HD13 -0.00 0.06 -0.28 -0.04 0.88 0.61 1nvbB1 LEU 286 H 0.01 0.13 0.06 -0.55 8.37 8.02 1nvbB1 LEU 286 HA 0.03 0.12 0.32 -0.75 4.35 4.07 1nvbB1 LEU 286 HB2 0.01 -0.07 0.05 -0.04 1.64 1.59 1nvbB1 LEU 286 HB3 0.03 -0.16 0.15 -0.04 1.64 1.61 1nvbB1 LEU 286 HG 0.01 0.14 0.06 -0.04 1.64 1.81 1nvbB1 LEU 286 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1nvbB1 LEU 286 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1nvbB1 HIS 287 H 0.11 0.09 0.15 -0.55 8.41 8.21 1nvbB1 HIS 287 HA -0.04 0.21 0.45 -0.75 4.63 4.49 1nvbB1 HIS 287 HB2 0.00 0.05 0.09 -0.04 3.26 3.36 1nvbB1 HIS 287 HB3 -0.01 -0.11 0.12 -0.04 3.20 3.15 1nvbB1 HIS 287 HD2 0.03 -0.06 -0.09 -0.04 6.97 6.80 1nvbB1 HIS 287 HE1 -0.38 0.06 -0.12 -0.04 7.75 7.26 1nvbB1 GLY 288 H -0.02 0.03 -0.01 -0.55 8.43 7.89 1nvbB1 GLY 288 HA2 -0.27 0.08 0.41 -0.51 4.01 3.73 1nvbB1 GLY 288 HA3 -0.10 0.41 0.40 -0.51 4.01 4.20 1nvbB1 GLU 289 H -0.06 -0.03 -0.47 -0.55 8.60 7.50 1nvbB1 GLU 289 HA -0.06 0.12 0.44 -0.75 4.29 4.04 1nvbB1 GLU 289 HB2 -0.03 0.06 -0.04 -0.04 2.09 2.05 1nvbB1 GLU 289 HB3 -0.03 0.06 -0.06 -0.04 1.99 1.92 1nvbB1 GLU 289 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 1nvbB1 GLU 289 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1nvbB1 CYS 290 H -0.10 0.36 -0.27 -0.55 8.50 7.94 1nvbB1 CYS 290 HA -0.09 0.04 0.38 -0.75 4.58 4.15 1nvbB1 CYS 290 HB2 -0.08 0.07 0.08 -0.04 2.97 2.99 1nvbB1 CYS 290 HB3 -0.08 0.07 0.08 -0.04 2.97 3.00 1nvbB1 VAL 291 H -0.30 0.36 -0.36 -0.55 8.24 7.38 1nvbB1 VAL 291 HA -0.41 0.10 0.46 -0.75 4.13 3.52 1nvbB1 VAL 291 HB -0.34 0.08 0.09 -0.04 2.12 1.91 1nvbB1 VAL 291 HG13 -0.27 -0.01 -0.19 -0.04 0.97 0.46 1nvbB1 VAL 291 HG23 -1.01 0.13 -0.09 -0.04 0.95 -0.06 1nvbB1 ALA 292 H -0.17 0.46 -0.15 -0.55 8.40 8.00 1nvbB1 ALA 292 HA -0.13 0.01 0.38 -0.75 4.34 3.85 1nvbB1 ALA 292 HB3 -0.06 0.05 0.09 -0.04 1.41 1.45 1nvbB1 ILE 293 H -0.11 0.39 -0.19 -0.55 8.25 7.78 1nvbB1 ILE 293 HA -0.08 0.01 0.14 -0.75 4.18 3.49 1nvbB1 ILE 293 HB -0.10 0.15 -0.06 -0.04 1.89 1.84 1nvbB1 ILE 293 HG12 -0.05 -0.24 -0.39 -0.04 1.49 0.77 1nvbB1 ILE 293 HG13 -0.07 0.29 -0.03 -0.04 1.21 1.36 1nvbB1 ILE 293 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.59 1nvbB1 ILE 293 HD13 -0.05 -0.03 -0.24 -0.04 0.88 0.52 1nvbB1 GLY 294 H -0.20 0.32 -0.56 -0.55 8.43 7.44 1nvbB1 GLY 294 HA2 -0.17 -0.05 0.34 -0.51 4.01 3.62 1nvbB1 GLY 294 HA3 -0.25 0.28 0.40 -0.51 4.01 3.94 1nvbB1 MET 295 H -0.36 0.79 0.01 -0.55 8.47 8.36 1nvbB1 MET 295 HA -1.09 -0.09 0.44 -0.75 4.52 3.03 1nvbB1 MET 295 HB2 -0.38 0.15 0.13 -0.04 2.15 2.01 1nvbB1 MET 295 HB3 -1.17 -0.06 -0.02 -0.04 2.03 0.73 1nvbB1 MET 295 HG2 -1.09 -0.06 -0.15 -0.04 2.63 1.29 1nvbB1 MET 295 HG3 -0.44 0.32 0.05 -0.04 2.56 2.45 1nvbB1 MET 295 HE3 -0.07 -0.01 -0.12 -0.04 2.10 1.86 1nvbB1 VAL 296 H -0.18 0.56 -0.21 -0.55 8.24 7.86 1nvbB1 VAL 296 HA -0.01 0.00 0.45 -0.75 4.13 3.82 1nvbB1 VAL 296 HB -0.06 0.14 0.11 -0.04 2.12 2.27 1nvbB1 VAL 296 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.90 1nvbB1 VAL 296 HG23 -0.02 0.05 0.03 -0.04 0.95 0.97 1nvbB1 LYS 297 H -0.12 0.51 -0.13 -0.55 8.42 8.13 1nvbB1 LYS 297 HA -0.04 0.09 0.52 -0.75 4.32 4.14 1nvbB1 LYS 297 HB2 -0.10 0.02 0.17 -0.04 1.87 1.92 1nvbB1 LYS 297 HB3 -0.06 0.01 0.02 -0.04 1.79 1.72 1nvbB1 LYS 297 HG2 -0.07 0.15 0.08 -0.04 1.46 1.58 1nvbB1 LYS 297 HG3 -0.06 -0.06 -0.00 -0.04 1.46 1.29 1nvbB1 LYS 297 HD2 -0.04 0.31 0.16 -0.04 1.69 2.08 1nvbB1 LYS 297 HD3 -0.04 -0.08 0.06 -0.04 1.68 1.59 1nvbB1 LYS 297 HE2 -0.04 -0.09 0.04 -0.04 2.99 2.86 1nvbB1 LYS 297 HE3 -0.04 -0.04 0.03 -0.04 2.99 2.90 1nvbB1 GLU 298 H -0.16 0.54 -0.17 -0.55 8.60 8.26 1nvbB1 GLU 298 HA -0.00 0.05 0.54 -0.75 4.29 4.12 1nvbB1 GLU 298 HB2 -0.36 0.13 0.23 -0.04 2.09 2.04 1nvbB1 GLU 298 HB3 0.02 0.04 0.06 -0.04 1.99 2.08 1nvbB1 GLU 298 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1nvbB1 GLU 298 HG3 -0.11 0.02 0.05 -0.04 2.34 2.25 1nvbB1 ALA 299 H 0.02 0.53 -0.17 -0.55 8.40 8.23 1nvbB1 ALA 299 HA 0.27 -0.00 0.51 -0.75 4.34 4.36 1nvbB1 ALA 299 HB3 0.21 0.03 0.13 -0.04 1.41 1.74 1nvbB1 GLU 300 H 0.04 0.62 -0.10 -0.55 8.60 8.62 1nvbB1 GLU 300 HA 0.05 -0.03 0.36 -0.75 4.29 3.91 1nvbB1 GLU 300 HB2 0.00 0.21 0.20 -0.04 2.09 2.45 1nvbB1 GLU 300 HB3 0.01 -0.03 0.04 -0.04 1.99 1.96 1nvbB1 GLU 300 HG2 0.02 -0.11 0.05 -0.04 2.34 2.26 1nvbB1 GLU 300 HG3 0.02 0.33 0.17 -0.04 2.34 2.81 1nvbB1 LEU 301 H 0.04 0.39 -0.33 -0.55 8.37 7.92 1nvbB1 LEU 301 HA 0.08 0.05 0.47 -0.75 4.35 4.19 1nvbB1 LEU 301 HB2 0.01 0.09 0.09 -0.04 1.64 1.78 1nvbB1 LEU 301 HB3 0.05 0.09 0.13 -0.04 1.64 1.86 1nvbB1 LEU 301 HG 0.07 -0.03 -0.30 -0.04 1.64 1.34 1nvbB1 LEU 301 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 1nvbB1 LEU 301 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 1nvbB1 ALA 302 H 0.09 0.49 -0.21 -0.55 8.40 8.22 1nvbB1 ALA 302 HA 0.01 0.02 0.45 -0.75 4.34 4.07 1nvbB1 ALA 302 HB3 0.08 0.07 0.21 -0.04 1.41 1.74 1nvbB1 ARG 303 H 0.06 0.58 -0.19 -0.55 8.46 8.36 1nvbB1 ARG 303 HA 0.01 0.28 0.40 -0.75 4.34 4.27 1nvbB1 ARG 303 HB2 0.04 -0.07 -0.16 -0.04 1.90 1.66 1nvbB1 ARG 303 HB3 0.05 0.14 0.02 -0.04 1.80 1.97 1nvbB1 ARG 303 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 1nvbB1 ARG 303 HG3 0.01 0.01 -0.13 -0.04 1.67 1.52 1nvbB1 ARG 303 HD2 0.03 -0.10 -0.10 -0.04 3.22 3.00 1nvbB1 ARG 303 HD3 0.03 0.09 -0.06 -0.04 3.22 3.24 1nvbB1 HIS 304 H 0.13 0.41 -0.25 -0.55 8.41 8.15 1nvbB1 HIS 304 HA -0.00 0.00 0.45 -0.75 4.63 4.33 1nvbB1 HIS 304 HB2 0.00 0.02 0.13 -0.04 3.26 3.37 1nvbB1 HIS 304 HB3 -0.00 0.08 0.27 -0.04 3.20 3.50 1nvbB1 HIS 304 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.82 1nvbB1 HIS 304 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 1nvbB1 LEU 305 H 0.01 0.44 -0.31 -0.55 8.37 7.97 1nvbB1 LEU 305 HA -0.20 0.07 0.56 -0.75 4.35 4.03 1nvbB1 LEU 305 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 1nvbB1 LEU 305 HB3 -0.09 -0.04 0.16 -0.04 1.64 1.62 1nvbB1 LEU 305 HG 0.11 0.18 0.03 -0.04 1.64 1.93 1nvbB1 LEU 305 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1nvbB1 LEU 305 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 1nvbB1 GLY 306 H -0.07 0.35 -0.65 -0.55 8.43 7.52 1nvbB1 GLY 306 HA2 -0.05 0.04 0.30 -0.51 4.01 3.79 1nvbB1 GLY 306 HA3 -0.07 0.06 0.53 -0.51 4.01 4.02 1nvbB1 ILE 307 H -0.10 0.23 -0.26 -0.55 8.25 7.56 1nvbB1 ILE 307 HA -0.10 0.07 0.48 -0.75 4.18 3.87 1nvbB1 ILE 307 HB -0.14 -0.03 0.13 -0.04 1.89 1.81 1nvbB1 ILE 307 HG12 -0.85 -0.09 -0.04 -0.04 1.49 0.46 1nvbB1 ILE 307 HG13 -0.66 0.02 -0.03 -0.04 1.21 0.51 1nvbB1 ILE 307 HG23 -0.05 0.02 -0.38 -0.04 0.93 0.47 1nvbB1 ILE 307 HD13 -0.29 0.00 -0.10 -0.04 0.88 0.45 1nvbB1 LEU 308 H -0.03 0.16 -0.45 -0.55 8.37 7.51 1nvbB1 LEU 308 HA -0.02 0.29 0.62 -0.75 4.35 4.48 1nvbB1 LEU 308 HB2 0.02 0.23 0.03 -0.04 1.64 1.88 1nvbB1 LEU 308 HB3 0.03 -0.08 -0.18 -0.04 1.64 1.37 1nvbB1 LEU 308 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1nvbB1 LEU 308 HD13 -0.04 0.02 -0.32 -0.04 0.93 0.55 1nvbB1 LEU 308 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.84 1nvbB1 LYS 309 H -0.02 0.11 0.09 -0.55 8.42 8.06 1nvbB1 LYS 309 HA -0.01 0.25 0.85 -0.75 4.32 4.66 1nvbB1 LYS 309 HB2 -0.02 0.21 0.12 -0.04 1.87 2.14 1nvbB1 LYS 309 HB3 -0.02 -0.28 0.10 -0.04 1.79 1.54 1nvbB1 LYS 309 HG2 -0.01 -0.08 0.04 -0.04 1.46 1.37 1nvbB1 LYS 309 HG3 -0.01 -0.02 0.13 -0.04 1.46 1.52 1nvbB1 LYS 309 HD2 -0.01 0.13 -0.00 -0.04 1.69 1.77 1nvbB1 LYS 309 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 1nvbB1 LYS 309 HE2 -0.01 0.05 0.02 -0.04 2.99 3.02 1nvbB1 LYS 309 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1nvbB1 GLY 310 H 0.00 0.30 0.17 -0.55 8.43 8.36 1nvbB1 GLY 310 HA2 0.02 0.09 0.35 -0.51 4.01 3.95 1nvbB1 GLY 310 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 1nvbB1 VAL 311 H -0.00 0.11 -0.25 -0.55 8.24 7.55 1nvbB1 VAL 311 HA 0.01 0.08 0.34 -0.75 4.13 3.80 1nvbB1 VAL 311 HB -0.01 -0.03 0.03 -0.04 2.12 2.07 1nvbB1 VAL 311 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 1nvbB1 VAL 311 HG23 -0.00 0.01 0.03 -0.04 0.95 0.96 1nvbB1 ALA 312 H -0.02 0.15 -0.18 -0.55 8.40 7.81 1nvbB1 ALA 312 HA -0.06 0.05 0.45 -0.75 4.34 4.03 1nvbB1 ALA 312 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1nvbB1 VAL 313 H 0.02 0.57 -0.16 -0.55 8.24 8.12 1nvbB1 VAL 313 HA 0.08 0.01 0.36 -0.75 4.13 3.83 1nvbB1 VAL 313 HB 0.04 0.12 0.12 -0.04 2.12 2.35 1nvbB1 VAL 313 HG13 0.06 -0.02 -0.17 -0.04 0.97 0.80 1nvbB1 VAL 313 HG23 0.05 0.06 -0.23 -0.04 0.95 0.79 1nvbB1 SER 314 H 0.03 0.60 0.01 -0.55 8.46 8.56 1nvbB1 SER 314 HA 0.04 0.02 0.45 -0.75 4.49 4.26 1nvbB1 SER 314 HB2 0.03 -0.03 0.07 -0.04 3.95 3.98 1nvbB1 SER 314 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 1nvbB1 ARG 315 H 0.03 0.36 -0.48 -0.55 8.46 7.82 1nvbB1 ARG 315 HA 0.08 0.00 0.45 -0.75 4.34 4.11 1nvbB1 ARG 315 HB2 0.01 0.12 0.14 -0.04 1.90 2.13 1nvbB1 ARG 315 HB3 -0.03 0.13 0.16 -0.04 1.80 2.02 1nvbB1 ARG 315 HG2 0.13 -0.02 -0.09 -0.04 1.67 1.64 1nvbB1 ARG 315 HG3 0.08 -0.03 0.05 -0.04 1.67 1.73 1nvbB1 ARG 315 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1nvbB1 ARG 315 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.01 1nvbB1 ILE 316 H 0.09 0.46 -0.20 -0.55 8.25 8.06 1nvbB1 ILE 316 HA 0.43 0.02 0.40 -0.75 4.18 4.27 1nvbB1 ILE 316 HB 0.17 0.15 0.18 -0.04 1.89 2.35 1nvbB1 ILE 316 HG12 0.08 0.49 0.17 -0.04 1.49 2.20 1nvbB1 ILE 316 HG13 0.27 -0.08 -0.01 -0.04 1.21 1.35 1nvbB1 ILE 316 HG23 0.36 -0.02 -0.16 -0.04 0.93 1.07 1nvbB1 ILE 316 HD13 0.04 -0.04 -0.04 -0.04 0.88 0.80 1nvbB1 VAL 317 H 0.11 0.44 -0.09 -0.55 8.24 8.15 1nvbB1 VAL 317 HA 0.08 -0.00 0.33 -0.75 4.13 3.78 1nvbB1 VAL 317 HB 0.06 0.18 0.20 -0.04 2.12 2.51 1nvbB1 VAL 317 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.88 1nvbB1 VAL 317 HG23 0.05 0.09 0.09 -0.04 0.95 1.14 1nvbB1 LYS 318 H 0.09 0.59 -0.11 -0.55 8.42 8.44 1nvbB1 LYS 318 HA 0.05 -0.03 0.38 -0.75 4.32 3.97 1nvbB1 LYS 318 HB2 0.10 0.11 0.16 -0.04 1.87 2.20 1nvbB1 LYS 318 HB3 0.06 -0.03 -0.00 -0.04 1.79 1.78 1nvbB1 LYS 318 HG2 0.05 0.07 0.10 -0.04 1.46 1.63 1nvbB1 LYS 318 HG3 0.05 -0.02 0.01 -0.04 1.46 1.45 1nvbB1 LYS 318 HD2 0.03 -0.04 0.03 -0.04 1.69 1.68 1nvbB1 LYS 318 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1nvbB1 LYS 318 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 1nvbB1 LYS 318 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1nvbB1 CYS 319 H 0.17 0.50 -0.21 -0.55 8.50 8.42 1nvbB1 CYS 319 HA 0.08 0.01 0.40 -0.75 4.58 4.32 1nvbB1 CYS 319 HB2 0.24 0.02 0.12 -0.04 2.97 3.30 1nvbB1 CYS 319 HB3 0.21 0.13 0.10 -0.04 2.97 3.37 1nvbB1 LEU 320 H 0.13 0.48 -0.27 -0.55 8.37 8.16 1nvbB1 LEU 320 HA 0.13 0.03 0.46 -0.75 4.35 4.21 1nvbB1 LEU 320 HB2 0.07 0.13 0.11 -0.04 1.64 1.91 1nvbB1 LEU 320 HB3 0.05 -0.06 -0.14 -0.04 1.64 1.45 1nvbB1 LEU 320 HG 0.14 0.19 -0.06 -0.04 1.64 1.87 1nvbB1 LEU 320 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.78 1nvbB1 LEU 320 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1nvbB1 ALA 321 H 0.06 0.64 0.05 -0.55 8.40 8.60 1nvbB1 ALA 321 HA 0.04 0.10 0.45 -0.75 4.34 4.18 1nvbB1 ALA 321 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1nvbB1 ALA 322 H 0.03 0.60 -0.23 -0.55 8.40 8.26 1nvbB1 ALA 322 HA -0.06 -0.03 0.32 -0.75 4.34 3.81 1nvbB1 ALA 322 HB3 -0.11 0.05 0.10 -0.04 1.41 1.41 1nvbB1 TYR 323 H 0.15 0.36 -0.61 -0.55 8.29 7.64 1nvbB1 TYR 323 HA 0.04 0.18 0.93 -0.75 4.56 4.95 1nvbB1 TYR 323 HB2 0.02 0.10 0.09 -0.04 3.06 3.22 1nvbB1 TYR 323 HB3 0.06 -0.10 0.13 -0.04 2.98 3.02 1nvbB1 TYR 323 HD2 0.05 0.15 0.05 -0.04 7.15 7.36 1nvbB1 TYR 323 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.72 1nvbB1 GLY 324 H 0.07 0.66 -0.09 -0.55 8.43 8.52 1nvbB1 GLY 324 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 1nvbB1 GLY 324 HA3 0.07 0.05 0.59 -0.51 4.01 4.21 1nvbB1 LEU 325 H 0.08 0.38 -0.04 -0.55 8.37 8.24 1nvbB1 LEU 325 HA 0.03 0.09 0.66 -0.75 4.35 4.37 1nvbB1 LEU 325 HB2 0.05 0.10 -0.04 -0.04 1.64 1.71 1nvbB1 LEU 325 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.57 1nvbB1 LEU 325 HG 0.07 0.04 -0.26 -0.04 1.64 1.45 1nvbB1 LEU 325 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1nvbB1 LEU 325 HD23 -0.01 0.07 -0.26 -0.04 0.89 0.65 1nvbB1 PRO 326 HA 0.00 0.03 0.54 -0.51 4.44 4.50 1nvbB1 PRO 326 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 1nvbB1 PRO 326 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1nvbB1 PRO 326 HG2 -0.04 0.19 0.19 -0.04 2.03 2.33 1nvbB1 PRO 326 HG3 -0.02 -0.02 0.05 -0.04 2.03 1.99 1nvbB1 PRO 326 HD2 -0.01 0.05 0.23 -0.04 3.68 3.90 1nvbB1 PRO 326 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1nvbB1 THR 327 H -0.00 0.11 0.14 -0.55 8.28 7.98 1nvbB1 THR 327 HA -0.02 0.24 0.76 -0.75 4.39 4.62 1nvbB1 THR 327 HB 0.01 -0.00 0.15 -0.04 4.32 4.43 1nvbB1 THR 327 HG23 0.02 0.06 -0.17 -0.04 1.22 1.09 1nvbB1 SER 328 H -0.02 0.15 -0.06 -0.55 8.46 7.98 1nvbB1 SER 328 HA -0.03 0.18 0.45 -0.75 4.49 4.34 1nvbB1 SER 328 HB2 -0.01 0.25 0.09 -0.04 3.95 4.24 1nvbB1 SER 328 HB3 -0.01 -0.07 -0.17 -0.04 3.93 3.64 1nvbB1 LEU 329 H -0.03 0.28 0.11 -0.55 8.37 8.18 1nvbB1 LEU 329 HA -0.03 0.09 0.38 -0.75 4.35 4.04 1nvbB1 LEU 329 HB2 -0.04 0.02 0.09 -0.04 1.64 1.67 1nvbB1 LEU 329 HB3 -0.05 0.06 -0.04 -0.04 1.64 1.57 1nvbB1 LEU 329 HG -0.06 -0.04 -0.01 -0.04 1.64 1.49 1nvbB1 LEU 329 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.83 1nvbB1 LEU 329 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 1nvbB1 LYS 330 H -0.01 0.02 -0.30 -0.55 8.42 7.58 1nvbB1 LYS 330 HA 0.01 0.19 0.46 -0.75 4.32 4.22 1nvbB1 LYS 330 HB2 0.00 -0.04 -0.05 -0.04 1.87 1.73 1nvbB1 LYS 330 HB3 0.01 0.03 0.03 -0.04 1.79 1.81 1nvbB1 LYS 330 HG2 0.02 0.04 -0.05 -0.04 1.46 1.42 1nvbB1 LYS 330 HG3 -0.00 -0.06 -0.01 -0.04 1.46 1.35 1nvbB1 LYS 330 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1nvbB1 LYS 330 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1nvbB1 LYS 330 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.92 1nvbB1 LYS 330 HE3 0.01 0.11 0.00 -0.04 2.99 3.07 1nvbB1 ASP 331 H -0.01 0.23 -0.55 -0.55 8.40 7.52 1nvbB1 ASP 331 HA 0.00 -0.04 0.29 -0.75 4.63 4.13 1nvbB1 ASP 331 HB2 -0.01 0.19 0.16 -0.04 2.71 3.01 1nvbB1 ASP 331 HB3 -0.01 -0.03 0.01 -0.04 2.70 2.64 1nvbB1 ALA 332 H 0.00 0.10 0.15 -0.55 8.40 8.11 1nvbB1 ALA 332 HA 0.01 0.18 0.43 -0.75 4.34 4.20 1nvbB1 ALA 332 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 1nvbB1 ARG 333 H 0.01 0.11 -0.02 -0.55 8.46 8.01 1nvbB1 ARG 333 HA 0.01 0.06 0.45 -0.75 4.34 4.11 1nvbB1 ARG 333 HB2 0.01 0.05 -0.00 -0.04 1.90 1.91 1nvbB1 ARG 333 HB3 0.01 0.05 0.09 -0.04 1.80 1.91 1nvbB1 ARG 333 HG2 0.01 0.08 0.01 -0.04 1.67 1.73 1nvbB1 ARG 333 HG3 0.01 -0.13 0.06 -0.04 1.67 1.56 1nvbB1 ARG 333 HD2 0.00 -0.09 -0.08 -0.04 3.22 3.01 1nvbB1 ARG 333 HD3 0.01 0.03 -0.15 -0.04 3.22 3.06 1nvbB1 ILE 334 H 0.00 0.05 -0.40 -0.55 8.25 7.35 1nvbB1 ILE 334 HA -0.00 0.01 0.31 -0.75 4.18 3.74 1nvbB1 ILE 334 HB -0.01 0.24 -0.09 -0.04 1.89 2.00 1nvbB1 ILE 334 HG12 -0.00 -0.16 -0.02 -0.04 1.49 1.26 1nvbB1 ILE 334 HG13 -0.01 0.06 -0.01 -0.04 1.21 1.21 1nvbB1 ILE 334 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1nvbB1 ILE 334 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1nvbB1 ARG 335 H 0.00 0.34 -0.64 -0.55 8.46 7.61 1nvbB1 ARG 335 HA 0.01 0.11 0.48 -0.75 4.34 4.18 1nvbB1 ARG 335 HB2 0.01 0.35 0.27 -0.04 1.90 2.48 1nvbB1 ARG 335 HB3 0.01 -0.11 -0.03 -0.04 1.80 1.63 1nvbB1 ARG 335 HG2 0.01 0.24 -0.15 -0.04 1.67 1.73 1nvbB1 ARG 335 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.56 1nvbB1 ARG 335 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1nvbB1 ARG 335 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.14 1nvbB1 LYS 336 H 0.01 0.28 0.13 -0.55 8.42 8.28 1nvbB1 LYS 336 HA 0.01 0.05 0.41 -0.75 4.32 4.04 1nvbB1 LYS 336 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 1nvbB1 LYS 336 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 1nvbB1 LYS 336 HG2 0.01 -0.07 0.22 -0.04 1.46 1.57 1nvbB1 LYS 336 HG3 0.01 0.07 -0.08 -0.04 1.46 1.41 1nvbB1 LYS 336 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 1nvbB1 LYS 336 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 1nvbB1 LYS 336 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1nvbB1 LYS 336 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1nvbB1 LEU 337 H 0.01 0.44 -0.26 -0.55 8.37 8.02 1nvbB1 LEU 337 HA 0.01 0.06 0.56 -0.75 4.35 4.23 1nvbB1 LEU 337 HB2 0.00 0.05 -0.01 -0.04 1.64 1.65 1nvbB1 LEU 337 HB3 0.01 -0.01 0.05 -0.04 1.64 1.64 1nvbB1 LEU 337 HG 0.01 0.26 0.09 -0.04 1.64 1.95 1nvbB1 LEU 337 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 1nvbB1 LEU 337 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1nvbB1 THR 338 H 0.01 0.25 -0.30 -0.55 8.28 7.69 1nvbB1 THR 338 HA 0.01 0.09 0.48 -0.75 4.39 4.22 1nvbB1 THR 338 HB 0.00 0.58 0.31 -0.04 4.32 5.17 1nvbB1 THR 338 HG23 0.01 -0.08 0.11 -0.04 1.22 1.23 1nvbB1 ALA 339 H 0.01 0.16 -0.98 -0.55 8.40 7.03 1nvbB1 ALA 339 HA 0.01 -0.05 0.32 -0.75 4.34 3.86 1nvbB1 ALA 339 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1nvbB1 GLY 340 H 0.02 0.05 0.20 -0.55 8.43 8.16 1nvbB1 GLY 340 HA2 0.01 -0.09 0.35 -0.51 4.01 3.77 1nvbB1 GLY 340 HA3 0.01 0.14 0.78 -0.51 4.01 4.43 1nvbB1 LYS 341 H 0.02 0.64 0.17 -0.55 8.42 8.70 1nvbB1 LYS 341 HA 0.04 0.14 1.09 -0.75 4.32 4.82 1nvbB1 LYS 341 HB2 0.01 0.04 0.14 -0.04 1.87 2.02 1nvbB1 LYS 341 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.70 1nvbB1 LYS 341 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1nvbB1 LYS 341 HG3 0.01 0.03 -0.26 -0.04 1.46 1.20 1nvbB1 LYS 341 HD2 0.01 -0.10 0.01 -0.04 1.69 1.56 1nvbB1 LYS 341 HD3 0.01 0.35 0.11 -0.04 1.68 2.10 1nvbB1 LYS 341 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1nvbB1 LYS 341 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.84 1nvbB1 HIS 342 H 0.09 0.27 0.21 -0.55 8.41 8.42 1nvbB1 HIS 342 HA -0.00 0.18 0.74 -0.75 4.63 4.80 1nvbB1 HIS 342 HB2 -0.00 0.07 -0.11 -0.04 3.26 3.19 1nvbB1 HIS 342 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.13 1nvbB1 HIS 342 HD2 -0.01 -0.06 -0.26 -0.04 6.97 6.60 1nvbB1 HIS 342 HE1 -0.01 0.03 -0.09 -0.04 7.75 7.63 1nvbB1 CYS 343 H -0.87 0.19 0.02 -0.55 8.50 7.29 1nvbB1 CYS 343 HA -0.17 0.20 1.01 -0.75 4.58 4.87 1nvbB1 CYS 343 HB2 -0.22 -0.03 0.11 -0.04 2.97 2.79 1nvbB1 CYS 343 HB3 -0.13 0.02 0.00 -0.04 2.97 2.82 1nvbB1 SER 344 H -0.00 0.18 0.03 -0.55 8.46 8.12 1nvbB1 SER 344 HA 0.18 0.15 0.50 -0.75 4.49 4.57 1nvbB1 SER 344 HB2 0.10 -0.01 0.13 -0.04 3.95 4.14 1nvbB1 SER 344 HB3 0.24 0.12 0.10 -0.04 3.93 4.34 1nvbB1 VAL 345 H 0.04 0.20 0.18 -0.55 8.24 8.11 1nvbB1 VAL 345 HA -0.00 0.15 0.34 -0.75 4.13 3.86 1nvbB1 VAL 345 HB 0.02 -0.04 0.04 -0.04 2.12 2.09 1nvbB1 VAL 345 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 1nvbB1 VAL 345 HG23 0.01 0.05 0.04 -0.04 0.95 1.01 1nvbB1 ASP 346 H 0.03 0.02 -0.33 -0.55 8.40 7.58 1nvbB1 ASP 346 HA 0.04 0.11 0.38 -0.75 4.63 4.41 1nvbB1 ASP 346 HB2 0.02 -0.05 0.04 -0.04 2.71 2.68 1nvbB1 ASP 346 HB3 0.01 0.08 -0.03 -0.04 2.70 2.73 1nvbB1 GLN 347 H 0.03 0.04 -0.13 -0.55 8.47 7.87 1nvbB1 GLN 347 HA 0.04 0.08 0.38 -0.75 4.36 4.11 1nvbB1 GLN 347 HB2 0.02 -0.14 0.17 -0.04 2.15 2.16 1nvbB1 GLN 347 HB3 0.03 0.11 -0.05 -0.04 2.02 2.06 1nvbB1 GLN 347 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.33 1nvbB1 GLN 347 HG3 0.01 0.06 0.08 -0.04 2.39 2.50 1nvbB1 GLN 347 HE21 0.04 0.05 0.01 -0.04 6.97 7.03 1nvbB1 GLN 347 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 1nvbB1 LEU 348 H 0.03 0.43 -0.33 -0.55 8.37 7.95 1nvbB1 LEU 348 HA 0.04 0.13 0.38 -0.75 4.35 4.14 1nvbB1 LEU 348 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 1nvbB1 LEU 348 HB3 -0.00 -0.03 -0.10 -0.04 1.64 1.47 1nvbB1 LEU 348 HG -0.03 -0.02 -0.16 -0.04 1.64 1.38 1nvbB1 LEU 348 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1nvbB1 LEU 348 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 1nvbB1 MET 349 H 0.04 0.75 0.01 -0.55 8.47 8.72 1nvbB1 MET 349 HA 0.02 -0.03 0.31 -0.75 4.52 4.08 1nvbB1 MET 349 HB2 0.06 0.09 0.18 -0.04 2.15 2.43 1nvbB1 MET 349 HB3 0.05 -0.04 -0.03 -0.04 2.03 1.96 1nvbB1 MET 349 HG2 0.02 0.09 0.05 -0.04 2.63 2.75 1nvbB1 MET 349 HG3 0.02 -0.08 -0.03 -0.04 2.56 2.43 1nvbB1 MET 349 HE3 0.01 0.01 0.03 -0.04 2.10 2.12 1nvbB1 PHE 350 H 0.20 0.50 -0.47 -0.55 8.34 8.01 1nvbB1 PHE 350 HA 0.00 -0.01 0.41 -0.75 4.62 4.27 1nvbB1 PHE 350 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 1nvbB1 PHE 350 HB3 -0.00 0.21 0.18 -0.04 3.06 3.41 1nvbB1 PHE 350 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.25 1nvbB1 PHE 350 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 1nvbB1 PHE 350 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1nvbB1 ASN 351 H 0.15 0.51 -0.01 -0.55 8.53 8.63 1nvbB1 ASN 351 HA -0.18 0.07 0.46 -0.75 4.76 4.35 1nvbB1 ASN 351 HB2 0.04 0.06 0.23 -0.04 2.88 3.17 1nvbB1 ASN 351 HB3 0.01 -0.10 0.11 -0.04 2.79 2.77 1nvbB1 ASN 351 HD21 0.09 -0.10 -0.05 -0.04 7.03 6.94 1nvbB1 ASN 351 HD22 0.06 0.22 0.08 -0.04 7.74 8.05 1nvbB1 MET 352 H -0.01 0.52 -0.29 -0.55 8.47 8.15 1nvbB1 MET 352 HA -0.01 0.04 0.48 -0.75 4.52 4.27 1nvbB1 MET 352 HB2 -0.00 0.12 0.04 -0.04 2.15 2.26 1nvbB1 MET 352 HB3 -0.00 -0.09 0.05 -0.04 2.03 1.95 1nvbB1 MET 352 HG2 0.01 0.12 -0.03 -0.04 2.63 2.68 1nvbB1 MET 352 HG3 0.01 0.10 -0.13 -0.04 2.56 2.49 1nvbB1 MET 352 HE3 0.00 -0.04 -0.30 -0.04 2.10 1.72 1nvbB1 ALA 353 H -0.13 0.46 -0.54 -0.55 8.40 7.65 1nvbB1 ALA 353 HA -0.06 0.03 0.58 -0.75 4.34 4.13 1nvbB1 ALA 353 HB3 -0.16 0.04 0.15 -0.04 1.41 1.40 1nvbB1 LEU 354 H -0.15 0.36 -0.40 -0.55 8.37 7.63 1nvbB1 LEU 354 HA -0.10 0.15 0.65 -0.75 4.35 4.29 1nvbB1 LEU 354 HB2 -0.15 0.19 0.17 -0.04 1.64 1.80 1nvbB1 LEU 354 HB3 -0.11 -0.08 0.16 -0.04 1.64 1.58 1nvbB1 LEU 354 HG -0.32 -0.02 -0.09 -0.04 1.64 1.17 1nvbB1 LEU 354 HD13 -0.21 -0.01 0.08 -0.04 0.93 0.75 1nvbB1 LEU 354 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.71 1nvbB1 ASP 355 H -0.04 0.27 -0.56 -0.55 8.40 7.52 1nvbB1 ASP 355 HA -0.01 0.06 0.53 -0.75 4.63 4.46 1nvbB1 ASP 355 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 1nvbB1 ASP 355 HB3 0.01 -0.07 0.17 -0.04 2.70 2.77 1nvbB1 LYS 356 H -0.01 0.17 0.16 -0.55 8.42 8.18 1nvbB1 LYS 356 HA -0.02 0.15 0.28 -0.75 4.32 3.98 1nvbB1 LYS 356 HB2 -0.01 -0.08 0.05 -0.04 1.87 1.80 1nvbB1 LYS 356 HB3 -0.02 0.02 0.15 -0.04 1.79 1.91 1nvbB1 LYS 356 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 1nvbB1 LYS 356 HG3 -0.05 0.03 0.11 -0.04 1.46 1.50 1nvbB1 LYS 356 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.54 1nvbB1 LYS 356 HD3 -0.08 0.21 0.13 -0.04 1.68 1.91 1nvbB1 LYS 356 HE2 -0.03 -0.09 -0.04 -0.04 2.99 2.79 1nvbB1 LYS 356 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 1nvbB1 LYS 357 H 0.01 -0.02 -0.87 -0.55 8.42 6.99 1nvbB1 LYS 357 HA 0.01 0.23 0.83 -0.75 4.32 4.64 1nvbB1 LYS 357 HB2 0.03 -0.00 -0.01 -0.04 1.87 1.85 1nvbB1 LYS 357 HB3 0.03 -0.07 -0.08 -0.04 1.79 1.63 1nvbB1 LYS 357 HG2 0.03 0.09 -0.14 -0.04 1.46 1.39 1nvbB1 LYS 357 HG3 0.04 -0.06 -0.22 -0.04 1.46 1.18 1nvbB1 LYS 357 HD2 0.05 -0.09 -0.13 -0.04 1.69 1.48 1nvbB1 LYS 357 HD3 0.05 0.03 -0.07 -0.04 1.68 1.64 1nvbB1 LYS 357 HE2 0.05 0.36 -0.01 -0.04 2.99 3.35 1nvbB1 LYS 357 HE3 0.07 -0.17 -0.04 -0.04 2.99 2.82 1nvbB1 ASN 358 H 0.00 0.23 0.05 -0.55 8.53 8.27 1nvbB1 ASN 358 HA 0.01 -0.04 0.29 -0.75 4.76 4.27 1nvbB1 ASN 358 HB2 -0.01 0.09 0.02 -0.04 2.88 2.94 1nvbB1 ASN 358 HB3 -0.00 0.07 -0.40 -0.04 2.79 2.41 1nvbB1 ASN 358 HD21 -0.02 0.37 0.23 -0.04 7.03 7.56 1nvbB1 ASN 358 HD22 -0.03 0.18 0.01 -0.04 7.74 7.86 1nvbB1 ASP 359 H 0.01 0.28 0.11 -0.55 8.40 8.25 1nvbB1 ASP 359 HA 0.00 0.10 0.66 -0.75 4.63 4.64 1nvbB1 ASP 359 HB2 0.01 0.06 0.09 -0.04 2.71 2.83 1nvbB1 ASP 359 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 1nvbB1 GLY 360 H -0.00 0.23 0.05 -0.55 8.43 8.16 1nvbB1 GLY 360 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1nvbB1 GLY 360 HA3 0.00 0.02 0.53 -0.51 4.01 4.06 1nvbB1 PRO 361 HA -0.01 0.21 0.60 -0.51 4.44 4.74 1nvbB1 PRO 361 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 1nvbB1 PRO 361 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1nvbB1 PRO 361 HG2 0.01 0.02 0.00 -0.04 2.03 2.01 1nvbB1 PRO 361 HG3 0.00 0.00 0.05 -0.04 2.03 2.04 1nvbB1 PRO 361 HD2 0.00 0.15 0.29 -0.04 3.68 4.08 1nvbB1 PRO 361 HD3 0.00 0.08 0.14 -0.04 3.65 3.83 1nvbB1 LYS 362 H 0.01 0.39 -0.09 -0.55 8.42 8.17 1nvbB1 LYS 362 HA 0.01 -0.05 0.42 -0.75 4.32 3.95 1nvbB1 LYS 362 HB2 0.01 0.10 0.20 -0.04 1.87 2.15 1nvbB1 LYS 362 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 1nvbB1 LYS 362 HG2 0.01 -0.08 0.03 -0.04 1.46 1.38 1nvbB1 LYS 362 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1nvbB1 LYS 362 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1nvbB1 LYS 362 HD3 0.02 -0.05 0.00 -0.04 1.68 1.60 1nvbB1 LYS 362 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1nvbB1 LYS 362 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 1nvbB1 LYS 363 H 0.01 0.12 0.22 -0.55 8.42 8.22 1nvbB1 LYS 363 HA 0.01 0.07 0.36 -0.75 4.32 4.01 1nvbB1 LYS 363 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 1nvbB1 LYS 363 HB3 0.01 -0.03 0.01 -0.04 1.79 1.75 1nvbB1 LYS 363 HG2 -0.00 0.14 0.03 -0.04 1.46 1.58 1nvbB1 LYS 363 HG3 0.01 0.02 0.13 -0.04 1.46 1.57 1nvbB1 LYS 363 HD2 0.01 -0.11 -0.02 -0.04 1.69 1.53 1nvbB1 LYS 363 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 1nvbB1 LYS 363 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 1nvbB1 LYS 363 HE3 -0.02 0.13 -0.33 -0.04 2.99 2.73 1nvbB1 LYS 364 H 0.02 0.18 0.08 -0.55 8.42 8.15 1nvbB1 LYS 364 HA 0.04 0.26 0.77 -0.75 4.32 4.63 1nvbB1 LYS 364 HB2 0.03 -0.02 -0.24 -0.04 1.87 1.61 1nvbB1 LYS 364 HB3 0.04 -0.09 -0.39 -0.04 1.79 1.31 1nvbB1 LYS 364 HG2 0.03 -0.05 -0.34 -0.04 1.46 1.06 1nvbB1 LYS 364 HG3 0.02 0.12 -0.48 -0.04 1.46 1.09 1nvbB1 LYS 364 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 1nvbB1 LYS 364 HD3 0.02 0.47 -0.06 -0.04 1.68 2.06 1nvbB1 LYS 364 HE2 0.03 -0.14 -0.12 -0.04 2.99 2.72 1nvbB1 LYS 364 HE3 0.03 0.01 -0.09 -0.04 2.99 2.90 1nvbB1 ILE 365 H 0.06 0.89 0.22 -0.55 8.25 8.87 1nvbB1 ILE 365 HA 0.07 0.14 0.89 -0.75 4.18 4.53 1nvbB1 ILE 365 HB 0.06 0.04 -0.07 -0.04 1.89 1.89 1nvbB1 ILE 365 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.32 1nvbB1 ILE 365 HG13 0.04 0.10 -0.22 -0.04 1.21 1.09 1nvbB1 ILE 365 HG23 0.08 0.02 -0.03 -0.04 0.93 0.95 1nvbB1 ILE 365 HD13 0.03 -0.02 -0.32 -0.04 0.88 0.53 1nvbB1 VAL 366 H 0.15 0.12 0.10 -0.55 8.24 8.06 1nvbB1 VAL 366 HA 0.14 0.08 0.55 -0.75 4.13 4.16 1nvbB1 VAL 366 HB 0.43 -0.14 0.07 -0.04 2.12 2.44 1nvbB1 VAL 366 HG13 0.13 0.05 -0.15 -0.04 0.97 0.95 1nvbB1 VAL 366 HG23 0.14 0.02 -0.32 -0.04 0.95 0.75 1nvbB1 LEU 367 H 0.15 0.20 0.26 -0.55 8.37 8.43 1nvbB1 LEU 367 HA 0.18 0.17 0.93 -0.75 4.35 4.88 1nvbB1 LEU 367 HB2 0.11 -0.04 0.15 -0.04 1.64 1.82 1nvbB1 LEU 367 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1nvbB1 LEU 367 HG 0.09 0.10 -0.16 -0.04 1.64 1.63 1nvbB1 LEU 367 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1nvbB1 LEU 367 HD23 0.08 0.03 -0.17 -0.04 0.89 0.79 1nvbB1 LEU 368 H 0.09 0.18 0.12 -0.55 8.37 8.22 1nvbB1 LEU 368 HA -0.11 0.14 0.91 -0.75 4.35 4.53 1nvbB1 LEU 368 HB2 -0.12 -0.06 0.04 -0.04 1.64 1.45 1nvbB1 LEU 368 HB3 -0.27 0.08 -0.09 -0.04 1.64 1.31 1nvbB1 LEU 368 HG -1.18 -0.05 -0.14 -0.04 1.64 0.23 1nvbB1 LEU 368 HD13 -1.33 0.01 -0.11 -0.04 0.93 -0.55 1nvbB1 LEU 368 HD23 -0.57 0.02 -0.21 -0.04 0.89 0.09 1nvbB1 SER 369 H -0.03 0.63 0.25 -0.55 8.46 8.76 1nvbB1 SER 369 HA 0.00 0.14 0.46 -0.75 4.49 4.34 1nvbB1 SER 369 HB2 0.06 0.04 0.06 -0.04 3.95 4.07 1nvbB1 SER 369 HB3 0.16 -0.06 -0.06 -0.04 3.93 3.92 1nvbB1 ALA 370 H -0.10 0.42 0.09 -0.55 8.40 8.27 1nvbB1 ALA 370 HA -0.09 -0.05 0.41 -0.75 4.34 3.86 1nvbB1 ALA 370 HB3 -0.07 0.06 -0.08 -0.04 1.41 1.28 1nvbB1 ILE 371 H -0.17 0.08 0.08 -0.55 8.25 7.69 1nvbB1 ILE 371 HA -0.32 0.08 0.43 -0.75 4.18 3.61 1nvbB1 ILE 371 HB -0.30 -0.04 0.15 -0.04 1.89 1.66 1nvbB1 ILE 371 HG12 -0.49 0.05 0.01 -0.04 1.49 1.02 1nvbB1 ILE 371 HG13 -0.28 -0.11 0.08 -0.04 1.21 0.86 1nvbB1 ILE 371 HG23 -0.71 -0.00 -0.15 -0.04 0.93 0.03 1nvbB1 ILE 371 HD13 -0.75 0.03 -0.02 -0.04 0.88 0.10 1nvbB1 GLY 372 H -0.26 0.70 0.27 -0.55 8.43 8.60 1nvbB1 GLY 372 HA2 -0.13 -0.06 -0.34 -0.51 4.01 2.96 1nvbB1 GLY 372 HA3 -0.11 -0.08 0.22 -0.51 4.01 3.53 1nvbB1 THR 373 H -0.17 0.37 -0.03 -0.55 8.28 7.90 1nvbB1 THR 373 HA -0.08 0.23 0.66 -0.75 4.39 4.44 1nvbB1 THR 373 HB -0.07 -0.12 -0.10 -0.04 4.32 3.99 1nvbB1 THR 373 HG23 -0.04 0.00 -0.15 -0.04 1.22 0.99 1nvbB1 PRO 374 HA -0.07 0.01 0.66 -0.51 4.44 4.53 1nvbB1 PRO 374 HB2 -0.01 0.10 0.02 -0.04 2.28 2.34 1nvbB1 PRO 374 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 1nvbB1 PRO 374 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1nvbB1 PRO 374 HG3 -0.08 -0.02 0.07 -0.04 2.03 1.95 1nvbB1 PRO 374 HD2 -0.03 0.09 0.16 -0.04 3.68 3.86 1nvbB1 PRO 374 HD3 -0.07 0.25 -0.02 -0.04 3.65 3.77 1nvbB1 TYR 375 H 0.13 0.72 0.44 -0.55 8.29 9.03 1nvbB1 TYR 375 HA -0.02 0.07 0.45 -0.75 4.56 4.30 1nvbB1 TYR 375 HB2 -0.01 -0.05 -0.09 -0.04 3.06 2.87 1nvbB1 TYR 375 HB3 0.00 -0.05 0.18 -0.04 2.98 3.07 1nvbB1 TYR 375 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1nvbB1 TYR 375 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1nvbB1 GLU 376 H 0.04 0.17 0.07 -0.55 8.60 8.34 1nvbB1 GLU 376 HA -0.16 0.20 0.67 -0.75 4.29 4.25 1nvbB1 GLU 376 HB2 0.01 0.10 -0.11 -0.04 2.09 2.05 1nvbB1 GLU 376 HB3 -0.06 -0.06 0.01 -0.04 1.99 1.84 1nvbB1 GLU 376 HG2 -0.38 0.12 -0.12 -0.04 2.34 1.91 1nvbB1 GLU 376 HG3 -0.09 -0.09 -0.29 -0.04 2.34 1.83 1nvbB1 THR 377 H -0.04 0.17 0.02 -0.55 8.28 7.89 1nvbB1 THR 377 HA 0.01 0.19 0.68 -0.75 4.39 4.51 1nvbB1 THR 377 HB 0.00 -0.03 0.20 -0.04 4.32 4.45 1nvbB1 THR 377 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 1nvbB1 ARG 378 H 0.02 0.39 -0.63 -0.55 8.46 7.68 1nvbB1 ARG 378 HA 0.02 0.20 0.30 -0.75 4.34 4.11 1nvbB1 ARG 378 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 1nvbB1 ARG 378 HB3 0.00 0.08 -0.16 -0.04 1.80 1.69 1nvbB1 ARG 378 HG2 -0.00 -0.23 -0.33 -0.04 1.67 1.07 1nvbB1 ARG 378 HG3 0.03 0.16 -0.46 -0.04 1.67 1.36 1nvbB1 ARG 378 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 1nvbB1 ARG 378 HD3 0.01 0.09 -0.06 -0.04 3.22 3.22 1nvbB1 ALA 379 H 0.04 0.20 0.00 -0.55 8.40 8.09 1nvbB1 ALA 379 HA 0.08 0.00 0.27 -0.75 4.34 3.94 1nvbB1 ALA 379 HB3 0.05 0.01 -0.27 -0.04 1.41 1.16 1nvbB1 SER 380 H 0.10 0.58 0.20 -0.55 8.46 8.79 1nvbB1 SER 380 HA 0.09 0.12 0.69 -0.75 4.49 4.64 1nvbB1 SER 380 HB2 0.10 0.03 0.10 -0.04 3.95 4.13 1nvbB1 SER 380 HB3 0.15 0.05 0.01 -0.04 3.93 4.10 1nvbB1 VAL 381 H 0.06 0.13 0.14 -0.55 8.24 8.02 1nvbB1 VAL 381 HA 0.04 0.32 0.61 -0.75 4.13 4.35 1nvbB1 VAL 381 HB 0.04 -0.07 0.15 -0.04 2.12 2.19 1nvbB1 VAL 381 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1nvbB1 VAL 381 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 1nvbB1 VAL 382 H 0.03 0.55 0.17 -0.55 8.24 8.43 1nvbB1 VAL 382 HA 0.03 0.13 0.99 -0.75 4.13 4.53 1nvbB1 VAL 382 HB 0.03 -0.02 -0.02 -0.04 2.12 2.07 1nvbB1 VAL 382 HG13 0.04 0.04 -0.14 -0.04 0.97 0.87 1nvbB1 VAL 382 HG23 0.04 0.06 -0.26 -0.04 0.95 0.74 1nvbB1 ALA 383 H 0.03 0.14 0.11 -0.55 8.40 8.13 1nvbB1 ALA 383 HA 0.02 0.11 0.42 -0.75 4.34 4.14 1nvbB1 ALA 383 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1nvbB1 ASN 384 H 0.02 0.18 0.20 -0.55 8.53 8.38 1nvbB1 ASN 384 HA 0.01 0.17 0.47 -0.75 4.76 4.66 1nvbB1 ASN 384 HB2 0.02 -0.03 0.12 -0.04 2.88 2.94 1nvbB1 ASN 384 HB3 0.02 0.03 0.04 -0.04 2.79 2.84 1nvbB1 ASN 384 HD21 0.01 0.13 0.07 -0.04 7.03 7.19 1nvbB1 ASN 384 HD22 0.02 -0.06 0.08 -0.04 7.74 7.74 1nvbB1 GLU 385 H 0.02 0.09 -0.09 -0.55 8.60 8.08 1nvbB1 GLU 385 HA 0.01 0.11 0.40 -0.75 4.29 4.06 1nvbB1 GLU 385 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1nvbB1 GLU 385 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1nvbB1 GLU 385 HG2 0.03 -0.23 0.01 -0.04 2.34 2.11 1nvbB1 GLU 385 HG3 0.04 0.08 -0.09 -0.04 2.34 2.34 1nvbB1 ASP 386 H 0.04 0.09 -0.36 -0.55 8.40 7.62 1nvbB1 ASP 386 HA 0.05 0.08 0.40 -0.75 4.63 4.41 1nvbB1 ASP 386 HB2 0.07 0.10 0.01 -0.04 2.71 2.84 1nvbB1 ASP 386 HB3 0.17 0.06 -0.05 -0.04 2.70 2.84 1nvbB1 ILE 387 H 0.01 0.33 -0.26 -0.55 8.25 7.78 1nvbB1 ILE 387 HA -0.02 0.02 0.30 -0.75 4.18 3.73 1nvbB1 ILE 387 HB 0.00 0.10 0.09 -0.04 1.89 2.05 1nvbB1 ILE 387 HG12 0.01 -0.07 -0.09 -0.04 1.49 1.30 1nvbB1 ILE 387 HG13 0.02 0.20 -0.07 -0.04 1.21 1.32 1nvbB1 ILE 387 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1nvbB1 ILE 387 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.73 1nvbB1 ARG 388 H -0.01 0.43 -0.32 -0.55 8.46 8.00 1nvbB1 ARG 388 HA -0.02 0.01 0.29 -0.75 4.34 3.86 1nvbB1 ARG 388 HB2 -0.01 0.14 0.15 -0.04 1.90 2.14 1nvbB1 ARG 388 HB3 -0.01 -0.06 -0.05 -0.04 1.80 1.64 1nvbB1 ARG 388 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.54 1nvbB1 ARG 388 HG3 0.00 0.13 0.02 -0.04 1.67 1.79 1nvbB1 ARG 388 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 1nvbB1 ARG 388 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1nvbB1 VAL 389 H -0.08 0.43 -0.14 -0.55 8.24 7.90 1nvbB1 VAL 389 HA -0.06 -0.01 0.40 -0.75 4.13 3.71 1nvbB1 VAL 389 HB -0.14 -0.03 0.06 -0.04 2.12 1.96 1nvbB1 VAL 389 HG13 -0.03 0.08 0.08 -0.04 0.97 1.06 1nvbB1 VAL 389 HG23 -0.63 0.14 0.07 -0.04 0.95 0.49 1nvbB1 VAL 390 H -0.18 0.39 -0.16 -0.55 8.24 7.74 1nvbB1 VAL 390 HA -0.09 0.05 0.41 -0.75 4.13 3.75 1nvbB1 VAL 390 HB -0.06 -0.04 0.14 -0.04 2.12 2.13 1nvbB1 VAL 390 HG13 -0.20 -0.00 -0.02 -0.04 0.97 0.71 1nvbB1 VAL 390 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.83 1nvbB1 LEU 391 H -0.05 0.38 -0.88 -0.55 8.37 7.26 1nvbB1 LEU 391 HA -0.04 0.11 0.83 -0.75 4.35 4.50 1nvbB1 LEU 391 HB2 -0.03 0.15 0.05 -0.04 1.64 1.77 1nvbB1 LEU 391 HB3 -0.02 -0.14 0.08 -0.04 1.64 1.52 1nvbB1 LEU 391 HG -0.04 0.03 -0.17 -0.04 1.64 1.41 1nvbB1 LEU 391 HD13 -0.02 0.24 -0.17 -0.04 0.93 0.94 1nvbB1 LEU 391 HD23 -0.03 -0.04 -0.05 -0.04 0.89 0.73 1nvbB1 ALA 392 H -0.04 0.45 0.04 -0.55 8.40 8.32 1nvbB1 ALA 392 HA -0.01 -0.02 0.47 -0.75 4.34 4.03 1nvbB1 ALA 392 HB3 -0.02 -0.02 0.16 -0.04 1.41 1.49 1nvbB1 PRO 393 HA 0.01 0.12 0.26 -0.51 4.44 4.33 1nvbB1 PRO 393 HB2 0.02 0.00 0.09 -0.04 2.28 2.36 1nvbB1 PRO 393 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1nvbB1 PRO 393 HG2 0.05 -0.02 0.09 -0.04 2.03 2.10 1nvbB1 PRO 393 HG3 0.05 0.08 0.08 -0.04 2.03 2.21 1nvbB1 PRO 393 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 1nvbB1 PRO 393 HD3 0.01 0.12 0.25 -0.04 3.65 3.99