============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 5 1.000 95.646 10.930 -38.749 -99.200 -91.000 HIS 6 0.900 95.907 7.551 -42.148 -99.200 -91.000 HIS 45 0.900 86.323 6.082 -40.505 -99.200 -91.000 PHE 48 1.000 92.964 3.113 -45.646 -99.200 -91.000 TRP 51 1.040 81.847 -5.200 -43.567 -99.200 -91.000 TRP6 51 1.020 79.709 -6.179 -43.306 -99.200 -91.000 PHE 87 1.000 98.666 -7.675 -42.023 -99.200 -91.000 HIS 99 0.900 102.138 -20.409 -68.837 -99.200 -91.000 HIS 120 0.900 108.779 5.574 -48.644 -99.200 -91.000 PHE 121 1.000 107.121 -0.251 -44.826 -99.200 -91.000 PHE 126 1.000 113.990 -8.006 -46.860 -99.200 -91.000 PHE 132 1.000 107.232 -23.414 -47.070 -99.200 -91.000 HIS 150 0.900 98.792 -21.030 -64.398 -99.200 -91.000 PHE 160 1.000 94.853 -0.801 -65.102 -99.200 -91.000 TYR 161 0.840 95.645 3.416 -67.459 -99.200 -91.000 TYR 167 0.840 103.386 1.513 -75.425 -99.200 -91.000 TYR 170 0.840 96.149 13.793 -72.576 -99.200 -91.000 HIS 177 0.900 113.381 1.865 -65.271 -99.200 -91.000 PHE 178 1.000 108.393 1.202 -65.476 -99.200 -91.000 TRP 185 1.040 108.628 -6.599 -66.002 -99.200 -91.000 TRP6 185 1.020 110.709 -6.458 -64.882 -99.200 -91.000 TYR 193 0.840 102.900 -5.758 -65.898 -99.200 -91.000 HIS 230 0.900 87.367 -20.945 -58.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kvvB1 LYS 3 HA -0.01 -0.03 0.14 -0.75 4.32 3.67 3kvvB1 LYS 3 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 3kvvB1 LYS 3 HB3 -0.03 0.00 -0.08 -0.04 1.79 1.64 3kvvB1 LYS 3 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.41 3kvvB1 LYS 3 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 3kvvB1 LYS 3 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3kvvB1 LYS 3 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.56 3kvvB1 LYS 3 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3kvvB1 LYS 3 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.93 3kvvB1 SER 4 H -0.01 0.34 0.03 -0.55 8.46 8.27 3kvvB1 SER 4 HA -0.01 -0.00 0.00 -0.75 4.49 3.72 3kvvB1 SER 4 HB2 -0.07 0.17 -0.08 -0.04 3.95 3.93 3kvvB1 SER 4 HB3 -0.06 0.04 -0.09 -0.04 3.93 3.77 3kvvB1 ASP 5 H -0.00 0.63 0.26 -0.55 8.40 8.74 3kvvB1 ASP 5 HA 0.01 0.15 0.77 -0.75 4.63 4.80 3kvvB1 ASP 5 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 3kvvB1 ASP 5 HB3 0.01 0.06 0.14 -0.04 2.70 2.86 3kvvB1 VAL 6 H -0.00 0.09 -0.10 -0.55 8.24 7.68 3kvvB1 VAL 6 HA 0.05 0.28 0.92 -0.75 4.13 4.63 3kvvB1 VAL 6 HB 0.04 -0.14 0.07 -0.04 2.12 2.06 3kvvB1 VAL 6 HG13 0.03 0.06 -0.18 -0.04 0.97 0.84 3kvvB1 VAL 6 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 3kvvB1 PHE 7 H 0.16 0.16 0.12 -0.55 8.34 8.22 3kvvB1 PHE 7 HA -0.13 0.19 0.20 -0.75 4.62 4.13 3kvvB1 PHE 7 HB2 -0.10 0.04 0.07 -0.04 3.15 3.13 3kvvB1 PHE 7 HB3 -0.20 -0.04 0.08 -0.04 3.06 2.86 3kvvB1 PHE 7 HD2 -0.64 -0.00 -0.06 -0.04 7.28 6.53 3kvvB1 PHE 7 HE2 -0.12 -0.01 -0.02 -0.04 7.38 7.19 3kvvB1 PHE 7 HZ -0.08 -0.01 -0.01 -0.04 7.32 7.18 3kvvB1 HIS 8 H 0.07 -0.04 -0.07 -0.55 8.41 7.82 3kvvB1 HIS 8 HA -0.24 0.29 0.86 -0.75 4.63 4.79 3kvvB1 HIS 8 HB2 -0.19 -0.01 -0.01 -0.04 3.26 3.00 3kvvB1 HIS 8 HB3 0.08 0.02 -0.07 -0.04 3.20 3.19 3kvvB1 HIS 8 HD2 0.13 -0.00 -0.05 -0.04 6.97 7.01 3kvvB1 HIS 8 HE1 0.27 0.03 -0.04 -0.04 7.75 7.96 3kvvB1 LEU 9 H -0.03 -0.05 -0.08 -0.55 8.37 7.67 3kvvB1 LEU 9 HA 0.09 0.17 0.17 -0.75 4.35 4.03 3kvvB1 LEU 9 HB2 -0.01 -0.06 -0.09 -0.04 1.64 1.44 3kvvB1 LEU 9 HB3 0.02 0.08 -0.09 -0.04 1.64 1.61 3kvvB1 LEU 9 HG -0.17 -0.12 -0.06 -0.04 1.64 1.25 3kvvB1 LEU 9 HD13 -0.04 0.05 -0.14 -0.04 0.93 0.75 3kvvB1 LEU 9 HD23 -0.52 0.00 -0.16 -0.04 0.89 0.18 3kvvB1 GLY 10 H -0.08 0.05 -0.34 -0.55 8.43 7.51 3kvvB1 GLY 10 HA2 -0.12 0.07 0.21 -0.51 4.01 3.66 3kvvB1 GLY 10 HA3 -0.06 0.10 0.34 -0.51 4.01 3.87 3kvvB1 LEU 11 H -0.00 -0.01 -0.04 -0.55 8.37 7.77 3kvvB1 LEU 11 HA 0.02 0.28 0.84 -0.75 4.35 4.74 3kvvB1 LEU 11 HB2 0.02 -0.10 -0.17 -0.04 1.64 1.34 3kvvB1 LEU 11 HB3 0.01 0.10 -0.12 -0.04 1.64 1.60 3kvvB1 LEU 11 HG 0.06 0.09 -0.63 -0.04 1.64 1.11 3kvvB1 LEU 11 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 3kvvB1 LEU 11 HD23 0.03 0.05 -0.17 -0.04 0.89 0.75 3kvvB1 THR 12 H 0.00 0.26 0.13 -0.55 8.28 8.12 3kvvB1 THR 12 HA 0.00 0.09 0.93 -0.75 4.39 4.66 3kvvB1 THR 12 HB -0.00 0.01 0.09 -0.04 4.32 4.38 3kvvB1 THR 12 HG23 -0.00 0.04 -0.24 -0.04 1.22 0.97 3kvvB1 LYS 13 H 0.00 0.19 0.13 -0.55 8.42 8.18 3kvvB1 LYS 13 HA 0.00 0.18 0.40 -0.75 4.32 4.15 3kvvB1 LYS 13 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 3kvvB1 LYS 13 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 3kvvB1 LYS 13 HG2 0.00 -0.08 -0.11 -0.04 1.46 1.23 3kvvB1 LYS 13 HG3 0.00 0.29 0.11 -0.04 1.46 1.82 3kvvB1 LYS 13 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 3kvvB1 LYS 13 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 3kvvB1 LYS 13 HE2 0.00 0.28 -0.36 -0.04 2.99 2.87 3kvvB1 LYS 13 HE3 0.01 0.03 -0.15 -0.04 2.99 2.84 3kvvB1 ASN 14 H -0.00 0.06 -0.14 -0.55 8.53 7.91 3kvvB1 ASN 14 HA -0.00 0.10 0.45 -0.75 4.76 4.55 3kvvB1 ASN 14 HB2 -0.00 -0.03 0.03 -0.04 2.88 2.83 3kvvB1 ASN 14 HB3 -0.01 0.06 0.01 -0.04 2.79 2.81 3kvvB1 ASN 14 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 3kvvB1 ASN 14 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 3kvvB1 ASP 15 H -0.01 0.14 -0.40 -0.55 8.40 7.59 3kvvB1 ASP 15 HA -0.01 0.05 0.38 -0.75 4.63 4.29 3kvvB1 ASP 15 HB2 -0.00 0.24 0.12 -0.04 2.71 3.02 3kvvB1 ASP 15 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 3kvvB1 LEU 16 H -0.00 0.42 -0.33 -0.55 8.37 7.90 3kvvB1 LEU 16 HA -0.00 0.08 0.42 -0.75 4.35 4.10 3kvvB1 LEU 16 HB2 -0.01 0.10 0.08 -0.04 1.64 1.78 3kvvB1 LEU 16 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 3kvvB1 LEU 16 HG 0.00 0.07 0.05 -0.04 1.64 1.72 3kvvB1 LEU 16 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.77 3kvvB1 LEU 16 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.65 3kvvB1 GLN 17 H -0.01 0.35 -0.30 -0.55 8.47 7.97 3kvvB1 GLN 17 HA -0.01 0.01 0.31 -0.75 4.36 3.93 3kvvB1 GLN 17 HB2 -0.00 0.13 -0.10 -0.04 2.15 2.14 3kvvB1 GLN 17 HB3 -0.00 -0.05 0.19 -0.04 2.02 2.11 3kvvB1 GLN 17 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 3kvvB1 GLN 17 HG3 -0.01 0.17 -0.25 -0.04 2.39 2.26 3kvvB1 GLN 17 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 3kvvB1 GLN 17 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 3kvvB1 GLY 18 H -0.01 0.09 -0.27 -0.55 8.43 7.69 3kvvB1 GLY 18 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.72 3kvvB1 GLY 18 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 3kvvB1 ALA 19 H -0.01 0.34 -0.44 -0.55 8.40 7.75 3kvvB1 ALA 19 HA -0.02 0.17 0.43 -0.75 4.34 4.17 3kvvB1 ALA 19 HB3 -0.02 -0.03 -0.12 -0.04 1.41 1.19 3kvvB1 THR 20 H -0.04 0.14 0.26 -0.55 8.28 8.09 3kvvB1 THR 20 HA -0.07 0.32 0.83 -0.75 4.39 4.72 3kvvB1 THR 20 HB -0.05 -0.09 0.25 -0.04 4.32 4.39 3kvvB1 THR 20 HG23 -0.02 0.09 -0.07 -0.04 1.22 1.18 3kvvB1 LEU 21 H -0.07 0.16 0.20 -0.55 8.37 8.10 3kvvB1 LEU 21 HA -0.20 0.27 1.11 -0.75 4.35 4.77 3kvvB1 LEU 21 HB2 -0.07 0.06 -0.07 -0.04 1.64 1.52 3kvvB1 LEU 21 HB3 -0.06 0.00 0.07 -0.04 1.64 1.62 3kvvB1 LEU 21 HG -0.09 0.03 -0.11 -0.04 1.64 1.43 3kvvB1 LEU 21 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 3kvvB1 LEU 21 HD23 -0.04 -0.02 -0.42 -0.04 0.89 0.38 3kvvB1 ALA 22 H -0.27 0.64 0.32 -0.55 8.40 8.54 3kvvB1 ALA 22 HA -0.05 0.35 1.05 -0.75 4.34 4.94 3kvvB1 ALA 22 HB3 -0.12 -0.01 -0.13 -0.04 1.41 1.12 3kvvB1 ILE 23 H 0.01 0.64 0.35 -0.55 8.25 8.70 3kvvB1 ILE 23 HA 0.03 0.15 0.89 -0.75 4.18 4.49 3kvvB1 ILE 23 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 3kvvB1 ILE 23 HG12 0.00 0.01 -0.09 -0.04 1.49 1.38 3kvvB1 ILE 23 HG13 -0.00 -0.00 -0.11 -0.04 1.21 1.05 3kvvB1 ILE 23 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3kvvB1 ILE 23 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.68 3kvvB1 VAL 24 H 0.06 0.61 0.12 -0.55 8.24 8.48 3kvvB1 VAL 24 HA 0.08 0.43 1.09 -0.75 4.13 4.98 3kvvB1 VAL 24 HB 0.10 -0.01 -0.03 -0.04 2.12 2.14 3kvvB1 VAL 24 HG13 0.20 0.03 -0.34 -0.04 0.97 0.82 3kvvB1 VAL 24 HG23 0.12 -0.05 -0.16 -0.04 0.95 0.81 3kvvB1 PRO 25 HA 0.02 0.29 0.72 -0.51 4.44 4.97 3kvvB1 PRO 25 HB2 0.00 -0.14 -0.03 -0.04 2.28 2.07 3kvvB1 PRO 25 HB3 0.00 0.08 0.03 -0.04 2.02 2.09 3kvvB1 PRO 25 HG2 0.03 -0.04 -0.25 -0.04 2.03 1.73 3kvvB1 PRO 25 HG3 -0.00 0.05 -0.22 -0.04 2.03 1.81 3kvvB1 PRO 25 HD2 0.06 0.30 -0.12 -0.04 3.68 3.88 3kvvB1 PRO 25 HD3 0.03 0.15 -0.22 -0.04 3.65 3.57 3kvvB1 GLY 26 H 0.01 0.18 0.24 -0.55 8.43 8.32 3kvvB1 GLY 26 HA2 0.02 0.15 0.55 -0.51 4.01 4.22 3kvvB1 GLY 26 HA3 0.01 -0.03 0.32 -0.51 4.01 3.79 3kvvB1 ASP 27 H -0.01 0.09 -0.01 -0.55 8.40 7.93 3kvvB1 ASP 27 HA -0.02 0.19 0.50 -0.75 4.63 4.55 3kvvB1 ASP 27 HB2 -0.02 0.03 0.05 -0.04 2.71 2.73 3kvvB1 ASP 27 HB3 -0.02 0.01 0.13 -0.04 2.70 2.78 3kvvB1 PRO 28 HA 0.02 0.10 0.46 -0.51 4.44 4.51 3kvvB1 PRO 28 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 3kvvB1 PRO 28 HB3 0.01 0.10 0.03 -0.04 2.02 2.11 3kvvB1 PRO 28 HG2 -0.05 0.02 0.10 -0.04 2.03 2.07 3kvvB1 PRO 28 HG3 -0.06 0.29 0.18 -0.04 2.03 2.41 3kvvB1 PRO 28 HD2 -0.03 0.03 0.27 -0.04 3.68 3.90 3kvvB1 PRO 28 HD3 -0.04 0.32 0.42 -0.04 3.65 4.31 3kvvB1 ASP 29 H -0.02 0.07 -0.38 -0.55 8.40 7.52 3kvvB1 ASP 29 HA -0.03 0.16 0.45 -0.75 4.63 4.46 3kvvB1 ASP 29 HB2 -0.03 -0.05 0.01 -0.04 2.71 2.60 3kvvB1 ASP 29 HB3 -0.03 0.05 0.02 -0.04 2.70 2.69 3kvvB1 ARG 30 H -0.04 0.52 -0.38 -0.55 8.46 8.02 3kvvB1 ARG 30 HA -0.07 0.16 0.69 -0.75 4.34 4.37 3kvvB1 ARG 30 HB2 -0.03 -0.09 0.02 -0.04 1.90 1.76 3kvvB1 ARG 30 HB3 -0.03 0.10 0.01 -0.04 1.80 1.83 3kvvB1 ARG 30 HG2 -0.05 0.00 0.04 -0.04 1.67 1.62 3kvvB1 ARG 30 HG3 -0.04 0.02 0.02 -0.04 1.67 1.63 3kvvB1 ARG 30 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 3kvvB1 ARG 30 HD3 -0.02 0.06 -0.06 -0.04 3.22 3.16 3kvvB1 VAL 31 H -0.07 0.33 -0.35 -0.55 8.24 7.59 3kvvB1 VAL 31 HA -0.09 0.08 0.21 -0.75 4.13 3.58 3kvvB1 VAL 31 HB -0.03 0.08 0.08 -0.04 2.12 2.21 3kvvB1 VAL 31 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 3kvvB1 VAL 31 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 3kvvB1 GLU 32 H -0.39 0.18 -0.14 -0.55 8.60 7.70 3kvvB1 GLU 32 HA -1.64 0.10 0.30 -0.75 4.29 2.30 3kvvB1 GLU 32 HB2 -0.79 0.03 0.02 -0.04 2.09 1.31 3kvvB1 GLU 32 HB3 -0.38 0.01 -0.00 -0.04 1.99 1.57 3kvvB1 GLU 32 HG2 -0.42 0.02 -0.29 -0.04 2.34 1.60 3kvvB1 GLU 32 HG3 -1.23 0.02 -0.03 -0.04 2.34 1.06 3kvvB1 LYS 33 H -0.25 0.08 -0.51 -0.55 8.42 7.19 3kvvB1 LYS 33 HA -0.18 0.07 0.32 -0.75 4.32 3.78 3kvvB1 LYS 33 HB2 -0.11 0.12 0.03 -0.04 1.87 1.87 3kvvB1 LYS 33 HB3 -0.09 0.01 -0.07 -0.04 1.79 1.59 3kvvB1 LYS 33 HG2 -0.10 0.01 -0.01 -0.04 1.46 1.32 3kvvB1 LYS 33 HG3 -0.12 0.03 0.03 -0.04 1.46 1.36 3kvvB1 LYS 33 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.54 3kvvB1 LYS 33 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 3kvvB1 LYS 33 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 3kvvB1 LYS 33 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 3kvvB1 ILE 34 H -0.16 0.41 -0.22 -0.55 8.25 7.72 3kvvB1 ILE 34 HA -0.07 0.05 0.42 -0.75 4.18 3.82 3kvvB1 ILE 34 HB -0.08 0.11 0.11 -0.04 1.89 1.98 3kvvB1 ILE 34 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 3kvvB1 ILE 34 HG13 -0.07 0.09 0.03 -0.04 1.21 1.22 3kvvB1 ILE 34 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.67 3kvvB1 ILE 34 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.69 3kvvB1 ALA 35 H -0.24 0.48 -0.14 -0.55 8.40 7.95 3kvvB1 ALA 35 HA -0.02 0.03 0.26 -0.75 4.34 3.86 3kvvB1 ALA 35 HB3 -0.12 0.01 -0.05 -0.04 1.41 1.20 3kvvB1 ALA 36 H -0.23 0.51 -0.29 -0.55 8.40 7.85 3kvvB1 ALA 36 HA -0.04 0.06 0.39 -0.75 4.34 4.00 3kvvB1 ALA 36 HB3 -0.12 -0.00 0.07 -0.04 1.41 1.32 3kvvB1 LEU 37 H -0.06 0.38 -0.68 -0.55 8.37 7.46 3kvvB1 LEU 37 HA -0.03 0.03 0.64 -0.75 4.35 4.24 3kvvB1 LEU 37 HB2 -0.04 0.31 0.11 -0.04 1.64 1.97 3kvvB1 LEU 37 HB3 -0.03 -0.08 0.02 -0.04 1.64 1.51 3kvvB1 LEU 37 HG -0.04 -0.07 -0.03 -0.04 1.64 1.46 3kvvB1 LEU 37 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 3kvvB1 LEU 37 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 3kvvB1 MET 38 H -0.01 0.53 -0.25 -0.55 8.47 8.20 3kvvB1 MET 38 HA 0.00 0.12 0.83 -0.75 4.52 4.72 3kvvB1 MET 38 HB2 0.02 0.09 0.01 -0.04 2.15 2.23 3kvvB1 MET 38 HB3 0.02 0.04 0.07 -0.04 2.03 2.11 3kvvB1 MET 38 HG2 -0.00 -0.00 -0.16 -0.04 2.63 2.43 3kvvB1 MET 38 HG3 -0.01 -0.03 -0.29 -0.04 2.56 2.19 3kvvB1 MET 38 HE3 0.01 0.03 -0.23 -0.04 2.10 1.86 3kvvB1 ASP 39 H 0.02 0.64 0.35 -0.55 8.40 8.86 3kvvB1 ASP 39 HA 0.02 0.14 0.68 -0.75 4.63 4.72 3kvvB1 ASP 39 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 3kvvB1 ASP 39 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 3kvvB1 LYS 40 H 0.03 0.10 0.18 -0.55 8.42 8.18 3kvvB1 LYS 40 HA 0.04 0.01 0.34 -0.75 4.32 3.96 3kvvB1 LYS 40 HB2 0.03 0.09 -0.07 -0.04 1.87 1.88 3kvvB1 LYS 40 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 3kvvB1 LYS 40 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 3kvvB1 LYS 40 HG3 0.02 -0.11 -0.19 -0.04 1.46 1.14 3kvvB1 LYS 40 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 3kvvB1 LYS 40 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 3kvvB1 LYS 40 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 3kvvB1 LYS 40 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 3kvvB1 PRO 41 HA 0.21 0.36 0.75 -0.51 4.44 5.25 3kvvB1 PRO 41 HB2 0.49 -0.10 -0.19 -0.04 2.28 2.44 3kvvB1 PRO 41 HB3 0.17 0.16 -0.20 -0.04 2.02 2.11 3kvvB1 PRO 41 HG2 0.21 -0.06 0.04 -0.04 2.03 2.18 3kvvB1 PRO 41 HG3 0.09 0.11 -0.06 -0.04 2.03 2.12 3kvvB1 PRO 41 HD2 0.08 -0.04 0.14 -0.04 3.68 3.82 3kvvB1 PRO 41 HD3 0.07 0.22 -0.24 -0.04 3.65 3.66 3kvvB1 VAL 42 H 0.14 0.75 0.43 -0.55 8.24 9.01 3kvvB1 VAL 42 HA -0.31 0.07 0.83 -0.75 4.13 3.96 3kvvB1 VAL 42 HB -0.08 0.03 -0.12 -0.04 2.12 1.92 3kvvB1 VAL 42 HG13 -0.08 0.02 0.01 -0.04 0.97 0.87 3kvvB1 VAL 42 HG23 -0.22 0.04 -0.03 -0.04 0.95 0.70 3kvvB1 LYS 43 H -1.23 0.11 0.14 -0.55 8.42 6.89 3kvvB1 LYS 43 HA -1.89 0.05 0.78 -0.75 4.32 2.50 3kvvB1 LYS 43 HB2 -1.51 -0.05 0.10 -0.04 1.87 0.37 3kvvB1 LYS 43 HB3 -0.64 0.00 0.12 -0.04 1.79 1.23 3kvvB1 LYS 43 HG2 -0.33 0.04 -0.31 -0.04 1.46 0.82 3kvvB1 LYS 43 HG3 -0.46 0.04 0.03 -0.04 1.46 1.04 3kvvB1 LYS 43 HD2 0.12 -0.05 -0.04 -0.04 1.69 1.68 3kvvB1 LYS 43 HD3 -0.12 -0.00 -0.06 -0.04 1.68 1.46 3kvvB1 LYS 43 HE2 -0.09 0.01 -0.20 -0.04 2.99 2.67 3kvvB1 LYS 43 HE3 0.02 0.05 -0.19 -0.04 2.99 2.83 3kvvB1 LEU 44 H -0.34 0.60 0.50 -0.55 8.37 8.59 3kvvB1 LEU 44 HA -0.16 0.17 0.95 -0.75 4.35 4.56 3kvvB1 LEU 44 HB2 -0.04 -0.00 0.02 -0.04 1.64 1.58 3kvvB1 LEU 44 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 3kvvB1 LEU 44 HG -0.07 -0.06 -0.13 -0.04 1.64 1.34 3kvvB1 LEU 44 HD13 -0.00 -0.00 -0.18 -0.04 0.93 0.70 3kvvB1 LEU 44 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 3kvvB1 ALA 45 H -0.08 0.36 0.38 -0.55 8.40 8.51 3kvvB1 ALA 45 HA -0.08 0.10 0.67 -0.75 4.34 4.28 3kvvB1 ALA 45 HB3 0.09 0.05 -0.05 -0.04 1.41 1.46 3kvvB1 SER 46 H -0.34 0.26 0.12 -0.55 8.46 7.95 3kvvB1 SER 46 HA -0.00 0.25 0.74 -0.75 4.49 4.72 3kvvB1 SER 46 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 3kvvB1 SER 46 HB3 -0.12 -0.02 0.13 -0.04 3.93 3.88 3kvvB1 HIS 47 H 0.13 0.69 0.16 -0.55 8.41 8.84 3kvvB1 HIS 47 HA 0.04 0.06 0.68 -0.75 4.63 4.66 3kvvB1 HIS 47 HB2 0.14 0.13 0.07 -0.04 3.26 3.56 3kvvB1 HIS 47 HB3 0.06 -0.07 0.04 -0.04 3.20 3.20 3kvvB1 HIS 47 HD2 -0.00 -0.07 0.07 -0.04 6.97 6.92 3kvvB1 HIS 47 HE1 -0.01 0.12 0.04 -0.04 7.75 7.86 3kvvB1 ARG 48 H 0.08 0.13 0.10 -0.55 8.46 8.22 3kvvB1 ARG 48 HA -0.02 0.03 0.31 -0.75 4.34 3.91 3kvvB1 ARG 48 HB2 0.03 0.18 -0.00 -0.04 1.90 2.06 3kvvB1 ARG 48 HB3 -0.15 -0.13 0.23 -0.04 1.80 1.71 3kvvB1 ARG 48 HG2 0.04 -0.00 0.06 -0.04 1.67 1.73 3kvvB1 ARG 48 HG3 0.10 0.01 -0.02 -0.04 1.67 1.72 3kvvB1 ARG 48 HD2 0.31 0.07 -0.06 -0.04 3.22 3.50 3kvvB1 ARG 48 HD3 0.15 -0.05 0.00 -0.04 3.22 3.28 3kvvB1 GLU 49 H -0.52 0.13 0.15 -0.55 8.60 7.81 3kvvB1 GLU 49 HA -0.17 0.10 0.47 -0.75 4.29 3.94 3kvvB1 GLU 49 HB2 -0.24 -0.07 0.15 -0.04 2.09 1.89 3kvvB1 GLU 49 HB3 -0.23 -0.04 0.10 -0.04 1.99 1.78 3kvvB1 GLU 49 HG2 -1.45 0.10 -0.14 -0.04 2.34 0.81 3kvvB1 GLU 49 HG3 -0.42 0.06 -0.09 -0.04 2.34 1.84 3kvvB1 PHE 50 H -0.16 0.54 -0.46 -0.55 8.34 7.70 3kvvB1 PHE 50 HA 0.05 0.24 0.75 -0.75 4.62 4.91 3kvvB1 PHE 50 HB2 0.10 0.09 0.12 -0.04 3.15 3.42 3kvvB1 PHE 50 HB3 0.08 0.02 -0.06 -0.04 3.06 3.06 3kvvB1 PHE 50 HD2 0.06 0.28 -0.11 -0.04 7.28 7.48 3kvvB1 PHE 50 HE2 -0.01 0.09 -0.08 -0.04 7.38 7.33 3kvvB1 PHE 50 HZ -0.08 -0.06 0.01 -0.04 7.32 7.15 3kvvB1 THR 51 H 0.14 0.14 0.19 -0.55 8.28 8.20 3kvvB1 THR 51 HA 0.13 0.29 1.06 -0.75 4.39 5.12 3kvvB1 THR 51 HB 0.11 -0.10 0.24 -0.04 4.32 4.52 3kvvB1 THR 51 HG23 0.28 0.02 -0.06 -0.04 1.22 1.41 3kvvB1 THR 52 H 0.14 0.71 0.38 -0.55 8.28 8.96 3kvvB1 THR 52 HA 0.20 0.38 1.30 -0.75 4.39 5.51 3kvvB1 THR 52 HB 0.07 -0.07 0.11 -0.04 4.32 4.39 3kvvB1 THR 52 HG23 0.08 0.01 -0.16 -0.04 1.22 1.10 3kvvB1 TRP 53 H 0.32 0.74 0.44 -0.55 7.97 8.93 3kvvB1 TRP 53 HA 0.01 0.10 1.06 -0.75 4.62 5.03 3kvvB1 TRP 53 HB2 0.01 -0.04 0.01 -0.04 3.23 3.17 3kvvB1 TRP 53 HB3 0.00 0.11 -0.09 -0.04 3.23 3.22 3kvvB1 TRP 53 HD1 0.01 -0.07 -0.50 -0.04 7.22 6.62 3kvvB1 TRP 53 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.06 3kvvB1 TRP 53 HE3 -0.00 0.10 -0.30 -0.04 7.59 7.35 3kvvB1 TRP 53 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 3kvvB1 TRP 53 HZ3 -0.00 0.19 -0.34 -0.04 7.13 6.94 3kvvB1 TRP 53 HH2 -0.00 0.03 -0.06 -0.04 7.19 7.11 3kvvB1 ARG 54 H 0.06 0.68 0.40 -0.55 8.46 9.05 3kvvB1 ARG 54 HA 0.09 0.24 1.10 -0.75 4.34 5.02 3kvvB1 ARG 54 HB2 0.01 -0.06 0.05 -0.04 1.90 1.87 3kvvB1 ARG 54 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 3kvvB1 ARG 54 HG2 0.03 0.07 0.12 -0.04 1.67 1.84 3kvvB1 ARG 54 HG3 0.02 0.00 0.11 -0.04 1.67 1.76 3kvvB1 ARG 54 HD2 0.00 0.05 -0.10 -0.04 3.22 3.13 3kvvB1 ARG 54 HD3 -0.00 0.19 0.03 -0.04 3.22 3.39 3kvvB1 ALA 55 H 0.06 0.58 0.37 -0.55 8.40 8.87 3kvvB1 ALA 55 HA 0.08 0.32 0.42 -0.75 4.34 4.40 3kvvB1 ALA 55 HB3 0.09 -0.04 -0.11 -0.04 1.41 1.31 3kvvB1 GLU 56 H 0.04 0.51 0.23 -0.55 8.60 8.83 3kvvB1 GLU 56 HA 0.01 0.38 0.92 -0.75 4.29 4.85 3kvvB1 GLU 56 HB2 0.02 0.08 -0.26 -0.04 2.09 1.89 3kvvB1 GLU 56 HB3 0.02 -0.15 -0.04 -0.04 1.99 1.77 3kvvB1 GLU 56 HG2 0.01 -0.27 -0.32 -0.04 2.34 1.72 3kvvB1 GLU 56 HG3 0.01 0.13 -0.56 -0.04 2.34 1.87 3kvvB1 LEU 57 H 0.00 0.87 0.22 -0.55 8.37 8.91 3kvvB1 LEU 57 HA 0.00 0.08 0.91 -0.75 4.35 4.59 3kvvB1 LEU 57 HB2 0.00 -0.01 -0.15 -0.04 1.64 1.44 3kvvB1 LEU 57 HB3 -0.00 0.08 0.05 -0.04 1.64 1.72 3kvvB1 LEU 57 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 3kvvB1 LEU 57 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3kvvB1 LEU 57 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 3kvvB1 ASP 58 H -0.00 0.17 0.12 -0.55 8.40 8.15 3kvvB1 ASP 58 HA -0.00 0.02 0.33 -0.75 4.63 4.22 3kvvB1 ASP 58 HB2 -0.00 0.19 -0.06 -0.04 2.71 2.80 3kvvB1 ASP 58 HB3 -0.00 0.01 0.23 -0.04 2.70 2.90 3kvvB1 GLY 59 H 0.00 0.00 -0.45 -0.55 8.43 7.44 3kvvB1 GLY 59 HA2 0.00 -0.04 0.17 -0.51 4.01 3.64 3kvvB1 GLY 59 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 3kvvB1 LYS 60 H -0.00 0.42 -0.38 -0.55 8.42 7.91 3kvvB1 LYS 60 HA -0.00 0.23 0.95 -0.75 4.32 4.74 3kvvB1 LYS 60 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 3kvvB1 LYS 60 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 3kvvB1 LYS 60 HG2 -0.00 0.08 -0.21 -0.04 1.46 1.28 3kvvB1 LYS 60 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 3kvvB1 LYS 60 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 3kvvB1 LYS 60 HD3 -0.00 0.08 0.03 -0.04 1.68 1.74 3kvvB1 LYS 60 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3kvvB1 LYS 60 HE3 -0.00 0.03 -0.11 -0.04 2.99 2.86 3kvvB1 PRO 61 HA 0.01 0.24 0.70 -0.51 4.44 4.88 3kvvB1 PRO 61 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 3kvvB1 PRO 61 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 3kvvB1 PRO 61 HG2 -0.01 -0.08 -0.11 -0.04 2.03 1.80 3kvvB1 PRO 61 HG3 -0.00 0.45 0.12 -0.04 2.03 2.55 3kvvB1 PRO 61 HD2 -0.00 0.06 0.27 -0.04 3.68 3.96 3kvvB1 PRO 61 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 3kvvB1 VAL 62 H 0.02 0.64 0.46 -0.55 8.24 8.80 3kvvB1 VAL 62 HA -0.02 0.12 0.88 -0.75 4.13 4.37 3kvvB1 VAL 62 HB 0.01 -0.06 -0.11 -0.04 2.12 1.92 3kvvB1 VAL 62 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 3kvvB1 VAL 62 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.68 3kvvB1 ILE 63 H -0.02 0.62 0.40 -0.55 8.25 8.70 3kvvB1 ILE 63 HA 0.05 0.27 1.16 -0.75 4.18 4.91 3kvvB1 ILE 63 HB -0.02 0.00 0.06 -0.04 1.89 1.89 3kvvB1 ILE 63 HG12 -0.00 -0.02 -0.22 -0.04 1.49 1.21 3kvvB1 ILE 63 HG13 -0.00 -0.02 -0.12 -0.04 1.21 1.03 3kvvB1 ILE 63 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 3kvvB1 ILE 63 HD13 0.03 0.02 -0.01 -0.04 0.88 0.87 3kvvB1 VAL 64 H 0.12 0.77 0.36 -0.55 8.24 8.94 3kvvB1 VAL 64 HA 0.05 0.28 0.90 -0.75 4.13 4.61 3kvvB1 VAL 64 HB 0.10 -0.09 0.13 -0.04 2.12 2.22 3kvvB1 VAL 64 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3kvvB1 VAL 64 HG23 0.03 0.00 -0.22 -0.04 0.95 0.73 3kvvB1 CYS 65 H 0.08 0.62 0.23 -0.55 8.50 8.88 3kvvB1 CYS 65 HA 0.14 0.34 1.09 -0.75 4.58 5.40 3kvvB1 CYS 65 HB2 0.10 -0.01 -0.26 -0.04 2.97 2.76 3kvvB1 CYS 65 HB3 0.12 -0.03 -0.07 -0.04 2.97 2.94 3kvvB1 SER 66 H 0.14 0.39 0.29 -0.55 8.46 8.74 3kvvB1 SER 66 HA 0.08 0.36 0.54 -0.75 4.49 4.71 3kvvB1 SER 66 HB2 0.04 -0.02 -0.23 -0.04 3.95 3.70 3kvvB1 SER 66 HB3 0.05 -0.05 -0.17 -0.04 3.93 3.72 3kvvB1 THR 67 H 0.08 0.34 0.26 -0.55 8.28 8.41 3kvvB1 THR 67 HA 0.28 0.15 0.61 -0.75 4.39 4.68 3kvvB1 THR 67 HB 0.09 -0.16 -0.03 -0.04 4.32 4.18 3kvvB1 THR 67 HG23 0.08 0.02 -0.13 -0.04 1.22 1.15 3kvvB1 GLY 68 H 0.00 0.22 0.10 -0.55 8.43 8.21 3kvvB1 GLY 68 HA2 -0.07 0.03 0.43 -0.51 4.01 3.89 3kvvB1 GLY 68 HA3 -0.11 0.06 0.65 -0.51 4.01 4.10 3kvvB1 ILE 69 H -0.05 0.11 0.15 -0.55 8.25 7.91 3kvvB1 ILE 69 HA -0.01 0.04 0.74 -0.75 4.18 4.20 3kvvB1 ILE 69 HB -0.03 0.02 0.16 -0.04 1.89 1.99 3kvvB1 ILE 69 HG12 -0.02 -0.03 0.00 -0.04 1.49 1.40 3kvvB1 ILE 69 HG13 -0.04 -0.02 -0.04 -0.04 1.21 1.07 3kvvB1 ILE 69 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 3kvvB1 ILE 69 HD13 -0.07 0.01 0.01 -0.04 0.88 0.78 3kvvB1 GLY 70 H 0.00 0.05 0.00 -0.55 8.43 7.95 3kvvB1 GLY 70 HA2 0.00 0.15 0.42 -0.51 4.01 4.07 3kvvB1 GLY 70 HA3 0.00 0.17 0.57 -0.51 4.01 4.25 3kvvB1 GLY 71 H 0.00 0.14 0.22 -0.55 8.43 8.24 3kvvB1 GLY 71 HA2 -0.00 0.07 0.41 -0.51 4.01 3.97 3kvvB1 GLY 71 HA3 -0.00 -0.10 0.36 -0.51 4.01 3.75 3kvvB1 PRO 72 HA -0.00 0.11 0.41 -0.51 4.44 4.44 3kvvB1 PRO 72 HB2 0.01 0.06 0.07 -0.04 2.28 2.37 3kvvB1 PRO 72 HB3 -0.00 0.10 0.06 -0.04 2.02 2.13 3kvvB1 PRO 72 HG2 -0.01 0.10 0.08 -0.04 2.03 2.17 3kvvB1 PRO 72 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 3kvvB1 PRO 72 HD2 -0.00 0.12 0.02 -0.04 3.68 3.78 3kvvB1 PRO 72 HD3 -0.01 -0.09 0.18 -0.04 3.65 3.68 3kvvB1 SER 73 H 0.03 0.20 -0.14 -0.55 8.46 8.00 3kvvB1 SER 73 HA 0.17 0.03 0.50 -0.75 4.49 4.44 3kvvB1 SER 73 HB2 0.09 0.11 0.05 -0.04 3.95 4.16 3kvvB1 SER 73 HB3 0.02 -0.10 0.08 -0.04 3.93 3.89 3kvvB1 THR 74 H 0.05 0.40 -0.25 -0.55 8.28 7.93 3kvvB1 THR 74 HA 0.07 0.06 0.43 -0.75 4.39 4.20 3kvvB1 THR 74 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 3kvvB1 THR 74 HG23 -0.05 -0.01 -0.16 -0.04 1.22 0.96 3kvvB1 SER 75 H 0.02 0.56 -0.26 -0.55 8.46 8.24 3kvvB1 SER 75 HA -0.06 0.01 0.21 -0.75 4.49 3.90 3kvvB1 SER 75 HB2 0.25 0.02 0.01 -0.04 3.95 4.19 3kvvB1 SER 75 HB3 0.09 -0.04 0.05 -0.04 3.93 4.00 3kvvB1 ILE 76 H 0.02 0.35 -0.25 -0.55 8.25 7.82 3kvvB1 ILE 76 HA -0.04 0.03 0.49 -0.75 4.18 3.91 3kvvB1 ILE 76 HB -0.04 0.18 0.17 -0.04 1.89 2.16 3kvvB1 ILE 76 HG12 -0.11 -0.03 0.02 -0.04 1.49 1.33 3kvvB1 ILE 76 HG13 -0.03 0.11 0.06 -0.04 1.21 1.31 3kvvB1 ILE 76 HG23 -0.47 -0.02 -0.16 -0.04 0.93 0.24 3kvvB1 ILE 76 HD13 -0.33 -0.02 -0.02 -0.04 0.88 0.46 3kvvB1 ALA 77 H -0.07 0.57 -0.09 -0.55 8.40 8.27 3kvvB1 ALA 77 HA -0.28 -0.04 0.31 -0.75 4.34 3.57 3kvvB1 ALA 77 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 3kvvB1 VAL 78 H -0.09 0.64 -0.14 -0.55 8.24 8.10 3kvvB1 VAL 78 HA -0.09 0.04 0.30 -0.75 4.13 3.63 3kvvB1 VAL 78 HB -0.27 0.03 -0.01 -0.04 2.12 1.83 3kvvB1 VAL 78 HG13 -0.89 0.01 -0.24 -0.04 0.97 -0.18 3kvvB1 VAL 78 HG23 -0.33 0.02 -0.09 -0.04 0.95 0.51 3kvvB1 GLU 79 H -0.06 0.52 -0.16 -0.55 8.60 8.35 3kvvB1 GLU 79 HA 0.00 0.07 0.42 -0.75 4.29 4.03 3kvvB1 GLU 79 HB2 0.07 0.02 0.11 -0.04 2.09 2.25 3kvvB1 GLU 79 HB3 0.02 0.08 0.20 -0.04 1.99 2.25 3kvvB1 GLU 79 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 3kvvB1 GLU 79 HG3 0.05 -0.05 -0.26 -0.04 2.34 2.04 3kvvB1 GLU 80 H -0.02 0.59 -0.17 -0.55 8.60 8.46 3kvvB1 GLU 80 HA 0.03 0.03 0.33 -0.75 4.29 3.94 3kvvB1 GLU 80 HB2 -0.06 0.12 0.08 -0.04 2.09 2.19 3kvvB1 GLU 80 HB3 0.00 -0.12 0.01 -0.04 1.99 1.85 3kvvB1 GLU 80 HG2 0.06 -0.00 0.02 -0.04 2.34 2.39 3kvvB1 GLU 80 HG3 0.03 0.21 0.09 -0.04 2.34 2.63 3kvvB1 LEU 81 H 0.06 0.68 -0.14 -0.55 8.37 8.42 3kvvB1 LEU 81 HA 0.06 -0.00 0.47 -0.75 4.35 4.12 3kvvB1 LEU 81 HB2 0.34 0.11 0.05 -0.04 1.64 2.10 3kvvB1 LEU 81 HB3 0.14 -0.05 -0.13 -0.04 1.64 1.56 3kvvB1 LEU 81 HG 0.07 0.07 -0.02 -0.04 1.64 1.72 3kvvB1 LEU 81 HD13 0.19 -0.03 -0.22 -0.04 0.93 0.83 3kvvB1 LEU 81 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 3kvvB1 ALA 82 H 0.17 0.62 -0.24 -0.55 8.40 8.41 3kvvB1 ALA 82 HA 0.16 0.28 0.49 -0.75 4.34 4.52 3kvvB1 ALA 82 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 3kvvB1 GLN 83 H 0.06 0.50 -0.12 -0.55 8.47 8.37 3kvvB1 GLN 83 HA 0.04 0.05 0.50 -0.75 4.36 4.19 3kvvB1 GLN 83 HB2 0.04 0.07 0.10 -0.04 2.15 2.32 3kvvB1 GLN 83 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 3kvvB1 GLN 83 HG2 0.03 -0.02 0.04 -0.04 2.40 2.42 3kvvB1 GLN 83 HG3 0.04 0.21 0.04 -0.04 2.39 2.65 3kvvB1 GLN 83 HE21 0.04 -0.08 -0.01 -0.04 6.97 6.87 3kvvB1 GLN 83 HE22 0.04 0.04 -0.06 -0.04 7.69 7.67 3kvvB1 LEU 84 H 0.04 0.31 -0.50 -0.55 8.37 7.68 3kvvB1 LEU 84 HA 0.02 -0.00 0.62 -0.75 4.35 4.23 3kvvB1 LEU 84 HB2 0.02 0.10 0.09 -0.04 1.64 1.81 3kvvB1 LEU 84 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 3kvvB1 LEU 84 HG 0.02 0.15 -0.10 -0.04 1.64 1.67 3kvvB1 LEU 84 HD13 0.02 -0.04 -0.24 -0.04 0.93 0.62 3kvvB1 LEU 84 HD23 0.01 -0.01 -0.31 -0.04 0.89 0.54 3kvvB1 GLY 85 H 0.03 0.39 -0.56 -0.55 8.43 7.75 3kvvB1 GLY 85 HA2 0.01 -0.00 0.22 -0.51 4.01 3.73 3kvvB1 GLY 85 HA3 -0.00 0.11 0.66 -0.51 4.01 4.26 3kvvB1 ILE 86 H -0.01 0.40 -0.12 -0.55 8.25 7.97 3kvvB1 ILE 86 HA -0.14 0.02 0.38 -0.75 4.18 3.69 3kvvB1 ILE 86 HB -0.11 -0.07 -0.39 -0.04 1.89 1.28 3kvvB1 ILE 86 HG12 -0.04 0.13 -0.18 -0.04 1.49 1.35 3kvvB1 ILE 86 HG13 -0.09 -0.11 -0.22 -0.04 1.21 0.74 3kvvB1 ILE 86 HG23 -0.92 -0.05 -0.36 -0.04 0.93 -0.44 3kvvB1 ILE 86 HD13 -0.11 0.02 -0.49 -0.04 0.88 0.26 3kvvB1 ARG 87 H -0.17 0.60 0.40 -0.55 8.46 8.74 3kvvB1 ARG 87 HA 0.06 0.20 0.98 -0.75 4.34 4.82 3kvvB1 ARG 87 HB2 -0.03 0.05 0.15 -0.04 1.90 2.03 3kvvB1 ARG 87 HB3 0.01 -0.09 0.16 -0.04 1.80 1.85 3kvvB1 ARG 87 HG2 -0.01 0.21 -0.16 -0.04 1.67 1.67 3kvvB1 ARG 87 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 3kvvB1 ARG 87 HD2 0.03 -0.06 0.01 -0.04 3.22 3.15 3kvvB1 ARG 87 HD3 0.04 -0.02 0.10 -0.04 3.22 3.30 3kvvB1 THR 88 H -0.29 0.35 0.34 -0.55 8.28 8.14 3kvvB1 THR 88 HA 0.03 0.22 1.04 -0.75 4.39 4.93 3kvvB1 THR 88 HB -0.10 0.01 0.17 -0.04 4.32 4.36 3kvvB1 THR 88 HG23 -0.01 -0.03 -0.17 -0.04 1.22 0.97 3kvvB1 PHE 89 H 0.20 0.70 0.32 -0.55 8.34 9.01 3kvvB1 PHE 89 HA 0.00 0.31 1.05 -0.75 4.62 5.22 3kvvB1 PHE 89 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.17 3kvvB1 PHE 89 HB3 -0.01 -0.07 -0.10 -0.04 3.06 2.85 3kvvB1 PHE 89 HD2 -0.01 0.06 -0.24 -0.04 7.28 7.05 3kvvB1 PHE 89 HE2 -0.01 0.05 -0.25 -0.04 7.38 7.13 3kvvB1 PHE 89 HZ -0.01 0.10 -0.22 -0.04 7.32 7.15 3kvvB1 LEU 90 H 0.07 0.68 0.30 -0.55 8.37 8.87 3kvvB1 LEU 90 HA 0.06 0.13 1.03 -0.75 4.35 4.82 3kvvB1 LEU 90 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 3kvvB1 LEU 90 HB3 0.02 0.01 -0.11 -0.04 1.64 1.52 3kvvB1 LEU 90 HG 0.01 0.00 -0.33 -0.04 1.64 1.28 3kvvB1 LEU 90 HD13 -0.00 0.02 -0.20 -0.04 0.93 0.71 3kvvB1 LEU 90 HD23 0.01 0.00 -0.17 -0.04 0.89 0.70 3kvvB1 ARG 91 H 0.05 0.56 0.24 -0.55 8.46 8.76 3kvvB1 ARG 91 HA 0.05 0.20 0.70 -0.75 4.34 4.54 3kvvB1 ARG 91 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 3kvvB1 ARG 91 HB3 0.02 -0.02 0.17 -0.04 1.80 1.93 3kvvB1 ARG 91 HG2 0.02 -0.08 -0.36 -0.04 1.67 1.21 3kvvB1 ARG 91 HG3 0.03 0.22 -0.02 -0.04 1.67 1.85 3kvvB1 ARG 91 HD2 0.01 0.07 -0.12 -0.04 3.22 3.14 3kvvB1 ARG 91 HD3 0.01 -0.04 -0.17 -0.04 3.22 2.98 3kvvB1 ILE 92 H 0.03 0.30 0.01 -0.55 8.25 8.04 3kvvB1 ILE 92 HA 0.01 0.37 0.90 -0.75 4.18 4.71 3kvvB1 ILE 92 HB 0.01 0.06 -0.11 -0.04 1.89 1.81 3kvvB1 ILE 92 HG12 0.01 0.04 -0.06 -0.04 1.49 1.43 3kvvB1 ILE 92 HG13 0.01 0.08 -0.26 -0.04 1.21 1.00 3kvvB1 ILE 92 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 3kvvB1 ILE 92 HD13 0.00 -0.02 -0.23 -0.04 0.88 0.59 3kvvB1 GLY 93 H 0.01 0.56 0.38 -0.55 8.43 8.83 3kvvB1 GLY 93 HA2 0.01 0.08 1.02 -0.51 4.01 4.61 3kvvB1 GLY 93 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 3kvvB1 THR 94 H 0.02 0.12 0.27 -0.55 8.28 8.13 3kvvB1 THR 94 HA 0.01 0.32 0.94 -0.75 4.39 4.91 3kvvB1 THR 94 HB 0.02 0.04 0.12 -0.04 4.32 4.47 3kvvB1 THR 94 HG23 0.01 0.01 -0.04 -0.04 1.22 1.15 3kvvB1 THR 95 H 0.02 0.44 0.35 -0.55 8.28 8.54 3kvvB1 THR 95 HA 0.03 0.19 1.00 -0.75 4.39 4.85 3kvvB1 THR 95 HB 0.00 0.07 -0.11 -0.04 4.32 4.24 3kvvB1 THR 95 HG23 0.01 -0.05 -0.44 -0.04 1.22 0.70 3kvvB1 GLY 96 H 0.03 0.42 0.31 -0.55 8.43 8.64 3kvvB1 GLY 96 HA2 0.01 0.20 1.08 -0.51 4.01 4.79 3kvvB1 GLY 96 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 3kvvB1 ALA 97 H -0.03 0.59 0.37 -0.55 8.40 8.79 3kvvB1 ALA 97 HA -0.08 0.17 0.79 -0.75 4.34 4.47 3kvvB1 ALA 97 HB3 -0.10 -0.00 0.12 -0.04 1.41 1.38 3kvvB1 ILE 98 H -0.11 0.66 0.26 -0.55 8.25 8.51 3kvvB1 ILE 98 HA -0.02 0.07 0.88 -0.75 4.18 4.36 3kvvB1 ILE 98 HB 0.00 0.00 0.07 -0.04 1.89 1.93 3kvvB1 ILE 98 HG12 -0.16 -0.08 -0.56 -0.04 1.49 0.65 3kvvB1 ILE 98 HG13 -0.06 0.18 -0.35 -0.04 1.21 0.94 3kvvB1 ILE 98 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 3kvvB1 ILE 98 HD13 -0.15 -0.01 -0.24 -0.04 0.88 0.44 3kvvB1 GLN 99 H -0.14 0.12 0.11 -0.55 8.47 8.01 3kvvB1 GLN 99 HA -0.04 0.28 0.89 -0.75 4.36 4.73 3kvvB1 GLN 99 HB2 -0.41 -0.07 0.11 -0.04 2.15 1.73 3kvvB1 GLN 99 HB3 -0.21 -0.05 0.03 -0.04 2.02 1.75 3kvvB1 GLN 99 HG2 -0.08 0.02 -0.10 -0.04 2.40 2.20 3kvvB1 GLN 99 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.24 3kvvB1 GLN 99 HE21 0.04 0.32 0.17 -0.04 6.97 7.46 3kvvB1 GLN 99 HE22 0.01 0.50 -0.19 -0.04 7.69 7.98 3kvvB1 PRO 100 HA -0.03 0.05 0.29 -0.51 4.44 4.24 3kvvB1 PRO 100 HB2 0.06 0.03 -0.03 -0.04 2.28 2.29 3kvvB1 PRO 100 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 3kvvB1 PRO 100 HG2 0.04 0.06 0.05 -0.04 2.03 2.15 3kvvB1 PRO 100 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 3kvvB1 PRO 100 HD2 0.09 0.10 0.18 -0.04 3.68 4.02 3kvvB1 PRO 100 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 3kvvB1 HIS 101 H -0.00 0.09 -0.27 -0.55 8.41 7.68 3kvvB1 HIS 101 HA -0.00 0.13 0.36 -0.75 4.63 4.37 3kvvB1 HIS 101 HB2 0.03 0.02 0.09 -0.04 3.26 3.36 3kvvB1 HIS 101 HB3 0.00 -0.00 0.03 -0.04 3.20 3.18 3kvvB1 HIS 101 HD2 0.08 0.00 -0.18 -0.04 6.97 6.82 3kvvB1 HIS 101 HE1 -0.04 0.07 -0.04 -0.04 7.75 7.70 3kvvB1 ILE 102 H -0.38 0.31 -0.53 -0.55 8.25 7.10 3kvvB1 ILE 102 HA -0.31 0.14 0.81 -0.75 4.18 4.07 3kvvB1 ILE 102 HB -0.36 0.00 0.11 -0.04 1.89 1.61 3kvvB1 ILE 102 HG12 -1.48 0.06 -0.13 -0.04 1.49 -0.10 3kvvB1 ILE 102 HG13 -1.24 -0.10 -0.18 -0.04 1.21 -0.36 3kvvB1 ILE 102 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 3kvvB1 ILE 102 HD13 -0.37 0.00 -0.02 -0.04 0.88 0.45 3kvvB1 ASN 103 H 0.02 0.15 0.10 -0.55 8.53 8.25 3kvvB1 ASN 103 HA -0.03 0.17 0.67 -0.75 4.76 4.82 3kvvB1 ASN 103 HB2 0.02 -0.01 0.03 -0.04 2.88 2.88 3kvvB1 ASN 103 HB3 -0.00 0.08 0.03 -0.04 2.79 2.86 3kvvB1 ASN 103 HD21 0.03 0.02 -0.05 -0.04 7.03 6.99 3kvvB1 ASN 103 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 3kvvB1 VAL 104 H -0.02 0.13 0.12 -0.55 8.24 7.92 3kvvB1 VAL 104 HA -0.02 0.04 0.41 -0.75 4.13 3.81 3kvvB1 VAL 104 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 3kvvB1 VAL 104 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 3kvvB1 VAL 104 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 3kvvB1 GLY 105 H -0.02 0.53 0.35 -0.55 8.43 8.75 3kvvB1 GLY 105 HA2 -0.05 -0.08 0.43 -0.51 4.01 3.80 3kvvB1 GLY 105 HA3 -0.05 0.16 0.83 -0.51 4.01 4.43 3kvvB1 ASP 106 H -0.01 0.45 -0.14 -0.55 8.40 8.15 3kvvB1 ASP 106 HA -0.03 0.12 0.64 -0.75 4.63 4.60 3kvvB1 ASP 106 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 3kvvB1 ASP 106 HB3 0.20 0.06 0.04 -0.04 2.70 2.96 3kvvB1 VAL 107 H 0.01 0.75 0.39 -0.55 8.24 8.85 3kvvB1 VAL 107 HA 0.02 0.22 1.13 -0.75 4.13 4.75 3kvvB1 VAL 107 HB 0.03 -0.03 -0.04 -0.04 2.12 2.04 3kvvB1 VAL 107 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 3kvvB1 VAL 107 HG23 0.01 0.03 -0.14 -0.04 0.95 0.80 3kvvB1 LEU 108 H 0.03 0.63 0.32 -0.55 8.37 8.80 3kvvB1 LEU 108 HA 0.07 0.28 1.04 -0.75 4.35 4.98 3kvvB1 LEU 108 HB2 0.01 -0.11 -0.03 -0.04 1.64 1.47 3kvvB1 LEU 108 HB3 0.02 0.03 -0.16 -0.04 1.64 1.49 3kvvB1 LEU 108 HG 0.01 0.01 -0.29 -0.04 1.64 1.33 3kvvB1 LEU 108 HD13 -0.05 -0.02 -0.28 -0.04 0.93 0.54 3kvvB1 LEU 108 HD23 0.05 0.04 -0.26 -0.04 0.89 0.67 3kvvB1 VAL 109 H 0.03 0.72 0.37 -0.55 8.24 8.81 3kvvB1 VAL 109 HA 0.01 0.27 1.15 -0.75 4.13 4.80 3kvvB1 VAL 109 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 3kvvB1 VAL 109 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 3kvvB1 VAL 109 HG23 0.00 0.00 -0.21 -0.04 0.95 0.70 3kvvB1 THR 110 H 0.00 0.52 0.18 -0.55 8.28 8.44 3kvvB1 THR 110 HA -0.00 0.29 0.66 -0.75 4.39 4.58 3kvvB1 THR 110 HB -0.00 -0.02 0.05 -0.04 4.32 4.30 3kvvB1 THR 110 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.89 3kvvB1 THR 111 H 0.00 0.53 0.34 -0.55 8.28 8.60 3kvvB1 THR 111 HA 0.02 0.12 0.75 -0.75 4.39 4.52 3kvvB1 THR 111 HB 0.03 0.02 0.02 -0.04 4.32 4.35 3kvvB1 THR 111 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 3kvvB1 ALA 112 H -0.01 0.28 0.13 -0.55 8.40 8.25 3kvvB1 ALA 112 HA -0.00 0.24 0.51 -0.75 4.34 4.33 3kvvB1 ALA 112 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.27 3kvvB1 SER 113 H -0.02 0.54 0.22 -0.55 8.46 8.66 3kvvB1 SER 113 HA -0.08 0.19 1.18 -0.75 4.49 5.03 3kvvB1 SER 113 HB2 -0.03 0.01 -0.10 -0.04 3.95 3.79 3kvvB1 SER 113 HB3 -0.06 -0.03 -0.09 -0.04 3.93 3.70 3kvvB1 VAL 114 H -0.19 0.66 0.43 -0.55 8.24 8.59 3kvvB1 VAL 114 HA -0.14 0.15 0.74 -0.75 4.13 4.13 3kvvB1 VAL 114 HB -0.54 -0.19 0.24 -0.04 2.12 1.59 3kvvB1 VAL 114 HG13 -0.73 0.02 -0.09 -0.04 0.97 0.14 3kvvB1 VAL 114 HG23 -0.42 0.05 -0.04 -0.04 0.95 0.50 3kvvB1 ARG 115 H -0.04 0.28 0.15 -0.55 8.46 8.30 3kvvB1 ARG 115 HA -0.00 -0.02 0.62 -0.75 4.34 4.18 3kvvB1 ARG 115 HB2 0.04 0.11 0.26 -0.04 1.90 2.26 3kvvB1 ARG 115 HB3 0.05 -0.07 0.10 -0.04 1.80 1.84 3kvvB1 ARG 115 HG2 0.03 -0.13 -0.02 -0.04 1.67 1.51 3kvvB1 ARG 115 HG3 0.02 0.09 0.05 -0.04 1.67 1.79 3kvvB1 ARG 115 HD2 0.10 0.03 0.01 -0.04 3.22 3.32 3kvvB1 ARG 115 HD3 0.08 0.19 0.10 -0.04 3.22 3.54 3kvvB1 LEU 116 H -0.00 0.52 0.23 -0.55 8.37 8.57 3kvvB1 LEU 116 HA 0.18 0.21 0.77 -0.75 4.35 4.76 3kvvB1 LEU 116 HB2 0.08 0.03 -0.06 -0.04 1.64 1.65 3kvvB1 LEU 116 HB3 0.30 -0.06 0.19 -0.04 1.64 2.02 3kvvB1 LEU 116 HG -0.12 -0.05 -0.20 -0.04 1.64 1.24 3kvvB1 LEU 116 HD13 0.23 0.00 -0.08 -0.04 0.93 1.04 3kvvB1 LEU 116 HD23 0.28 0.03 -0.16 -0.04 0.89 0.99 3kvvB1 ASP 117 H 0.06 0.15 -0.45 -0.55 8.40 7.61 3kvvB1 ASP 117 HA 0.05 0.11 0.92 -0.75 4.63 4.95 3kvvB1 ASP 117 HB2 0.02 -0.15 0.09 -0.04 2.71 2.63 3kvvB1 ASP 117 HB3 0.02 0.08 -0.17 -0.04 2.70 2.59 3kvvB1 GLY 118 H 0.01 0.06 0.18 -0.55 8.43 8.14 3kvvB1 GLY 118 HA2 0.06 0.31 0.91 -0.51 4.01 4.77 3kvvB1 GLY 118 HA3 0.02 0.10 0.32 -0.51 4.01 3.93 3kvvB1 ALA 119 H -0.04 -0.03 0.07 -0.55 8.40 7.85 3kvvB1 ALA 119 HA -0.44 0.18 0.24 -0.75 4.34 3.57 3kvvB1 ALA 119 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 3kvvB1 SER 120 H 0.06 -0.06 -0.39 -0.55 8.46 7.53 3kvvB1 SER 120 HA 0.20 0.13 0.28 -0.75 4.49 4.35 3kvvB1 SER 120 HB2 0.08 0.17 -0.08 -0.04 3.95 4.08 3kvvB1 SER 120 HB3 0.05 -0.13 -0.29 -0.04 3.93 3.51 3kvvB1 LEU 121 H 0.11 0.13 -0.47 -0.55 8.37 7.60 3kvvB1 LEU 121 HA 0.09 0.36 0.41 -0.75 4.35 4.46 3kvvB1 LEU 121 HB2 0.19 0.18 0.06 -0.04 1.64 2.02 3kvvB1 LEU 121 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 3kvvB1 LEU 121 HG 0.09 -0.08 0.00 -0.04 1.64 1.60 3kvvB1 LEU 121 HD13 0.07 -0.01 0.08 -0.04 0.93 1.03 3kvvB1 LEU 121 HD23 0.06 0.03 0.05 -0.04 0.89 1.00 3kvvB1 HIS 122 H 0.21 0.36 -0.45 -0.55 8.41 8.00 3kvvB1 HIS 122 HA -0.17 0.09 0.58 -0.75 4.63 4.39 3kvvB1 HIS 122 HB2 -0.32 0.12 0.07 -0.04 3.26 3.10 3kvvB1 HIS 122 HB3 -0.38 -0.01 0.11 -0.04 3.20 2.87 3kvvB1 HIS 122 HD2 -0.03 -0.03 -0.18 -0.04 6.97 6.68 3kvvB1 HIS 122 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 3kvvB1 PHE 123 H 0.13 0.34 -0.39 -0.55 8.34 7.86 3kvvB1 PHE 123 HA -0.04 0.17 0.88 -0.75 4.62 4.88 3kvvB1 PHE 123 HB2 -0.07 0.02 -0.03 -0.04 3.15 3.03 3kvvB1 PHE 123 HB3 -0.11 0.06 -0.07 -0.04 3.06 2.90 3kvvB1 PHE 123 HD2 -0.03 0.06 -0.05 -0.04 7.28 7.22 3kvvB1 PHE 123 HE2 -0.04 -0.07 -0.08 -0.04 7.38 7.15 3kvvB1 PHE 123 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.14 3kvvB1 ALA 124 H 0.07 0.40 0.16 -0.55 8.40 8.48 3kvvB1 ALA 124 HA -0.07 0.12 0.60 -0.75 4.34 4.23 3kvvB1 ALA 124 HB3 -0.32 0.01 -0.09 -0.04 1.41 0.98 3kvvB1 PRO 125 HA 0.05 0.11 0.51 -0.51 4.44 4.59 3kvvB1 PRO 125 HB2 0.06 -0.10 0.08 -0.04 2.28 2.27 3kvvB1 PRO 125 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 3kvvB1 PRO 125 HG2 0.11 -0.04 0.02 -0.04 2.03 2.08 3kvvB1 PRO 125 HG3 0.05 0.08 0.07 -0.04 2.03 2.18 3kvvB1 PRO 125 HD2 0.04 0.13 0.20 -0.04 3.68 4.01 3kvvB1 PRO 125 HD3 0.01 0.18 0.14 -0.04 3.65 3.95 3kvvB1 LEU 126 H 0.06 0.11 0.18 -0.55 8.37 8.17 3kvvB1 LEU 126 HA 0.09 0.11 0.19 -0.75 4.35 3.99 3kvvB1 LEU 126 HB2 0.06 -0.01 0.16 -0.04 1.64 1.81 3kvvB1 LEU 126 HB3 0.06 -0.02 0.10 -0.04 1.64 1.74 3kvvB1 LEU 126 HG 0.07 0.03 -0.05 -0.04 1.64 1.65 3kvvB1 LEU 126 HD13 0.07 0.01 0.11 -0.04 0.93 1.08 3kvvB1 LEU 126 HD23 0.07 -0.01 0.03 -0.04 0.89 0.94 3kvvB1 GLU 127 H 0.08 -0.01 -0.29 -0.55 8.60 7.83 3kvvB1 GLU 127 HA 0.06 0.05 0.34 -0.75 4.29 3.98 3kvvB1 GLU 127 HB2 0.04 0.02 0.04 -0.04 2.09 2.16 3kvvB1 GLU 127 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 3kvvB1 GLU 127 HG2 0.11 0.08 -0.17 -0.04 2.34 2.33 3kvvB1 GLU 127 HG3 0.07 0.02 -0.08 -0.04 2.34 2.31 3kvvB1 PHE 128 H 0.22 0.42 -0.41 -0.55 8.34 8.02 3kvvB1 PHE 128 HA 0.02 0.07 0.55 -0.75 4.62 4.51 3kvvB1 PHE 128 HB2 0.03 -0.08 0.03 -0.04 3.15 3.09 3kvvB1 PHE 128 HB3 0.04 0.04 -0.07 -0.04 3.06 3.03 3kvvB1 PHE 128 HD2 0.02 -0.08 -0.24 -0.04 7.28 6.94 3kvvB1 PHE 128 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 3kvvB1 PHE 128 HZ 0.02 0.10 -0.14 -0.04 7.32 7.25 3kvvB1 PRO 129 HA 0.00 0.07 0.47 -0.51 4.44 4.47 3kvvB1 PRO 129 HB2 -0.09 -0.04 -0.06 -0.04 2.28 2.06 3kvvB1 PRO 129 HB3 -0.10 0.04 0.05 -0.04 2.02 1.96 3kvvB1 PRO 129 HG2 -0.43 0.02 0.15 -0.04 2.03 1.73 3kvvB1 PRO 129 HG3 -0.29 0.03 0.09 -0.04 2.03 1.83 3kvvB1 PRO 129 HD2 -1.53 0.09 0.21 -0.04 3.68 2.41 3kvvB1 PRO 129 HD3 -0.37 0.19 0.24 -0.04 3.65 3.68 3kvvB1 ALA 130 H 0.05 0.19 0.14 -0.55 8.40 8.23 3kvvB1 ALA 130 HA 0.12 0.16 0.46 -0.75 4.34 4.32 3kvvB1 ALA 130 HB3 0.03 0.01 0.18 -0.04 1.41 1.59 3kvvB1 VAL 131 H 0.07 0.60 -0.08 -0.55 8.24 8.28 3kvvB1 VAL 131 HA 0.01 0.05 0.74 -0.75 4.13 4.18 3kvvB1 VAL 131 HB -0.03 -0.11 -0.08 -0.04 2.12 1.86 3kvvB1 VAL 131 HG13 -0.00 0.05 0.02 -0.04 0.97 1.00 3kvvB1 VAL 131 HG23 0.02 0.08 0.03 -0.04 0.95 1.04 3kvvB1 ALA 132 H 0.02 0.57 0.23 -0.55 8.40 8.68 3kvvB1 ALA 132 HA 0.03 0.06 0.63 -0.75 4.34 4.30 3kvvB1 ALA 132 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 3kvvB1 ASP 133 H 0.04 0.59 0.41 -0.55 8.40 8.89 3kvvB1 ASP 133 HA 0.08 0.14 0.67 -0.75 4.63 4.77 3kvvB1 ASP 133 HB2 0.06 0.03 0.31 -0.04 2.71 3.07 3kvvB1 ASP 133 HB3 0.04 -0.03 0.18 -0.04 2.70 2.85 3kvvB1 PHE 134 H 0.20 0.22 0.22 -0.55 8.34 8.42 3kvvB1 PHE 134 HA 0.01 0.11 0.34 -0.75 4.62 4.33 3kvvB1 PHE 134 HB2 0.00 0.08 0.15 -0.04 3.15 3.34 3kvvB1 PHE 134 HB3 0.01 -0.00 0.15 -0.04 3.06 3.18 3kvvB1 PHE 134 HD2 0.00 0.01 -0.04 -0.04 7.28 7.21 3kvvB1 PHE 134 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 3kvvB1 PHE 134 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 3kvvB1 GLU 135 H 0.10 0.11 -0.11 -0.55 8.60 8.15 3kvvB1 GLU 135 HA -0.17 0.12 0.40 -0.75 4.29 3.88 3kvvB1 GLU 135 HB2 0.03 -0.00 0.03 -0.04 2.09 2.10 3kvvB1 GLU 135 HB3 -0.00 0.11 0.00 -0.04 1.99 2.06 3kvvB1 GLU 135 HG2 0.13 0.02 0.00 -0.04 2.34 2.45 3kvvB1 GLU 135 HG3 0.14 -0.09 0.06 -0.04 2.34 2.42 3kvvB1 CYS 136 H -0.01 0.08 -0.27 -0.55 8.50 7.74 3kvvB1 CYS 136 HA -0.03 0.14 0.33 -0.75 4.58 4.27 3kvvB1 CYS 136 HB2 0.01 0.14 -0.10 -0.04 2.97 2.98 3kvvB1 CYS 136 HB3 0.00 -0.05 -0.18 -0.04 2.97 2.70 3kvvB1 THR 137 H -0.07 0.56 -0.17 -0.55 8.28 8.06 3kvvB1 THR 137 HA -0.05 -0.03 0.42 -0.75 4.39 3.98 3kvvB1 THR 137 HB -0.13 0.10 0.10 -0.04 4.32 4.35 3kvvB1 THR 137 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.96 3kvvB1 THR 138 H -0.32 0.59 -0.15 -0.55 8.28 7.85 3kvvB1 THR 138 HA -0.20 -0.02 0.40 -0.75 4.39 3.81 3kvvB1 THR 138 HB -0.31 0.12 0.16 -0.04 4.32 4.26 3kvvB1 THR 138 HG23 -0.14 -0.01 -0.09 -0.04 1.22 0.94 3kvvB1 ALA 139 H -0.11 0.51 -0.31 -0.55 8.40 7.95 3kvvB1 ALA 139 HA -0.05 0.01 0.35 -0.75 4.34 3.89 3kvvB1 ALA 139 HB3 -0.04 0.04 0.05 -0.04 1.41 1.43 3kvvB1 LEU 140 H -0.05 0.55 -0.19 -0.55 8.37 8.13 3kvvB1 LEU 140 HA -0.02 0.04 0.44 -0.75 4.35 4.06 3kvvB1 LEU 140 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 3kvvB1 LEU 140 HB3 -0.01 -0.07 -0.09 -0.04 1.64 1.42 3kvvB1 LEU 140 HG -0.02 0.15 -0.04 -0.04 1.64 1.69 3kvvB1 LEU 140 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.62 3kvvB1 LEU 140 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.69 3kvvB1 VAL 141 H -0.05 0.69 -0.08 -0.55 8.24 8.25 3kvvB1 VAL 141 HA -0.02 -0.01 0.41 -0.75 4.13 3.75 3kvvB1 VAL 141 HB -0.06 0.10 0.13 -0.04 2.12 2.25 3kvvB1 VAL 141 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 3kvvB1 VAL 141 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 3kvvB1 GLU 142 H -0.05 0.69 -0.06 -0.55 8.60 8.64 3kvvB1 GLU 142 HA -0.02 -0.00 0.47 -0.75 4.29 3.98 3kvvB1 GLU 142 HB2 -0.04 0.12 0.12 -0.04 2.09 2.25 3kvvB1 GLU 142 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 3kvvB1 GLU 142 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.24 3kvvB1 GLU 142 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 3kvvB1 ALA 143 H -0.02 0.61 -0.21 -0.55 8.40 8.24 3kvvB1 ALA 143 HA -0.02 0.02 0.40 -0.75 4.34 3.98 3kvvB1 ALA 143 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 3kvvB1 ALA 144 H -0.01 0.53 -0.29 -0.55 8.40 8.08 3kvvB1 ALA 144 HA 0.02 -0.02 0.39 -0.75 4.34 3.97 3kvvB1 ALA 144 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 3kvvB1 LYS 145 H -0.01 0.52 -0.12 -0.55 8.42 8.26 3kvvB1 LYS 145 HA -0.00 0.03 0.52 -0.75 4.32 4.11 3kvvB1 SER 146 H -0.01 0.47 -0.26 -0.55 8.46 8.11 3kvvB1 SER 146 HA -0.01 -0.02 0.36 -0.75 4.49 4.08 3kvvB1 SER 146 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 3kvvB1 SER 146 HB3 -0.01 0.20 0.15 -0.04 3.93 4.23 3kvvB1 ILE 147 H -0.00 0.31 -0.30 -0.55 8.25 7.72 3kvvB1 ILE 147 HA -0.02 0.19 0.88 -0.75 4.18 4.48 3kvvB1 ILE 147 HB -0.10 -0.05 0.10 -0.04 1.89 1.81 3kvvB1 ILE 147 HG12 0.01 0.08 0.03 -0.04 1.49 1.57 3kvvB1 ILE 147 HG13 0.07 -0.05 -0.36 -0.04 1.21 0.83 3kvvB1 ILE 147 HG23 -0.04 0.05 -0.11 -0.04 0.93 0.79 3kvvB1 ILE 147 HD13 -0.19 -0.04 -0.04 -0.04 0.88 0.57 3kvvB1 GLY 148 H 0.02 0.28 -0.29 -0.55 8.43 7.89 3kvvB1 GLY 148 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 3kvvB1 GLY 148 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 3kvvB1 ALA 149 H 0.09 0.27 -0.07 -0.55 8.40 8.14 3kvvB1 ALA 149 HA 0.07 0.08 0.59 -0.75 4.34 4.32 3kvvB1 ALA 149 HB3 0.12 -0.01 -0.02 -0.04 1.41 1.47 3kvvB1 THR 150 H -0.08 0.13 0.15 -0.55 8.28 7.93 3kvvB1 THR 150 HA -0.07 0.15 0.76 -0.75 4.39 4.48 3kvvB1 THR 150 HB -0.04 -0.08 0.17 -0.04 4.32 4.34 3kvvB1 THR 150 HG23 -0.07 -0.00 -0.08 -0.04 1.22 1.02 3kvvB1 THR 151 H -0.18 0.23 0.16 -0.55 8.28 7.95 3kvvB1 THR 151 HA -0.06 0.36 0.93 -0.75 4.39 4.86 3kvvB1 THR 151 HB -0.07 -0.01 0.00 -0.04 4.32 4.20 3kvvB1 THR 151 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3kvvB1 HIS 152 H 0.08 0.54 0.40 -0.55 8.41 8.89 3kvvB1 HIS 152 HA 0.03 0.20 0.94 -0.75 4.63 5.04 3kvvB1 HIS 152 HB2 0.00 -0.08 -0.00 -0.04 3.26 3.15 3kvvB1 HIS 152 HB3 0.05 0.03 0.01 -0.04 3.20 3.25 3kvvB1 HIS 152 HD2 -0.02 0.03 -0.16 -0.04 6.97 6.78 3kvvB1 HIS 152 HE1 0.15 0.09 -0.08 -0.04 7.75 7.88 3kvvB1 VAL 153 H 0.09 0.26 0.17 -0.55 8.24 8.21 3kvvB1 VAL 153 HA 0.04 0.32 1.09 -0.75 4.13 4.82 3kvvB1 VAL 153 HB 0.03 0.00 0.12 -0.04 2.12 2.23 3kvvB1 VAL 153 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 3kvvB1 VAL 153 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.72 3kvvB1 GLY 154 H 0.02 0.57 0.37 -0.55 8.43 8.84 3kvvB1 GLY 154 HA2 0.02 0.07 0.42 -0.51 4.01 4.01 3kvvB1 GLY 154 HA3 0.03 0.12 0.49 -0.51 4.01 4.14 3kvvB1 VAL 155 H -0.00 0.26 0.18 -0.55 8.24 8.13 3kvvB1 VAL 155 HA -0.03 0.25 0.65 -0.75 4.13 4.24 3kvvB1 VAL 155 HB -0.02 0.04 0.05 -0.04 2.12 2.15 3kvvB1 VAL 155 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.66 3kvvB1 VAL 155 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3kvvB1 THR 156 H -0.07 0.53 0.46 -0.55 8.28 8.65 3kvvB1 THR 156 HA -0.12 0.12 0.92 -0.75 4.39 4.56 3kvvB1 THR 156 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 3kvvB1 THR 156 HG23 -0.06 -0.02 -0.37 -0.04 1.22 0.74 3kvvB1 ALA 157 H -0.24 0.78 0.35 -0.55 8.40 8.75 3kvvB1 ALA 157 HA -0.34 0.04 1.01 -0.75 4.34 4.29 3kvvB1 ALA 157 HB3 -0.57 0.03 0.10 -0.04 1.41 0.92 3kvvB1 SER 158 H -0.12 0.63 0.26 -0.55 8.46 8.69 3kvvB1 SER 158 HA -0.00 0.28 0.91 -0.75 4.49 4.92 3kvvB1 SER 158 HB2 -0.04 0.07 -0.15 -0.04 3.95 3.79 3kvvB1 SER 158 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 3kvvB1 SER 159 H 0.01 0.67 0.39 -0.55 8.46 8.99 3kvvB1 SER 159 HA 0.02 0.22 0.63 -0.75 4.49 4.60 3kvvB1 SER 159 HB2 -0.02 0.09 -0.13 -0.04 3.95 3.86 3kvvB1 SER 159 HB3 -0.09 0.11 0.05 -0.04 3.93 3.96 3kvvB1 ASP 160 H 0.01 0.58 0.30 -0.55 8.40 8.74 3kvvB1 ASP 160 HA 0.00 0.03 0.66 -0.75 4.63 4.57 3kvvB1 ASP 160 HB2 0.03 0.17 0.25 -0.04 2.71 3.12 3kvvB1 ASP 160 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 3kvvB1 THR 161 H -0.08 0.12 -0.31 -0.55 8.28 7.46 3kvvB1 THR 161 HA 0.01 0.24 0.81 -0.75 4.39 4.70 3kvvB1 THR 161 HB -0.15 -0.13 -0.00 -0.04 4.32 4.00 3kvvB1 THR 161 HG23 0.03 -0.03 0.02 -0.04 1.22 1.20 3kvvB1 PHE 162 H 0.11 0.18 0.11 -0.55 8.34 8.18 3kvvB1 PHE 162 HA -0.24 0.17 0.62 -0.75 4.62 4.42 3kvvB1 PHE 162 HB2 -0.19 0.00 0.06 -0.04 3.15 2.98 3kvvB1 PHE 162 HB3 -0.40 -0.01 0.07 -0.04 3.06 2.68 3kvvB1 PHE 162 HD2 -1.12 -0.03 -0.11 -0.04 7.28 5.98 3kvvB1 PHE 162 HE2 -0.25 0.01 -0.04 -0.04 7.38 7.06 3kvvB1 PHE 162 HZ -0.13 0.03 -0.03 -0.04 7.32 7.15 3kvvB1 TYR 163 H 0.08 -0.04 -0.08 -0.55 8.29 7.69 3kvvB1 TYR 163 HA -0.15 0.25 0.56 -0.75 4.56 4.47 3kvvB1 TYR 163 HB2 -0.00 -0.03 0.15 -0.04 3.06 3.14 3kvvB1 TYR 163 HB3 -0.04 0.10 -0.02 -0.04 2.98 2.99 3kvvB1 TYR 163 HD2 0.08 -0.04 -0.07 -0.04 7.15 7.07 3kvvB1 TYR 163 HE2 0.09 0.06 -0.02 -0.04 6.85 6.93 3kvvB1 PRO 164 HA -0.19 0.21 0.35 -0.51 4.44 4.30 3kvvB1 PRO 164 HB2 -0.11 0.00 0.02 -0.04 2.28 2.15 3kvvB1 PRO 164 HB3 -0.06 0.16 0.17 -0.04 2.02 2.25 3kvvB1 PRO 164 HG2 -0.11 -0.04 0.08 -0.04 2.03 1.92 3kvvB1 PRO 164 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 3kvvB1 PRO 164 HD2 0.07 -0.07 0.19 -0.04 3.68 3.83 3kvvB1 PRO 164 HD3 0.06 0.20 0.18 -0.04 3.65 4.05 3kvvB1 GLY 165 H -0.31 0.03 -0.27 -0.55 8.43 7.34 3kvvB1 GLY 165 HA2 -1.44 0.12 0.45 -0.51 4.01 2.64 3kvvB1 GLY 165 HA3 -0.53 -0.04 0.22 -0.51 4.01 3.15 3kvvB1 GLN 166 H -0.42 0.25 -0.64 -0.55 8.47 7.12 3kvvB1 GLN 166 HA -1.20 0.15 0.69 -0.75 4.36 3.25 3kvvB1 GLN 166 HB2 -0.65 0.20 0.02 -0.04 2.15 1.68 3kvvB1 GLN 166 HB3 -1.12 -0.03 0.12 -0.04 2.02 0.94 3kvvB1 GLN 166 HG2 -0.91 -0.02 -0.16 -0.04 2.40 1.28 3kvvB1 GLN 166 HG3 -0.52 -0.01 -0.27 -0.04 2.39 1.55 3kvvB1 GLN 166 HE21 -0.18 -0.10 -0.09 -0.04 6.97 6.56 3kvvB1 GLN 166 HE22 -0.22 0.17 -0.01 -0.04 7.69 7.59 3kvvB1 GLU 167 H -0.24 0.31 -0.45 -0.55 8.60 7.68 3kvvB1 GLU 167 HA -0.23 0.09 0.26 -0.75 4.29 3.66 3kvvB1 GLU 167 HB2 0.08 -0.05 -0.02 -0.04 2.09 2.06 3kvvB1 GLU 167 HB3 0.06 0.04 0.16 -0.04 1.99 2.21 3kvvB1 GLU 167 HG2 -0.07 0.01 0.01 -0.04 2.34 2.26 3kvvB1 GLU 167 HG3 -0.03 0.12 0.03 -0.04 2.34 2.42 3kvvB1 ARG 168 H -0.22 0.45 -0.23 -0.55 8.46 7.90 3kvvB1 ARG 168 HA -0.04 0.17 0.80 -0.75 4.34 4.52 3kvvB1 ARG 168 HB2 -0.00 -0.12 0.01 -0.04 1.90 1.75 3kvvB1 ARG 168 HB3 0.11 -0.12 -0.08 -0.04 1.80 1.67 3kvvB1 ARG 168 HG2 -0.11 0.05 -0.03 -0.04 1.67 1.54 3kvvB1 ARG 168 HG3 -0.32 0.11 -0.05 -0.04 1.67 1.37 3kvvB1 ARG 168 HD2 -0.59 0.05 -0.04 -0.04 3.22 2.60 3kvvB1 ARG 168 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3kvvB1 TYR 169 H 0.18 0.21 0.09 -0.55 8.29 8.23 3kvvB1 TYR 169 HA 0.03 0.14 0.60 -0.75 4.56 4.57 3kvvB1 TYR 169 HB2 0.02 0.03 0.01 -0.04 3.06 3.07 3kvvB1 TYR 169 HB3 0.01 0.09 0.05 -0.04 2.98 3.10 3kvvB1 TYR 169 HD2 0.01 0.10 -0.13 -0.04 7.15 7.09 3kvvB1 TYR 169 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 3kvvB1 ASP 170 H 0.14 0.04 -0.11 -0.55 8.40 7.92 3kvvB1 ASP 170 HA 0.09 0.21 0.58 -0.75 4.63 4.75 3kvvB1 ASP 170 HB2 0.10 0.05 0.11 -0.04 2.71 2.93 3kvvB1 ASP 170 HB3 0.10 0.03 0.07 -0.04 2.70 2.86 3kvvB1 THR 171 H 0.04 0.58 -0.00 -0.55 8.28 8.35 3kvvB1 THR 171 HA -0.10 0.23 0.84 -0.75 4.39 4.60 3kvvB1 THR 171 HB -0.09 -0.10 0.06 -0.04 4.32 4.15 3kvvB1 THR 171 HG23 -0.11 -0.00 -0.43 -0.04 1.22 0.64 3kvvB1 TYR 172 H 0.04 0.12 0.13 -0.55 8.29 8.04 3kvvB1 TYR 172 HA -0.04 0.14 0.45 -0.75 4.56 4.36 3kvvB1 TYR 172 HB2 -0.07 0.03 0.15 -0.04 3.06 3.13 3kvvB1 TYR 172 HB3 -0.07 -0.11 0.17 -0.04 2.98 2.94 3kvvB1 TYR 172 HD2 -0.03 -0.03 0.00 -0.04 7.15 7.06 3kvvB1 TYR 172 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3kvvB1 SER 173 H 0.01 -0.02 -0.08 -0.55 8.46 7.82 3kvvB1 SER 173 HA -0.35 0.21 0.52 -0.75 4.49 4.12 3kvvB1 SER 173 HB2 -0.06 0.06 0.06 -0.04 3.95 3.96 3kvvB1 SER 173 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 3kvvB1 GLY 174 H -0.02 -0.12 -0.31 -0.55 8.43 7.44 3kvvB1 GLY 174 HA2 0.07 0.19 0.36 -0.51 4.01 4.12 3kvvB1 GLY 174 HA3 0.02 0.12 0.33 -0.51 4.01 3.97 3kvvB1 ARG 175 H 0.03 -0.03 -0.33 -0.55 8.46 7.57 3kvvB1 ARG 175 HA 0.23 0.22 0.65 -0.75 4.34 4.69 3kvvB1 ARG 175 HB2 0.09 -0.03 0.06 -0.04 1.90 1.98 3kvvB1 ARG 175 HB3 0.06 0.16 -0.15 -0.04 1.80 1.83 3kvvB1 ARG 175 HG2 0.02 -0.09 -0.16 -0.04 1.67 1.40 3kvvB1 ARG 175 HG3 0.04 -0.08 -0.31 -0.04 1.67 1.27 3kvvB1 ARG 175 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.08 3kvvB1 ARG 175 HD3 0.02 0.08 -0.07 -0.04 3.22 3.21 3kvvB1 VAL 176 H 0.14 0.29 0.08 -0.55 8.24 8.20 3kvvB1 VAL 176 HA -0.02 0.08 0.84 -0.75 4.13 4.27 3kvvB1 VAL 176 HB -0.02 -0.00 -0.04 -0.04 2.12 2.01 3kvvB1 VAL 176 HG13 0.04 0.05 -0.18 -0.04 0.97 0.84 3kvvB1 VAL 176 HG23 -0.58 -0.02 -0.33 -0.04 0.95 -0.03 3kvvB1 VAL 177 H 0.09 0.09 0.07 -0.55 8.24 7.95 3kvvB1 VAL 177 HA 0.08 0.11 0.36 -0.75 4.13 3.93 3kvvB1 VAL 177 HB 0.11 0.05 0.11 -0.04 2.12 2.35 3kvvB1 VAL 177 HG13 0.29 -0.03 -0.05 -0.04 0.97 1.14 3kvvB1 VAL 177 HG23 0.09 0.00 0.05 -0.04 0.95 1.05 3kvvB1 ARG 178 H 0.07 0.16 0.18 -0.55 8.46 8.32 3kvvB1 ARG 178 HA 0.05 0.11 0.35 -0.75 4.34 4.10 3kvvB1 ARG 178 HB2 0.04 0.04 0.16 -0.04 1.90 2.10 3kvvB1 ARG 178 HB3 0.05 -0.05 0.14 -0.04 1.80 1.90 3kvvB1 ARG 178 HG2 0.01 0.05 -0.24 -0.04 1.67 1.45 3kvvB1 ARG 178 HG3 0.02 0.03 0.03 -0.04 1.67 1.70 3kvvB1 ARG 178 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.13 3kvvB1 ARG 178 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 3kvvB1 HIS 179 H 0.13 0.01 -0.26 -0.55 8.41 7.75 3kvvB1 HIS 179 HA -0.12 0.10 0.28 -0.75 4.63 4.14 3kvvB1 HIS 179 HB2 -0.09 -0.01 0.07 -0.04 3.26 3.19 3kvvB1 HIS 179 HB3 -0.15 -0.06 -0.02 -0.04 3.20 2.92 3kvvB1 HIS 179 HD2 -1.60 -0.04 -0.16 -0.04 6.97 5.13 3kvvB1 HIS 179 HE1 -0.08 0.02 0.00 -0.04 7.75 7.65 3kvvB1 PHE 180 H 0.17 0.44 -0.42 -0.55 8.34 7.98 3kvvB1 PHE 180 HA -0.06 0.21 0.81 -0.75 4.62 4.83 3kvvB1 PHE 180 HB2 0.04 -0.04 -0.02 -0.04 3.15 3.08 3kvvB1 PHE 180 HB3 0.02 0.01 0.12 -0.04 3.06 3.16 3kvvB1 PHE 180 HD2 0.16 -0.04 -0.04 -0.04 7.28 7.32 3kvvB1 PHE 180 HE2 0.24 0.00 -0.02 -0.04 7.38 7.56 3kvvB1 PHE 180 HZ 0.21 0.01 0.01 -0.04 7.32 7.50 3kvvB1 LYS 181 H 0.06 0.39 -0.16 -0.55 8.42 8.15 3kvvB1 LYS 181 HA 0.12 -0.04 0.55 -0.75 4.32 4.20 3kvvB1 LYS 181 HB2 0.03 0.13 0.14 -0.04 1.87 2.13 3kvvB1 LYS 181 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 3kvvB1 LYS 181 HG2 0.10 0.12 -0.26 -0.04 1.46 1.37 3kvvB1 LYS 181 HG3 0.08 -0.05 -0.03 -0.04 1.46 1.42 3kvvB1 LYS 181 HD2 0.21 -0.08 -0.04 -0.04 1.69 1.74 3kvvB1 LYS 181 HD3 0.18 0.06 0.04 -0.04 1.68 1.93 3kvvB1 LYS 181 HE2 0.14 -0.02 0.02 -0.04 2.99 3.09 3kvvB1 LYS 181 HE3 0.23 -0.00 0.02 -0.04 2.99 3.19 3kvvB1 GLY 182 H 0.09 0.12 0.20 -0.55 8.43 8.30 3kvvB1 GLY 182 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 3kvvB1 GLY 182 HA3 -0.04 0.16 0.48 -0.51 4.01 4.09 3kvvB1 SER 183 H 0.00 0.47 -0.36 -0.55 8.46 8.02 3kvvB1 SER 183 HA -0.44 0.11 0.29 -0.75 4.49 3.70 3kvvB1 SER 183 HB2 -0.10 -0.05 0.02 -0.04 3.95 3.78 3kvvB1 SER 183 HB3 -0.07 0.11 0.03 -0.04 3.93 3.96 3kvvB1 MET 184 H 0.08 0.13 -0.10 -0.55 8.47 8.03 3kvvB1 MET 184 HA 0.31 0.06 0.30 -0.75 4.52 4.43 3kvvB1 MET 184 HB2 0.26 0.08 -0.02 -0.04 2.15 2.43 3kvvB1 MET 184 HB3 0.13 -0.02 0.02 -0.04 2.03 2.12 3kvvB1 MET 184 HG2 0.12 0.02 -0.23 -0.04 2.63 2.50 3kvvB1 MET 184 HG3 0.28 -0.04 -0.03 -0.04 2.56 2.73 3kvvB1 MET 184 HE3 0.07 0.02 -0.10 -0.04 2.10 2.04 3kvvB1 GLU 185 H -0.01 0.08 -0.26 -0.55 8.60 7.86 3kvvB1 GLU 185 HA 0.00 0.08 0.46 -0.75 4.29 4.08 3kvvB1 GLU 185 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 3kvvB1 GLU 185 HB3 -0.05 0.08 0.06 -0.04 1.99 2.04 3kvvB1 GLU 185 HG2 -0.05 0.04 -0.21 -0.04 2.34 2.08 3kvvB1 GLU 185 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3kvvB1 GLU 186 H -0.24 0.32 -0.32 -0.55 8.60 7.82 3kvvB1 GLU 186 HA -0.14 0.05 0.50 -0.75 4.29 3.94 3kvvB1 GLU 186 HB2 -0.33 0.06 0.10 -0.04 2.09 1.88 3kvvB1 GLU 186 HB3 -0.79 0.10 0.16 -0.04 1.99 1.42 3kvvB1 GLU 186 HG2 -0.58 -0.02 -0.06 -0.04 2.34 1.64 3kvvB1 GLU 186 HG3 -0.24 -0.04 -0.10 -0.04 2.34 1.93 3kvvB1 TRP 187 H -0.45 0.54 -0.00 -0.55 7.97 7.51 3kvvB1 TRP 187 HA -0.02 0.02 0.43 -0.75 4.62 4.29 3kvvB1 TRP 187 HB2 -0.11 0.10 0.03 -0.04 3.23 3.22 3kvvB1 TRP 187 HB3 -0.11 -0.11 -0.03 -0.04 3.23 2.95 3kvvB1 TRP 187 HD1 0.10 -0.03 -0.14 -0.04 7.22 7.11 3kvvB1 TRP 187 HE1 0.29 0.00 -0.09 -0.04 10.20 10.36 3kvvB1 TRP 187 HE3 -0.01 0.01 -0.06 -0.04 7.59 7.49 3kvvB1 TRP 187 HZ2 0.10 -0.00 -0.05 -0.04 7.44 7.45 3kvvB1 TRP 187 HZ3 0.01 0.03 -0.05 -0.04 7.13 7.07 3kvvB1 TRP 187 HH2 0.02 0.01 -0.05 -0.04 7.19 7.14 3kvvB1 GLN 188 H 0.10 0.58 -0.18 -0.55 8.47 8.42 3kvvB1 GLN 188 HA 0.05 0.11 0.38 -0.75 4.36 4.15 3kvvB1 GLN 188 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 3kvvB1 GLN 188 HB3 0.03 -0.03 0.02 -0.04 2.02 1.99 3kvvB1 GLN 188 HG2 0.02 0.17 0.05 -0.04 2.40 2.60 3kvvB1 GLN 188 HG3 0.06 0.20 0.06 -0.04 2.39 2.67 3kvvB1 GLN 188 HE21 0.03 -0.09 -0.05 -0.04 6.97 6.81 3kvvB1 GLN 188 HE22 0.02 0.49 0.10 -0.04 7.69 8.25 3kvvB1 ALA 189 H 0.02 0.51 -0.18 -0.55 8.40 8.20 3kvvB1 ALA 189 HA 0.02 0.01 0.45 -0.75 4.34 4.06 3kvvB1 ALA 189 HB3 -0.01 0.02 0.14 -0.04 1.41 1.51 3kvvB1 MET 190 H 0.09 0.33 -0.42 -0.55 8.47 7.92 3kvvB1 MET 190 HA 0.06 0.10 0.61 -0.75 4.52 4.53 3kvvB1 MET 190 HB2 0.22 0.02 0.12 -0.04 2.15 2.47 3kvvB1 MET 190 HB3 0.13 -0.08 0.13 -0.04 2.03 2.17 3kvvB1 MET 190 HG2 0.08 -0.02 -0.01 -0.04 2.63 2.64 3kvvB1 MET 190 HG3 0.06 0.11 -0.03 -0.04 2.56 2.67 3kvvB1 MET 190 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 3kvvB1 GLY 191 H 0.06 0.45 -0.48 -0.55 8.43 7.93 3kvvB1 GLY 191 HA2 0.05 0.05 0.25 -0.51 4.01 3.86 3kvvB1 GLY 191 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 3kvvB1 VAL 192 H 0.08 0.36 -0.26 -0.55 8.24 7.86 3kvvB1 VAL 192 HA -0.03 0.02 0.42 -0.75 4.13 3.79 3kvvB1 VAL 192 HB 0.05 0.00 -0.17 -0.04 2.12 1.96 3kvvB1 VAL 192 HG13 -0.24 -0.06 -0.23 -0.04 0.97 0.39 3kvvB1 VAL 192 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 3kvvB1 MET 193 H -0.07 0.57 0.31 -0.55 8.47 8.73 3kvvB1 MET 193 HA -0.09 0.12 0.35 -0.75 4.52 4.15 3kvvB1 MET 193 HB2 -0.06 -0.00 -0.01 -0.04 2.15 2.03 3kvvB1 MET 193 HB3 -0.09 -0.08 -0.09 -0.04 2.03 1.72 3kvvB1 MET 193 HG2 -0.01 0.07 -0.07 -0.04 2.63 2.58 3kvvB1 MET 193 HG3 -0.01 0.06 0.03 -0.04 2.56 2.59 3kvvB1 MET 193 HE3 -0.00 0.02 -0.40 -0.04 2.10 1.68 3kvvB1 ASN 194 H -0.17 0.20 0.08 -0.55 8.53 8.09 3kvvB1 ASN 194 HA -0.13 0.18 0.88 -0.75 4.76 4.94 3kvvB1 ASN 194 HB2 -0.04 0.05 -0.21 -0.04 2.88 2.64 3kvvB1 ASN 194 HB3 -0.08 0.07 -0.57 -0.04 2.79 2.18 3kvvB1 ASN 194 HD21 -0.03 -0.05 -0.34 -0.04 7.03 6.57 3kvvB1 ASN 194 HD22 -0.02 0.04 -0.37 -0.04 7.74 7.35 3kvvB1 TYR 195 H 0.03 0.60 0.33 -0.55 8.29 8.71 3kvvB1 TYR 195 HA -0.09 0.34 1.09 -0.75 4.56 5.15 3kvvB1 TYR 195 HB2 -0.11 -0.02 0.21 -0.04 3.06 3.11 3kvvB1 TYR 195 HB3 -0.12 0.01 0.04 -0.04 2.98 2.87 3kvvB1 TYR 195 HD2 -0.08 0.02 -0.00 -0.04 7.15 7.05 3kvvB1 TYR 195 HE2 0.07 0.04 -0.04 -0.04 6.85 6.89 3kvvB1 GLU 196 H 0.05 0.47 0.33 -0.55 8.60 8.91 3kvvB1 GLU 196 HA 0.04 0.17 0.33 -0.75 4.29 4.08 3kvvB1 GLU 196 HB2 0.02 -0.17 0.27 -0.04 2.09 2.17 3kvvB1 GLU 196 HB3 0.02 0.25 0.21 -0.04 1.99 2.43 3kvvB1 GLU 196 HG2 0.00 0.11 -0.18 -0.04 2.34 2.23 3kvvB1 GLU 196 HG3 -0.00 0.03 -0.25 -0.04 2.34 2.09 3kvvB1 MET 197 H 0.02 0.13 0.19 -0.55 8.47 8.26 3kvvB1 MET 197 HA 0.01 0.22 1.09 -0.75 4.52 5.09 3kvvB1 MET 197 HB2 0.02 -0.05 0.04 -0.04 2.15 2.12 3kvvB1 MET 197 HB3 0.01 0.04 0.15 -0.04 2.03 2.19 3kvvB1 MET 197 HG2 -0.01 0.24 -0.26 -0.04 2.63 2.57 3kvvB1 MET 197 HG3 0.04 -0.12 -0.37 -0.04 2.56 2.07 3kvvB1 MET 197 HE3 0.03 -0.02 -0.32 -0.04 2.10 1.74 3kvvB1 GLU 198 H 0.00 0.01 0.09 -0.55 8.60 8.16 3kvvB1 GLU 198 HA -0.00 0.21 0.95 -0.75 4.29 4.69 3kvvB1 GLU 198 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 3kvvB1 GLU 198 HB3 -0.00 0.10 -0.04 -0.04 1.99 2.01 3kvvB1 GLU 198 HG2 0.01 0.28 -0.08 -0.04 2.34 2.51 3kvvB1 GLU 198 HG3 0.01 -0.03 -0.25 -0.04 2.34 2.02 3kvvB1 SER 199 H -0.01 0.01 -0.04 -0.55 8.46 7.88 3kvvB1 SER 199 HA -0.02 0.17 0.11 -0.75 4.49 3.99 3kvvB1 SER 199 HB2 -0.01 0.14 -0.14 -0.04 3.95 3.89 3kvvB1 SER 199 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.83 3kvvB1 ALA 200 H -0.01 0.03 -0.25 -0.55 8.40 7.61 3kvvB1 ALA 200 HA -0.01 0.18 0.33 -0.75 4.34 4.09 3kvvB1 ALA 200 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 3kvvB1 THR 201 H -0.01 0.02 -0.35 -0.55 8.28 7.39 3kvvB1 THR 201 HA -0.01 0.06 0.34 -0.75 4.39 4.02 3kvvB1 THR 201 HB -0.03 0.13 0.05 -0.04 4.32 4.43 3kvvB1 THR 201 HG23 -0.03 0.09 -0.21 -0.04 1.22 1.03 3kvvB1 LEU 202 H -0.06 0.41 -0.15 -0.55 8.37 8.02 3kvvB1 LEU 202 HA -0.19 0.08 0.25 -0.75 4.35 3.74 3kvvB1 LEU 202 HB2 -0.07 -0.01 -0.04 -0.04 1.64 1.47 3kvvB1 LEU 202 HB3 -0.05 -0.07 0.00 -0.04 1.64 1.49 3kvvB1 LEU 202 HG -0.07 0.04 -0.41 -0.04 1.64 1.16 3kvvB1 LEU 202 HD13 -0.20 0.01 -0.11 -0.04 0.93 0.59 3kvvB1 LEU 202 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.72 3kvvB1 LEU 203 H -0.04 0.69 -0.19 -0.55 8.37 8.28 3kvvB1 LEU 203 HA -0.02 0.04 0.15 -0.75 4.35 3.77 3kvvB1 LEU 203 HB2 0.01 -0.02 -0.14 -0.04 1.64 1.44 3kvvB1 LEU 203 HB3 0.02 0.12 -0.57 -0.04 1.64 1.17 3kvvB1 LEU 203 HG -0.01 0.06 -0.09 -0.04 1.64 1.56 3kvvB1 LEU 203 HD13 0.00 -0.02 -0.32 -0.04 0.93 0.55 3kvvB1 LEU 203 HD23 0.00 -0.01 -0.31 -0.04 0.89 0.53 3kvvB1 THR 204 H -0.03 0.38 -0.29 -0.55 8.28 7.80 3kvvB1 THR 204 HA 0.10 0.11 0.32 -0.75 4.39 4.16 3kvvB1 THR 204 HB -0.00 -0.06 0.10 -0.04 4.32 4.31 3kvvB1 THR 204 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 3kvvB1 MET 205 H -0.26 0.55 -0.12 -0.55 8.47 8.09 3kvvB1 MET 205 HA -0.52 0.07 0.26 -0.75 4.52 3.57 3kvvB1 MET 205 HB2 -1.63 0.00 -0.01 -0.04 2.15 0.47 3kvvB1 MET 205 HB3 -1.27 -0.07 0.02 -0.04 2.03 0.67 3kvvB1 MET 205 HG2 -0.39 0.14 0.06 -0.04 2.63 2.39 3kvvB1 MET 205 HG3 -0.48 0.03 -0.26 -0.04 2.56 1.82 3kvvB1 MET 205 HE3 -0.37 0.03 -0.06 -0.04 2.10 1.66 3kvvB1 CYS 206 H -0.19 0.43 -0.39 -0.55 8.50 7.80 3kvvB1 CYS 206 HA -0.13 0.06 0.41 -0.75 4.58 4.16 3kvvB1 CYS 206 HB2 -0.06 0.04 0.01 -0.04 2.97 2.92 3kvvB1 CYS 206 HB3 -0.00 0.10 -0.32 -0.04 2.97 2.70 3kvvB1 ALA 207 H 0.01 0.64 0.03 -0.55 8.40 8.53 3kvvB1 ALA 207 HA 0.09 0.02 0.45 -0.75 4.34 4.14 3kvvB1 ALA 207 HB3 0.21 0.03 0.17 -0.04 1.41 1.78 3kvvB1 SER 208 H -0.07 0.40 -0.50 -0.55 8.46 7.75 3kvvB1 SER 208 HA -0.04 0.11 0.79 -0.75 4.49 4.60 3kvvB1 SER 208 HB2 -0.38 -0.04 0.13 -0.04 3.95 3.62 3kvvB1 SER 208 HB3 -0.73 -0.05 -0.01 -0.04 3.93 3.09 3kvvB1 GLN 209 H -0.02 0.39 -0.32 -0.55 8.47 7.98 3kvvB1 GLN 209 HA 0.01 0.14 0.83 -0.75 4.36 4.59 3kvvB1 GLN 209 HB2 -0.04 0.04 0.09 -0.04 2.15 2.21 3kvvB1 GLN 209 HB3 0.01 -0.07 0.19 -0.04 2.02 2.11 3kvvB1 GLN 209 HG2 0.04 0.04 -0.06 -0.04 2.40 2.38 3kvvB1 GLN 209 HG3 -0.03 0.06 -0.29 -0.04 2.39 2.08 3kvvB1 GLN 209 HE21 -0.12 -0.13 -0.07 -0.04 6.97 6.61 3kvvB1 GLN 209 HE22 -0.24 0.33 -0.07 -0.04 7.69 7.68 3kvvB1 GLY 210 H 0.04 0.18 -0.04 -0.55 8.43 8.06 3kvvB1 GLY 210 HA2 0.05 -0.03 0.32 -0.51 4.01 3.84 3kvvB1 GLY 210 HA3 0.04 0.02 0.38 -0.51 4.01 3.95 3kvvB1 LEU 211 H 0.03 0.40 -0.05 -0.55 8.37 8.21 3kvvB1 LEU 211 HA 0.09 0.25 0.95 -0.75 4.35 4.89 3kvvB1 LEU 211 HB2 0.03 -0.15 -0.02 -0.04 1.64 1.46 3kvvB1 LEU 211 HB3 0.26 0.03 -0.04 -0.04 1.64 1.85 3kvvB1 LEU 211 HG 0.05 0.09 -0.21 -0.04 1.64 1.53 3kvvB1 LEU 211 HD13 0.00 -0.03 -0.13 -0.04 0.93 0.74 3kvvB1 LEU 211 HD23 0.15 0.03 0.02 -0.04 0.89 1.05 3kvvB1 ARG 212 H 0.12 0.75 0.38 -0.55 8.46 9.16 3kvvB1 ARG 212 HA 0.07 0.07 0.88 -0.75 4.34 4.61 3kvvB1 ARG 212 HB2 0.05 0.06 0.25 -0.04 1.90 2.22 3kvvB1 ARG 212 HB3 0.05 -0.15 0.05 -0.04 1.80 1.71 3kvvB1 ARG 212 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.62 3kvvB1 ARG 212 HG3 0.05 0.16 0.02 -0.04 1.67 1.86 3kvvB1 ARG 212 HD2 0.04 -0.18 0.00 -0.04 3.22 3.04 3kvvB1 ARG 212 HD3 0.04 0.05 0.00 -0.04 3.22 3.27 3kvvB1 ALA 213 H 0.06 0.15 0.27 -0.55 8.40 8.34 3kvvB1 ALA 213 HA 0.12 0.40 0.99 -0.75 4.34 5.10 3kvvB1 ALA 213 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 3kvvB1 GLY 214 H 0.06 0.64 0.41 -0.55 8.43 8.99 3kvvB1 GLY 214 HA2 0.02 0.15 0.68 -0.51 4.01 4.35 3kvvB1 GLY 214 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 3kvvB1 MET 215 H 0.01 0.28 0.12 -0.55 8.47 8.32 3kvvB1 MET 215 HA 0.01 0.23 0.94 -0.75 4.52 4.95 3kvvB1 MET 215 HB2 0.01 0.02 -0.24 -0.04 2.15 1.89 3kvvB1 MET 215 HB3 0.00 0.06 -0.01 -0.04 2.03 2.04 3kvvB1 MET 215 HG2 -0.00 -0.08 -0.19 -0.04 2.63 2.32 3kvvB1 MET 215 HG3 0.00 0.08 -0.51 -0.04 2.56 2.09 3kvvB1 MET 215 HE3 0.00 -0.01 -0.32 -0.04 2.10 1.74 3kvvB1 VAL 216 H 0.01 0.67 0.29 -0.55 8.24 8.67 3kvvB1 VAL 216 HA 0.01 0.36 0.96 -0.75 4.13 4.71 3kvvB1 VAL 216 HB 0.01 -0.02 -0.11 -0.04 2.12 1.96 3kvvB1 VAL 216 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 3kvvB1 VAL 216 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 3kvvB1 ALA 217 H 0.01 0.56 0.29 -0.55 8.40 8.72 3kvvB1 ALA 217 HA 0.01 0.17 0.78 -0.75 4.34 4.55 3kvvB1 ALA 217 HB3 0.01 -0.03 -0.32 -0.04 1.41 1.03 3kvvB1 GLY 218 H 0.01 0.46 0.28 -0.55 8.43 8.63 3kvvB1 GLY 218 HA2 0.01 0.27 0.92 -0.51 4.01 4.70 3kvvB1 GLY 218 HA3 0.01 0.05 0.30 -0.51 4.01 3.87 3kvvB1 VAL 219 H -0.00 0.78 0.24 -0.55 8.24 8.70 3kvvB1 VAL 219 HA -0.00 0.09 0.61 -0.75 4.13 4.07 3kvvB1 VAL 219 HB -0.02 -0.01 0.26 -0.04 2.12 2.31 3kvvB1 VAL 219 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.65 3kvvB1 VAL 219 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 3kvvB1 ILE 220 H 0.01 0.53 0.45 -0.55 8.25 8.69 3kvvB1 ILE 220 HA 0.00 0.19 1.02 -0.75 4.18 4.64 3kvvB1 ILE 220 HB 0.02 0.01 0.14 -0.04 1.89 2.02 3kvvB1 ILE 220 HG12 0.03 -0.03 0.13 -0.04 1.49 1.58 3kvvB1 ILE 220 HG13 0.03 0.04 -0.16 -0.04 1.21 1.08 3kvvB1 ILE 220 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 3kvvB1 ILE 220 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 3kvvB1 VAL 221 H 0.00 0.27 0.30 -0.55 8.24 8.26 3kvvB1 VAL 221 HA 0.01 0.17 0.35 -0.75 4.13 3.90 3kvvB1 VAL 221 HB 0.03 0.09 -0.11 -0.04 2.12 2.08 3kvvB1 VAL 221 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3kvvB1 VAL 221 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 3kvvB1 ASN 222 H -0.00 0.28 0.12 -0.55 8.53 8.38 3kvvB1 ASN 222 HA -0.02 0.23 0.94 -0.75 4.76 5.15 3kvvB1 ASN 222 HB2 -0.03 0.04 -0.01 -0.04 2.88 2.83 3kvvB1 ASN 222 HB3 -0.02 -0.03 0.17 -0.04 2.79 2.88 3kvvB1 ASN 222 HD21 -0.10 0.32 0.01 -0.04 7.03 7.22 3kvvB1 ASN 222 HD22 -0.08 0.49 0.15 -0.04 7.74 8.26 3kvvB1 ARG 223 H 0.01 0.67 0.16 -0.55 8.46 8.74 3kvvB1 ARG 223 HA 0.02 0.05 0.32 -0.75 4.34 3.98 3kvvB1 ARG 223 HB2 0.05 0.04 0.07 -0.04 1.90 2.02 3kvvB1 ARG 223 HB3 0.05 0.01 0.08 -0.04 1.80 1.89 3kvvB1 ARG 223 HG2 0.03 -0.04 -0.03 -0.04 1.67 1.59 3kvvB1 ARG 223 HG3 0.11 0.01 -0.04 -0.04 1.67 1.70 3kvvB1 ARG 223 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 3kvvB1 ARG 223 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.05 3kvvB1 THR 224 H -0.00 -0.00 -0.53 -0.55 8.28 7.19 3kvvB1 THR 224 HA 0.02 0.21 0.71 -0.75 4.39 4.57 3kvvB1 THR 224 HB 0.01 0.00 -0.02 -0.04 4.32 4.27 3kvvB1 THR 224 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.91 3kvvB1 GLN 225 H -0.00 0.18 -0.26 -0.55 8.47 7.85 3kvvB1 GLN 225 HA 0.00 0.20 0.42 -0.75 4.36 4.23 3kvvB1 GLN 225 HB2 -0.00 0.00 0.11 -0.04 2.15 2.22 3kvvB1 GLN 225 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3kvvB1 GLN 225 HG2 -0.00 0.06 -0.05 -0.04 2.40 2.36 3kvvB1 GLN 225 HG3 -0.02 -0.10 -0.12 -0.04 2.39 2.12 3kvvB1 GLN 225 HE21 -0.02 -0.10 -0.12 -0.04 6.97 6.69 3kvvB1 GLN 225 HE22 -0.02 0.28 0.02 -0.04 7.69 7.93 3kvvB1 MET 234 HA 0.00 -0.01 0.23 -0.75 4.52 3.99 3kvvB1 LYS 235 H 0.00 0.29 0.13 -0.55 8.42 8.29 3kvvB1 LYS 235 HA -0.00 0.07 0.49 -0.75 4.32 4.12 3kvvB1 GLN 236 H 0.01 0.17 -0.03 -0.55 8.47 8.07 3kvvB1 GLN 236 HA 0.02 0.12 0.46 -0.75 4.36 4.20 3kvvB1 GLN 236 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 3kvvB1 GLN 236 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 3kvvB1 GLN 236 HG2 0.07 0.03 -0.23 -0.04 2.40 2.23 3kvvB1 GLN 236 HG3 0.05 0.01 0.03 -0.04 2.39 2.44 3kvvB1 GLN 236 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3kvvB1 GLN 236 HE22 0.08 0.02 -0.04 -0.04 7.69 7.71 3kvvB1 THR 237 H 0.02 0.10 -0.23 -0.55 8.28 7.61 3kvvB1 THR 237 HA 0.02 0.12 0.46 -0.75 4.39 4.24 3kvvB1 THR 237 HB 0.01 0.10 0.05 -0.04 4.32 4.43 3kvvB1 THR 237 HG23 -0.00 0.05 -0.18 -0.04 1.22 1.05 3kvvB1 GLU 238 H 0.02 0.46 -0.31 -0.55 8.60 8.22 3kvvB1 GLU 238 HA 0.02 -0.03 0.39 -0.75 4.29 3.91 3kvvB1 GLU 238 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 3kvvB1 GLU 238 HB3 -0.00 0.20 0.17 -0.04 1.99 2.32 3kvvB1 GLU 238 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 3kvvB1 GLU 238 HG3 -0.00 -0.08 -0.01 -0.04 2.34 2.21 3kvvB1 SER 239 H 0.02 0.45 -0.15 -0.55 8.46 8.24 3kvvB1 SER 239 HA -0.01 -0.00 0.34 -0.75 4.49 4.06 3kvvB1 SER 239 HB2 0.02 0.12 0.16 -0.04 3.95 4.20 3kvvB1 SER 239 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.91 3kvvB1 HIS 240 H 0.13 0.45 -0.24 -0.55 8.41 8.20 3kvvB1 HIS 240 HA -0.01 0.06 0.45 -0.75 4.63 4.38 3kvvB1 HIS 240 HB2 -0.00 0.08 0.18 -0.04 3.26 3.48 3kvvB1 HIS 240 HB3 -0.00 0.01 0.06 -0.04 3.20 3.23 3kvvB1 HIS 240 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.88 3kvvB1 HIS 240 HE1 -0.01 0.03 -0.15 -0.04 7.75 7.58 3kvvB1 ALA 241 H 0.10 0.52 -0.01 -0.55 8.40 8.46 3kvvB1 ALA 241 HA 0.07 0.03 0.41 -0.75 4.34 4.09 3kvvB1 ALA 241 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 3kvvB1 VAL 242 H 0.02 0.52 -0.31 -0.55 8.24 7.91 3kvvB1 VAL 242 HA -0.01 -0.03 0.41 -0.75 4.13 3.74 3kvvB1 VAL 242 HB -0.02 0.14 0.10 -0.04 2.12 2.29 3kvvB1 VAL 242 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 3kvvB1 VAL 242 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 3kvvB1 LYS 243 H -0.03 0.51 -0.14 -0.55 8.42 8.21 3kvvB1 LYS 243 HA -0.04 0.03 0.42 -0.75 4.32 3.98 3kvvB1 LYS 243 HB2 -0.09 0.08 0.16 -0.04 1.87 1.98 3kvvB1 LYS 243 HB3 -0.12 0.11 0.13 -0.04 1.79 1.87 3kvvB1 LYS 243 HG2 -0.07 -0.02 -0.08 -0.04 1.46 1.26 3kvvB1 LYS 243 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 3kvvB1 LYS 243 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 3kvvB1 LYS 243 HD3 -0.18 0.02 0.01 -0.04 1.68 1.48 3kvvB1 LYS 243 HE2 -0.08 -0.01 0.00 -0.04 2.99 2.86 3kvvB1 LYS 243 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.88 3kvvB1 ILE 244 H -0.01 0.37 -0.36 -0.55 8.25 7.71 3kvvB1 ILE 244 HA -0.01 0.08 0.32 -0.75 4.18 3.82 3kvvB1 ILE 244 HB 0.02 0.10 0.09 -0.04 1.89 2.06 3kvvB1 ILE 244 HG12 0.02 0.04 -0.12 -0.04 1.49 1.39 3kvvB1 ILE 244 HG13 0.04 0.22 0.02 -0.04 1.21 1.44 3kvvB1 ILE 244 HG23 0.01 -0.04 -0.22 -0.04 0.93 0.63 3kvvB1 ILE 244 HD13 0.09 -0.04 -0.08 -0.04 0.88 0.81 3kvvB1 VAL 245 H -0.00 0.48 -0.16 -0.55 8.24 8.01 3kvvB1 VAL 245 HA -0.00 0.00 0.25 -0.75 4.13 3.63 3kvvB1 VAL 245 HB 0.00 0.03 0.02 -0.04 2.12 2.13 3kvvB1 VAL 245 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.88 3kvvB1 VAL 245 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 3kvvB1 VAL 246 H -0.01 0.54 -0.22 -0.55 8.24 7.99 3kvvB1 VAL 246 HA -0.01 0.01 0.42 -0.75 4.13 3.80 3kvvB1 VAL 246 HB -0.02 0.11 0.10 -0.04 2.12 2.27 3kvvB1 VAL 246 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.76 3kvvB1 VAL 246 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.90 3kvvB1 GLU 247 H -0.02 0.53 -0.18 -0.55 8.60 8.38 3kvvB1 GLU 247 HA -0.02 0.01 0.46 -0.75 4.29 3.99 3kvvB1 GLU 247 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 3kvvB1 GLU 247 HB3 -0.02 0.09 0.14 -0.04 1.99 2.16 3kvvB1 GLU 247 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3kvvB1 GLU 247 HG3 -0.02 -0.03 -0.23 -0.04 2.34 2.03 3kvvB1 ALA 248 H -0.01 0.56 -0.21 -0.55 8.40 8.19 3kvvB1 ALA 248 HA -0.02 0.08 0.37 -0.75 4.34 4.02 3kvvB1 ALA 248 HB3 -0.01 -0.01 -0.13 -0.04 1.41 1.22 3kvvB1 ALA 249 H -0.01 0.52 -0.31 -0.55 8.40 8.04 3kvvB1 ALA 249 HA -0.02 -0.03 0.28 -0.75 4.34 3.82 3kvvB1 ALA 249 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 3kvvB1 ARG 250 H -0.01 0.48 -0.24 -0.55 8.46 8.13 3kvvB1 ARG 250 HA -0.01 0.01 0.35 -0.75 4.34 3.94 3kvvB1 ARG 250 HB2 -0.01 0.20 0.10 -0.04 1.90 2.15 3kvvB1 ARG 250 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.67 3kvvB1 ARG 250 HG2 -0.01 -0.10 -0.01 -0.04 1.67 1.51 3kvvB1 ARG 250 HG3 -0.01 0.31 0.06 -0.04 1.67 1.99 3kvvB1 ARG 250 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3kvvB1 ARG 250 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 3kvvB1 ARG 251 H -0.01 0.38 -0.41 -0.55 8.46 7.87 3kvvB1 ARG 251 HA -0.01 0.03 0.42 -0.75 4.34 4.03 3kvvB1 ARG 251 HB2 -0.02 0.12 0.07 -0.04 1.90 2.03 3kvvB1 ARG 251 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.75 3kvvB1 ARG 251 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.54 3kvvB1 ARG 251 HG3 -0.02 0.26 0.08 -0.04 1.67 1.96 3kvvB1 ARG 251 HD2 -0.02 0.05 0.02 -0.04 3.22 3.23 3kvvB1 ARG 251 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.06 3kvvB1 LEU 252 H -0.01 0.47 -0.56 -0.55 8.37 7.72 3kvvB1 LEU 252 HA -0.01 0.12 0.71 -0.75 4.35 4.41 3kvvB1 LEU 252 HB2 -0.02 0.10 -0.01 -0.04 1.64 1.67 3kvvB1 LEU 252 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 3kvvB1 LEU 252 HG -0.02 0.10 -0.23 -0.04 1.64 1.45 3kvvB1 LEU 252 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 3kvvB1 LEU 252 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.64 3kvvB1 LEU 253 H -0.01 0.31 -0.29 -0.55 8.37 7.83 3kvvB1 LEU 253 HA -0.02 0.07 0.26 -0.75 4.35 3.91 3kvvB1 LEU 253 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 3kvvB1 LEU 253 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 3kvvB1 LEU 253 HG -0.01 0.20 -0.04 -0.04 1.64 1.75 3kvvB1 LEU 253 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 3kvvB1 LEU 253 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73