============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 13 1.000 -6.402 -13.217 15.057 -99.200 -91.000 HIS 20 0.900 -6.514 -9.823 11.168 -99.200 -91.000 PHE 24 1.000 -2.778 -18.320 10.244 -99.200 -91.000 HIS 30 0.900 9.973 -17.558 3.790 -99.200 -91.000 HIS 32 0.900 4.356 -26.036 2.504 -99.200 -91.000 TYR 37 0.840 11.294 -25.237 8.596 -99.200 -91.000 TYR 51 0.840 -3.994 -7.325 24.709 -99.200 -91.000 HIS 60 0.900 -20.206 -14.691 22.477 -99.200 -91.000 HIS 61 0.900 -20.798 -11.846 19.621 -99.200 -91.000 TRP 75 1.040 -3.659 -24.041 5.357 -99.200 -91.000 TRP6 75 1.020 -2.004 -22.934 6.651 -99.200 -91.000 TRP 81 1.040 -6.372 -23.351 26.831 -99.200 -91.000 TRP6 81 1.020 -4.499 -21.981 27.302 -99.200 -91.000 TRP 88 1.040 -2.958 -10.840 27.663 -99.200 -91.000 TRP6 88 1.020 -0.822 -10.297 28.536 -99.200 -91.000 HIS 97 0.900 -3.354 -24.899 26.047 -99.200 -91.000 HIS 98 0.900 -2.727 -23.344 21.339 -99.200 -91.000 HIS 99 0.900 6.262 -28.028 22.419 -99.200 -91.000 PHE 120 1.000 9.038 -9.783 19.601 -99.200 -91.000 TRP 126 1.040 6.257 -8.138 23.123 -99.200 -91.000 TRP6 126 1.020 5.204 -10.175 22.534 -99.200 -91.000 HIS 130 0.900 7.703 -14.286 29.189 -99.200 -91.000 PHE 138 1.000 7.468 -22.526 22.318 -99.200 -91.000 HIS 148 0.900 5.961 -1.997 10.787 -99.200 -91.000 TYR 153 0.840 11.272 -3.470 12.966 -99.200 -91.000 HIS 163 0.900 18.285 -17.030 20.161 -99.200 -91.000 HIS 165 0.900 18.065 -23.072 11.785 -99.200 -91.000 HIS 168 0.900 11.751 -19.919 9.941 -99.200 -91.000 TYR 182 0.840 -11.768 1.881 6.196 -99.200 -91.000 TYR 195 0.840 -16.641 -7.910 -3.097 -99.200 -91.000 TYR 204 0.840 -21.117 -13.984 14.669 -99.200 -91.000 HIS 208 0.900 -24.673 -13.080 16.320 -99.200 -91.000 TYR 211 0.840 -16.688 -5.189 15.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nuuB1 SER 3 HA -0.04 -0.12 0.18 -0.75 4.49 3.77 1nuuB1 SER 3 HB2 -0.02 0.03 -0.00 -0.04 3.95 3.91 1nuuB1 SER 3 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.83 1nuuB1 ARG 4 H -0.05 -0.02 0.02 -0.55 8.46 7.87 1nuuB1 ARG 4 HA -0.09 0.23 0.46 -0.75 4.34 4.18 1nuuB1 ARG 4 HB2 -0.05 -0.09 -0.15 -0.04 1.90 1.57 1nuuB1 ARG 4 HB3 -0.05 -0.09 -0.49 -0.04 1.80 1.12 1nuuB1 ARG 4 HG2 -0.08 0.23 -0.17 -0.04 1.67 1.62 1nuuB1 ARG 4 HG3 -0.07 -0.11 -0.05 -0.04 1.67 1.41 1nuuB1 ARG 4 HD2 -0.12 -0.11 -0.13 -0.04 3.22 2.81 1nuuB1 ARG 4 HD3 -0.09 0.23 -0.33 -0.04 3.22 2.98 1nuuB1 ILE 5 H -0.14 0.64 0.36 -0.55 8.25 8.56 1nuuB1 ILE 5 HA 0.01 0.18 0.65 -0.75 4.18 4.27 1nuuB1 ILE 5 HB -0.10 -0.05 0.18 -0.04 1.89 1.88 1nuuB1 ILE 5 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 1nuuB1 ILE 5 HG13 -0.13 0.08 0.12 -0.04 1.21 1.24 1nuuB1 ILE 5 HG23 0.14 0.01 -0.07 -0.04 0.93 0.97 1nuuB1 ILE 5 HD13 -0.11 -0.02 0.03 -0.04 0.88 0.73 1nuuB1 PRO 6 HA 0.07 0.21 0.59 -0.51 4.44 4.81 1nuuB1 PRO 6 HB2 0.06 -0.07 0.06 -0.04 2.28 2.29 1nuuB1 PRO 6 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 1nuuB1 PRO 6 HG2 0.03 0.07 0.00 -0.04 2.03 2.10 1nuuB1 PRO 6 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1nuuB1 PRO 6 HD2 0.06 0.17 0.22 -0.04 3.68 4.08 1nuuB1 PRO 6 HD3 0.03 0.28 0.33 -0.04 3.65 4.25 1nuuB1 VAL 7 H 0.10 0.45 0.40 -0.55 8.24 8.63 1nuuB1 VAL 7 HA 0.10 0.42 1.11 -0.75 4.13 5.00 1nuuB1 VAL 7 HB 0.05 -0.15 -0.07 -0.04 2.12 1.90 1nuuB1 VAL 7 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 1nuuB1 VAL 7 HG23 0.09 0.06 -0.29 -0.04 0.95 0.77 1nuuB1 VAL 8 H 0.09 0.72 0.31 -0.55 8.24 8.81 1nuuB1 VAL 8 HA 0.14 0.17 0.99 -0.75 4.13 4.68 1nuuB1 VAL 8 HB 0.09 0.00 -0.00 -0.04 2.12 2.17 1nuuB1 VAL 8 HG13 0.07 -0.02 -0.27 -0.04 0.97 0.71 1nuuB1 VAL 8 HG23 0.09 0.00 -0.19 -0.04 0.95 0.80 1nuuB1 LEU 9 H 0.23 0.65 0.37 -0.55 8.37 9.08 1nuuB1 LEU 9 HA 0.07 0.29 0.99 -0.75 4.35 4.95 1nuuB1 LEU 9 HB2 0.39 -0.08 0.19 -0.04 1.64 2.09 1nuuB1 LEU 9 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 1nuuB1 LEU 9 HG 0.17 0.01 -0.19 -0.04 1.64 1.60 1nuuB1 LEU 9 HD13 0.26 -0.02 -0.12 -0.04 0.93 1.02 1nuuB1 LEU 9 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 1nuuB1 LEU 10 H 0.02 0.68 0.36 -0.55 8.37 8.89 1nuuB1 LEU 10 HA 0.05 0.21 1.03 -0.75 4.35 4.88 1nuuB1 LEU 10 HB2 -0.07 0.05 -0.08 -0.04 1.64 1.50 1nuuB1 LEU 10 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 1nuuB1 LEU 10 HG 0.01 -0.09 -0.39 -0.04 1.64 1.12 1nuuB1 LEU 10 HD13 -0.21 0.04 -0.11 -0.04 0.93 0.60 1nuuB1 LEU 10 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.63 1nuuB1 ALA 11 H 0.17 0.85 0.39 -0.55 8.40 9.26 1nuuB1 ALA 11 HA 0.05 0.31 1.17 -0.75 4.34 5.12 1nuuB1 ALA 11 HB3 0.13 -0.03 0.06 -0.04 1.41 1.52 1nuuB1 CYS 12 H 0.11 0.22 0.23 -0.55 8.50 8.51 1nuuB1 CYS 12 HA 0.21 0.34 0.96 -0.75 4.58 5.33 1nuuB1 CYS 12 HB2 0.13 -0.04 0.16 -0.04 2.97 3.17 1nuuB1 CYS 12 HB3 0.09 -0.02 0.05 -0.04 2.97 3.05 1nuuB1 GLY 13 H 0.13 0.54 0.24 -0.55 8.43 8.80 1nuuB1 GLY 13 HA2 -0.20 0.05 0.33 -0.51 4.01 3.68 1nuuB1 GLY 13 HA3 -0.71 0.01 0.41 -0.51 4.01 3.21 1nuuB1 SER 14 H -0.34 0.11 0.13 -0.55 8.46 7.81 1nuuB1 SER 14 HA -0.03 0.16 0.56 -0.75 4.49 4.42 1nuuB1 SER 14 HB2 -0.09 -0.11 0.12 -0.04 3.95 3.83 1nuuB1 SER 14 HB3 0.02 0.08 -0.06 -0.04 3.93 3.92 1nuuB1 PHE 15 H -0.64 0.00 -0.06 -0.55 8.34 7.09 1nuuB1 PHE 15 HA -0.16 -0.01 0.05 -0.75 4.62 3.74 1nuuB1 PHE 15 HB2 -0.05 0.24 -0.02 -0.04 3.15 3.29 1nuuB1 PHE 15 HB3 -0.06 -0.06 0.05 -0.04 3.06 2.95 1nuuB1 PHE 15 HD2 -0.29 0.02 -0.23 -0.04 7.28 6.73 1nuuB1 PHE 15 HE2 -0.10 0.06 -0.22 -0.04 7.38 7.07 1nuuB1 PHE 15 HZ -0.01 0.07 -0.33 -0.04 7.32 7.01 1nuuB1 ASN 16 H 0.07 0.03 -0.24 -0.55 8.53 7.85 1nuuB1 ASN 16 HA 0.20 0.22 0.81 -0.75 4.76 5.23 1nuuB1 ASN 16 HB2 0.10 0.12 -0.27 -0.04 2.88 2.79 1nuuB1 ASN 16 HB3 0.07 -0.08 0.03 -0.04 2.79 2.76 1nuuB1 ASN 16 HD21 0.17 0.12 0.07 -0.04 7.03 7.35 1nuuB1 ASN 16 HD22 0.08 -0.05 0.02 -0.04 7.74 7.74 1nuuB1 PRO 17 HA 0.18 0.31 0.01 -0.51 4.44 4.43 1nuuB1 PRO 17 HB2 0.13 0.07 -0.02 -0.04 2.28 2.42 1nuuB1 PRO 17 HB3 0.28 0.04 -0.01 -0.04 2.02 2.29 1nuuB1 PRO 17 HG2 0.02 0.04 -0.18 -0.04 2.03 1.88 1nuuB1 PRO 17 HG3 -0.04 0.06 -0.06 -0.04 2.03 1.96 1nuuB1 PRO 17 HD2 -0.13 -0.01 0.21 -0.04 3.68 3.70 1nuuB1 PRO 17 HD3 -0.58 0.17 0.20 -0.04 3.65 3.41 1nuuB1 ILE 18 H 0.15 0.20 -0.03 -0.55 8.25 8.02 1nuuB1 ILE 18 HA 0.50 -0.06 0.44 -0.75 4.18 4.30 1nuuB1 ILE 18 HB 0.06 0.07 0.07 -0.04 1.89 2.05 1nuuB1 ILE 18 HG12 0.06 0.04 -0.12 -0.04 1.49 1.44 1nuuB1 ILE 18 HG13 0.32 -0.16 0.10 -0.04 1.21 1.42 1nuuB1 ILE 18 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1nuuB1 ILE 18 HD13 -0.19 0.01 -0.05 -0.04 0.88 0.61 1nuuB1 THR 19 H 0.59 0.03 0.21 -0.55 8.28 8.56 1nuuB1 THR 19 HA 0.06 0.28 0.94 -0.75 4.39 4.91 1nuuB1 THR 19 HB -0.05 0.14 0.16 -0.04 4.32 4.53 1nuuB1 THR 19 HG23 -0.01 0.06 -0.18 -0.04 1.22 1.04 1nuuB1 ASN 20 H 0.02 0.80 0.38 -0.55 8.53 9.17 1nuuB1 ASN 20 HA 0.05 0.07 0.40 -0.75 4.76 4.52 1nuuB1 ASN 20 HB2 0.03 0.15 0.11 -0.04 2.88 3.13 1nuuB1 ASN 20 HB3 0.04 0.00 0.01 -0.04 2.79 2.80 1nuuB1 ASN 20 HD21 0.07 -0.09 -0.46 -0.04 7.03 6.51 1nuuB1 ASN 20 HD22 0.07 0.21 -0.24 -0.04 7.74 7.74 1nuuB1 MET 21 H -0.06 0.11 -0.19 -0.55 8.47 7.79 1nuuB1 MET 21 HA 0.01 0.14 0.41 -0.75 4.52 4.33 1nuuB1 MET 21 HB2 -0.20 -0.07 0.08 -0.04 2.15 1.92 1nuuB1 MET 21 HB3 -0.05 0.07 0.03 -0.04 2.03 2.04 1nuuB1 MET 21 HG2 -0.05 -0.01 0.08 -0.04 2.63 2.61 1nuuB1 MET 21 HG3 -0.05 -0.05 0.09 -0.04 2.56 2.51 1nuuB1 MET 21 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.96 1nuuB1 HIS 22 H -0.14 0.05 -0.13 -0.55 8.41 7.65 1nuuB1 HIS 22 HA 0.14 0.07 0.43 -0.75 4.63 4.51 1nuuB1 HIS 22 HB2 0.18 0.08 0.13 -0.04 3.26 3.62 1nuuB1 HIS 22 HB3 0.38 0.07 -0.02 -0.04 3.20 3.58 1nuuB1 HIS 22 HD2 0.07 0.05 0.02 -0.04 6.97 7.06 1nuuB1 HIS 22 HE1 0.06 0.21 0.02 -0.04 7.75 8.00 1nuuB1 LEU 23 H 0.17 0.35 -0.26 -0.55 8.37 8.08 1nuuB1 LEU 23 HA 0.16 0.06 0.43 -0.75 4.35 4.24 1nuuB1 LEU 23 HB2 0.07 0.09 0.11 -0.04 1.64 1.87 1nuuB1 LEU 23 HB3 0.02 0.02 -0.02 -0.04 1.64 1.63 1nuuB1 LEU 23 HG 0.09 0.01 0.01 -0.04 1.64 1.71 1nuuB1 LEU 23 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1nuuB1 LEU 23 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 1nuuB1 ARG 24 H 0.10 0.65 -0.04 -0.55 8.46 8.61 1nuuB1 ARG 24 HA 0.11 0.00 0.37 -0.75 4.34 4.07 1nuuB1 ARG 24 HB2 0.06 0.06 0.13 -0.04 1.90 2.11 1nuuB1 ARG 24 HB3 0.06 0.06 0.16 -0.04 1.80 2.04 1nuuB1 ARG 24 HG2 0.04 -0.02 -0.03 -0.04 1.67 1.62 1nuuB1 ARG 24 HG3 0.06 -0.02 -0.19 -0.04 1.67 1.47 1nuuB1 ARG 24 HD2 0.09 -0.05 0.12 -0.04 3.22 3.33 1nuuB1 ARG 24 HD3 0.06 0.03 0.01 -0.04 3.22 3.28 1nuuB1 MET 25 H 0.13 0.43 -0.44 -0.55 8.47 8.04 1nuuB1 MET 25 HA 0.04 -0.02 0.36 -0.75 4.52 4.14 1nuuB1 MET 25 HB2 0.05 -0.01 0.10 -0.04 2.15 2.25 1nuuB1 MET 25 HB3 0.08 0.29 0.12 -0.04 2.03 2.48 1nuuB1 MET 25 HG2 -0.19 0.03 -0.30 -0.04 2.63 2.13 1nuuB1 MET 25 HG3 -0.05 -0.05 -0.06 -0.04 2.56 2.37 1nuuB1 MET 25 HE3 -0.03 0.02 -0.04 -0.04 2.10 2.01 1nuuB1 PHE 26 H 0.33 0.39 -0.23 -0.55 8.34 8.28 1nuuB1 PHE 26 HA 0.16 0.02 0.36 -0.75 4.62 4.41 1nuuB1 PHE 26 HB2 -0.05 0.17 0.13 -0.04 3.15 3.36 1nuuB1 PHE 26 HB3 -0.03 -0.02 -0.09 -0.04 3.06 2.89 1nuuB1 PHE 26 HD2 -0.07 0.10 0.01 -0.04 7.28 7.28 1nuuB1 PHE 26 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 1nuuB1 PHE 26 HZ -0.11 0.08 -0.21 -0.04 7.32 7.04 1nuuB1 GLU 27 H 0.30 0.32 -0.14 -0.55 8.60 8.54 1nuuB1 GLU 27 HA 0.39 0.03 0.35 -0.75 4.29 4.31 1nuuB1 GLU 27 HB2 0.16 0.08 0.13 -0.04 2.09 2.42 1nuuB1 GLU 27 HB3 0.16 -0.01 0.02 -0.04 1.99 2.12 1nuuB1 GLU 27 HG2 0.24 0.05 0.02 -0.04 2.34 2.62 1nuuB1 GLU 27 HG3 0.16 -0.02 -0.01 -0.04 2.34 2.43 1nuuB1 VAL 28 H 0.12 0.57 -0.12 -0.55 8.24 8.25 1nuuB1 VAL 28 HA 0.06 0.04 0.41 -0.75 4.13 3.88 1nuuB1 VAL 28 HB 0.04 0.07 0.09 -0.04 2.12 2.27 1nuuB1 VAL 28 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 1nuuB1 VAL 28 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1nuuB1 ALA 29 H 0.06 0.56 -0.13 -0.55 8.40 8.34 1nuuB1 ALA 29 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 1nuuB1 ALA 29 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1nuuB1 ARG 30 H 0.08 0.62 -0.15 -0.55 8.46 8.45 1nuuB1 ARG 30 HA -0.26 0.01 0.36 -0.75 4.34 3.70 1nuuB1 ARG 30 HB2 -0.44 -0.00 0.04 -0.04 1.90 1.46 1nuuB1 ARG 30 HB3 -0.25 0.07 0.11 -0.04 1.80 1.69 1nuuB1 ARG 30 HG2 -0.90 0.00 -0.25 -0.04 1.67 0.48 1nuuB1 ARG 30 HG3 -0.94 -0.06 0.01 -0.04 1.67 0.64 1nuuB1 ARG 30 HD2 -0.87 0.09 -0.05 -0.04 3.22 2.34 1nuuB1 ARG 30 HD3 -2.33 -0.03 -0.11 -0.04 3.22 0.72 1nuuB1 ASP 31 H -0.07 0.56 -0.09 -0.55 8.40 8.26 1nuuB1 ASP 31 HA -0.10 0.02 0.42 -0.75 4.63 4.22 1nuuB1 ASP 31 HB2 0.02 0.10 0.19 -0.04 2.71 2.97 1nuuB1 ASP 31 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.63 1nuuB1 HIS 32 H 0.08 0.56 -0.21 -0.55 8.41 8.30 1nuuB1 HIS 32 HA 0.00 0.01 0.47 -0.75 4.63 4.35 1nuuB1 HIS 32 HB2 -0.01 -0.05 0.12 -0.04 3.26 3.28 1nuuB1 HIS 32 HB3 -0.03 0.11 0.15 -0.04 3.20 3.39 1nuuB1 HIS 32 HD2 -0.02 0.02 -0.25 -0.04 6.97 6.68 1nuuB1 HIS 32 HE1 0.03 -0.01 0.04 -0.04 7.75 7.77 1nuuB1 LEU 33 H -0.03 0.63 -0.08 -0.55 8.37 8.35 1nuuB1 LEU 33 HA -0.15 0.01 0.39 -0.75 4.35 3.85 1nuuB1 LEU 33 HB2 -0.14 0.07 0.09 -0.04 1.64 1.63 1nuuB1 LEU 33 HB3 -0.12 -0.04 -0.08 -0.04 1.64 1.35 1nuuB1 LEU 33 HG -0.07 0.11 0.01 -0.04 1.64 1.65 1nuuB1 LEU 33 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.48 1nuuB1 LEU 33 HD23 -0.61 -0.01 -0.08 -0.04 0.89 0.15 1nuuB1 HIS 34 H -0.04 0.57 -0.17 -0.55 8.41 8.22 1nuuB1 HIS 34 HA -0.02 0.20 0.53 -0.75 4.63 4.59 1nuuB1 HIS 34 HB2 -0.06 0.05 0.16 -0.04 3.26 3.37 1nuuB1 HIS 34 HB3 -0.05 -0.04 0.05 -0.04 3.20 3.11 1nuuB1 HIS 34 HD2 -0.04 0.04 -0.23 -0.04 6.97 6.69 1nuuB1 HIS 34 HE1 -0.22 0.03 0.01 -0.04 7.75 7.52 1nuuB1 GLN 35 H -0.01 0.47 -0.22 -0.55 8.47 8.17 1nuuB1 GLN 35 HA -0.00 -0.01 0.38 -0.75 4.36 3.98 1nuuB1 GLN 35 HB2 -0.02 0.18 0.23 -0.04 2.15 2.50 1nuuB1 GLN 35 HB3 -0.11 0.08 0.13 -0.04 2.02 2.07 1nuuB1 GLN 35 HG2 0.00 -0.07 0.03 -0.04 2.40 2.32 1nuuB1 GLN 35 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.36 1nuuB1 GLN 35 HE21 0.00 -0.04 0.03 -0.04 6.97 6.92 1nuuB1 GLN 35 HE22 -0.00 0.01 0.07 -0.04 7.69 7.73 1nuuB1 THR 36 H -0.08 0.34 -0.30 -0.55 8.28 7.69 1nuuB1 THR 36 HA -0.04 0.01 0.39 -0.75 4.39 4.00 1nuuB1 THR 36 HB 0.05 -0.02 0.13 -0.04 4.32 4.44 1nuuB1 THR 36 HG23 -0.12 0.05 0.07 -0.04 1.22 1.18 1nuuB1 GLY 37 H 0.01 0.47 -0.59 -0.55 8.43 7.77 1nuuB1 GLY 37 HA2 -0.03 0.07 0.34 -0.51 4.01 3.88 1nuuB1 GLY 37 HA3 -0.03 0.05 0.46 -0.51 4.01 3.98 1nuuB1 MET 38 H -0.02 0.03 -0.59 -0.55 8.47 7.35 1nuuB1 MET 38 HA -0.17 0.22 0.77 -0.75 4.52 4.59 1nuuB1 MET 38 HB2 -0.35 -0.03 0.00 -0.04 2.15 1.74 1nuuB1 MET 38 HB3 -0.54 -0.01 0.09 -0.04 2.03 1.53 1nuuB1 MET 38 HG2 -0.11 0.01 -0.03 -0.04 2.63 2.47 1nuuB1 MET 38 HG3 -0.06 0.15 -0.08 -0.04 2.56 2.52 1nuuB1 MET 38 HE3 0.04 0.01 0.04 -0.04 2.10 2.15 1nuuB1 TYR 39 H 0.09 0.19 -0.04 -0.55 8.29 7.98 1nuuB1 TYR 39 HA -0.01 0.22 1.14 -0.75 4.56 5.16 1nuuB1 TYR 39 HB2 0.00 -0.06 -0.17 -0.04 3.06 2.79 1nuuB1 TYR 39 HB3 0.00 0.04 -0.07 -0.04 2.98 2.92 1nuuB1 TYR 39 HD2 -0.03 0.08 -0.08 -0.04 7.15 7.08 1nuuB1 TYR 39 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1nuuB1 GLN 40 H 0.14 0.73 0.02 -0.55 8.47 8.81 1nuuB1 GLN 40 HA -0.10 0.12 0.76 -0.75 4.36 4.38 1nuuB1 GLN 40 HB2 -0.08 0.02 -0.16 -0.04 2.15 1.89 1nuuB1 GLN 40 HB3 0.01 0.02 -0.09 -0.04 2.02 1.92 1nuuB1 GLN 40 HG2 0.00 -0.02 -0.34 -0.04 2.40 1.99 1nuuB1 GLN 40 HG3 -0.12 0.01 -0.08 -0.04 2.39 2.16 1nuuB1 GLN 40 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 1nuuB1 GLN 40 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.55 1nuuB1 VAL 41 H 0.59 0.15 -0.00 -0.55 8.24 8.43 1nuuB1 VAL 41 HA 0.06 0.11 0.62 -0.75 4.13 4.17 1nuuB1 VAL 41 HB -0.37 -0.02 0.10 -0.04 2.12 1.78 1nuuB1 VAL 41 HG13 -0.07 -0.01 -0.18 -0.04 0.97 0.67 1nuuB1 VAL 41 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 1nuuB1 ILE 42 H 0.09 0.70 0.47 -0.55 8.25 8.97 1nuuB1 ILE 42 HA 0.06 0.19 0.99 -0.75 4.18 4.67 1nuuB1 ILE 42 HB 0.07 -0.03 0.09 -0.04 1.89 1.98 1nuuB1 ILE 42 HG12 0.09 0.12 0.09 -0.04 1.49 1.75 1nuuB1 ILE 42 HG13 0.10 -0.02 -0.14 -0.04 1.21 1.10 1nuuB1 ILE 42 HG23 0.04 0.04 -0.09 -0.04 0.93 0.88 1nuuB1 ILE 42 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.81 1nuuB1 GLN 43 H 0.22 0.24 0.29 -0.55 8.47 8.68 1nuuB1 GLN 43 HA 0.39 0.28 0.71 -0.75 4.36 4.98 1nuuB1 GLN 43 HB2 0.12 0.11 -0.26 -0.04 2.15 2.09 1nuuB1 GLN 43 HB3 0.12 -0.10 -0.04 -0.04 2.02 1.96 1nuuB1 GLN 43 HG2 0.05 -0.09 -0.12 -0.04 2.40 2.20 1nuuB1 GLN 43 HG3 0.06 0.05 0.12 -0.04 2.39 2.58 1nuuB1 GLN 43 HE21 0.07 -0.06 0.04 -0.04 6.97 6.98 1nuuB1 GLN 43 HE22 0.16 0.18 0.31 -0.04 7.69 8.30 1nuuB1 GLY 44 H 0.06 0.75 0.45 -0.55 8.43 9.15 1nuuB1 GLY 44 HA2 0.28 0.19 1.07 -0.51 4.01 5.04 1nuuB1 GLY 44 HA3 -0.38 -0.09 0.33 -0.51 4.01 3.36 1nuuB1 ILE 45 H 0.19 0.72 0.40 -0.55 8.25 9.01 1nuuB1 ILE 45 HA -0.16 0.39 1.15 -0.75 4.18 4.80 1nuuB1 ILE 45 HB -0.09 -0.05 0.10 -0.04 1.89 1.81 1nuuB1 ILE 45 HG12 -0.06 0.06 -0.14 -0.04 1.49 1.31 1nuuB1 ILE 45 HG13 -0.02 -0.06 -0.61 -0.04 1.21 0.48 1nuuB1 ILE 45 HG23 -0.20 -0.02 -0.26 -0.04 0.93 0.40 1nuuB1 ILE 45 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1nuuB1 ILE 46 H -0.23 0.72 0.35 -0.55 8.25 8.55 1nuuB1 ILE 46 HA -0.09 0.13 0.84 -0.75 4.18 4.31 1nuuB1 ILE 46 HB -0.36 0.00 0.11 -0.04 1.89 1.60 1nuuB1 ILE 46 HG12 -0.49 -0.03 -0.11 -0.04 1.49 0.82 1nuuB1 ILE 46 HG13 -0.33 -0.01 -0.06 -0.04 1.21 0.76 1nuuB1 ILE 46 HG23 -1.02 -0.02 -0.18 -0.04 0.93 -0.32 1nuuB1 ILE 46 HD13 -0.78 -0.00 -0.31 -0.04 0.88 -0.25 1nuuB1 SER 47 H 0.09 0.71 0.25 -0.55 8.46 8.97 1nuuB1 SER 47 HA 0.04 0.29 1.07 -0.75 4.49 5.14 1nuuB1 SER 47 HB2 0.03 0.00 -0.09 -0.04 3.95 3.85 1nuuB1 SER 47 HB3 0.10 -0.04 0.12 -0.04 3.93 4.07 1nuuB1 PRO 48 HA 0.40 0.17 0.49 -0.51 4.44 4.99 1nuuB1 PRO 48 HB2 0.08 -0.02 -0.00 -0.04 2.28 2.29 1nuuB1 PRO 48 HB3 0.17 0.15 0.02 -0.04 2.02 2.32 1nuuB1 PRO 48 HG2 -0.02 -0.00 -0.11 -0.04 2.03 1.85 1nuuB1 PRO 48 HG3 -0.04 -0.01 -0.12 -0.04 2.03 1.82 1nuuB1 PRO 48 HD2 0.02 0.10 0.10 -0.04 3.68 3.87 1nuuB1 PRO 48 HD3 -0.08 0.24 -0.29 -0.04 3.65 3.48 1nuuB1 VAL 49 H 0.09 0.41 0.32 -0.55 8.24 8.51 1nuuB1 VAL 49 HA 0.05 0.02 0.47 -0.75 4.13 3.91 1nuuB1 VAL 49 HB -0.08 -0.05 -0.03 -0.04 2.12 1.92 1nuuB1 VAL 49 HG13 0.08 0.06 -0.13 -0.04 0.97 0.94 1nuuB1 VAL 49 HG23 -0.15 -0.02 0.05 -0.04 0.95 0.78 1nuuB1 ASN 50 H 0.12 0.01 0.12 -0.55 8.53 8.23 1nuuB1 ASN 50 HA 0.03 0.17 0.50 -0.75 4.76 4.70 1nuuB1 ASN 50 HB2 0.01 0.20 0.05 -0.04 2.88 3.10 1nuuB1 ASN 50 HB3 0.21 -0.21 0.01 -0.04 2.79 2.76 1nuuB1 ASN 50 HD21 -0.05 0.36 -0.09 -0.04 7.03 7.20 1nuuB1 ASN 50 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.58 1nuuB1 ASP 51 H 0.04 0.25 0.21 -0.55 8.40 8.36 1nuuB1 ASP 51 HA 0.07 0.19 0.53 -0.75 4.63 4.67 1nuuB1 ASP 51 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 1nuuB1 ASP 51 HB3 0.03 0.06 0.14 -0.04 2.70 2.89 1nuuB1 THR 52 H 0.10 0.01 -0.27 -0.55 8.28 7.58 1nuuB1 THR 52 HA 0.03 0.23 0.73 -0.75 4.39 4.63 1nuuB1 THR 52 HB 0.05 0.02 0.14 -0.04 4.32 4.50 1nuuB1 THR 52 HG23 0.03 0.02 0.05 -0.04 1.22 1.29 1nuuB1 TYR 53 H 0.20 0.16 -0.33 -0.55 8.29 7.76 1nuuB1 TYR 53 HA -0.30 -0.04 0.40 -0.75 4.56 3.87 1nuuB1 TYR 53 HB2 0.03 -0.13 0.07 -0.04 3.06 2.99 1nuuB1 TYR 53 HB3 -0.03 0.22 0.05 -0.04 2.98 3.18 1nuuB1 TYR 53 HD2 -0.94 0.02 -0.07 -0.04 7.15 6.12 1nuuB1 TYR 53 HE2 -0.42 -0.01 -0.05 -0.04 6.85 6.33 1nuuB1 GLY 54 H -0.86 0.02 0.15 -0.55 8.43 7.20 1nuuB1 GLY 54 HA2 -0.65 0.00 0.35 -0.51 4.01 3.21 1nuuB1 GLY 54 HA3 -0.84 -0.03 0.29 -0.51 4.01 2.92 1nuuB1 LYS 55 H -0.28 0.08 0.06 -0.55 8.42 7.73 1nuuB1 LYS 55 HA -0.13 0.24 0.74 -0.75 4.32 4.42 1nuuB1 LYS 55 HB2 -0.12 -0.03 0.18 -0.04 1.87 1.86 1nuuB1 LYS 55 HB3 -0.09 0.03 0.17 -0.04 1.79 1.86 1nuuB1 LYS 55 HG2 -0.13 0.08 -0.07 -0.04 1.46 1.30 1nuuB1 LYS 55 HG3 -0.19 -0.11 -0.04 -0.04 1.46 1.08 1nuuB1 LYS 55 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 1nuuB1 LYS 55 HD3 -0.08 0.02 0.02 -0.04 1.68 1.60 1nuuB1 LYS 55 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.86 1nuuB1 LYS 55 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.79 1nuuB1 LYS 56 H -0.12 0.42 -0.31 -0.55 8.42 7.85 1nuuB1 LYS 56 HA -0.04 0.17 0.89 -0.75 4.32 4.59 1nuuB1 LYS 56 HB2 -0.07 -0.01 -0.09 -0.04 1.87 1.66 1nuuB1 LYS 56 HB3 -0.01 0.04 -0.22 -0.04 1.79 1.56 1nuuB1 LYS 56 HG2 -0.07 0.05 -0.34 -0.04 1.46 1.05 1nuuB1 LYS 56 HG3 -0.04 -0.07 -0.12 -0.04 1.46 1.19 1nuuB1 LYS 56 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 1nuuB1 LYS 56 HD3 -0.02 0.08 0.06 -0.04 1.68 1.76 1nuuB1 LYS 56 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1nuuB1 LYS 56 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.83 1nuuB1 ASP 57 H -0.00 0.16 0.05 -0.55 8.40 8.06 1nuuB1 ASP 57 HA 0.01 0.16 0.67 -0.75 4.63 4.71 1nuuB1 ASP 57 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 1nuuB1 ASP 57 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 1nuuB1 LEU 58 H 0.03 0.32 0.07 -0.55 8.37 8.25 1nuuB1 LEU 58 HA 0.10 0.05 0.64 -0.75 4.35 4.38 1nuuB1 LEU 58 HB2 0.06 0.10 0.05 -0.04 1.64 1.81 1nuuB1 LEU 58 HB3 0.08 0.19 -0.11 -0.04 1.64 1.75 1nuuB1 LEU 58 HG 0.09 -0.06 -0.04 -0.04 1.64 1.60 1nuuB1 LEU 58 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 1nuuB1 LEU 58 HD23 0.12 0.02 -0.07 -0.04 0.89 0.91 1nuuB1 ALA 59 H 0.15 0.06 0.08 -0.55 8.40 8.13 1nuuB1 ALA 59 HA -0.02 0.07 0.43 -0.75 4.34 4.07 1nuuB1 ALA 59 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.33 1nuuB1 ALA 60 H 0.09 0.11 0.15 -0.55 8.40 8.20 1nuuB1 ALA 60 HA 0.03 0.13 0.38 -0.75 4.34 4.13 1nuuB1 ALA 60 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 1nuuB1 SER 61 H 0.02 0.18 0.20 -0.55 8.46 8.31 1nuuB1 SER 61 HA 0.02 0.13 0.36 -0.75 4.49 4.25 1nuuB1 SER 61 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 1nuuB1 SER 61 HB3 0.03 0.05 0.17 -0.04 3.93 4.14 1nuuB1 HIS 62 H 0.06 0.12 -0.19 -0.55 8.41 7.85 1nuuB1 HIS 62 HA -0.06 0.07 0.34 -0.75 4.63 4.23 1nuuB1 HIS 62 HB2 -0.09 0.04 0.06 -0.04 3.26 3.24 1nuuB1 HIS 62 HB3 -0.10 0.03 0.07 -0.04 3.20 3.16 1nuuB1 HIS 62 HD2 -0.13 -0.00 -0.17 -0.04 6.97 6.62 1nuuB1 HIS 62 HE1 -0.42 0.04 -0.01 -0.04 7.75 7.32 1nuuB1 HIS 63 H -0.61 0.27 -0.35 -0.55 8.41 7.16 1nuuB1 HIS 63 HA -0.28 0.08 0.50 -0.75 4.63 4.18 1nuuB1 HIS 63 HB2 -0.21 0.17 0.04 -0.04 3.26 3.23 1nuuB1 HIS 63 HB3 -0.07 -0.03 -0.08 -0.04 3.20 2.98 1nuuB1 HIS 63 HD2 -0.16 -0.14 0.08 -0.04 6.97 6.70 1nuuB1 HIS 63 HE1 -0.03 0.05 -0.01 -0.04 7.75 7.71 1nuuB1 ARG 64 H -0.02 0.46 -0.10 -0.55 8.46 8.25 1nuuB1 ARG 64 HA 0.01 -0.03 0.50 -0.75 4.34 4.07 1nuuB1 ARG 64 HB2 0.04 0.07 0.12 -0.04 1.90 2.09 1nuuB1 ARG 64 HB3 0.10 0.07 0.11 -0.04 1.80 2.04 1nuuB1 ARG 64 HG2 0.13 -0.10 0.07 -0.04 1.67 1.73 1nuuB1 ARG 64 HG3 0.07 0.03 -0.13 -0.04 1.67 1.60 1nuuB1 ARG 64 HD2 0.12 0.34 -0.10 -0.04 3.22 3.53 1nuuB1 ARG 64 HD3 0.13 -0.24 -0.09 -0.04 3.22 2.98 1nuuB1 VAL 65 H -0.05 0.64 -0.15 -0.55 8.24 8.14 1nuuB1 VAL 65 HA -0.07 0.02 0.44 -0.75 4.13 3.77 1nuuB1 VAL 65 HB -0.03 0.09 0.11 -0.04 2.12 2.26 1nuuB1 VAL 65 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 1nuuB1 VAL 65 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.92 1nuuB1 ALA 66 H -0.14 0.50 -0.21 -0.55 8.40 8.00 1nuuB1 ALA 66 HA -0.14 0.02 0.37 -0.75 4.34 3.84 1nuuB1 ALA 66 HB3 -0.32 0.04 0.13 -0.04 1.41 1.21 1nuuB1 MET 67 H -0.31 0.61 -0.16 -0.55 8.47 8.06 1nuuB1 MET 67 HA -0.30 0.02 0.48 -0.75 4.52 3.97 1nuuB1 MET 67 HB2 -0.09 0.11 0.17 -0.04 2.15 2.30 1nuuB1 MET 67 HB3 -0.05 -0.12 0.03 -0.04 2.03 1.85 1nuuB1 MET 67 HG2 -0.16 -0.04 0.04 -0.04 2.63 2.43 1nuuB1 MET 67 HG3 -0.45 0.18 0.04 -0.04 2.56 2.28 1nuuB1 MET 67 HE3 0.11 0.00 -0.16 -0.04 2.10 2.01 1nuuB1 ALA 68 H -0.13 0.60 -0.18 -0.55 8.40 8.14 1nuuB1 ALA 68 HA -0.13 -0.07 0.41 -0.75 4.34 3.79 1nuuB1 ALA 68 HB3 -0.21 0.03 0.10 -0.04 1.41 1.30 1nuuB1 ARG 69 H -0.13 0.63 -0.16 -0.55 8.46 8.24 1nuuB1 ARG 69 HA -0.12 -0.00 0.35 -0.75 4.34 3.82 1nuuB1 ARG 69 HB2 -0.09 0.09 0.12 -0.04 1.90 1.98 1nuuB1 ARG 69 HB3 -0.09 0.08 0.12 -0.04 1.80 1.87 1nuuB1 ARG 69 HG2 -0.06 -0.00 -0.07 -0.04 1.67 1.50 1nuuB1 ARG 69 HG3 -0.07 -0.03 0.06 -0.04 1.67 1.59 1nuuB1 ARG 69 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1nuuB1 ARG 69 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 1nuuB1 LEU 70 H -0.12 0.59 -0.14 -0.55 8.37 8.15 1nuuB1 LEU 70 HA -0.04 0.04 0.41 -0.75 4.35 4.00 1nuuB1 LEU 70 HB2 -0.08 0.07 0.10 -0.04 1.64 1.68 1nuuB1 LEU 70 HB3 -0.01 -0.16 -0.11 -0.04 1.64 1.32 1nuuB1 LEU 70 HG -0.07 0.14 0.08 -0.04 1.64 1.74 1nuuB1 LEU 70 HD13 0.01 0.00 -0.06 -0.04 0.93 0.83 1nuuB1 LEU 70 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1nuuB1 ALA 71 H -0.08 0.72 -0.16 -0.55 8.40 8.34 1nuuB1 ALA 71 HA -0.04 -0.13 0.41 -0.75 4.34 3.83 1nuuB1 ALA 71 HB3 -0.06 0.01 0.06 -0.04 1.41 1.38 1nuuB1 LEU 72 H -0.12 0.52 -0.37 -0.55 8.37 7.85 1nuuB1 LEU 72 HA -0.15 0.03 0.71 -0.75 4.35 4.19 1nuuB1 LEU 72 HB2 -0.17 0.08 0.09 -0.04 1.64 1.60 1nuuB1 LEU 72 HB3 -0.23 0.16 0.14 -0.04 1.64 1.67 1nuuB1 LEU 72 HG -0.22 0.06 -0.09 -0.04 1.64 1.34 1nuuB1 LEU 72 HD13 -0.34 -0.03 -0.38 -0.04 0.93 0.14 1nuuB1 LEU 72 HD23 -0.37 -0.02 -0.12 -0.04 0.89 0.33 1nuuB1 GLN 73 H -0.06 0.39 -0.26 -0.55 8.47 7.99 1nuuB1 GLN 73 HA -0.05 0.08 0.41 -0.75 4.36 4.05 1nuuB1 GLN 73 HB2 -0.02 -0.03 0.12 -0.04 2.15 2.18 1nuuB1 GLN 73 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 1nuuB1 GLN 73 HG2 -0.03 0.00 0.05 -0.04 2.40 2.37 1nuuB1 GLN 73 HG3 -0.04 0.13 0.22 -0.04 2.39 2.66 1nuuB1 GLN 73 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1nuuB1 GLN 73 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1nuuB1 THR 74 H -0.04 0.12 -0.31 -0.55 8.28 7.50 1nuuB1 THR 74 HA -0.01 0.19 0.63 -0.75 4.39 4.45 1nuuB1 THR 74 HB 0.01 -0.02 0.15 -0.04 4.32 4.43 1nuuB1 THR 74 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1nuuB1 SER 75 H -0.08 0.66 -0.41 -0.55 8.46 8.09 1nuuB1 SER 75 HA -0.02 0.07 0.86 -0.75 4.49 4.65 1nuuB1 SER 75 HB2 -0.22 -0.05 0.09 -0.04 3.95 3.73 1nuuB1 SER 75 HB3 -0.23 0.33 0.25 -0.04 3.93 4.24 1nuuB1 ASP 76 H 0.14 0.11 0.15 -0.55 8.40 8.25 1nuuB1 ASP 76 HA 0.04 0.27 0.80 -0.75 4.63 4.98 1nuuB1 ASP 76 HB2 0.10 0.03 0.16 -0.04 2.71 2.95 1nuuB1 ASP 76 HB3 0.08 0.02 0.04 -0.04 2.70 2.79 1nuuB1 TRP 77 H -0.06 -0.15 -0.08 -0.55 7.97 7.14 1nuuB1 TRP 77 HA -0.02 0.33 0.84 -0.75 4.62 5.01 1nuuB1 TRP 77 HB2 0.00 0.09 -0.02 -0.04 3.23 3.26 1nuuB1 TRP 77 HB3 0.01 0.06 -0.22 -0.04 3.23 3.03 1nuuB1 TRP 77 HD1 -0.01 -0.08 -0.03 -0.04 7.22 7.06 1nuuB1 TRP 77 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.08 1nuuB1 TRP 77 HE3 0.02 -0.06 -0.39 -0.04 7.59 7.12 1nuuB1 TRP 77 HZ2 0.10 -0.06 -0.37 -0.04 7.44 7.07 1nuuB1 TRP 77 HZ3 0.15 0.04 -0.29 -0.04 7.13 6.99 1nuuB1 TRP 77 HH2 0.24 0.05 -0.10 -0.04 7.19 7.33 1nuuB1 ILE 78 H -0.56 -0.01 0.04 -0.55 8.25 7.17 1nuuB1 ILE 78 HA -0.62 0.21 1.03 -0.75 4.18 4.04 1nuuB1 ILE 78 HB -0.77 -0.00 0.06 -0.04 1.89 1.14 1nuuB1 ILE 78 HG12 -2.55 0.05 -0.16 -0.04 1.49 -1.21 1nuuB1 ILE 78 HG13 -2.31 -0.13 -0.08 -0.04 1.21 -1.35 1nuuB1 ILE 78 HG23 -1.21 -0.02 -0.19 -0.04 0.93 -0.53 1nuuB1 ILE 78 HD13 -0.95 -0.00 -0.05 -0.04 0.88 -0.17 1nuuB1 ARG 79 H -0.30 0.75 0.35 -0.55 8.46 8.71 1nuuB1 ARG 79 HA -0.20 0.18 0.85 -0.75 4.34 4.42 1nuuB1 ARG 79 HB2 -0.09 0.00 0.10 -0.04 1.90 1.87 1nuuB1 ARG 79 HB3 -0.10 0.05 -0.16 -0.04 1.80 1.54 1nuuB1 ARG 79 HG2 -0.09 0.11 0.06 -0.04 1.67 1.70 1nuuB1 ARG 79 HG3 -0.07 -0.05 -0.38 -0.04 1.67 1.13 1nuuB1 ARG 79 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.11 1nuuB1 ARG 79 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 1nuuB1 VAL 80 H -0.13 0.18 0.16 -0.55 8.24 7.89 1nuuB1 VAL 80 HA -0.18 0.14 0.96 -0.75 4.13 4.30 1nuuB1 VAL 80 HB -0.18 -0.06 -0.04 -0.04 2.12 1.79 1nuuB1 VAL 80 HG13 -0.08 0.02 0.01 -0.04 0.97 0.88 1nuuB1 VAL 80 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.77 1nuuB1 ASP 81 H -0.04 0.70 0.29 -0.55 8.40 8.81 1nuuB1 ASP 81 HA 0.06 0.25 0.93 -0.75 4.63 5.12 1nuuB1 ASP 81 HB2 0.08 0.09 -0.10 -0.04 2.71 2.74 1nuuB1 ASP 81 HB3 0.14 -0.04 0.10 -0.04 2.70 2.86 1nuuB1 PRO 82 HA 0.05 0.12 0.54 -0.51 4.44 4.64 1nuuB1 PRO 82 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 1nuuB1 PRO 82 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 1nuuB1 PRO 82 HG2 0.07 0.05 -0.06 -0.04 2.03 2.05 1nuuB1 PRO 82 HG3 0.03 0.07 0.00 -0.04 2.03 2.10 1nuuB1 PRO 82 HD2 0.09 0.12 0.17 -0.04 3.68 4.03 1nuuB1 PRO 82 HD3 0.03 0.22 0.03 -0.04 3.65 3.89 1nuuB1 TRP 83 H 0.30 0.13 -0.36 -0.55 7.97 7.49 1nuuB1 TRP 83 HA -0.05 0.08 0.21 -0.75 4.62 4.11 1nuuB1 TRP 83 HB2 0.01 0.05 0.03 -0.04 3.23 3.27 1nuuB1 TRP 83 HB3 -0.04 -0.05 0.03 -0.04 3.23 3.12 1nuuB1 TRP 83 HD1 -0.09 0.02 -0.04 -0.04 7.22 7.06 1nuuB1 TRP 83 HE1 -0.19 0.02 -0.06 -0.04 10.20 9.93 1nuuB1 TRP 83 HE3 -0.22 -0.07 -0.10 -0.04 7.59 7.15 1nuuB1 TRP 83 HZ2 -0.22 0.01 -0.05 -0.04 7.44 7.13 1nuuB1 TRP 83 HZ3 -0.19 -0.06 -0.09 -0.04 7.13 6.75 1nuuB1 TRP 83 HH2 -0.19 -0.01 -0.09 -0.04 7.19 6.86 1nuuB1 GLU 84 H 0.34 0.14 -0.18 -0.55 8.60 8.36 1nuuB1 GLU 84 HA -0.60 0.03 0.33 -0.75 4.29 3.30 1nuuB1 GLU 84 HB2 0.29 -0.03 0.05 -0.04 2.09 2.35 1nuuB1 GLU 84 HB3 0.12 0.11 0.00 -0.04 1.99 2.17 1nuuB1 GLU 84 HG2 -0.05 -0.01 -0.29 -0.04 2.34 1.95 1nuuB1 GLU 84 HG3 -0.10 -0.05 0.01 -0.04 2.34 2.16 1nuuB1 SER 85 H -0.02 0.16 -0.19 -0.55 8.46 7.86 1nuuB1 SER 85 HA -0.04 -0.08 0.30 -0.75 4.49 3.91 1nuuB1 SER 85 HB2 0.00 -0.13 -0.02 -0.04 3.95 3.75 1nuuB1 SER 85 HB3 0.02 0.22 -0.10 -0.04 3.93 4.03 1nuuB1 GLU 86 H -0.19 0.49 -0.41 -0.55 8.60 7.95 1nuuB1 GLU 86 HA -0.11 0.06 0.64 -0.75 4.29 4.12 1nuuB1 GLU 86 HB2 -0.18 0.09 0.01 -0.04 2.09 1.96 1nuuB1 GLU 86 HB3 -0.12 -0.07 0.12 -0.04 1.99 1.87 1nuuB1 GLU 86 HG2 -0.05 -0.05 -0.07 -0.04 2.34 2.13 1nuuB1 GLU 86 HG3 -0.05 0.06 -0.11 -0.04 2.34 2.20 1nuuB1 GLN 87 H -0.35 0.36 -0.41 -0.55 8.47 7.53 1nuuB1 GLN 87 HA -0.36 0.08 0.71 -0.75 4.36 4.04 1nuuB1 GLN 87 HB2 -0.41 0.17 0.11 -0.04 2.15 1.98 1nuuB1 GLN 87 HB3 -0.36 -0.16 0.09 -0.04 2.02 1.55 1nuuB1 GLN 87 HG2 -1.37 0.11 0.01 -0.04 2.40 1.10 1nuuB1 GLN 87 HG3 -1.12 -0.09 -0.02 -0.04 2.39 1.12 1nuuB1 GLN 87 HE21 -0.72 -0.05 -0.13 -0.04 6.97 6.03 1nuuB1 GLN 87 HE22 -1.30 0.40 -0.20 -0.04 7.69 6.55 1nuuB1 ALA 88 H -0.15 0.10 0.15 -0.55 8.40 7.96 1nuuB1 ALA 88 HA -0.07 0.07 0.36 -0.75 4.34 3.95 1nuuB1 ALA 88 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 1nuuB1 GLN 89 H -0.10 0.08 -0.20 -0.55 8.47 7.71 1nuuB1 GLN 89 HA 0.03 0.18 0.91 -0.75 4.36 4.73 1nuuB1 GLN 89 HB2 -0.00 -0.06 -0.15 -0.04 2.15 1.90 1nuuB1 GLN 89 HB3 0.02 0.12 -0.06 -0.04 2.02 2.06 1nuuB1 GLN 89 HG2 0.12 -0.10 0.10 -0.04 2.40 2.48 1nuuB1 GLN 89 HG3 0.05 0.08 0.08 -0.04 2.39 2.56 1nuuB1 GLN 89 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1nuuB1 GLN 89 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1nuuB1 TRP 90 H 0.25 0.11 0.09 -0.55 7.97 7.87 1nuuB1 TRP 90 HA -0.04 0.02 0.42 -0.75 4.62 4.26 1nuuB1 TRP 90 HB2 0.07 -0.03 -0.01 -0.04 3.23 3.22 1nuuB1 TRP 90 HB3 0.03 0.03 0.01 -0.04 3.23 3.26 1nuuB1 TRP 90 HD1 -0.11 -0.05 0.08 -0.04 7.22 7.09 1nuuB1 TRP 90 HE1 -0.42 -0.02 -0.01 -0.04 10.20 9.71 1nuuB1 TRP 90 HE3 0.02 0.03 -0.18 -0.04 7.59 7.42 1nuuB1 TRP 90 HZ2 -0.23 -0.04 -0.02 -0.04 7.44 7.11 1nuuB1 TRP 90 HZ3 -0.02 0.04 -0.06 -0.04 7.13 7.05 1nuuB1 TRP 90 HH2 -0.14 0.04 0.01 -0.04 7.19 7.05 1nuuB1 MET 91 H -1.06 0.17 0.19 -0.55 8.47 7.22 1nuuB1 MET 91 HA -0.68 0.18 0.94 -0.75 4.52 4.20 1nuuB1 MET 91 HB2 -0.37 -0.04 0.04 -0.04 2.15 1.73 1nuuB1 MET 91 HB3 -0.30 -0.01 -0.02 -0.04 2.03 1.66 1nuuB1 MET 91 HG2 -0.25 0.12 -0.29 -0.04 2.63 2.16 1nuuB1 MET 91 HG3 -0.33 0.10 -0.08 -0.04 2.56 2.21 1nuuB1 MET 91 HE3 0.21 0.00 -0.20 -0.04 2.10 2.07 1nuuB1 GLU 92 H -0.70 0.16 0.13 -0.55 8.60 7.64 1nuuB1 GLU 92 HA -0.79 0.11 0.43 -0.75 4.29 3.29 1nuuB1 GLU 92 HB2 -0.19 -0.04 0.10 -0.04 2.09 1.92 1nuuB1 GLU 92 HB3 -0.02 -0.05 0.12 -0.04 1.99 2.00 1nuuB1 GLU 92 HG2 0.17 0.03 0.07 -0.04 2.34 2.57 1nuuB1 GLU 92 HG3 -0.30 0.06 0.06 -0.04 2.34 2.12 1nuuB1 THR 93 H -0.09 0.19 0.21 -0.55 8.28 8.04 1nuuB1 THR 93 HA -0.03 0.12 0.37 -0.75 4.39 4.09 1nuuB1 THR 93 HB 0.41 -0.01 0.14 -0.04 4.32 4.82 1nuuB1 THR 93 HG23 0.19 0.02 -0.05 -0.04 1.22 1.34 1nuuB1 VAL 94 H -0.03 0.07 -0.17 -0.55 8.24 7.56 1nuuB1 VAL 94 HA -0.05 0.13 0.32 -0.75 4.13 3.78 1nuuB1 VAL 94 HB -0.14 -0.01 0.09 -0.04 2.12 2.01 1nuuB1 VAL 94 HG13 -0.65 -0.01 -0.14 -0.04 0.97 0.13 1nuuB1 VAL 94 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 1nuuB1 LYS 95 H -0.14 0.29 -0.44 -0.55 8.42 7.57 1nuuB1 LYS 95 HA -0.02 0.10 0.49 -0.75 4.32 4.13 1nuuB1 LYS 95 HB2 -0.10 0.14 0.05 -0.04 1.87 1.91 1nuuB1 LYS 95 HB3 0.03 0.03 0.02 -0.04 1.79 1.82 1nuuB1 LYS 95 HG2 -0.03 0.06 -0.02 -0.04 1.46 1.43 1nuuB1 LYS 95 HG3 -0.13 -0.12 -0.02 -0.04 1.46 1.14 1nuuB1 LYS 95 HD2 -0.14 -0.10 0.06 -0.04 1.69 1.48 1nuuB1 LYS 95 HD3 -0.03 0.07 0.01 -0.04 1.68 1.69 1nuuB1 LYS 95 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1nuuB1 LYS 95 HE3 0.00 -0.07 0.01 -0.04 2.99 2.89 1nuuB1 VAL 96 H -0.01 0.30 -0.20 -0.55 8.24 7.78 1nuuB1 VAL 96 HA 0.26 0.04 0.41 -0.75 4.13 4.09 1nuuB1 VAL 96 HB 0.08 0.10 0.11 -0.04 2.12 2.37 1nuuB1 VAL 96 HG13 0.34 -0.01 -0.08 -0.04 0.97 1.19 1nuuB1 VAL 96 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 1nuuB1 LEU 97 H -0.09 0.44 -0.14 -0.55 8.37 8.04 1nuuB1 LEU 97 HA -0.18 0.04 0.35 -0.75 4.35 3.80 1nuuB1 LEU 97 HB2 -0.49 0.06 0.11 -0.04 1.64 1.28 1nuuB1 LEU 97 HB3 -1.60 0.08 -0.08 -0.04 1.64 -0.00 1nuuB1 LEU 97 HG -0.16 -0.05 -0.03 -0.04 1.64 1.37 1nuuB1 LEU 97 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.66 1nuuB1 LEU 97 HD23 -0.32 0.02 -0.11 -0.04 0.89 0.43 1nuuB1 ARG 98 H -0.09 0.42 -0.22 -0.55 8.46 8.02 1nuuB1 ARG 98 HA 0.22 0.07 0.37 -0.75 4.34 4.24 1nuuB1 ARG 98 HB2 0.03 0.06 0.17 -0.04 1.90 2.11 1nuuB1 ARG 98 HB3 0.07 -0.01 -0.00 -0.04 1.80 1.81 1nuuB1 ARG 98 HG2 0.21 0.01 0.02 -0.04 1.67 1.87 1nuuB1 ARG 98 HG3 0.12 0.19 0.09 -0.04 1.67 2.03 1nuuB1 ARG 98 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 1nuuB1 ARG 98 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 1nuuB1 HIS 99 H -0.05 0.55 -0.17 -0.55 8.41 8.20 1nuuB1 HIS 99 HA -0.37 0.01 0.36 -0.75 4.63 3.88 1nuuB1 HIS 99 HB2 -0.84 -0.01 0.10 -0.04 3.26 2.48 1nuuB1 HIS 99 HB3 -0.71 0.11 0.19 -0.04 3.20 2.75 1nuuB1 HIS 99 HD2 -1.80 -0.00 -0.14 -0.04 6.97 4.98 1nuuB1 HIS 99 HE1 -0.93 0.01 -0.05 -0.04 7.75 6.73 1nuuB1 HIS 100 H -0.12 0.56 -0.11 -0.55 8.41 8.20 1nuuB1 HIS 100 HA -0.35 -0.02 0.38 -0.75 4.63 3.88 1nuuB1 HIS 100 HB2 -0.08 0.09 0.05 -0.04 3.26 3.28 1nuuB1 HIS 100 HB3 -0.06 0.00 -0.05 -0.04 3.20 3.05 1nuuB1 HIS 100 HD2 -0.05 0.04 -0.05 -0.04 6.97 6.87 1nuuB1 HIS 100 HE1 0.25 -0.12 -0.04 -0.04 7.75 7.79 1nuuB1 HIS 101 H 0.04 0.48 -0.38 -0.55 8.41 8.01 1nuuB1 HIS 101 HA 0.04 0.05 0.42 -0.75 4.63 4.39 1nuuB1 HIS 101 HB2 0.25 0.02 0.07 -0.04 3.26 3.57 1nuuB1 HIS 101 HB3 0.12 0.06 0.19 -0.04 3.20 3.52 1nuuB1 HIS 101 HD2 0.07 -0.06 -0.08 -0.04 6.97 6.86 1nuuB1 HIS 101 HE1 0.06 0.10 -0.01 -0.04 7.75 7.86 1nuuB1 SER 102 H -0.09 0.61 -0.03 -0.55 8.46 8.41 1nuuB1 SER 102 HA -0.19 0.03 0.36 -0.75 4.49 3.94 1nuuB1 SER 102 HB2 -0.28 0.10 0.16 -0.04 3.95 3.89 1nuuB1 SER 102 HB3 -0.15 -0.03 0.01 -0.04 3.93 3.72 1nuuB1 LYS 103 H -0.37 0.43 -0.18 -0.55 8.42 7.75 1nuuB1 LYS 103 HA -0.20 -0.02 0.37 -0.75 4.32 3.71 1nuuB1 LYS 103 HB2 -0.24 0.13 0.07 -0.04 1.87 1.80 1nuuB1 LYS 103 HB3 -0.16 -0.03 -0.04 -0.04 1.79 1.51 1nuuB1 LYS 103 HG2 -0.38 -0.05 0.01 -0.04 1.46 1.00 1nuuB1 LYS 103 HG3 -0.86 0.18 0.02 -0.04 1.46 0.76 1nuuB1 LYS 103 HD2 -0.46 -0.08 -0.07 -0.04 1.69 1.04 1nuuB1 LYS 103 HD3 -0.46 -0.02 -0.07 -0.04 1.68 1.09 1nuuB1 LYS 103 HE2 -0.09 0.08 -0.06 -0.04 2.99 2.87 1nuuB1 LYS 103 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.80 1nuuB1 LEU 104 H -0.14 0.44 -0.32 -0.55 8.37 7.81 1nuuB1 LEU 104 HA -0.05 -0.04 0.35 -0.75 4.35 3.85 1nuuB1 LEU 104 HB2 -0.11 0.24 0.10 -0.04 1.64 1.83 1nuuB1 LEU 104 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.49 1nuuB1 LEU 104 HG 0.01 0.17 0.04 -0.04 1.64 1.82 1nuuB1 LEU 104 HD13 0.10 -0.03 -0.14 -0.04 0.93 0.82 1nuuB1 LEU 104 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.76 1nuuB1 LEU 105 H -0.20 0.33 -0.39 -0.55 8.37 7.56 1nuuB1 LEU 105 HA -0.10 0.04 0.74 -0.75 4.35 4.28 1nuuB1 LEU 105 HB2 -0.16 0.19 0.17 -0.04 1.64 1.79 1nuuB1 LEU 105 HB3 -0.10 -0.10 0.14 -0.04 1.64 1.53 1nuuB1 LEU 105 HG -0.50 0.17 -0.02 -0.04 1.64 1.25 1nuuB1 LEU 105 HD13 -0.15 -0.05 -0.02 -0.04 0.93 0.67 1nuuB1 LEU 105 HD23 -0.11 -0.01 0.10 -0.04 0.89 0.83 1nuuB1 ARG 106 H -0.12 0.28 -0.23 -0.55 8.46 7.84 1nuuB1 ARG 106 HA -0.08 -0.01 0.20 -0.75 4.34 3.69 1nuuB1 ARG 106 HB2 -0.05 0.27 0.08 -0.04 1.90 2.16 1nuuB1 ARG 106 HB3 -0.04 -0.14 0.08 -0.04 1.80 1.66 1nuuB1 ARG 106 HG2 -0.04 -0.15 -0.02 -0.04 1.67 1.42 1nuuB1 ARG 106 HG3 -0.06 0.44 -0.12 -0.04 1.67 1.89 1nuuB1 ARG 106 HD2 -0.04 0.16 -0.22 -0.04 3.22 3.08 1nuuB1 ARG 106 HD3 -0.03 -0.12 -0.05 -0.04 3.22 2.98 1nuuB1 VAL 127 HA 0.02 -0.02 0.24 -0.75 4.13 3.62 1nuuB1 VAL 127 HB 0.05 -0.06 0.03 -0.04 2.12 2.10 1nuuB1 VAL 127 HG13 0.01 0.06 -0.14 -0.04 0.97 0.86 1nuuB1 VAL 127 HG23 0.00 -0.02 0.21 -0.04 0.95 1.10 1nuuB1 PRO 128 HA 0.08 0.19 0.60 -0.51 4.44 4.80 1nuuB1 PRO 128 HB2 0.08 -0.06 -0.19 -0.04 2.28 2.06 1nuuB1 PRO 128 HB3 0.08 -0.08 -0.27 -0.04 2.02 1.70 1nuuB1 PRO 128 HG2 0.04 -0.02 -0.03 -0.04 2.03 1.98 1nuuB1 PRO 128 HG3 0.04 0.03 -0.03 -0.04 2.03 2.03 1nuuB1 PRO 128 HD2 0.03 0.08 0.08 -0.04 3.68 3.83 1nuuB1 PRO 128 HD3 0.02 0.13 0.13 -0.04 3.65 3.89 1nuuB1 GLU 129 H 0.12 0.84 0.37 -0.55 8.60 9.38 1nuuB1 GLU 129 HA 0.15 0.12 0.71 -0.75 4.29 4.53 1nuuB1 GLU 129 HB2 0.15 -0.04 0.10 -0.04 2.09 2.26 1nuuB1 GLU 129 HB3 0.14 0.03 -0.08 -0.04 1.99 2.04 1nuuB1 GLU 129 HG2 0.12 0.04 -0.01 -0.04 2.34 2.44 1nuuB1 GLU 129 HG3 0.14 0.05 0.03 -0.04 2.34 2.52 1nuuB1 LEU 130 H 0.22 0.22 0.15 -0.55 8.37 8.43 1nuuB1 LEU 130 HA 0.11 0.16 0.85 -0.75 4.35 4.72 1nuuB1 LEU 130 HB2 0.20 0.06 -0.05 -0.04 1.64 1.81 1nuuB1 LEU 130 HB3 0.29 -0.00 0.11 -0.04 1.64 2.00 1nuuB1 LEU 130 HG -0.02 -0.03 -0.27 -0.04 1.64 1.29 1nuuB1 LEU 130 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1nuuB1 LEU 130 HD23 -0.08 -0.04 -0.12 -0.04 0.89 0.61 1nuuB1 LYS 131 H 0.06 0.59 0.33 -0.55 8.42 8.85 1nuuB1 LYS 131 HA 0.11 0.18 0.90 -0.75 4.32 4.75 1nuuB1 LYS 131 HB2 -0.00 -0.06 -0.08 -0.04 1.87 1.69 1nuuB1 LYS 131 HB3 0.04 -0.03 -0.29 -0.04 1.79 1.47 1nuuB1 LYS 131 HG2 0.10 0.12 -0.36 -0.04 1.46 1.28 1nuuB1 LYS 131 HG3 0.05 -0.01 -0.64 -0.04 1.46 0.82 1nuuB1 LYS 131 HD2 -0.24 -0.08 -0.21 -0.04 1.69 1.12 1nuuB1 LYS 131 HD3 -0.03 -0.01 -0.22 -0.04 1.68 1.37 1nuuB1 LYS 131 HE2 -0.10 -0.01 -0.18 -0.04 2.99 2.66 1nuuB1 LYS 131 HE3 -0.19 0.01 -0.13 -0.04 2.99 2.63 1nuuB1 LEU 132 H 0.06 0.73 0.38 -0.55 8.37 9.00 1nuuB1 LEU 132 HA 0.00 0.13 0.80 -0.75 4.35 4.53 1nuuB1 LEU 132 HB2 0.03 -0.02 0.17 -0.04 1.64 1.78 1nuuB1 LEU 132 HB3 0.05 0.02 0.25 -0.04 1.64 1.92 1nuuB1 LEU 132 HG 0.05 0.03 -0.17 -0.04 1.64 1.51 1nuuB1 LEU 132 HD13 0.07 0.02 0.08 -0.04 0.93 1.07 1nuuB1 LEU 132 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.91 1nuuB1 LEU 133 H -0.02 0.86 0.43 -0.55 8.37 9.09 1nuuB1 LEU 133 HA -0.07 0.29 1.06 -0.75 4.35 4.88 1nuuB1 LEU 133 HB2 -0.15 0.01 -0.08 -0.04 1.64 1.38 1nuuB1 LEU 133 HB3 -0.23 -0.04 -0.14 -0.04 1.64 1.19 1nuuB1 LEU 133 HG -0.29 -0.09 -0.33 -0.04 1.64 0.89 1nuuB1 LEU 133 HD13 -0.13 0.05 -0.03 -0.04 0.93 0.78 1nuuB1 LEU 133 HD23 -1.03 -0.02 -0.22 -0.04 0.89 -0.42 1nuuB1 CYS 134 H -0.07 0.71 0.41 -0.55 8.50 9.01 1nuuB1 CYS 134 HA -0.04 0.07 0.63 -0.75 4.58 4.49 1nuuB1 CYS 134 HB2 -0.04 -0.14 0.21 -0.04 2.97 2.95 1nuuB1 CYS 134 HB3 -0.01 0.10 -0.17 -0.04 2.97 2.85 1nuuB1 GLY 135 H -0.05 0.09 0.22 -0.55 8.43 8.14 1nuuB1 GLY 135 HA2 -0.06 0.26 0.80 -0.51 4.01 4.50 1nuuB1 GLY 135 HA3 -0.06 -0.01 0.40 -0.51 4.01 3.83 1nuuB1 ALA 136 H -0.10 0.62 0.23 -0.55 8.40 8.60 1nuuB1 ALA 136 HA -0.08 0.08 0.30 -0.75 4.34 3.89 1nuuB1 ALA 136 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 1nuuB1 ASP 137 H -0.36 0.10 -0.27 -0.55 8.40 7.32 1nuuB1 ASP 137 HA -0.53 0.09 0.31 -0.75 4.63 3.74 1nuuB1 ASP 137 HB2 -0.11 0.06 0.00 -0.04 2.71 2.62 1nuuB1 ASP 137 HB3 -0.54 0.05 0.04 -0.04 2.70 2.20 1nuuB1 VAL 138 H -0.17 0.39 -0.37 -0.55 8.24 7.53 1nuuB1 VAL 138 HA -0.09 0.03 0.37 -0.75 4.13 3.68 1nuuB1 VAL 138 HB -0.20 0.19 0.06 -0.04 2.12 2.13 1nuuB1 VAL 138 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.59 1nuuB1 VAL 138 HG23 -0.01 -0.03 0.08 -0.04 0.95 0.96 1nuuB1 LEU 139 H -0.31 0.31 -0.22 -0.55 8.37 7.60 1nuuB1 LEU 139 HA -1.21 0.05 0.31 -0.75 4.35 2.75 1nuuB1 LEU 139 HB2 0.00 0.18 0.09 -0.04 1.64 1.87 1nuuB1 LEU 139 HB3 -0.07 -0.01 -0.11 -0.04 1.64 1.41 1nuuB1 LEU 139 HG -0.20 -0.01 -0.06 -0.04 1.64 1.33 1nuuB1 LEU 139 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1nuuB1 LEU 139 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.52 1nuuB1 LYS 140 H -0.33 0.28 -0.35 -0.55 8.42 7.47 1nuuB1 LYS 140 HA -0.77 0.07 0.49 -0.75 4.32 3.36 1nuuB1 LYS 140 HB2 -0.48 -0.08 0.05 -0.04 1.87 1.32 1nuuB1 LYS 140 HB3 -0.12 0.16 0.10 -0.04 1.79 1.88 1nuuB1 LYS 140 HG2 -0.11 0.00 -0.12 -0.04 1.46 1.19 1nuuB1 LYS 140 HG3 -0.37 -0.00 0.05 -0.04 1.46 1.10 1nuuB1 LYS 140 HD2 0.20 -0.04 -0.01 -0.04 1.69 1.80 1nuuB1 LYS 140 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 1nuuB1 LYS 140 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1nuuB1 LYS 140 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1nuuB1 THR 141 H -0.18 0.37 -0.22 -0.55 8.28 7.70 1nuuB1 THR 141 HA 0.08 0.04 0.37 -0.75 4.39 4.13 1nuuB1 THR 141 HB 0.37 -0.04 0.09 -0.04 4.32 4.70 1nuuB1 THR 141 HG23 0.09 0.03 0.02 -0.04 1.22 1.31 1nuuB1 PHE 142 H -0.24 0.34 -0.52 -0.55 8.34 7.36 1nuuB1 PHE 142 HA -0.37 -0.04 0.34 -0.75 4.62 3.80 1nuuB1 PHE 142 HB2 -0.22 0.30 0.08 -0.04 3.15 3.27 1nuuB1 PHE 142 HB3 -0.19 -0.07 -0.01 -0.04 3.06 2.76 1nuuB1 PHE 142 HD2 -1.00 -0.01 -0.08 -0.04 7.28 6.15 1nuuB1 PHE 142 HE2 -1.31 -0.01 -0.09 -0.04 7.38 5.93 1nuuB1 PHE 142 HZ -0.48 0.00 -0.11 -0.04 7.32 6.70 1nuuB1 GLN 143 H 0.02 0.41 -0.46 -0.55 8.47 7.89 1nuuB1 GLN 143 HA 0.07 0.07 0.49 -0.75 4.36 4.23 1nuuB1 GLN 143 HB2 -0.01 0.04 -0.00 -0.04 2.15 2.13 1nuuB1 GLN 143 HB3 0.01 -0.05 0.10 -0.04 2.02 2.05 1nuuB1 GLN 143 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 1nuuB1 GLN 143 HG3 -0.12 0.08 0.10 -0.04 2.39 2.41 1nuuB1 GLN 143 HE21 -0.04 -0.07 -0.03 -0.04 6.97 6.79 1nuuB1 GLN 143 HE22 -0.11 0.03 -0.02 -0.04 7.69 7.55 1nuuB1 THR 144 H 0.16 0.40 -0.35 -0.55 8.28 7.94 1nuuB1 THR 144 HA 0.07 0.09 0.47 -0.75 4.39 4.26 1nuuB1 THR 144 HB 0.18 0.02 0.14 -0.04 4.32 4.62 1nuuB1 THR 144 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 1nuuB1 PRO 145 HA 0.05 -0.02 0.44 -0.51 4.44 4.40 1nuuB1 PRO 145 HB2 0.03 -0.00 0.11 -0.04 2.28 2.37 1nuuB1 PRO 145 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1nuuB1 PRO 145 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1nuuB1 PRO 145 HG3 0.03 0.08 0.15 -0.04 2.03 2.25 1nuuB1 PRO 145 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 1nuuB1 PRO 145 HD3 0.04 0.22 0.30 -0.04 3.65 4.17 1nuuB1 ASN 146 H 0.05 0.11 0.19 -0.55 8.53 8.33 1nuuB1 ASN 146 HA 0.04 -0.04 0.29 -0.75 4.76 4.30 1nuuB1 ASN 146 HB2 0.01 0.21 -0.10 -0.04 2.88 2.96 1nuuB1 ASN 146 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 1nuuB1 ASN 146 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 1nuuB1 ASN 146 HD22 0.01 0.07 -0.15 -0.04 7.74 7.62 1nuuB1 LEU 147 H 0.12 0.60 -0.43 -0.55 8.37 8.11 1nuuB1 LEU 147 HA -0.03 0.08 0.57 -0.75 4.35 4.21 1nuuB1 LEU 147 HB2 0.12 0.03 -0.03 -0.04 1.64 1.72 1nuuB1 LEU 147 HB3 0.38 0.13 0.08 -0.04 1.64 2.19 1nuuB1 LEU 147 HG -0.31 -0.08 -0.14 -0.04 1.64 1.06 1nuuB1 LEU 147 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.82 1nuuB1 LEU 147 HD23 0.25 0.02 0.01 -0.04 0.89 1.13 1nuuB1 TRP 148 H 0.34 0.31 0.01 -0.55 7.97 8.08 1nuuB1 TRP 148 HA 0.11 0.11 0.88 -0.75 4.62 4.96 1nuuB1 TRP 148 HB2 -0.00 0.11 0.06 -0.04 3.23 3.36 1nuuB1 TRP 148 HB3 -0.06 -0.06 -0.05 -0.04 3.23 3.02 1nuuB1 TRP 148 HD1 0.19 0.20 -0.20 -0.04 7.22 7.37 1nuuB1 TRP 148 HE1 0.22 -0.03 -0.21 -0.04 10.20 10.14 1nuuB1 TRP 148 HE3 0.05 -0.05 -0.04 -0.04 7.59 7.51 1nuuB1 TRP 148 HZ2 0.21 -0.01 -0.04 -0.04 7.44 7.55 1nuuB1 TRP 148 HZ3 0.12 -0.09 -0.01 -0.04 7.13 7.11 1nuuB1 TRP 148 HH2 0.19 -0.00 -0.01 -0.04 7.19 7.33 1nuuB1 LYS 149 H 0.09 0.11 0.09 -0.55 8.42 8.16 1nuuB1 LYS 149 HA 0.00 0.14 0.50 -0.75 4.32 4.21 1nuuB1 LYS 149 HB2 -0.61 -0.07 0.16 -0.04 1.87 1.31 1nuuB1 LYS 149 HB3 -0.22 -0.06 0.06 -0.04 1.79 1.53 1nuuB1 LYS 149 HG2 -0.10 0.07 0.03 -0.04 1.46 1.42 1nuuB1 LYS 149 HG3 -0.10 0.06 0.01 -0.04 1.46 1.38 1nuuB1 LYS 149 HD2 -0.11 0.08 0.01 -0.04 1.69 1.63 1nuuB1 LYS 149 HD3 -0.61 -0.05 0.03 -0.04 1.68 1.01 1nuuB1 LYS 149 HE2 -0.28 -0.11 0.01 -0.04 2.99 2.57 1nuuB1 LYS 149 HE3 -0.10 0.06 0.02 -0.04 2.99 2.92 1nuuB1 ASP 150 H 0.01 0.23 0.21 -0.55 8.40 8.30 1nuuB1 ASP 150 HA 0.00 0.12 0.38 -0.75 4.63 4.37 1nuuB1 ASP 150 HB2 0.01 -0.02 0.16 -0.04 2.71 2.81 1nuuB1 ASP 150 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1nuuB1 ALA 151 H -0.01 0.09 -0.21 -0.55 8.40 7.73 1nuuB1 ALA 151 HA 0.04 0.13 0.36 -0.75 4.34 4.12 1nuuB1 ALA 151 HB3 0.04 0.03 0.03 -0.04 1.41 1.46 1nuuB1 HIS 152 H 0.09 0.18 -0.38 -0.55 8.41 7.75 1nuuB1 HIS 152 HA 0.06 0.08 0.51 -0.75 4.63 4.53 1nuuB1 HIS 152 HB2 0.15 0.15 0.15 -0.04 3.26 3.67 1nuuB1 HIS 152 HB3 0.19 -0.06 0.00 -0.04 3.20 3.29 1nuuB1 HIS 152 HD2 0.09 -0.03 0.07 -0.04 6.97 7.06 1nuuB1 HIS 152 HE1 0.03 0.08 -0.03 -0.04 7.75 7.79 1nuuB1 ILE 153 H 0.03 0.46 -0.09 -0.55 8.25 8.10 1nuuB1 ILE 153 HA -0.38 0.02 0.39 -0.75 4.18 3.45 1nuuB1 ILE 153 HB -0.14 0.10 0.09 -0.04 1.89 1.90 1nuuB1 ILE 153 HG12 -1.26 -0.03 -0.03 -0.04 1.49 0.13 1nuuB1 ILE 153 HG13 -0.17 -0.01 -0.11 -0.04 1.21 0.87 1nuuB1 ILE 153 HG23 -0.36 -0.00 -0.15 -0.04 0.93 0.38 1nuuB1 ILE 153 HD13 -0.16 0.01 -0.04 -0.04 0.88 0.65 1nuuB1 GLN 154 H -0.02 0.53 -0.23 -0.55 8.47 8.20 1nuuB1 GLN 154 HA -0.10 0.07 0.31 -0.75 4.36 3.88 1nuuB1 GLN 154 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 1nuuB1 GLN 154 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 1nuuB1 GLN 154 HG2 -0.08 -0.00 -0.21 -0.04 2.40 2.07 1nuuB1 GLN 154 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.35 1nuuB1 GLN 154 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.91 1nuuB1 GLN 154 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 1nuuB1 GLU 155 H 0.02 0.50 -0.11 -0.55 8.60 8.47 1nuuB1 GLU 155 HA -0.07 0.03 0.41 -0.75 4.29 3.90 1nuuB1 GLU 155 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 1nuuB1 GLU 155 HB3 0.07 -0.02 0.16 -0.04 1.99 2.16 1nuuB1 GLU 155 HG2 0.17 0.01 -0.16 -0.04 2.34 2.31 1nuuB1 GLU 155 HG3 -0.08 0.02 0.07 -0.04 2.34 2.30 1nuuB1 ILE 156 H 0.04 0.52 -0.25 -0.55 8.25 8.01 1nuuB1 ILE 156 HA 0.31 -0.02 0.37 -0.75 4.18 4.08 1nuuB1 ILE 156 HB -0.05 0.13 0.13 -0.04 1.89 2.06 1nuuB1 ILE 156 HG12 0.10 -0.06 -0.00 -0.04 1.49 1.49 1nuuB1 ILE 156 HG13 0.10 0.10 0.08 -0.04 1.21 1.45 1nuuB1 ILE 156 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.77 1nuuB1 ILE 156 HD13 0.07 -0.06 -0.09 -0.04 0.88 0.76 1nuuB1 VAL 157 H -0.07 0.41 -0.21 -0.55 8.24 7.82 1nuuB1 VAL 157 HA 0.03 0.12 0.50 -0.75 4.13 4.03 1nuuB1 VAL 157 HB 0.03 0.06 -0.02 -0.04 2.12 2.15 1nuuB1 VAL 157 HG13 0.05 -0.04 -0.12 -0.04 0.97 0.82 1nuuB1 VAL 157 HG23 -0.18 0.06 -0.12 -0.04 0.95 0.66 1nuuB1 GLU 158 H -0.19 0.34 -0.22 -0.55 8.60 7.98 1nuuB1 GLU 158 HA -0.19 0.18 0.82 -0.75 4.29 4.35 1nuuB1 GLU 158 HB2 -0.67 -0.06 0.00 -0.04 2.09 1.32 1nuuB1 GLU 158 HB3 -0.22 -0.05 0.07 -0.04 1.99 1.75 1nuuB1 GLU 158 HG2 -0.10 0.03 -0.22 -0.04 2.34 2.01 1nuuB1 GLU 158 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 1nuuB1 LYS 159 H -0.20 0.32 0.16 -0.55 8.42 8.15 1nuuB1 LYS 159 HA -0.29 0.09 0.60 -0.75 4.32 3.97 1nuuB1 LYS 159 HB2 -0.34 -0.13 0.12 -0.04 1.87 1.48 1nuuB1 LYS 159 HB3 -0.68 0.07 0.15 -0.04 1.79 1.28 1nuuB1 LYS 159 HG2 -1.68 0.04 -0.19 -0.04 1.46 -0.41 1nuuB1 LYS 159 HG3 -0.55 0.02 0.06 -0.04 1.46 0.96 1nuuB1 LYS 159 HD2 -0.28 -0.05 0.00 -0.04 1.69 1.32 1nuuB1 LYS 159 HD3 -0.49 -0.07 -0.04 -0.04 1.68 1.04 1nuuB1 LYS 159 HE2 -0.43 0.03 -0.04 -0.04 2.99 2.50 1nuuB1 LYS 159 HE3 -0.26 0.04 -0.01 -0.04 2.99 2.72 1nuuB1 PHE 160 H -0.10 0.19 -0.14 -0.55 8.34 7.73 1nuuB1 PHE 160 HA -0.04 0.18 0.91 -0.75 4.62 4.92 1nuuB1 PHE 160 HB2 -0.01 0.05 0.35 -0.04 3.15 3.49 1nuuB1 PHE 160 HB3 -0.00 0.17 0.28 -0.04 3.06 3.46 1nuuB1 PHE 160 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.19 1nuuB1 PHE 160 HE2 -0.21 -0.04 -0.10 -0.04 7.38 6.99 1nuuB1 PHE 160 HZ -0.08 -0.06 -0.15 -0.04 7.32 6.98 1nuuB1 GLY 161 H 0.23 0.12 0.42 -0.55 8.43 8.66 1nuuB1 GLY 161 HA2 0.11 0.19 0.59 -0.51 4.01 4.40 1nuuB1 GLY 161 HA3 0.14 0.04 0.35 -0.51 4.01 4.03 1nuuB1 LEU 162 H 0.12 0.84 0.39 -0.55 8.37 9.18 1nuuB1 LEU 162 HA 0.06 0.20 1.05 -0.75 4.35 4.91 1nuuB1 LEU 162 HB2 0.08 0.00 -0.23 -0.04 1.64 1.45 1nuuB1 LEU 162 HB3 0.06 0.02 0.13 -0.04 1.64 1.81 1nuuB1 LEU 162 HG 0.01 -0.06 -0.26 -0.04 1.64 1.29 1nuuB1 LEU 162 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 1nuuB1 LEU 162 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.82 1nuuB1 VAL 163 H 0.02 0.77 0.32 -0.55 8.24 8.80 1nuuB1 VAL 163 HA 0.08 0.21 1.04 -0.75 4.13 4.70 1nuuB1 VAL 163 HB -0.03 -0.06 0.13 -0.04 2.12 2.11 1nuuB1 VAL 163 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1nuuB1 VAL 163 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.68 1nuuB1 CYS 164 H -0.03 0.83 0.35 -0.55 8.50 9.10 1nuuB1 CYS 164 HA -0.07 0.35 1.05 -0.75 4.58 5.16 1nuuB1 CYS 164 HB2 -0.06 0.01 -0.17 -0.04 2.97 2.71 1nuuB1 CYS 164 HB3 -0.06 0.00 0.05 -0.04 2.97 2.92 1nuuB1 VAL 165 H -0.07 0.51 0.40 -0.55 8.24 8.53 1nuuB1 VAL 165 HA -0.07 0.39 0.99 -0.75 4.13 4.69 1nuuB1 VAL 165 HB -0.04 -0.12 0.14 -0.04 2.12 2.06 1nuuB1 VAL 165 HG13 -0.02 0.05 -0.05 -0.04 0.97 0.92 1nuuB1 VAL 165 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.82 1nuuB1 GLY 166 H -0.05 0.48 0.33 -0.55 8.43 8.64 1nuuB1 GLY 166 HA2 -0.04 -0.03 0.41 -0.51 4.01 3.84 1nuuB1 GLY 166 HA3 -0.03 0.01 0.42 -0.51 4.01 3.91 1nuuB1 ARG 167 H 0.02 0.27 0.27 -0.55 8.46 8.46 1nuuB1 ARG 167 HA 0.02 0.15 0.67 -0.75 4.34 4.43 1nuuB1 ARG 167 HB2 -0.02 -0.11 0.06 -0.04 1.90 1.79 1nuuB1 ARG 167 HB3 0.07 0.08 0.08 -0.04 1.80 1.99 1nuuB1 ARG 167 HG2 -0.01 0.21 0.11 -0.04 1.67 1.94 1nuuB1 ARG 167 HG3 -0.06 -0.04 -0.28 -0.04 1.67 1.26 1nuuB1 ARG 167 HD2 -0.05 -0.01 0.05 -0.04 3.22 3.18 1nuuB1 ARG 167 HD3 -0.14 -0.21 0.02 -0.04 3.22 2.85 1nuuB1 VAL 168 H 0.05 0.12 0.12 -0.55 8.24 7.98 1nuuB1 VAL 168 HA 0.02 0.05 0.45 -0.75 4.13 3.90 1nuuB1 VAL 168 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1nuuB1 VAL 168 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.88 1nuuB1 VAL 168 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 1nuuB1 SER 169 H -0.02 0.15 0.21 -0.55 8.46 8.25 1nuuB1 HIS 170 H 0.05 0.37 -0.04 -0.55 8.41 8.25 1nuuB1 HIS 170 HA 0.02 0.20 0.91 -0.75 4.63 5.00 1nuuB1 HIS 170 HB2 -0.00 0.06 0.04 -0.04 3.26 3.31 1nuuB1 HIS 170 HB3 0.05 -0.05 -0.16 -0.04 3.20 2.99 1nuuB1 HIS 170 HD2 0.02 0.10 -0.40 -0.04 6.97 6.64 1nuuB1 HIS 170 HE1 0.04 0.03 -0.04 -0.04 7.75 7.74 1nuuB1 ASP 171 H -0.51 0.21 -0.00 -0.55 8.40 7.55 1nuuB1 ASP 171 HA -0.19 0.25 0.90 -0.75 4.63 4.84 1nuuB1 ASP 171 HB2 -0.16 0.09 -0.08 -0.04 2.71 2.51 1nuuB1 ASP 171 HB3 -0.31 0.01 0.17 -0.04 2.70 2.53 1nuuB1 PRO 172 HA -0.17 0.06 0.34 -0.51 4.44 4.16 1nuuB1 PRO 172 HB2 -0.08 0.09 -0.05 -0.04 2.28 2.20 1nuuB1 PRO 172 HB3 -0.04 0.07 -0.01 -0.04 2.02 2.00 1nuuB1 PRO 172 HG2 -0.07 0.09 -0.03 -0.04 2.03 1.98 1nuuB1 PRO 172 HG3 -0.05 -0.04 -0.03 -0.04 2.03 1.87 1nuuB1 PRO 172 HD2 -0.12 0.13 0.14 -0.04 3.68 3.80 1nuuB1 PRO 172 HD3 -0.11 0.28 -0.30 -0.04 3.65 3.48 1nuuB1 LYS 173 H -0.12 0.13 -0.22 -0.55 8.42 7.66 1nuuB1 LYS 173 HA -0.04 0.12 0.34 -0.75 4.32 3.99 1nuuB1 LYS 173 HB2 -0.07 -0.04 0.03 -0.04 1.87 1.75 1nuuB1 LYS 173 HB3 -0.04 0.08 -0.01 -0.04 1.79 1.78 1nuuB1 LYS 173 HG2 -0.03 0.07 0.01 -0.04 1.46 1.47 1nuuB1 LYS 173 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.31 1nuuB1 LYS 173 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1nuuB1 LYS 173 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1nuuB1 LYS 173 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.98 1nuuB1 LYS 173 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1nuuB1 GLY 174 H -0.15 0.13 -0.27 -0.55 8.43 7.60 1nuuB1 GLY 174 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 1nuuB1 GLY 174 HA3 -0.06 0.04 0.26 -0.51 4.01 3.74 1nuuB1 TYR 175 H -0.18 0.35 -0.13 -0.55 8.29 7.77 1nuuB1 TYR 175 HA 0.01 0.05 0.32 -0.75 4.56 4.18 1nuuB1 TYR 175 HB2 -0.03 0.07 0.06 -0.04 3.06 3.12 1nuuB1 TYR 175 HB3 -0.03 0.04 -0.14 -0.04 2.98 2.82 1nuuB1 TYR 175 HD2 -0.03 0.02 -0.13 -0.04 7.15 6.97 1nuuB1 TYR 175 HE2 0.05 0.03 -0.12 -0.04 6.85 6.77 1nuuB1 ILE 176 H 0.08 0.57 -0.19 -0.55 8.25 8.16 1nuuB1 ILE 176 HA 0.08 -0.03 0.36 -0.75 4.18 3.83 1nuuB1 ILE 176 HB 0.02 0.09 0.12 -0.04 1.89 2.08 1nuuB1 ILE 176 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.40 1nuuB1 ILE 176 HG13 0.06 -0.06 -0.03 -0.04 1.21 1.14 1nuuB1 ILE 176 HG23 0.03 0.00 -0.28 -0.04 0.93 0.64 1nuuB1 ILE 176 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 1nuuB1 ALA 177 H 0.03 0.53 -0.04 -0.55 8.40 8.37 1nuuB1 ALA 177 HA 0.02 0.03 0.33 -0.75 4.34 3.96 1nuuB1 ALA 177 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1nuuB1 GLU 178 H 0.07 0.48 -0.41 -0.55 8.60 8.19 1nuuB1 GLU 178 HA 0.04 0.11 0.62 -0.75 4.29 4.30 1nuuB1 GLU 178 HB2 0.09 0.04 0.03 -0.04 2.09 2.21 1nuuB1 GLU 178 HB3 0.05 -0.08 0.11 -0.04 1.99 2.03 1nuuB1 GLU 178 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.24 1nuuB1 GLU 178 HG3 0.05 0.19 0.03 -0.04 2.34 2.57 1nuuB1 SER 179 H 0.06 0.46 -0.31 -0.55 8.46 8.13 1nuuB1 SER 179 HA 0.05 0.19 0.89 -0.75 4.49 4.86 1nuuB1 SER 179 HB2 0.08 0.11 0.09 -0.04 3.95 4.19 1nuuB1 SER 179 HB3 0.08 0.07 0.26 -0.04 3.93 4.30 1nuuB1 PRO 180 HA 0.02 0.13 0.36 -0.51 4.44 4.45 1nuuB1 PRO 180 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1nuuB1 PRO 180 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1nuuB1 PRO 180 HG2 0.03 -0.06 0.07 -0.04 2.03 2.03 1nuuB1 PRO 180 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1nuuB1 PRO 180 HD2 0.04 0.06 0.32 -0.04 3.68 4.05 1nuuB1 PRO 180 HD3 0.03 0.29 0.17 -0.04 3.65 4.10 1nuuB1 ILE 181 H 0.04 0.02 -0.37 -0.55 8.25 7.39 1nuuB1 ILE 181 HA 0.08 0.20 0.68 -0.75 4.18 4.39 1nuuB1 ILE 181 HB 0.03 -0.05 0.02 -0.04 1.89 1.85 1nuuB1 ILE 181 HG12 0.05 0.06 -0.07 -0.04 1.49 1.49 1nuuB1 ILE 181 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.05 1nuuB1 ILE 181 HG23 0.07 0.01 -0.26 -0.04 0.93 0.71 1nuuB1 ILE 181 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 1nuuB1 LEU 182 H 0.07 0.02 -0.08 -0.55 8.37 7.84 1nuuB1 LEU 182 HA 0.13 0.08 0.21 -0.75 4.35 4.02 1nuuB1 LEU 182 HB2 0.08 0.17 0.17 -0.04 1.64 2.02 1nuuB1 LEU 182 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.63 1nuuB1 LEU 182 HG 0.11 -0.09 0.01 -0.04 1.64 1.63 1nuuB1 LEU 182 HD13 0.18 0.02 -0.11 -0.04 0.93 0.99 1nuuB1 LEU 182 HD23 0.15 0.00 -0.10 -0.04 0.89 0.90 1nuuB1 ARG 183 H 0.04 0.61 -0.11 -0.55 8.46 8.45 1nuuB1 ARG 183 HA 0.02 -0.04 0.21 -0.75 4.34 3.78 1nuuB1 ARG 183 HB2 0.00 -0.09 0.04 -0.04 1.90 1.81 1nuuB1 ARG 183 HB3 0.02 0.20 0.03 -0.04 1.80 2.00 1nuuB1 ARG 183 HG2 0.01 0.20 -0.05 -0.04 1.67 1.79 1nuuB1 ARG 183 HG3 -0.01 -0.02 -0.26 -0.04 1.67 1.35 1nuuB1 ARG 183 HD2 -0.00 -0.09 -0.06 -0.04 3.22 3.03 1nuuB1 ARG 183 HD3 0.01 0.21 -0.00 -0.04 3.22 3.40 1nuuB1 MET 184 H -0.03 0.30 -0.65 -0.55 8.47 7.54 1nuuB1 MET 184 HA -0.13 0.08 0.60 -0.75 4.52 4.32 1nuuB1 MET 184 HB2 -0.27 0.15 0.07 -0.04 2.15 2.06 1nuuB1 MET 184 HB3 -0.39 -0.05 0.13 -0.04 2.03 1.68 1nuuB1 MET 184 HG2 -0.05 0.23 0.06 -0.04 2.63 2.83 1nuuB1 MET 184 HG3 -0.09 -0.07 0.04 -0.04 2.56 2.40 1nuuB1 MET 184 HE3 -0.05 -0.02 0.01 -0.04 2.10 2.00 1nuuB1 HIS 185 H 0.02 0.57 -0.33 -0.55 8.41 8.12 1nuuB1 HIS 185 HA 0.03 0.16 0.86 -0.75 4.63 4.92 1nuuB1 HIS 185 HB2 0.02 -0.01 -0.01 -0.04 3.26 3.23 1nuuB1 HIS 185 HB3 0.03 0.13 0.08 -0.04 3.20 3.39 1nuuB1 HIS 185 HD2 0.01 0.04 -0.01 -0.04 6.97 6.97 1nuuB1 HIS 185 HE1 0.00 -0.10 -0.06 -0.04 7.75 7.55 1nuuB1 GLN 186 H 0.03 0.27 -0.12 -0.55 8.47 8.09 1nuuB1 GLN 186 HA 0.01 0.03 0.32 -0.75 4.36 3.97 1nuuB1 GLN 186 HB2 0.02 0.02 0.06 -0.04 2.15 2.20 1nuuB1 GLN 186 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.04 1nuuB1 GLN 186 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 1nuuB1 GLN 186 HG3 0.01 0.15 0.07 -0.04 2.39 2.58 1nuuB1 GLN 186 HE21 0.00 -0.08 0.03 -0.04 6.97 6.88 1nuuB1 GLN 186 HE22 -0.00 0.50 0.18 -0.04 7.69 8.33 1nuuB1 HIS 187 H 0.14 0.09 -0.36 -0.55 8.41 7.73 1nuuB1 HIS 187 HA -0.01 0.06 0.44 -0.75 4.63 4.37 1nuuB1 HIS 187 HB2 0.02 -0.06 0.08 -0.04 3.26 3.26 1nuuB1 HIS 187 HB3 0.04 0.04 0.03 -0.04 3.20 3.27 1nuuB1 HIS 187 HD2 0.04 -0.05 0.03 -0.04 6.97 6.95 1nuuB1 HIS 187 HE1 0.13 0.03 -0.02 -0.04 7.75 7.85 1nuuB1 ASN 188 H 0.10 0.43 -0.23 -0.55 8.53 8.29 1nuuB1 ASN 188 HA 0.10 0.16 0.78 -0.75 4.76 5.05 1nuuB1 ASN 188 HB2 0.10 0.14 0.20 -0.04 2.88 3.28 1nuuB1 ASN 188 HB3 0.10 -0.11 0.30 -0.04 2.79 3.05 1nuuB1 ASN 188 HD21 0.10 -0.07 0.05 -0.04 7.03 7.06 1nuuB1 ASN 188 HD22 0.08 0.24 0.22 -0.04 7.74 8.23 1nuuB1 ILE 189 H -0.19 0.47 -0.30 -0.55 8.25 7.68 1nuuB1 ILE 189 HA -0.05 0.23 1.07 -0.75 4.18 4.68 1nuuB1 ILE 189 HB -0.05 0.01 0.09 -0.04 1.89 1.90 1nuuB1 ILE 189 HG12 0.04 -0.04 -0.09 -0.04 1.49 1.36 1nuuB1 ILE 189 HG13 0.03 0.17 -0.30 -0.04 1.21 1.07 1nuuB1 ILE 189 HG23 -0.02 -0.06 -0.19 -0.04 0.93 0.63 1nuuB1 ILE 189 HD13 0.06 -0.04 -0.15 -0.04 0.88 0.71 1nuuB1 HIS 190 H 0.04 0.67 0.36 -0.55 8.41 8.93 1nuuB1 HIS 190 HA 0.04 0.18 0.89 -0.75 4.63 4.99 1nuuB1 HIS 190 HB2 -0.01 -0.13 0.15 -0.04 3.26 3.24 1nuuB1 HIS 190 HB3 0.17 0.00 -0.04 -0.04 3.20 3.29 1nuuB1 HIS 190 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.87 1nuuB1 HIS 190 HE1 -0.04 0.06 -0.12 -0.04 7.75 7.60 1nuuB1 LEU 191 H -0.03 0.26 0.09 -0.55 8.37 8.14 1nuuB1 LEU 191 HA -0.11 0.16 0.93 -0.75 4.35 4.57 1nuuB1 LEU 191 HB2 -0.07 0.03 0.14 -0.04 1.64 1.71 1nuuB1 LEU 191 HB3 -0.09 -0.06 -0.04 -0.04 1.64 1.41 1nuuB1 LEU 191 HG -0.04 0.10 -0.17 -0.04 1.64 1.48 1nuuB1 LEU 191 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 1nuuB1 LEU 191 HD23 -0.05 0.00 -0.18 -0.04 0.89 0.62 1nuuB1 ALA 192 H -0.21 0.80 0.30 -0.55 8.40 8.75 1nuuB1 ALA 192 HA -0.58 0.15 0.83 -0.75 4.34 3.98 1nuuB1 ALA 192 HB3 -0.18 0.01 -0.04 -0.04 1.41 1.16 1nuuB1 LYS 193 H -0.08 0.22 0.13 -0.55 8.42 8.14 1nuuB1 LYS 193 HA -0.05 -0.03 0.71 -0.75 4.32 4.20 1nuuB1 LYS 193 HB2 -0.01 0.06 0.09 -0.04 1.87 1.96 1nuuB1 LYS 193 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.67 1nuuB1 LYS 193 HG2 -0.04 -0.06 -0.03 -0.04 1.46 1.29 1nuuB1 LYS 193 HG3 -0.04 0.06 -0.07 -0.04 1.46 1.37 1nuuB1 LYS 193 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1nuuB1 LYS 193 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1nuuB1 LYS 193 HE2 -0.03 -0.07 -0.02 -0.04 2.99 2.83 1nuuB1 LYS 193 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1nuuB1 GLU 194 H -0.02 0.10 0.14 -0.55 8.60 8.27 1nuuB1 GLU 194 HA 0.00 0.20 0.81 -0.75 4.29 4.55 1nuuB1 GLU 194 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 1nuuB1 GLU 194 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.11 1nuuB1 GLU 194 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 1nuuB1 GLU 194 HG3 0.01 0.30 -0.01 -0.04 2.34 2.60 1nuuB1 PRO 195 HA 0.00 0.07 0.40 -0.51 4.44 4.41 1nuuB1 PRO 195 HB2 0.01 0.02 0.02 -0.04 2.28 2.30 1nuuB1 PRO 195 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1nuuB1 PRO 195 HG2 0.02 -0.01 0.01 -0.04 2.03 2.00 1nuuB1 PRO 195 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 1nuuB1 PRO 195 HD2 0.01 0.08 0.29 -0.04 3.68 4.02 1nuuB1 PRO 195 HD3 0.01 0.28 -0.01 -0.04 3.65 3.89 1nuuB1 VAL 196 H 0.01 0.00 -0.48 -0.55 8.24 7.22 1nuuB1 VAL 196 HA 0.01 0.19 0.74 -0.75 4.13 4.31 1nuuB1 VAL 196 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 1nuuB1 VAL 196 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 1nuuB1 VAL 196 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1nuuB1 GLN 197 H 0.00 0.20 0.08 -0.55 8.47 8.21 1nuuB1 GLN 197 HA 0.00 0.14 0.83 -0.75 4.36 4.58 1nuuB1 GLN 197 HB2 -0.00 0.06 0.05 -0.04 2.15 2.22 1nuuB1 GLN 197 HB3 -0.00 0.02 0.22 -0.04 2.02 2.21 1nuuB1 GLN 197 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.33 1nuuB1 GLN 197 HG3 -0.00 -0.08 -0.10 -0.04 2.39 2.17 1nuuB1 GLN 197 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1nuuB1 GLN 197 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1nuuB1 ASN 198 H 0.00 0.25 -0.05 -0.55 8.53 8.19 1nuuB1 ASN 198 HA -0.00 0.23 0.89 -0.75 4.76 5.13 1nuuB1 ASN 198 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 1nuuB1 ASN 198 HB3 0.01 -0.05 0.07 -0.04 2.79 2.78 1nuuB1 ASN 198 HD21 0.02 0.02 -0.17 -0.04 7.03 6.86 1nuuB1 ASN 198 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 1nuuB1 GLU 199 H -0.01 0.28 -0.15 -0.55 8.60 8.17 1nuuB1 GLU 199 HA -0.01 0.18 0.87 -0.75 4.29 4.58 1nuuB1 GLU 199 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.02 1nuuB1 GLU 199 HB3 -0.02 0.05 0.21 -0.04 1.99 2.19 1nuuB1 GLU 199 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 1nuuB1 GLU 199 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 1nuuB1 ILE 200 H -0.02 0.26 -0.11 -0.55 8.25 7.83 1nuuB1 ILE 200 HA -0.02 0.20 0.93 -0.75 4.18 4.54 1nuuB1 ILE 200 HB 0.03 0.08 0.03 -0.04 1.89 2.00 1nuuB1 ILE 200 HG12 -0.05 -0.07 0.15 -0.04 1.49 1.47 1nuuB1 ILE 200 HG13 -0.02 0.01 -0.20 -0.04 1.21 0.96 1nuuB1 ILE 200 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 1nuuB1 ILE 200 HD13 -0.01 -0.05 0.08 -0.04 0.88 0.87 1nuuB1 SER 201 H 0.03 0.24 0.10 -0.55 8.46 8.28 1nuuB1 SER 201 HA 0.01 0.11 0.70 -0.75 4.49 4.56 1nuuB1 SER 201 HB2 0.03 0.12 0.07 -0.04 3.95 4.13 1nuuB1 SER 201 HB3 0.05 0.12 0.17 -0.04 3.93 4.23 1nuuB1 ALA 202 H 0.01 0.20 0.19 -0.55 8.40 8.25 1nuuB1 ALA 202 HA -0.01 0.12 0.43 -0.75 4.34 4.12 1nuuB1 ALA 202 HB3 0.04 0.05 -0.00 -0.04 1.41 1.46 1nuuB1 THR 203 H 0.02 0.02 -0.17 -0.55 8.28 7.60 1nuuB1 THR 203 HA -0.03 0.17 0.42 -0.75 4.39 4.19 1nuuB1 THR 203 HB 0.04 -0.07 0.04 -0.04 4.32 4.29 1nuuB1 THR 203 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 1nuuB1 TYR 204 H 0.12 -0.00 -0.30 -0.55 8.29 7.56 1nuuB1 TYR 204 HA -0.02 0.11 0.44 -0.75 4.56 4.33 1nuuB1 TYR 204 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.09 1nuuB1 TYR 204 HB3 -0.02 0.09 0.16 -0.04 2.98 3.16 1nuuB1 TYR 204 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 1nuuB1 TYR 204 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.80 1nuuB1 ILE 205 H 0.00 0.39 -0.15 -0.55 8.25 7.94 1nuuB1 ILE 205 HA -0.25 0.03 0.38 -0.75 4.18 3.58 1nuuB1 ILE 205 HB -0.12 0.16 0.16 -0.04 1.89 2.05 1nuuB1 ILE 205 HG12 0.04 0.17 -0.03 -0.04 1.49 1.63 1nuuB1 ILE 205 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.02 1nuuB1 ILE 205 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.63 1nuuB1 ILE 205 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1nuuB1 ARG 206 H -0.21 0.53 -0.13 -0.55 8.46 8.10 1nuuB1 ARG 206 HA -0.36 0.03 0.42 -0.75 4.34 3.68 1nuuB1 ARG 206 HB2 -0.15 0.05 0.18 -0.04 1.90 1.94 1nuuB1 ARG 206 HB3 -0.16 -0.00 0.05 -0.04 1.80 1.65 1nuuB1 ARG 206 HG2 -1.08 -0.07 0.07 -0.04 1.67 0.55 1nuuB1 ARG 206 HG3 -0.32 0.19 0.18 -0.04 1.67 1.68 1nuuB1 ARG 206 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.15 1nuuB1 ARG 206 HD3 -0.13 0.16 0.08 -0.04 3.22 3.29 1nuuB1 ARG 207 H -0.17 0.44 -0.17 -0.55 8.46 8.01 1nuuB1 ARG 207 HA -0.07 0.06 0.42 -0.75 4.34 3.99 1nuuB1 ARG 207 HB2 -0.05 -0.00 0.11 -0.04 1.90 1.92 1nuuB1 ARG 207 HB3 -0.14 0.03 0.16 -0.04 1.80 1.81 1nuuB1 ARG 207 HG2 -0.05 0.01 -0.19 -0.04 1.67 1.40 1nuuB1 ARG 207 HG3 -0.03 0.00 0.02 -0.04 1.67 1.63 1nuuB1 ARG 207 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 1nuuB1 ARG 207 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1nuuB1 ALA 208 H -0.44 0.66 -0.08 -0.55 8.40 7.99 1nuuB1 ALA 208 HA -0.18 -0.01 0.38 -0.75 4.34 3.77 1nuuB1 ALA 208 HB3 -0.49 0.01 0.02 -0.04 1.41 0.91 1nuuB1 LEU 209 H -0.16 0.57 -0.13 -0.55 8.37 8.10 1nuuB1 LEU 209 HA -0.04 0.03 0.38 -0.75 4.35 3.97 1nuuB1 LEU 209 HB2 -0.06 0.11 0.20 -0.04 1.64 1.85 1nuuB1 LEU 209 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 1nuuB1 LEU 209 HG -0.08 0.01 0.03 -0.04 1.64 1.56 1nuuB1 LEU 209 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.71 1nuuB1 LEU 209 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1nuuB1 GLY 210 H -0.04 0.49 -0.15 -0.55 8.43 8.18 1nuuB1 GLY 210 HA2 0.01 0.09 0.52 -0.51 4.01 4.13 1nuuB1 GLY 210 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 1nuuB1 GLN 211 H -0.04 0.36 -0.45 -0.55 8.47 7.79 1nuuB1 GLN 211 HA -0.01 0.09 0.73 -0.75 4.36 4.41 1nuuB1 GLN 211 HB2 -0.03 0.03 0.12 -0.04 2.15 2.23 1nuuB1 GLN 211 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.03 1nuuB1 GLN 211 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.30 1nuuB1 GLN 211 HG3 -0.03 0.20 -0.00 -0.04 2.39 2.51 1nuuB1 GLN 211 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.84 1nuuB1 GLN 211 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.63 1nuuB1 GLY 212 H -0.02 0.54 -0.31 -0.55 8.43 8.09 1nuuB1 GLY 212 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 1nuuB1 GLY 212 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.93 1nuuB1 GLN 213 H -0.03 0.55 -0.11 -0.55 8.47 8.33 1nuuB1 GLN 213 HA 0.00 0.11 0.75 -0.75 4.36 4.46 1nuuB1 GLN 213 HB2 -0.04 -0.03 -0.02 -0.04 2.15 2.02 1nuuB1 GLN 213 HB3 0.01 -0.05 0.04 -0.04 2.02 1.98 1nuuB1 GLN 213 HG2 0.01 0.01 -0.09 -0.04 2.40 2.29 1nuuB1 GLN 213 HG3 -0.01 0.10 -0.17 -0.04 2.39 2.27 1nuuB1 GLN 213 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 1nuuB1 GLN 213 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 1nuuB1 SER 214 H 0.01 0.10 0.13 -0.55 8.46 8.16 1nuuB1 SER 214 HA -0.01 0.08 0.48 -0.75 4.49 4.28 1nuuB1 SER 214 HB2 0.01 0.07 0.12 -0.04 3.95 4.10 1nuuB1 SER 214 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1nuuB1 VAL 215 H -0.03 0.11 0.17 -0.55 8.24 7.94 1nuuB1 VAL 215 HA 0.04 0.24 0.71 -0.75 4.13 4.36 1nuuB1 VAL 215 HB -0.01 -0.12 0.13 -0.04 2.12 2.08 1nuuB1 VAL 215 HG13 -0.09 0.06 -0.10 -0.04 0.97 0.80 1nuuB1 VAL 215 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1nuuB1 LYS 216 H -0.05 0.04 0.07 -0.55 8.42 7.92 1nuuB1 LYS 216 HA -0.20 0.05 0.47 -0.75 4.32 3.88 1nuuB1 LYS 216 HB2 -0.19 0.01 0.14 -0.04 1.87 1.78 1nuuB1 LYS 216 HB3 -0.30 0.06 0.03 -0.04 1.79 1.54 1nuuB1 LYS 216 HG2 -1.71 0.02 -0.02 -0.04 1.46 -0.29 1nuuB1 LYS 216 HG3 -0.45 -0.04 0.10 -0.04 1.46 1.03 1nuuB1 LYS 216 HD2 -0.19 0.02 0.03 -0.04 1.69 1.50 1nuuB1 LYS 216 HD3 -0.30 0.03 -0.01 -0.04 1.68 1.36 1nuuB1 LYS 216 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1nuuB1 LYS 216 HE3 -0.29 -0.00 0.01 -0.04 2.99 2.67 1nuuB1 TYR 217 H -0.31 0.15 0.19 -0.55 8.29 7.78 1nuuB1 TYR 217 HA 0.02 -0.00 0.30 -0.75 4.56 4.12 1nuuB1 TYR 217 HB2 0.02 0.21 0.14 -0.04 3.06 3.39 1nuuB1 TYR 217 HB3 0.02 -0.01 0.14 -0.04 2.98 3.09 1nuuB1 TYR 217 HD2 0.02 0.07 -0.10 -0.04 7.15 7.09 1nuuB1 TYR 217 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1nuuB1 LEU 218 H 0.03 0.37 -0.35 -0.55 8.37 7.87 1nuuB1 LEU 218 HA 0.06 0.15 0.84 -0.75 4.35 4.64 1nuuB1 LEU 218 HB2 0.05 0.19 0.07 -0.04 1.64 1.91 1nuuB1 LEU 218 HB3 0.06 -0.15 0.03 -0.04 1.64 1.54 1nuuB1 LEU 218 HG 0.10 0.14 -0.26 -0.04 1.64 1.57 1nuuB1 LEU 218 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.01 1nuuB1 LEU 218 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1nuuB1 ILE 219 H 0.00 0.27 0.19 -0.55 8.25 8.16 1nuuB1 ILE 219 HA 0.03 -0.01 0.74 -0.75 4.18 4.19 1nuuB1 ILE 219 HB 0.03 0.16 0.12 -0.04 1.89 2.16 1nuuB1 ILE 219 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.41 1nuuB1 ILE 219 HG13 0.00 0.04 -0.36 -0.04 1.21 0.85 1nuuB1 ILE 219 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 1nuuB1 ILE 219 HD13 0.02 0.01 -0.15 -0.04 0.88 0.73 1nuuB1 PRO 220 HA 0.01 0.07 0.46 -0.51 4.44 4.47 1nuuB1 PRO 220 HB2 0.00 -0.11 0.03 -0.04 2.28 2.17 1nuuB1 PRO 220 HB3 0.00 0.13 0.11 -0.04 2.02 2.23 1nuuB1 PRO 220 HG2 0.00 0.10 0.03 -0.04 2.03 2.12 1nuuB1 PRO 220 HG3 0.01 0.09 0.00 -0.04 2.03 2.10 1nuuB1 PRO 220 HD2 0.03 0.16 0.07 -0.04 3.68 3.89 1nuuB1 PRO 220 HD3 0.03 0.04 0.01 -0.04 3.65 3.69 1nuuB1 ASP 221 H -0.01 0.21 0.21 -0.55 8.40 8.27 1nuuB1 ASP 221 HA -0.05 0.07 0.44 -0.75 4.63 4.34 1nuuB1 ASP 221 HB2 -0.00 0.00 0.16 -0.04 2.71 2.83 1nuuB1 ASP 221 HB3 -0.01 0.07 0.00 -0.04 2.70 2.72 1nuuB1 ALA 222 H 0.01 0.13 -0.17 -0.55 8.40 7.83 1nuuB1 ALA 222 HA 0.04 0.10 0.38 -0.75 4.34 4.10 1nuuB1 ALA 222 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1nuuB1 VAL 223 H 0.02 0.17 -0.45 -0.55 8.24 7.44 1nuuB1 VAL 223 HA 0.06 0.08 0.49 -0.75 4.13 4.01 1nuuB1 VAL 223 HB 0.03 0.14 0.02 -0.04 2.12 2.27 1nuuB1 VAL 223 HG13 0.07 0.01 -0.10 -0.04 0.97 0.90 1nuuB1 VAL 223 HG23 -0.00 -0.00 -0.01 -0.04 0.95 0.90 1nuuB1 ILE 224 H 0.03 0.41 -0.13 -0.55 8.25 8.01 1nuuB1 ILE 224 HA 0.05 0.05 0.37 -0.75 4.18 3.89 1nuuB1 ILE 224 HB -0.01 0.14 0.16 -0.04 1.89 2.14 1nuuB1 ILE 224 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 1nuuB1 ILE 224 HG13 -0.00 0.07 -0.12 -0.04 1.21 1.12 1nuuB1 ILE 224 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 1nuuB1 ILE 224 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 1nuuB1 THR 225 H 0.04 0.49 -0.18 -0.55 8.28 8.09 1nuuB1 THR 225 HA 0.02 0.03 0.39 -0.75 4.39 4.07 1nuuB1 THR 225 HB 0.06 0.10 0.13 -0.04 4.32 4.57 1nuuB1 THR 225 HG23 0.02 -0.00 -0.07 -0.04 1.22 1.12 1nuuB1 TYR 226 H 0.19 0.46 -0.19 -0.55 8.29 8.20 1nuuB1 TYR 226 HA 0.14 0.02 0.37 -0.75 4.56 4.34 1nuuB1 TYR 226 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 1nuuB1 TYR 226 HB3 0.03 0.07 0.14 -0.04 2.98 3.18 1nuuB1 TYR 226 HD2 0.01 0.02 -0.16 -0.04 7.15 6.97 1nuuB1 TYR 226 HE2 -0.21 -0.02 -0.04 -0.04 6.85 6.54 1nuuB1 ILE 227 H 0.18 0.59 -0.22 -0.55 8.25 8.26 1nuuB1 ILE 227 HA 0.06 -0.07 0.32 -0.75 4.18 3.74 1nuuB1 ILE 227 HB 0.10 0.12 0.16 -0.04 1.89 2.23 1nuuB1 ILE 227 HG12 0.24 -0.08 -0.05 -0.04 1.49 1.56 1nuuB1 ILE 227 HG13 0.21 0.07 0.02 -0.04 1.21 1.47 1nuuB1 ILE 227 HG23 0.13 -0.01 -0.20 -0.04 0.93 0.81 1nuuB1 ILE 227 HD13 0.20 -0.04 -0.14 -0.04 0.88 0.86 1nuuB1 LYS 228 H 0.02 0.51 -0.18 -0.55 8.42 8.22 1nuuB1 LYS 228 HA -0.02 0.05 0.38 -0.75 4.32 3.97 1nuuB1 LYS 228 HB2 -0.01 0.00 0.10 -0.04 1.87 1.92 1nuuB1 LYS 228 HB3 -0.02 0.05 0.18 -0.04 1.79 1.95 1nuuB1 LYS 228 HG2 -0.04 0.01 -0.17 -0.04 1.46 1.21 1nuuB1 LYS 228 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 1nuuB1 LYS 228 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 1nuuB1 LYS 228 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1nuuB1 LYS 228 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.89 1nuuB1 LYS 228 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1nuuB1 ASP 229 H -0.08 0.68 0.02 -0.55 8.40 8.47 1nuuB1 ASP 229 HA -0.17 -0.02 0.35 -0.75 4.63 4.04 1nuuB1 ASP 229 HB2 -0.27 0.05 0.15 -0.04 2.71 2.61 1nuuB1 ASP 229 HB3 -0.45 -0.05 0.01 -0.04 2.70 2.16 1nuuB1 HIS 230 H -0.18 0.51 -0.32 -0.55 8.41 7.88 1nuuB1 HIS 230 HA -0.18 0.16 0.81 -0.75 4.63 4.67 1nuuB1 HIS 230 HB2 -0.53 0.04 0.05 -0.04 3.26 2.78 1nuuB1 HIS 230 HB3 -0.40 -0.09 0.14 -0.04 3.20 2.81 1nuuB1 HIS 230 HD2 -1.25 0.22 0.10 -0.04 6.97 5.99 1nuuB1 HIS 230 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1nuuB1 GLY 231 H -0.10 0.52 -0.29 -0.55 8.43 8.01 1nuuB1 GLY 231 HA2 -0.06 0.06 0.31 -0.51 4.01 3.80 1nuuB1 GLY 231 HA3 -0.07 -0.05 0.35 -0.51 4.01 3.74 1nuuB1 LEU 232 H -0.13 0.38 -0.14 -0.55 8.37 7.94 1nuuB1 LEU 232 HA -0.27 0.07 0.58 -0.75 4.35 3.98 1nuuB1 LEU 232 HB2 -0.28 -0.02 0.02 -0.04 1.64 1.32 1nuuB1 LEU 232 HB3 -0.90 -0.09 0.02 -0.04 1.64 0.62 1nuuB1 LEU 232 HG -0.31 0.07 -0.09 -0.04 1.64 1.27 1nuuB1 LEU 232 HD13 -0.31 -0.04 -0.07 -0.04 0.93 0.47 1nuuB1 LEU 232 HD23 -0.55 0.01 -0.08 -0.04 0.89 0.23 1nuuB1 TYR 233 H -0.35 0.08 0.13 -0.55 8.29 7.60 1nuuB1 TYR 233 HA -0.01 0.02 0.29 -0.75 4.56 4.10 1nuuB1 TYR 233 HB2 -0.02 0.19 -0.09 -0.04 3.06 3.10 1nuuB1 TYR 233 HB3 -0.02 0.04 0.19 -0.04 2.98 3.14 1nuuB1 TYR 233 HD2 -0.00 0.07 -0.10 -0.04 7.15 7.08 1nuuB1 TYR 233 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.71 1nuuB1 THR 234 H -0.00 0.08 -0.29 -0.55 8.28 7.51 1nuuB1 THR 234 HA 0.02 0.28 0.64 -0.75 4.39 4.58 1nuuB1 THR 234 HB -0.00 -0.00 0.02 -0.04 4.32 4.29 1nuuB1 THR 234 HG23 -0.01 0.03 -0.31 -0.04 1.22 0.89