============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 10 1.000 -1.190 0.931 -1.957 -99.200 -91.000 PHE 26 1.000 -2.197 7.302 0.949 -99.200 -91.000 TRP 39 1.040 -6.314 10.811 3.148 -99.200 -91.000 TRP6 39 1.020 -7.026 8.975 1.780 -99.200 -91.000 TRP 49 1.040 2.001 -16.639 6.574 -99.200 -91.000 TRP6 49 1.020 2.027 -16.499 4.180 -99.200 -91.000 HIS 66 0.900 16.358 10.104 -1.557 -99.200 -91.000 HIS 72 0.900 3.427 0.991 8.505 -99.200 -91.000 PHE 82 1.000 -10.361 -7.568 2.276 -99.200 -91.000 PHE 85 1.000 -7.815 0.488 6.348 -99.200 -91.000 TYR 87 0.840 -10.446 5.468 -1.504 -99.200 -91.000 TYR 119 0.840 -4.302 4.891 -10.356 -99.200 -91.000 TYR 131 0.840 10.856 -14.073 -1.182 -99.200 -91.000 TYR 132 0.840 13.739 -10.864 -0.873 -99.200 -91.000 PHE 138 1.000 16.604 -1.758 -0.291 -99.200 -91.000 TYR 142 0.840 12.206 4.834 -0.682 -99.200 -91.000 PHE 152 1.000 -5.224 5.257 -3.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bvhA2 ALA 1 HA -0.02 -0.05 0.20 -0.75 4.34 3.71 1bvhA2 ALA 1 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 1bvhA2 GLU 2 H -0.03 0.16 0.05 -0.55 8.60 8.23 1bvhA2 GLU 2 HA -0.02 0.16 0.82 -0.75 4.29 4.50 1bvhA2 GLU 2 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 1bvhA2 GLU 2 HB3 -0.04 0.08 0.16 -0.04 1.99 2.15 1bvhA2 GLU 2 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1bvhA2 GLU 2 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.27 1bvhA2 GLN 3 H -0.03 -0.00 -0.46 -0.55 8.47 7.44 1bvhA2 GLN 3 HA -0.03 -0.05 0.30 -0.75 4.36 3.83 1bvhA2 GLN 3 HB2 -0.02 -0.06 -0.50 -0.04 2.15 1.53 1bvhA2 GLN 3 HB3 -0.03 0.21 0.09 -0.04 2.02 2.25 1bvhA2 GLN 3 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 1bvhA2 GLN 3 HG3 -0.02 -0.14 0.15 -0.04 2.39 2.35 1bvhA2 GLN 3 HE21 -0.00 0.05 -0.07 -0.04 6.97 6.90 1bvhA2 GLN 3 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.58 1bvhA2 VAL 4 H -0.04 0.07 0.15 -0.55 8.24 7.87 1bvhA2 VAL 4 HA -0.10 0.09 0.64 -0.75 4.13 4.01 1bvhA2 VAL 4 HB -0.08 0.03 0.12 -0.04 2.12 2.15 1bvhA2 VAL 4 HG13 -0.14 -0.02 0.03 -0.04 0.97 0.80 1bvhA2 VAL 4 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.86 1bvhA2 THR 5 H -0.19 0.09 -0.00 -0.55 8.28 7.63 1bvhA2 THR 5 HA -0.26 0.29 0.54 -0.75 4.39 4.21 1bvhA2 THR 5 HB -0.13 -0.00 -0.05 -0.04 4.32 4.10 1bvhA2 THR 5 HG23 -0.05 0.09 -0.06 -0.04 1.22 1.16 1bvhA2 LYS 6 H -0.76 0.17 0.08 -0.55 8.42 7.35 1bvhA2 LYS 6 HA -0.62 -0.01 0.38 -0.75 4.32 3.32 1bvhA2 LYS 6 HB2 -1.39 0.05 0.20 -0.04 1.87 0.69 1bvhA2 LYS 6 HB3 -4.62 -0.04 -0.02 -0.04 1.79 -2.93 1bvhA2 LYS 6 HG2 -0.44 -0.05 0.08 -0.04 1.46 1.01 1bvhA2 LYS 6 HG3 -0.43 -0.04 0.16 -0.04 1.46 1.12 1bvhA2 LYS 6 HD2 0.53 0.20 0.16 -0.04 1.69 2.55 1bvhA2 LYS 6 HD3 0.43 -0.09 0.12 -0.04 1.68 2.11 1bvhA2 LYS 6 HE2 -0.30 -0.12 0.10 -0.04 2.99 2.62 1bvhA2 LYS 6 HE3 0.02 0.01 0.11 -0.04 2.99 3.09 1bvhA2 SER 7 H -0.62 0.17 0.22 -0.55 8.46 7.69 1bvhA2 SER 7 HA 0.20 -0.03 0.84 -0.75 4.49 4.75 1bvhA2 SER 7 HB2 -0.20 0.17 -0.07 -0.04 3.95 3.81 1bvhA2 SER 7 HB3 -0.22 -0.20 0.23 -0.04 3.93 3.70 1bvhA2 VAL 8 H 0.40 0.33 0.04 -0.55 8.24 8.47 1bvhA2 VAL 8 HA 0.21 0.20 0.98 -0.75 4.13 4.77 1bvhA2 VAL 8 HB 0.68 0.07 -0.06 -0.04 2.12 2.76 1bvhA2 VAL 8 HG13 -0.49 -0.03 -0.09 -0.04 0.97 0.32 1bvhA2 VAL 8 HG23 -0.61 -0.03 -0.20 -0.04 0.95 0.06 1bvhA2 LEU 9 H -0.26 0.44 0.14 -0.55 8.37 8.14 1bvhA2 LEU 9 HA -0.65 0.08 0.84 -0.75 4.35 3.88 1bvhA2 LEU 9 HB2 -2.04 0.01 -0.06 -0.04 1.64 -0.49 1bvhA2 LEU 9 HB3 -0.41 0.21 0.11 -0.04 1.64 1.51 1bvhA2 LEU 9 HG -0.49 0.12 -0.38 -0.04 1.64 0.85 1bvhA2 LEU 9 HD13 -0.63 -0.04 -0.13 -0.04 0.93 0.08 1bvhA2 LEU 9 HD23 -0.38 -0.05 -0.21 -0.04 0.89 0.22 1bvhA2 PHE 10 H -0.22 0.39 0.23 -0.55 8.34 8.19 1bvhA2 PHE 10 HA -0.20 0.33 0.91 -0.75 4.62 4.91 1bvhA2 PHE 10 HB2 -0.23 0.02 0.09 -0.04 3.15 2.98 1bvhA2 PHE 10 HB3 -0.16 -0.09 -0.01 -0.04 3.06 2.76 1bvhA2 PHE 10 HD2 -0.18 -0.02 -0.15 -0.04 7.28 6.89 1bvhA2 PHE 10 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.11 1bvhA2 PHE 10 HZ -0.17 0.31 0.04 -0.04 7.32 7.46 1bvhA2 VAL 11 H 0.18 0.43 0.45 -0.55 8.24 8.75 1bvhA2 VAL 11 HA -0.06 0.32 0.88 -0.75 4.13 4.51 1bvhA2 VAL 11 HB -0.00 -0.10 -0.11 -0.04 2.12 1.87 1bvhA2 VAL 11 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.64 1bvhA2 VAL 11 HG23 -0.14 0.14 -0.54 -0.04 0.95 0.37 1bvhA2 CYS 12 H -0.04 0.38 0.12 -0.55 8.50 8.41 1bvhA2 CYS 12 HA 0.01 -0.09 0.52 -0.75 4.58 4.27 1bvhA2 CYS 12 HB2 0.01 -0.12 0.38 -0.04 2.97 3.21 1bvhA2 CYS 12 HB3 -0.01 -0.08 -0.25 -0.04 2.97 2.58 1bvhA2 LEU 13 H 0.02 0.05 0.15 -0.55 8.37 8.04 1bvhA2 LEU 13 HA -0.06 0.08 0.42 -0.75 4.35 4.04 1bvhA2 LEU 13 HB2 0.07 -0.04 0.19 -0.04 1.64 1.82 1bvhA2 LEU 13 HB3 0.13 0.04 -0.01 -0.04 1.64 1.75 1bvhA2 LEU 13 HG 0.16 -0.13 0.15 -0.04 1.64 1.77 1bvhA2 LEU 13 HD13 -0.14 0.02 0.06 -0.04 0.93 0.83 1bvhA2 LEU 13 HD23 0.34 0.01 0.04 -0.04 0.89 1.24 1bvhA2 GLY 14 H 0.07 0.07 0.18 -0.55 8.43 8.20 1bvhA2 GLY 14 HA2 0.11 0.02 0.30 -0.51 4.01 3.93 1bvhA2 GLY 14 HA3 0.06 0.05 0.40 -0.51 4.01 4.01 1bvhA2 ASN 15 H -0.02 -0.01 -0.08 -0.55 8.53 7.88 1bvhA2 ASN 15 HA -0.01 0.06 0.38 -0.75 4.76 4.44 1bvhA2 ASN 15 HB2 -0.05 0.17 0.06 -0.04 2.88 3.01 1bvhA2 ASN 15 HB3 -0.04 -0.07 0.14 -0.04 2.79 2.78 1bvhA2 ASN 15 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 1bvhA2 ASN 15 HD22 -0.03 0.00 -0.09 -0.04 7.74 7.58 1bvhA2 ILE 16 H -0.00 0.25 0.21 -0.55 8.25 8.16 1bvhA2 ILE 16 HA 0.01 0.27 0.65 -0.75 4.18 4.35 1bvhA2 ILE 16 HB -0.03 0.02 -0.01 -0.04 1.89 1.83 1bvhA2 ILE 16 HG12 0.02 -0.01 -0.20 -0.04 1.49 1.26 1bvhA2 ILE 16 HG13 -0.01 0.07 -0.05 -0.04 1.21 1.18 1bvhA2 ILE 16 HG23 0.02 0.05 -0.16 -0.04 0.93 0.80 1bvhA2 ILE 16 HD13 -0.09 0.02 -0.03 -0.04 0.88 0.74 1bvhA2 CYS 17 H -0.03 0.27 0.16 -0.55 8.50 8.35 1bvhA2 CYS 17 HA -0.01 0.15 0.90 -0.75 4.58 4.88 1bvhA2 CYS 17 HB2 -0.22 -0.03 0.24 -0.04 2.97 2.92 1bvhA2 CYS 17 HB3 -0.18 -0.02 -0.01 -0.04 2.97 2.72 1bvhA2 ARG 18 H 0.01 0.02 -0.05 -0.55 8.46 7.90 1bvhA2 ARG 18 HA 0.06 0.07 0.43 -0.75 4.34 4.15 1bvhA2 ARG 18 HB2 0.08 0.10 -0.24 -0.04 1.90 1.81 1bvhA2 ARG 18 HB3 0.03 0.05 0.12 -0.04 1.80 1.96 1bvhA2 ARG 18 HG2 0.06 -0.08 0.09 -0.04 1.67 1.71 1bvhA2 ARG 18 HG3 0.10 0.08 0.09 -0.04 1.67 1.89 1bvhA2 ARG 18 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1bvhA2 ARG 18 HD3 0.02 -0.09 0.06 -0.04 3.22 3.17 1bvhA2 SER 19 H 0.01 -0.01 -0.01 -0.55 8.46 7.89 1bvhA2 SER 19 HA -0.08 0.08 0.34 -0.75 4.49 4.08 1bvhA2 SER 19 HB2 -0.03 0.05 0.26 -0.04 3.95 4.19 1bvhA2 SER 19 HB3 -0.02 0.01 -0.50 -0.04 3.93 3.38 1bvhA2 PRO 20 HA -0.02 0.12 0.25 -0.51 4.44 4.29 1bvhA2 PRO 20 HB2 0.06 0.07 -0.11 -0.04 2.28 2.26 1bvhA2 PRO 20 HB3 0.11 0.11 -0.01 -0.04 2.02 2.20 1bvhA2 PRO 20 HG2 0.02 0.16 -0.28 -0.04 2.03 1.90 1bvhA2 PRO 20 HG3 0.01 0.14 -0.27 -0.04 2.03 1.87 1bvhA2 PRO 20 HD2 0.01 -0.23 0.02 -0.04 3.68 3.44 1bvhA2 PRO 20 HD3 -0.01 0.27 -0.07 -0.04 3.65 3.80 1bvhA2 ILE 21 H -0.02 -0.12 -0.77 -0.55 8.25 6.80 1bvhA2 ILE 21 HA 0.00 0.09 0.34 -0.75 4.18 3.86 1bvhA2 ILE 21 HB -0.11 -0.00 -0.03 -0.04 1.89 1.71 1bvhA2 ILE 21 HG12 0.05 -0.22 -0.11 -0.04 1.49 1.18 1bvhA2 ILE 21 HG13 0.12 0.03 -0.10 -0.04 1.21 1.23 1bvhA2 ILE 21 HG23 -0.33 0.00 -0.02 -0.04 0.93 0.54 1bvhA2 ILE 21 HD13 0.21 0.01 -0.06 -0.04 0.88 0.99 1bvhA2 ALA 22 H -0.20 0.25 -0.09 -0.55 8.40 7.81 1bvhA2 ALA 22 HA -0.24 0.40 0.39 -0.75 4.34 4.13 1bvhA2 ALA 22 HB3 -0.64 -0.00 0.02 -0.04 1.41 0.74 1bvhA2 GLU 23 H -0.12 0.10 -1.02 -0.55 8.60 7.02 1bvhA2 GLU 23 HA -0.03 0.14 0.46 -0.75 4.29 4.11 1bvhA2 GLU 23 HB2 -0.08 -0.10 0.04 -0.04 2.09 1.90 1bvhA2 GLU 23 HB3 0.12 -0.05 0.07 -0.04 1.99 2.08 1bvhA2 GLU 23 HG2 -0.15 0.05 -0.15 -0.04 2.34 2.05 1bvhA2 GLU 23 HG3 -0.41 -0.09 -0.21 -0.04 2.34 1.59 1bvhA2 ALA 24 H 0.14 0.41 0.10 -0.55 8.40 8.51 1bvhA2 ALA 24 HA 0.12 -0.01 0.26 -0.75 4.34 3.96 1bvhA2 ALA 24 HB3 0.05 0.00 -0.01 -0.04 1.41 1.41 1bvhA2 VAL 25 H -0.02 0.43 -0.55 -0.55 8.24 7.55 1bvhA2 VAL 25 HA -0.04 0.03 0.40 -0.75 4.13 3.77 1bvhA2 VAL 25 HB -0.11 0.06 0.07 -0.04 2.12 2.10 1bvhA2 VAL 25 HG13 -0.14 0.04 0.04 -0.04 0.97 0.87 1bvhA2 VAL 25 HG23 -0.23 -0.08 -0.14 -0.04 0.95 0.46 1bvhA2 PHE 26 H 0.07 0.41 -0.16 -0.55 8.34 8.11 1bvhA2 PHE 26 HA -0.10 -0.07 0.23 -0.75 4.62 3.93 1bvhA2 PHE 26 HB2 -0.07 0.19 0.22 -0.04 3.15 3.44 1bvhA2 PHE 26 HB3 -0.06 0.01 -0.02 -0.04 3.06 2.94 1bvhA2 PHE 26 HD2 -0.10 -0.00 -0.05 -0.04 7.28 7.09 1bvhA2 PHE 26 HE2 -0.59 0.02 -0.07 -0.04 7.38 6.71 1bvhA2 PHE 26 HZ -1.13 0.04 -0.09 -0.04 7.32 6.10 1bvhA2 ARG 27 H 0.12 0.30 -1.02 -0.55 8.46 7.31 1bvhA2 ARG 27 HA 0.14 -0.01 0.36 -0.75 4.34 4.08 1bvhA2 ARG 27 HB2 0.10 0.02 0.12 -0.04 1.90 2.10 1bvhA2 ARG 27 HB3 0.06 0.19 0.10 -0.04 1.80 2.11 1bvhA2 ARG 27 HG2 0.11 -0.00 -0.02 -0.04 1.67 1.72 1bvhA2 ARG 27 HG3 0.12 -0.19 -0.01 -0.04 1.67 1.54 1bvhA2 ARG 27 HD2 0.06 -0.15 -0.00 -0.04 3.22 3.09 1bvhA2 ARG 27 HD3 0.06 0.18 -0.04 -0.04 3.22 3.37 1bvhA2 LYS 28 H 0.03 0.41 0.16 -0.55 8.42 8.46 1bvhA2 LYS 28 HA 0.01 0.02 0.37 -0.75 4.32 3.97 1bvhA2 LYS 28 HB2 0.01 0.02 0.25 -0.04 1.87 2.11 1bvhA2 LYS 28 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1bvhA2 LYS 28 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1bvhA2 LYS 28 HG3 0.02 -0.00 -0.14 -0.04 1.46 1.30 1bvhA2 LYS 28 HD2 0.00 0.11 -0.10 -0.04 1.69 1.67 1bvhA2 LYS 28 HD3 -0.01 -0.05 -0.14 -0.04 1.68 1.45 1bvhA2 LYS 28 HE2 0.01 -0.02 -0.13 -0.04 2.99 2.81 1bvhA2 LYS 28 HE3 0.02 -0.15 -0.18 -0.04 2.99 2.65 1bvhA2 LEU 29 H -0.07 0.57 -0.32 -0.55 8.37 7.99 1bvhA2 LEU 29 HA -0.10 0.01 0.33 -0.75 4.35 3.83 1bvhA2 LEU 29 HB2 -0.41 0.14 -0.07 -0.04 1.64 1.26 1bvhA2 LEU 29 HB3 -0.29 -0.05 -0.05 -0.04 1.64 1.21 1bvhA2 LEU 29 HG -0.13 0.14 -0.11 -0.04 1.64 1.50 1bvhA2 LEU 29 HD13 -0.26 0.00 -0.28 -0.04 0.93 0.35 1bvhA2 LEU 29 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 1bvhA2 VAL 30 H -0.06 0.54 -0.36 -0.55 8.24 7.81 1bvhA2 VAL 30 HA -0.04 0.06 0.47 -0.75 4.13 3.87 1bvhA2 VAL 30 HB -0.01 0.06 0.04 -0.04 2.12 2.17 1bvhA2 VAL 30 HG13 0.13 -0.01 -0.03 -0.04 0.97 1.02 1bvhA2 VAL 30 HG23 0.09 -0.09 -0.29 -0.04 0.95 0.62 1bvhA2 THR 31 H 0.01 0.46 -0.47 -0.55 8.28 7.72 1bvhA2 THR 31 HA 0.05 -0.03 0.86 -0.75 4.39 4.53 1bvhA2 THR 31 HB 0.03 0.04 0.06 -0.04 4.32 4.40 1bvhA2 THR 31 HG23 0.04 -0.04 0.10 -0.04 1.22 1.27 1bvhA2 ASP 32 H 0.01 0.29 -0.51 -0.55 8.40 7.64 1bvhA2 ASP 32 HA 0.01 0.12 0.85 -0.75 4.63 4.86 1bvhA2 ASP 32 HB2 -0.01 0.18 -0.05 -0.04 2.71 2.79 1bvhA2 ASP 32 HB3 -0.01 0.00 0.21 -0.04 2.70 2.86 1bvhA2 GLN 33 H 0.03 -0.08 -0.14 -0.55 8.47 7.74 1bvhA2 GLN 33 HA 0.02 0.07 0.29 -0.75 4.36 3.98 1bvhA2 GLN 33 HB2 0.01 0.21 -0.49 -0.04 2.15 1.84 1bvhA2 GLN 33 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1bvhA2 GLN 33 HG2 0.02 -0.01 0.05 -0.04 2.40 2.42 1bvhA2 GLN 33 HG3 0.03 -0.05 0.11 -0.04 2.39 2.43 1bvhA2 GLN 33 HE21 -0.01 -0.04 0.05 -0.04 6.97 6.93 1bvhA2 GLN 33 HE22 -0.01 -0.07 0.07 -0.04 7.69 7.64 1bvhA2 ASN 34 H 0.04 0.05 0.09 -0.55 8.53 8.16 1bvhA2 ASN 34 HA 0.05 -0.02 0.36 -0.75 4.76 4.41 1bvhA2 ASN 34 HB2 0.03 -0.05 -0.29 -0.04 2.88 2.54 1bvhA2 ASN 34 HB3 0.05 0.11 0.21 -0.04 2.79 3.12 1bvhA2 ASN 34 HD21 0.03 0.05 0.09 -0.04 7.03 7.16 1bvhA2 ASN 34 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1bvhA2 ILE 35 H 0.09 -0.09 -0.47 -0.55 8.25 7.24 1bvhA2 ILE 35 HA 0.19 0.23 0.81 -0.75 4.18 4.66 1bvhA2 ILE 35 HB 0.15 0.11 -0.08 -0.04 1.89 2.03 1bvhA2 ILE 35 HG12 0.21 -0.02 -0.13 -0.04 1.49 1.51 1bvhA2 ILE 35 HG13 0.65 0.02 0.08 -0.04 1.21 1.92 1bvhA2 ILE 35 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 1bvhA2 ILE 35 HD13 0.18 -0.01 -0.06 -0.04 0.88 0.96 1bvhA2 SER 36 H 0.12 -0.19 0.12 -0.55 8.46 7.97 1bvhA2 SER 36 HA 0.21 0.07 0.51 -0.75 4.49 4.53 1bvhA2 SER 36 HB2 0.10 0.04 -0.19 -0.04 3.95 3.86 1bvhA2 SER 36 HB3 0.09 -0.19 0.24 -0.04 3.93 4.02 1bvhA2 ASP 37 H 0.11 0.01 -0.16 -0.55 8.40 7.81 1bvhA2 ASP 37 HA 0.08 0.10 0.45 -0.75 4.63 4.52 1bvhA2 ASP 37 HB2 0.06 -0.02 -0.00 -0.04 2.71 2.71 1bvhA2 ASP 37 HB3 0.04 0.05 0.10 -0.04 2.70 2.86 1bvhA2 ASN 38 H 0.19 0.12 -1.13 -0.55 8.53 7.16 1bvhA2 ASN 38 HA -0.00 0.24 0.91 -0.75 4.76 5.15 1bvhA2 ASN 38 HB2 0.10 -0.07 0.04 -0.04 2.88 2.91 1bvhA2 ASN 38 HB3 -0.07 -0.09 0.26 -0.04 2.79 2.85 1bvhA2 ASN 38 HD21 -0.02 -0.13 0.12 -0.04 7.03 6.96 1bvhA2 ASN 38 HD22 -0.01 -0.19 0.09 -0.04 7.74 7.59 1bvhA2 TRP 39 H 0.20 0.30 -0.12 -0.55 7.97 7.79 1bvhA2 TRP 39 HA 0.05 0.29 0.57 -0.75 4.62 4.77 1bvhA2 TRP 39 HB2 0.13 0.09 -0.04 -0.04 3.23 3.37 1bvhA2 TRP 39 HB3 0.12 -0.17 -0.08 -0.04 3.23 3.06 1bvhA2 TRP 39 HD1 0.13 0.29 -0.08 -0.04 7.22 7.51 1bvhA2 TRP 39 HE1 0.14 -0.05 0.00 -0.04 10.20 10.26 1bvhA2 TRP 39 HE3 0.04 -0.17 -0.29 -0.04 7.59 7.13 1bvhA2 TRP 39 HZ2 0.25 0.26 -0.01 -0.04 7.44 7.90 1bvhA2 TRP 39 HZ3 0.20 -0.06 -0.52 -0.04 7.13 6.70 1bvhA2 TRP 39 HH2 0.71 0.03 -0.08 -0.04 7.19 7.81 1bvhA2 VAL 40 H 0.47 0.25 0.07 -0.55 8.24 8.49 1bvhA2 VAL 40 HA 0.17 0.17 0.88 -0.75 4.13 4.60 1bvhA2 VAL 40 HB 0.00 -0.05 0.28 -0.04 2.12 2.31 1bvhA2 VAL 40 HG13 -0.07 -0.03 0.01 -0.04 0.97 0.84 1bvhA2 VAL 40 HG23 -0.04 0.03 -0.27 -0.04 0.95 0.63 1bvhA2 ILE 41 H 0.18 0.20 -0.05 -0.55 8.25 8.03 1bvhA2 ILE 41 HA -0.10 0.34 0.89 -0.75 4.18 4.56 1bvhA2 ILE 41 HB -0.11 -0.01 0.02 -0.04 1.89 1.75 1bvhA2 ILE 41 HG12 -2.38 0.02 -0.07 -0.04 1.49 -0.98 1bvhA2 ILE 41 HG13 -0.22 -0.12 -0.15 -0.04 1.21 0.68 1bvhA2 ILE 41 HG23 -0.56 -0.01 -0.08 -0.04 0.93 0.24 1bvhA2 ILE 41 HD13 0.08 0.04 -0.11 -0.04 0.88 0.84 1bvhA2 ASP 42 H -0.44 0.47 0.42 -0.55 8.40 8.30 1bvhA2 ASP 42 HA -0.20 0.12 0.74 -0.75 4.63 4.54 1bvhA2 ASP 42 HB2 -0.03 0.10 -0.21 -0.04 2.71 2.52 1bvhA2 ASP 42 HB3 -0.95 0.01 0.04 -0.04 2.70 1.76 1bvhA2 SER 43 H -0.29 0.17 0.21 -0.55 8.46 8.01 1bvhA2 SER 43 HA -0.23 0.17 0.98 -0.75 4.49 4.66 1bvhA2 SER 43 HB2 -0.19 -0.05 0.02 -0.04 3.95 3.69 1bvhA2 SER 43 HB3 -0.39 0.01 -0.10 -0.04 3.93 3.40 1bvhA2 GLY 44 H -0.14 0.20 0.16 -0.55 8.43 8.10 1bvhA2 GLY 44 HA2 -0.17 0.08 0.90 -0.51 4.01 4.31 1bvhA2 GLY 44 HA3 -0.19 0.12 0.38 -0.51 4.01 3.81 1bvhA2 ALA 45 H -0.13 0.01 0.38 -0.55 8.40 8.11 1bvhA2 ALA 45 HA -0.12 0.23 0.88 -0.75 4.34 4.58 1bvhA2 ALA 45 HB3 -0.17 0.06 0.04 -0.04 1.41 1.30 1bvhA2 VAL 46 H -0.12 -0.13 0.24 -0.55 8.24 7.67 1bvhA2 VAL 46 HA -0.05 0.12 0.32 -0.75 4.13 3.76 1bvhA2 VAL 46 HB -0.10 0.11 0.06 -0.04 2.12 2.15 1bvhA2 VAL 46 HG13 0.03 0.01 0.02 -0.04 0.97 1.00 1bvhA2 VAL 46 HG23 -0.03 -0.01 -0.37 -0.04 0.95 0.50 1bvhA2 SER 47 H -0.30 -0.05 -0.55 -0.55 8.46 7.01 1bvhA2 SER 47 HA -0.48 0.23 0.64 -0.75 4.49 4.13 1bvhA2 SER 47 HB2 -2.83 0.06 0.15 -0.04 3.95 1.28 1bvhA2 SER 47 HB3 -1.16 0.17 -0.23 -0.04 3.93 2.68 1bvhA2 ASP 48 H -0.65 0.24 0.11 -0.55 8.40 7.55 1bvhA2 ASP 48 HA -0.12 0.18 0.88 -0.75 4.63 4.82 1bvhA2 ASP 48 HB2 0.10 0.02 0.08 -0.04 2.71 2.87 1bvhA2 ASP 48 HB3 0.07 0.09 0.20 -0.04 2.70 3.02 1bvhA2 TRP 49 H -0.76 0.00 -0.14 -0.55 7.97 6.53 1bvhA2 TRP 49 HA 0.02 0.29 0.74 -0.75 4.62 4.91 1bvhA2 TRP 49 HB2 0.03 -0.01 -0.05 -0.04 3.23 3.16 1bvhA2 TRP 49 HB3 0.03 0.10 0.08 -0.04 3.23 3.40 1bvhA2 TRP 49 HD1 0.02 0.14 -0.31 -0.04 7.22 7.02 1bvhA2 TRP 49 HE1 0.02 0.09 0.03 -0.04 10.20 10.31 1bvhA2 TRP 49 HE3 0.05 -0.01 0.01 -0.04 7.59 7.61 1bvhA2 TRP 49 HZ2 0.03 0.07 0.05 -0.04 7.44 7.54 1bvhA2 TRP 49 HZ3 0.05 -0.03 0.04 -0.04 7.13 7.15 1bvhA2 TRP 49 HH2 0.03 0.03 0.03 -0.04 7.19 7.24 1bvhA2 ASN 50 H -0.07 -0.04 -0.16 -0.55 8.53 7.71 1bvhA2 ASN 50 HA 0.08 0.30 0.70 -0.75 4.76 5.09 1bvhA2 ASN 50 HB2 0.01 0.17 0.09 -0.04 2.88 3.11 1bvhA2 ASN 50 HB3 0.06 -0.02 -0.06 -0.04 2.79 2.73 1bvhA2 ASN 50 HD21 -0.01 -0.09 0.07 -0.04 7.03 6.95 1bvhA2 ASN 50 HD22 -0.23 0.07 0.05 -0.04 7.74 7.59 1bvhA2 VAL 51 H 0.00 0.02 -0.60 -0.55 8.24 7.11 1bvhA2 VAL 51 HA -0.02 0.08 0.20 -0.75 4.13 3.64 1bvhA2 VAL 51 HB 0.01 0.11 0.09 -0.04 2.12 2.29 1bvhA2 VAL 51 HG13 0.00 0.04 0.02 -0.04 0.97 0.99 1bvhA2 VAL 51 HG23 -0.06 -0.09 0.02 -0.04 0.95 0.78 1bvhA2 GLY 52 H 0.01 0.27 0.41 -0.55 8.43 8.57 1bvhA2 GLY 52 HA2 0.02 -0.07 0.32 -0.51 4.01 3.78 1bvhA2 GLY 52 HA3 0.02 0.18 0.84 -0.51 4.01 4.54 1bvhA2 ARG 53 H 0.02 0.28 0.11 -0.55 8.46 8.31 1bvhA2 ARG 53 HA 0.02 0.15 0.85 -0.75 4.34 4.61 1bvhA2 ARG 53 HB2 0.03 0.02 0.19 -0.04 1.90 2.10 1bvhA2 ARG 53 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 1bvhA2 ARG 53 HG2 0.04 0.08 -0.08 -0.04 1.67 1.66 1bvhA2 ARG 53 HG3 0.06 0.04 -0.06 -0.04 1.67 1.67 1bvhA2 ARG 53 HD2 0.08 -0.06 -0.03 -0.04 3.22 3.17 1bvhA2 ARG 53 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 1bvhA2 SER 54 H 0.01 0.18 0.02 -0.55 8.46 8.13 1bvhA2 SER 54 HA 0.00 -0.00 0.31 -0.75 4.49 4.05 1bvhA2 SER 54 HB2 -0.01 0.09 -0.09 -0.04 3.95 3.90 1bvhA2 SER 54 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99 1bvhA2 PRO 55 HA -0.01 0.20 0.57 -0.51 4.44 4.70 1bvhA2 PRO 55 HB2 0.01 -0.02 -0.13 -0.04 2.28 2.10 1bvhA2 PRO 55 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1bvhA2 PRO 55 HG2 -0.01 -0.00 0.00 -0.04 2.03 1.98 1bvhA2 PRO 55 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 1bvhA2 PRO 55 HD2 -0.02 0.09 0.20 -0.04 3.68 3.91 1bvhA2 PRO 55 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 1bvhA2 ASP 56 H -0.06 0.21 0.06 -0.55 8.40 8.07 1bvhA2 ASP 56 HA -0.09 0.18 0.35 -0.75 4.63 4.32 1bvhA2 ASP 56 HB2 -0.19 0.06 0.13 -0.04 2.71 2.67 1bvhA2 ASP 56 HB3 -0.22 -0.24 0.14 -0.04 2.70 2.33 1bvhA2 PRO 57 HA -0.03 0.13 0.36 -0.51 4.44 4.39 1bvhA2 PRO 57 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.19 1bvhA2 PRO 57 HB3 -0.03 0.08 0.12 -0.04 2.02 2.14 1bvhA2 PRO 57 HG2 -0.05 0.05 0.08 -0.04 2.03 2.07 1bvhA2 PRO 57 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 1bvhA2 PRO 57 HD2 -0.10 0.06 0.21 -0.04 3.68 3.80 1bvhA2 PRO 57 HD3 -0.06 0.24 0.19 -0.04 3.65 3.98 1bvhA2 ARG 58 H -0.14 0.02 -0.69 -0.55 8.46 7.09 1bvhA2 ARG 58 HA 0.00 0.18 0.58 -0.75 4.34 4.34 1bvhA2 ARG 58 HB2 -0.48 -0.04 0.06 -0.04 1.90 1.40 1bvhA2 ARG 58 HB3 -0.53 0.01 -0.05 -0.04 1.80 1.19 1bvhA2 ARG 58 HG2 -0.07 0.06 -0.03 -0.04 1.67 1.59 1bvhA2 ARG 58 HG3 -0.20 0.01 -0.02 -0.04 1.67 1.42 1bvhA2 ARG 58 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1bvhA2 ARG 58 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.16 1bvhA2 ALA 59 H -0.05 0.23 -0.06 -0.55 8.40 7.97 1bvhA2 ALA 59 HA 0.30 0.08 0.64 -0.75 4.34 4.61 1bvhA2 ALA 59 HB3 0.19 0.01 0.09 -0.04 1.41 1.66 1bvhA2 VAL 60 H 0.02 0.23 -0.52 -0.55 8.24 7.41 1bvhA2 VAL 60 HA 0.01 0.11 0.61 -0.75 4.13 4.11 1bvhA2 VAL 60 HB -0.01 0.17 -0.19 -0.04 2.12 2.06 1bvhA2 VAL 60 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.90 1bvhA2 VAL 60 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.87 1bvhA2 SER 61 H 0.01 0.26 -0.15 -0.55 8.46 8.04 1bvhA2 SER 61 HA -0.01 0.18 0.56 -0.75 4.49 4.47 1bvhA2 SER 61 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 1bvhA2 SER 61 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1bvhA2 CYS 62 H -0.00 0.01 -0.60 -0.55 8.50 7.37 1bvhA2 CYS 62 HA -0.10 0.19 0.57 -0.75 4.58 4.48 1bvhA2 CYS 62 HB2 -0.01 0.38 0.19 -0.04 2.97 3.48 1bvhA2 CYS 62 HB3 -0.35 -0.08 0.04 -0.04 2.97 2.55 1bvhA2 LEU 63 H -0.10 0.24 -0.09 -0.55 8.37 7.88 1bvhA2 LEU 63 HA 0.02 0.02 0.28 -0.75 4.35 3.93 1bvhA2 LEU 63 HB2 0.29 -0.02 0.04 -0.04 1.64 1.92 1bvhA2 LEU 63 HB3 0.16 0.10 0.15 -0.04 1.64 2.00 1bvhA2 LEU 63 HG 0.06 -0.07 -0.46 -0.04 1.64 1.12 1bvhA2 LEU 63 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1bvhA2 LEU 63 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.79 1bvhA2 ARG 64 H -0.01 0.13 -1.07 -0.55 8.46 6.96 1bvhA2 ARG 64 HA 0.03 -0.07 0.63 -0.75 4.34 4.18 1bvhA2 ARG 64 HB2 0.01 -0.00 0.16 -0.04 1.90 2.03 1bvhA2 ARG 64 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1bvhA2 ARG 64 HG2 -0.00 0.21 0.01 -0.04 1.67 1.84 1bvhA2 ARG 64 HG3 -0.00 0.17 -0.20 -0.04 1.67 1.60 1bvhA2 ARG 64 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 1bvhA2 ARG 64 HD3 -0.00 -0.01 0.07 -0.04 3.22 3.24 1bvhA2 ASN 65 H 0.03 0.11 -0.57 -0.55 8.53 7.54 1bvhA2 ASN 65 HA 0.01 0.18 0.85 -0.75 4.76 5.05 1bvhA2 ASN 65 HB2 -0.01 0.18 -0.02 -0.04 2.88 2.98 1bvhA2 ASN 65 HB3 0.05 -0.10 0.06 -0.04 2.79 2.76 1bvhA2 ASN 65 HD21 -0.00 0.11 0.04 -0.04 7.03 7.13 1bvhA2 ASN 65 HD22 -0.00 -0.06 0.03 -0.04 7.74 7.66 1bvhA2 HIS 66 H 0.14 0.10 0.07 -0.55 8.41 8.18 1bvhA2 HIS 66 HA -0.01 0.14 0.60 -0.75 4.63 4.61 1bvhA2 HIS 66 HB2 0.05 -0.05 0.08 -0.04 3.26 3.30 1bvhA2 HIS 66 HB3 0.06 0.06 -0.04 -0.04 3.20 3.24 1bvhA2 HIS 66 HD2 -0.07 -0.03 -0.14 -0.04 6.97 6.68 1bvhA2 HIS 66 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1bvhA2 GLY 67 H 0.13 0.02 -0.13 -0.55 8.43 7.91 1bvhA2 GLY 67 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 1bvhA2 GLY 67 HA3 0.05 0.20 0.70 -0.51 4.01 4.44 1bvhA2 ILE 68 H 0.05 0.06 0.02 -0.55 8.25 7.82 1bvhA2 ILE 68 HA 0.04 0.18 0.74 -0.75 4.18 4.38 1bvhA2 ILE 68 HB 0.08 0.04 -0.02 -0.04 1.89 1.95 1bvhA2 ILE 68 HG12 0.17 -0.02 -0.60 -0.04 1.49 0.99 1bvhA2 ILE 68 HG13 0.26 -0.17 -0.02 -0.04 1.21 1.23 1bvhA2 ILE 68 HG23 0.05 -0.01 -0.33 -0.04 0.93 0.60 1bvhA2 ILE 68 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1bvhA2 ASN 69 H 0.03 0.06 0.03 -0.55 8.53 8.11 1bvhA2 ASN 69 HA 0.01 -0.02 0.41 -0.75 4.76 4.40 1bvhA2 ASN 69 HB2 0.02 0.28 0.28 -0.04 2.88 3.42 1bvhA2 ASN 69 HB3 0.01 0.00 0.05 -0.04 2.79 2.81 1bvhA2 ASN 69 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 1bvhA2 ASN 69 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 1bvhA2 THR 70 H -0.02 0.11 0.14 -0.55 8.28 7.97 1bvhA2 THR 70 HA 0.01 0.29 0.84 -0.75 4.39 4.78 1bvhA2 THR 70 HB 0.01 0.07 -0.06 -0.04 4.32 4.29 1bvhA2 THR 70 HG23 -0.08 -0.02 -0.05 -0.04 1.22 1.03 1bvhA2 ALA 71 H -0.02 0.16 0.01 -0.55 8.40 8.00 1bvhA2 ALA 71 HA -0.07 0.13 0.59 -0.75 4.34 4.24 1bvhA2 ALA 71 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1bvhA2 HIS 72 H -0.40 0.09 0.05 -0.55 8.41 7.61 1bvhA2 HIS 72 HA 0.01 0.27 0.92 -0.75 4.63 5.07 1bvhA2 HIS 72 HB2 -0.00 0.03 0.11 -0.04 3.26 3.35 1bvhA2 HIS 72 HB3 0.01 0.03 -0.09 -0.04 3.20 3.11 1bvhA2 HIS 72 HD2 -0.00 0.06 -0.16 -0.04 6.97 6.83 1bvhA2 HIS 72 HE1 -0.02 -0.03 -0.16 -0.04 7.75 7.50 1bvhA2 LYS 73 H 0.17 0.20 0.14 -0.55 8.42 8.38 1bvhA2 LYS 73 HA 0.12 0.19 0.88 -0.75 4.32 4.76 1bvhA2 LYS 73 HB2 0.05 0.04 -0.11 -0.04 1.87 1.81 1bvhA2 LYS 73 HB3 0.05 0.00 -0.10 -0.04 1.79 1.70 1bvhA2 LYS 73 HG2 0.03 0.04 -0.05 -0.04 1.46 1.44 1bvhA2 LYS 73 HG3 0.04 -0.14 0.06 -0.04 1.46 1.39 1bvhA2 LYS 73 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.63 1bvhA2 LYS 73 HD3 0.03 0.10 -0.01 -0.04 1.68 1.76 1bvhA2 LYS 73 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1bvhA2 LYS 73 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 1bvhA2 ALA 74 H 0.07 0.15 0.08 -0.55 8.40 8.15 1bvhA2 ALA 74 HA -0.02 0.05 0.58 -0.75 4.34 4.21 1bvhA2 ALA 74 HB3 0.01 -0.04 0.15 -0.04 1.41 1.50 1bvhA2 ARG 75 H -0.06 0.19 0.15 -0.55 8.46 8.18 1bvhA2 ARG 75 HA -0.03 0.17 0.84 -0.75 4.34 4.57 1bvhA2 ARG 75 HB2 -0.02 0.06 -0.15 -0.04 1.90 1.76 1bvhA2 ARG 75 HB3 -0.03 0.04 -0.11 -0.04 1.80 1.66 1bvhA2 ARG 75 HG2 0.00 0.05 -0.02 -0.04 1.67 1.65 1bvhA2 ARG 75 HG3 -0.01 -0.14 0.12 -0.04 1.67 1.60 1bvhA2 ARG 75 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1bvhA2 ARG 75 HD3 0.01 -0.02 -0.30 -0.04 3.22 2.87 1bvhA2 GLN 76 H -0.04 0.21 0.12 -0.55 8.47 8.22 1bvhA2 GLN 76 HA -0.11 -0.14 0.85 -0.75 4.36 4.20 1bvhA2 GLN 76 HB2 -0.10 0.19 0.12 -0.04 2.15 2.32 1bvhA2 GLN 76 HB3 -0.04 0.01 0.14 -0.04 2.02 2.09 1bvhA2 GLN 76 HG2 -0.07 -0.04 -0.17 -0.04 2.40 2.08 1bvhA2 GLN 76 HG3 -0.12 -0.12 -0.32 -0.04 2.39 1.79 1bvhA2 GLN 76 HE21 -0.02 -0.06 -0.16 -0.04 6.97 6.70 1bvhA2 GLN 76 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1bvhA2 VAL 77 H -0.11 -0.40 0.33 -0.55 8.24 7.51 1bvhA2 VAL 77 HA -0.11 0.13 0.40 -0.75 4.13 3.80 1bvhA2 VAL 77 HB -0.18 -0.12 0.21 -0.04 2.12 1.99 1bvhA2 VAL 77 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.93 1bvhA2 VAL 77 HG23 -0.48 0.04 -0.06 -0.04 0.95 0.41 1bvhA2 THR 78 H -0.02 0.13 0.23 -0.55 8.28 8.07 1bvhA2 THR 78 HA 0.10 0.25 0.84 -0.75 4.39 4.83 1bvhA2 THR 78 HB 0.06 -0.10 0.12 -0.04 4.32 4.36 1bvhA2 THR 78 HG23 0.03 0.09 -0.11 -0.04 1.22 1.19 1bvhA2 LYS 79 H 0.12 0.23 0.13 -0.55 8.42 8.35 1bvhA2 LYS 79 HA 0.30 0.10 0.35 -0.75 4.32 4.31 1bvhA2 LYS 79 HB2 0.05 0.08 0.11 -0.04 1.87 2.07 1bvhA2 LYS 79 HB3 0.06 -0.02 0.13 -0.04 1.79 1.93 1bvhA2 LYS 79 HG2 0.08 -0.01 -0.09 -0.04 1.46 1.40 1bvhA2 LYS 79 HG3 0.02 -0.12 0.09 -0.04 1.46 1.41 1bvhA2 LYS 79 HD2 0.02 0.03 0.00 -0.04 1.69 1.71 1bvhA2 LYS 79 HD3 0.04 -0.06 -0.08 -0.04 1.68 1.54 1bvhA2 LYS 79 HE2 0.05 -0.08 -0.39 -0.04 2.99 2.53 1bvhA2 LYS 79 HE3 0.02 0.19 -0.08 -0.04 2.99 3.08 1bvhA2 GLU 80 H 0.08 0.05 -0.26 -0.55 8.60 7.92 1bvhA2 GLU 80 HA 0.04 0.15 0.30 -0.75 4.29 4.02 1bvhA2 GLU 80 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 1bvhA2 GLU 80 HB3 0.02 0.01 -0.08 -0.04 1.99 1.89 1bvhA2 GLU 80 HG2 -0.04 0.04 -0.08 -0.04 2.34 2.22 1bvhA2 GLU 80 HG3 -0.02 0.06 0.00 -0.04 2.34 2.35 1bvhA2 ASP 81 H 0.08 0.04 -0.35 -0.55 8.40 7.62 1bvhA2 ASP 81 HA 0.20 0.05 0.36 -0.75 4.63 4.49 1bvhA2 ASP 81 HB2 -0.10 0.02 0.23 -0.04 2.71 2.82 1bvhA2 ASP 81 HB3 -0.15 0.08 -0.04 -0.04 2.70 2.55 1bvhA2 PHE 82 H 0.18 0.28 -0.28 -0.55 8.34 7.96 1bvhA2 PHE 82 HA 0.07 0.12 0.34 -0.75 4.62 4.40 1bvhA2 PHE 82 HB2 0.02 0.11 0.17 -0.04 3.15 3.40 1bvhA2 PHE 82 HB3 0.03 -0.07 -0.00 -0.04 3.06 2.98 1bvhA2 PHE 82 HD2 0.02 0.09 -0.13 -0.04 7.28 7.22 1bvhA2 PHE 82 HE2 -0.00 -0.04 -0.22 -0.04 7.38 7.07 1bvhA2 PHE 82 HZ -0.01 -0.11 -0.13 -0.04 7.32 7.03 1bvhA2 VAL 83 H 0.19 0.38 -0.03 -0.55 8.24 8.23 1bvhA2 VAL 83 HA 0.07 -0.11 0.36 -0.75 4.13 3.69 1bvhA2 VAL 83 HB 0.06 -0.06 -0.04 -0.04 2.12 2.04 1bvhA2 VAL 83 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1bvhA2 VAL 83 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1bvhA2 THR 84 H 0.02 0.02 -1.17 -0.55 8.28 6.60 1bvhA2 THR 84 HA -0.17 0.05 0.56 -0.75 4.39 4.08 1bvhA2 THR 84 HB -0.21 -0.07 0.22 -0.04 4.32 4.21 1bvhA2 THR 84 HG23 -1.03 -0.04 -0.11 -0.04 1.22 -0.00 1bvhA2 PHE 85 H -0.25 0.15 0.08 -0.55 8.34 7.77 1bvhA2 PHE 85 HA -0.12 -0.07 0.30 -0.75 4.62 3.97 1bvhA2 PHE 85 HB2 -0.12 0.05 0.09 -0.04 3.15 3.13 1bvhA2 PHE 85 HB3 -0.10 -0.09 -0.28 -0.04 3.06 2.55 1bvhA2 PHE 85 HD2 -0.11 0.16 0.10 -0.04 7.28 7.39 1bvhA2 PHE 85 HE2 -0.08 -0.05 -0.13 -0.04 7.38 7.08 1bvhA2 PHE 85 HZ -0.07 -0.07 -0.07 -0.04 7.32 7.07 1bvhA2 ASP 86 H -0.20 0.08 0.33 -0.55 8.40 8.07 1bvhA2 ASP 86 HA 0.00 0.24 0.37 -0.75 4.63 4.49 1bvhA2 ASP 86 HB2 -0.31 -0.03 0.28 -0.04 2.71 2.60 1bvhA2 ASP 86 HB3 -0.53 -0.06 0.09 -0.04 2.70 2.15 1bvhA2 TYR 87 H -0.03 0.23 -0.32 -0.55 8.29 7.62 1bvhA2 TYR 87 HA 0.13 0.13 1.01 -0.75 4.56 5.08 1bvhA2 TYR 87 HB2 0.25 -0.17 0.22 -0.04 3.06 3.32 1bvhA2 TYR 87 HB3 0.40 -0.02 0.04 -0.04 2.98 3.36 1bvhA2 TYR 87 HD2 0.54 0.13 -0.37 -0.04 7.15 7.40 1bvhA2 TYR 87 HE2 0.27 0.05 0.01 -0.04 6.85 7.14 1bvhA2 ILE 88 H 0.13 0.33 0.15 -0.55 8.25 8.31 1bvhA2 ILE 88 HA -0.21 0.35 0.92 -0.75 4.18 4.49 1bvhA2 ILE 88 HB 0.07 0.17 -0.30 -0.04 1.89 1.78 1bvhA2 ILE 88 HG12 -0.17 0.05 0.08 -0.04 1.49 1.42 1bvhA2 ILE 88 HG13 0.03 0.23 -0.36 -0.04 1.21 1.06 1bvhA2 ILE 88 HG23 -0.02 -0.10 -0.22 -0.04 0.93 0.55 1bvhA2 ILE 88 HD13 -0.33 -0.05 -0.21 -0.04 0.88 0.25 1bvhA2 LEU 89 H -0.56 0.35 0.23 -0.55 8.37 7.84 1bvhA2 LEU 89 HA -0.06 0.18 1.15 -0.75 4.35 4.86 1bvhA2 LEU 89 HB2 -0.62 -0.12 -0.02 -0.04 1.64 0.85 1bvhA2 LEU 89 HB3 -0.01 0.23 0.14 -0.04 1.64 1.96 1bvhA2 LEU 89 HG -0.26 -0.16 -0.46 -0.04 1.64 0.71 1bvhA2 LEU 89 HD13 -1.65 -0.01 -0.10 -0.04 0.93 -0.87 1bvhA2 LEU 89 HD23 0.26 0.03 -0.15 -0.04 0.89 0.99 1bvhA2 CYS 90 H 0.06 0.29 0.11 -0.55 8.50 8.41 1bvhA2 CYS 90 HA 0.15 0.24 1.14 -0.75 4.58 5.36 1bvhA2 CYS 90 HB2 0.06 -0.06 0.08 -0.04 2.97 3.00 1bvhA2 CYS 90 HB3 0.04 -0.02 -0.08 -0.04 2.97 2.87 1bvhA2 MET 91 H 0.07 0.36 0.36 -0.55 8.47 8.71 1bvhA2 MET 91 HA 0.05 0.09 0.62 -0.75 4.52 4.53 1bvhA2 MET 91 HB2 0.02 -0.03 0.30 -0.04 2.15 2.40 1bvhA2 MET 91 HB3 0.01 0.06 0.04 -0.04 2.03 2.10 1bvhA2 MET 91 HG2 -0.05 0.01 0.05 -0.04 2.63 2.59 1bvhA2 MET 91 HG3 -0.07 0.02 0.04 -0.04 2.56 2.51 1bvhA2 MET 91 HE3 -0.44 0.02 -0.09 -0.04 2.10 1.55 1bvhA2 ASP 92 H 0.04 0.10 0.10 -0.55 8.40 8.09 1bvhA2 ASP 92 HA 0.04 0.06 0.20 -0.75 4.63 4.17 1bvhA2 ASP 92 HB2 0.03 -0.14 0.04 -0.04 2.71 2.60 1bvhA2 ASP 92 HB3 0.03 0.50 -0.09 -0.04 2.70 3.10 1bvhA2 GLU 93 H 0.03 0.19 0.01 -0.55 8.60 8.29 1bvhA2 GLU 93 HA 0.04 0.06 0.36 -0.75 4.29 3.99 1bvhA2 GLU 93 HB2 0.05 0.12 0.14 -0.04 2.09 2.35 1bvhA2 GLU 93 HB3 0.05 0.00 0.12 -0.04 1.99 2.13 1bvhA2 GLU 93 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 1bvhA2 GLU 93 HG3 0.04 -0.02 -0.18 -0.04 2.34 2.14 1bvhA2 SER 94 H 0.04 0.29 0.35 -0.55 8.46 8.60 1bvhA2 SER 94 HA 0.04 0.17 0.62 -0.75 4.49 4.56 1bvhA2 SER 94 HB2 0.05 0.04 0.24 -0.04 3.95 4.23 1bvhA2 SER 94 HB3 0.04 -0.22 0.24 -0.04 3.93 3.95 1bvhA2 ASN 95 H 0.03 0.42 -0.00 -0.55 8.53 8.43 1bvhA2 ASN 95 HA 0.03 0.01 0.20 -0.75 4.76 4.25 1bvhA2 ASN 95 HB2 0.02 0.04 0.11 -0.04 2.88 3.02 1bvhA2 ASN 95 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 1bvhA2 ASN 95 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1bvhA2 ASN 95 HD22 0.01 0.03 -0.03 -0.04 7.74 7.72 1bvhA2 LEU 96 H 0.04 0.23 0.33 -0.55 8.37 8.43 1bvhA2 LEU 96 HA 0.04 -0.10 0.27 -0.75 4.35 3.81 1bvhA2 LEU 96 HB2 0.03 -0.06 -0.22 -0.04 1.64 1.35 1bvhA2 LEU 96 HB3 0.03 0.12 0.11 -0.04 1.64 1.86 1bvhA2 LEU 96 HG 0.05 -0.06 -0.15 -0.04 1.64 1.43 1bvhA2 LEU 96 HD13 0.04 0.09 -0.24 -0.04 0.93 0.78 1bvhA2 LEU 96 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 1bvhA2 ARG 97 H 0.03 0.06 -0.77 -0.55 8.46 7.23 1bvhA2 ARG 97 HA 0.02 0.28 0.66 -0.75 4.34 4.55 1bvhA2 ARG 97 HB2 0.03 -0.13 -0.13 -0.04 1.90 1.63 1bvhA2 ARG 97 HB3 0.03 -0.00 -0.09 -0.04 1.80 1.69 1bvhA2 ARG 97 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1bvhA2 ARG 97 HG3 0.02 0.05 -0.05 -0.04 1.67 1.65 1bvhA2 ARG 97 HD2 0.02 0.01 -0.04 -0.04 3.22 3.16 1bvhA2 ARG 97 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 1bvhA2 ASP 98 H 0.04 0.03 0.02 -0.55 8.40 7.94 1bvhA2 ASP 98 HA 0.02 0.23 0.59 -0.75 4.63 4.72 1bvhA2 ASP 98 HB2 0.04 0.05 0.06 -0.04 2.71 2.83 1bvhA2 ASP 98 HB3 0.04 -0.08 0.11 -0.04 2.70 2.73 1bvhA2 LEU 99 H 0.05 0.03 -0.07 -0.55 8.37 7.84 1bvhA2 LEU 99 HA 0.12 0.10 0.33 -0.75 4.35 4.14 1bvhA2 LEU 99 HB2 0.08 -0.09 0.01 -0.04 1.64 1.59 1bvhA2 LEU 99 HB3 0.16 0.16 -0.14 -0.04 1.64 1.78 1bvhA2 LEU 99 HG 0.08 -0.09 -0.05 -0.04 1.64 1.54 1bvhA2 LEU 99 HD13 0.04 0.02 -0.17 -0.04 0.93 0.78 1bvhA2 LEU 99 HD23 0.30 0.02 -0.10 -0.04 0.89 1.07 1bvhA2 ASN 100 H 0.04 0.00 -0.75 -0.55 8.53 7.27 1bvhA2 ASN 100 HA 0.02 0.10 0.33 -0.75 4.76 4.45 1bvhA2 ASN 100 HB2 0.03 0.10 0.13 -0.04 2.88 3.09 1bvhA2 ASN 100 HB3 0.01 0.08 -0.01 -0.04 2.79 2.83 1bvhA2 ASN 100 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 1bvhA2 ASN 100 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1bvhA2 ARG 101 H -0.01 0.21 -0.60 -0.55 8.46 7.51 1bvhA2 ARG 101 HA -0.04 0.14 0.64 -0.75 4.34 4.32 1bvhA2 ARG 101 HB2 -0.01 0.11 0.11 -0.04 1.90 2.07 1bvhA2 ARG 101 HB3 -0.02 0.01 0.01 -0.04 1.80 1.75 1bvhA2 ARG 101 HG2 -0.03 -0.06 0.14 -0.04 1.67 1.68 1bvhA2 ARG 101 HG3 -0.01 0.03 0.05 -0.04 1.67 1.69 1bvhA2 ARG 101 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 1bvhA2 ARG 101 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 1bvhA2 LYS 102 H -0.08 0.27 -0.43 -0.55 8.42 7.63 1bvhA2 LYS 102 HA -0.18 0.04 0.47 -0.75 4.32 3.90 1bvhA2 LYS 102 HB2 -0.13 0.13 0.16 -0.04 1.87 1.98 1bvhA2 LYS 102 HB3 -0.75 -0.04 -0.07 -0.04 1.79 0.89 1bvhA2 LYS 102 HG2 -0.02 0.09 -0.07 -0.04 1.46 1.41 1bvhA2 LYS 102 HG3 0.11 -0.11 -0.11 -0.04 1.46 1.31 1bvhA2 LYS 102 HD2 -0.08 0.02 0.00 -0.04 1.69 1.60 1bvhA2 LYS 102 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1bvhA2 LYS 102 HE2 0.32 -0.00 -0.13 -0.04 2.99 3.14 1bvhA2 LYS 102 HE3 -0.08 -0.01 -0.10 -0.04 2.99 2.76 1bvhA2 SER 103 H -0.23 0.33 -0.34 -0.55 8.46 7.68 1bvhA2 SER 103 HA -0.42 0.01 0.43 -0.75 4.49 3.75 1bvhA2 SER 103 HB2 -0.06 0.01 0.03 -0.04 3.95 3.89 1bvhA2 SER 103 HB3 -0.09 0.06 0.06 -0.04 3.93 3.91 1bvhA2 ASN 104 H -0.13 0.13 -0.59 -0.55 8.53 7.39 1bvhA2 ASN 104 HA -0.05 0.10 0.45 -0.75 4.76 4.50 1bvhA2 ASN 104 HB2 -0.06 0.16 0.16 -0.04 2.88 3.10 1bvhA2 ASN 104 HB3 -0.04 -0.02 -0.03 -0.04 2.79 2.66 1bvhA2 ASN 104 HD21 -0.05 -0.10 -0.11 -0.04 7.03 6.74 1bvhA2 ASN 104 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 1bvhA2 GLN 105 H -0.11 0.23 -0.12 -0.55 8.47 7.93 1bvhA2 GLN 105 HA -0.04 0.06 0.39 -0.75 4.36 4.01 1bvhA2 GLN 105 HB2 -0.04 -0.06 0.04 -0.04 2.15 2.04 1bvhA2 GLN 105 HB3 -0.05 -0.02 0.08 -0.04 2.02 2.00 1bvhA2 GLN 105 HG2 -0.09 0.01 0.10 -0.04 2.40 2.38 1bvhA2 GLN 105 HG3 -0.16 0.22 0.07 -0.04 2.39 2.48 1bvhA2 GLN 105 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1bvhA2 GLN 105 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 1bvhA2 VAL 106 H -0.16 0.12 -0.75 -0.55 8.24 6.91 1bvhA2 VAL 106 HA -0.05 -0.11 0.41 -0.75 4.13 3.62 1bvhA2 VAL 106 HB -0.16 0.19 0.14 -0.04 2.12 2.25 1bvhA2 VAL 106 HG13 0.04 -0.04 -0.24 -0.04 0.97 0.68 1bvhA2 VAL 106 HG23 -0.44 -0.05 -0.01 -0.04 0.95 0.41 1bvhA2 LYS 107 H -0.01 0.03 0.12 -0.55 8.42 8.01 1bvhA2 LYS 107 HA -0.01 0.07 0.42 -0.75 4.32 4.04 1bvhA2 LYS 107 HB2 0.00 -0.03 0.17 -0.04 1.87 1.97 1bvhA2 LYS 107 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1bvhA2 LYS 107 HG2 -0.01 0.11 0.12 -0.04 1.46 1.64 1bvhA2 LYS 107 HG3 0.00 -0.07 0.09 -0.04 1.46 1.44 1bvhA2 LYS 107 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1bvhA2 LYS 107 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1bvhA2 LYS 107 HE2 -0.01 0.03 0.02 -0.04 2.99 3.00 1bvhA2 LYS 107 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.95 1bvhA2 ASN 108 H -0.01 0.23 0.27 -0.55 8.53 8.48 1bvhA2 ASN 108 HA -0.00 0.01 0.35 -0.75 4.76 4.36 1bvhA2 ASN 108 HB2 -0.00 -0.13 -0.40 -0.04 2.88 2.31 1bvhA2 ASN 108 HB3 0.00 0.07 0.28 -0.04 2.79 3.10 1bvhA2 ASN 108 HD21 -0.00 -0.05 0.00 -0.04 7.03 6.94 1bvhA2 ASN 108 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1bvhA2 CYS 109 H -0.01 0.26 -0.12 -0.55 8.50 8.09 1bvhA2 CYS 109 HA 0.06 -0.08 0.17 -0.75 4.58 3.98 1bvhA2 CYS 109 HB2 -0.04 -0.12 0.08 -0.04 2.97 2.85 1bvhA2 CYS 109 HB3 -0.03 0.21 0.14 -0.04 2.97 3.25 1bvhA2 ARG 110 H 0.11 -0.02 -0.24 -0.55 8.46 7.76 1bvhA2 ARG 110 HA 0.05 0.12 0.67 -0.75 4.34 4.43 1bvhA2 ARG 110 HB2 0.02 -0.07 0.11 -0.04 1.90 1.92 1bvhA2 ARG 110 HB3 0.03 0.04 -0.10 -0.04 1.80 1.72 1bvhA2 ARG 110 HG2 0.03 -0.05 -0.25 -0.04 1.67 1.36 1bvhA2 ARG 110 HG3 0.02 -0.08 -0.18 -0.04 1.67 1.39 1bvhA2 ARG 110 HD2 -0.02 -0.17 0.04 -0.04 3.22 3.03 1bvhA2 ARG 110 HD3 -0.02 0.04 0.13 -0.04 3.22 3.32 1bvhA2 ALA 111 H 0.17 -0.28 -0.18 -0.55 8.40 7.56 1bvhA2 ALA 111 HA 0.13 0.32 0.56 -0.75 4.34 4.59 1bvhA2 ALA 111 HB3 0.21 -0.05 0.01 -0.04 1.41 1.53 1bvhA2 LYS 112 H 0.19 0.62 0.17 -0.55 8.42 8.84 1bvhA2 LYS 112 HA 0.11 -0.01 0.45 -0.75 4.32 4.12 1bvhA2 LYS 112 HB2 0.22 0.05 0.31 -0.04 1.87 2.42 1bvhA2 LYS 112 HB3 0.12 -0.04 -0.01 -0.04 1.79 1.82 1bvhA2 LYS 112 HG2 0.11 -0.06 0.04 -0.04 1.46 1.51 1bvhA2 LYS 112 HG3 0.10 -0.04 0.02 -0.04 1.46 1.50 1bvhA2 LYS 112 HD2 0.15 0.11 0.07 -0.04 1.69 1.97 1bvhA2 LYS 112 HD3 0.29 0.20 0.23 -0.04 1.68 2.36 1bvhA2 LYS 112 HE2 0.10 -0.09 0.03 -0.04 2.99 2.99 1bvhA2 LYS 112 HE3 0.10 -0.00 0.03 -0.04 2.99 3.08 1bvhA2 ILE 113 H 0.09 0.11 0.19 -0.55 8.25 8.09 1bvhA2 ILE 113 HA 0.07 0.58 1.07 -0.75 4.18 5.15 1bvhA2 ILE 113 HB 0.07 -0.08 -0.03 -0.04 1.89 1.82 1bvhA2 ILE 113 HG12 0.10 0.02 0.10 -0.04 1.49 1.66 1bvhA2 ILE 113 HG13 0.09 -0.06 -0.08 -0.04 1.21 1.11 1bvhA2 ILE 113 HG23 0.11 -0.04 -0.17 -0.04 0.93 0.79 1bvhA2 ILE 113 HD13 0.25 0.05 -0.35 -0.04 0.88 0.79 1bvhA2 GLU 114 H 0.04 0.38 0.31 -0.55 8.60 8.77 1bvhA2 GLU 114 HA 0.05 -0.06 0.44 -0.75 4.29 3.96 1bvhA2 GLU 114 HB2 0.07 0.09 -0.52 -0.04 2.09 1.69 1bvhA2 GLU 114 HB3 0.10 0.05 -0.13 -0.04 1.99 1.97 1bvhA2 GLU 114 HG2 0.03 0.03 -0.01 -0.04 2.34 2.34 1bvhA2 GLU 114 HG3 0.03 -0.17 0.13 -0.04 2.34 2.29 1bvhA2 LEU 115 H 0.04 0.09 0.11 -0.55 8.37 8.07 1bvhA2 LEU 115 HA 0.10 0.03 0.82 -0.75 4.35 4.54 1bvhA2 LEU 115 HB2 0.06 0.20 0.06 -0.04 1.64 1.92 1bvhA2 LEU 115 HB3 0.06 -0.16 -0.07 -0.04 1.64 1.43 1bvhA2 LEU 115 HG 0.03 0.04 0.02 -0.04 1.64 1.69 1bvhA2 LEU 115 HD13 0.02 0.00 0.00 -0.04 0.93 0.92 1bvhA2 LEU 115 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1bvhA2 LEU 116 H 0.15 0.43 0.29 -0.55 8.37 8.69 1bvhA2 LEU 116 HA 0.28 0.06 0.28 -0.75 4.35 4.22 1bvhA2 LEU 116 HB2 0.09 0.04 0.21 -0.04 1.64 1.94 1bvhA2 LEU 116 HB3 0.10 0.05 -0.09 -0.04 1.64 1.66 1bvhA2 LEU 116 HG 0.06 -0.05 0.04 -0.04 1.64 1.65 1bvhA2 LEU 116 HD13 0.26 0.04 -0.02 -0.04 0.93 1.17 1bvhA2 LEU 116 HD23 0.27 0.03 0.05 -0.04 0.89 1.20 1bvhA2 GLY 117 H 0.04 -0.03 -0.36 -0.55 8.43 7.54 1bvhA2 GLY 117 HA2 -0.02 -0.09 0.27 -0.51 4.01 3.66 1bvhA2 GLY 117 HA3 -0.09 0.07 0.34 -0.51 4.01 3.83 1bvhA2 SER 118 H -0.22 0.20 0.20 -0.55 8.46 8.10 1bvhA2 SER 118 HA -0.03 0.11 0.90 -0.75 4.49 4.71 1bvhA2 SER 118 HB2 -0.09 0.01 0.10 -0.04 3.95 3.93 1bvhA2 SER 118 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 1bvhA2 TYR 119 H 0.08 0.08 0.11 -0.55 8.29 8.01 1bvhA2 TYR 119 HA 0.02 0.24 0.87 -0.75 4.56 4.93 1bvhA2 TYR 119 HB2 0.05 -0.07 -0.09 -0.04 3.06 2.91 1bvhA2 TYR 119 HB3 0.03 0.02 0.02 -0.04 2.98 3.01 1bvhA2 TYR 119 HD2 0.06 -0.04 -0.02 -0.04 7.15 7.11 1bvhA2 TYR 119 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.83 1bvhA2 ASP 120 H 0.07 0.01 0.01 -0.55 8.40 7.94 1bvhA2 ASP 120 HA 0.05 0.03 0.31 -0.75 4.63 4.26 1bvhA2 ASP 120 HB2 0.08 0.00 -0.48 -0.04 2.71 2.27 1bvhA2 ASP 120 HB3 0.04 -0.09 -0.07 -0.04 2.70 2.53 1bvhA2 PRO 121 HA 0.02 0.04 0.37 -0.51 4.44 4.35 1bvhA2 PRO 121 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1bvhA2 PRO 121 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1bvhA2 PRO 121 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 1bvhA2 PRO 121 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 1bvhA2 PRO 121 HD2 0.09 -0.25 0.16 -0.04 3.68 3.64 1bvhA2 PRO 121 HD3 0.07 0.23 -0.05 -0.04 3.65 3.86 1bvhA2 GLN 122 H 0.01 0.12 0.18 -0.55 8.47 8.23 1bvhA2 GLN 122 HA 0.01 0.18 0.92 -0.75 4.36 4.71 1bvhA2 GLN 122 HB2 0.01 0.10 0.06 -0.04 2.15 2.27 1bvhA2 GLN 122 HB3 0.01 -0.04 0.21 -0.04 2.02 2.15 1bvhA2 GLN 122 HG2 0.00 -0.00 -0.16 -0.04 2.40 2.20 1bvhA2 GLN 122 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 1bvhA2 GLN 122 HE21 0.00 -0.03 -0.17 -0.04 6.97 6.73 1bvhA2 GLN 122 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.59 1bvhA2 LYS 123 H 0.00 0.33 0.13 -0.55 8.42 8.33 1bvhA2 LYS 123 HA 0.00 0.05 0.46 -0.75 4.32 4.08 1bvhA2 LYS 123 HB2 0.00 0.19 -0.03 -0.04 1.87 1.99 1bvhA2 LYS 123 HB3 0.01 0.03 -0.16 -0.04 1.79 1.62 1bvhA2 LYS 123 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.20 1bvhA2 LYS 123 HG3 0.00 -0.15 0.05 -0.04 1.46 1.32 1bvhA2 LYS 123 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 1bvhA2 LYS 123 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 1bvhA2 LYS 123 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1bvhA2 LYS 123 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1bvhA2 GLN 124 H 0.00 0.17 0.06 -0.55 8.47 8.16 1bvhA2 GLN 124 HA 0.00 0.18 0.67 -0.75 4.36 4.46 1bvhA2 GLN 124 HB2 0.00 0.01 0.22 -0.04 2.15 2.35 1bvhA2 GLN 124 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1bvhA2 GLN 124 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 1bvhA2 GLN 124 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 1bvhA2 GLN 124 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 1bvhA2 GLN 124 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 1bvhA2 LEU 125 H 0.00 0.46 -0.57 -0.55 8.37 7.71 1bvhA2 LEU 125 HA 0.01 0.07 0.56 -0.75 4.35 4.24 1bvhA2 LEU 125 HB2 0.01 -0.04 -0.22 -0.04 1.64 1.35 1bvhA2 LEU 125 HB3 0.01 -0.14 -0.07 -0.04 1.64 1.40 1bvhA2 LEU 125 HG 0.01 0.23 0.31 -0.04 1.64 2.15 1bvhA2 LEU 125 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1bvhA2 LEU 125 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1bvhA2 ILE 126 H 0.01 0.15 0.07 -0.55 8.25 7.93 1bvhA2 ILE 126 HA 0.01 0.34 0.84 -0.75 4.18 4.62 1bvhA2 ILE 126 HB 0.01 0.01 0.04 -0.04 1.89 1.91 1bvhA2 ILE 126 HG12 0.01 0.29 0.10 -0.04 1.49 1.84 1bvhA2 ILE 126 HG13 0.01 -0.08 0.10 -0.04 1.21 1.20 1bvhA2 ILE 126 HG23 0.02 -0.02 0.05 -0.04 0.93 0.93 1bvhA2 ILE 126 HD13 0.03 -0.01 0.12 -0.04 0.88 0.98 1bvhA2 ILE 127 H 0.01 0.18 -0.51 -0.55 8.25 7.38 1bvhA2 ILE 127 HA 0.02 0.04 0.17 -0.75 4.18 3.65 1bvhA2 ILE 127 HB 0.02 0.25 0.20 -0.04 1.89 2.32 1bvhA2 ILE 127 HG12 0.00 -0.01 -0.14 -0.04 1.49 1.30 1bvhA2 ILE 127 HG13 0.01 -0.09 -0.79 -0.04 1.21 0.31 1bvhA2 ILE 127 HG23 0.01 -0.02 0.03 -0.04 0.93 0.91 1bvhA2 ILE 127 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.79 1bvhA2 GLU 128 H 0.02 -0.07 -0.37 -0.55 8.60 7.62 1bvhA2 GLU 128 HA 0.02 -0.08 0.36 -0.75 4.29 3.84 1bvhA2 GLU 128 HB2 0.02 -0.02 0.17 -0.04 2.09 2.21 1bvhA2 GLU 128 HB3 0.02 0.06 0.09 -0.04 1.99 2.11 1bvhA2 GLU 128 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1bvhA2 GLU 128 HG3 0.02 -0.11 0.00 -0.04 2.34 2.21 1bvhA2 ASP 129 H 0.03 0.26 0.26 -0.55 8.40 8.40 1bvhA2 ASP 129 HA 0.03 0.13 0.77 -0.75 4.63 4.80 1bvhA2 ASP 129 HB2 0.03 -0.07 -0.37 -0.04 2.71 2.27 1bvhA2 ASP 129 HB3 0.04 0.04 0.09 -0.04 2.70 2.83 1bvhA2 PRO 130 HA 0.05 -0.06 0.41 -0.51 4.44 4.34 1bvhA2 PRO 130 HB2 0.01 0.02 0.04 -0.04 2.28 2.30 1bvhA2 PRO 130 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1bvhA2 PRO 130 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1bvhA2 PRO 130 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 1bvhA2 PRO 130 HD2 0.02 0.13 0.18 -0.04 3.68 3.96 1bvhA2 PRO 130 HD3 0.02 0.14 -0.05 -0.04 3.65 3.72 1bvhA2 TYR 131 H 0.15 -0.00 0.21 -0.55 8.29 8.10 1bvhA2 TYR 131 HA -0.09 0.00 0.37 -0.75 4.56 4.09 1bvhA2 TYR 131 HB2 -0.19 -0.04 -0.30 -0.04 3.06 2.49 1bvhA2 TYR 131 HB3 -0.46 0.05 0.16 -0.04 2.98 2.69 1bvhA2 TYR 131 HD2 -0.53 0.03 0.07 -0.04 7.15 6.67 1bvhA2 TYR 131 HE2 0.03 0.00 0.02 -0.04 6.85 6.86 1bvhA2 TYR 132 H -1.19 0.09 0.14 -0.55 8.29 6.79 1bvhA2 TYR 132 HA -0.01 0.19 0.71 -0.75 4.56 4.69 1bvhA2 TYR 132 HB2 -0.05 0.06 0.24 -0.04 3.06 3.27 1bvhA2 TYR 132 HB3 -0.14 -0.04 0.07 -0.04 2.98 2.82 1bvhA2 TYR 132 HD2 -0.28 0.02 -0.12 -0.04 7.15 6.74 1bvhA2 TYR 132 HE2 -0.21 -0.00 0.02 -0.04 6.85 6.61 1bvhA2 GLY 133 H -0.02 0.35 -0.60 -0.55 8.43 7.62 1bvhA2 GLY 133 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 1bvhA2 GLY 133 HA3 0.08 -0.05 0.31 -0.51 4.01 3.85 1bvhA2 ASN 134 H 0.11 0.08 0.09 -0.55 8.53 8.26 1bvhA2 ASN 134 HA 0.17 0.11 0.41 -0.75 4.76 4.70 1bvhA2 ASN 134 HB2 0.11 0.13 -0.46 -0.04 2.88 2.62 1bvhA2 ASN 134 HB3 0.08 -0.07 -0.01 -0.04 2.79 2.74 1bvhA2 ASN 134 HD21 0.18 0.06 0.03 -0.04 7.03 7.27 1bvhA2 ASN 134 HD22 0.14 -0.04 0.03 -0.04 7.74 7.83 1bvhA2 ASP 135 H 0.07 0.16 0.12 -0.55 8.40 8.20 1bvhA2 ASP 135 HA 0.06 0.09 0.62 -0.75 4.63 4.65 1bvhA2 ASP 135 HB2 0.04 0.00 0.17 -0.04 2.71 2.88 1bvhA2 ASP 135 HB3 0.04 0.05 -0.01 -0.04 2.70 2.74 1bvhA2 ALA 136 H 0.06 0.22 0.23 -0.55 8.40 8.36 1bvhA2 ALA 136 HA 0.05 -0.05 0.38 -0.75 4.34 3.97 1bvhA2 ALA 136 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1bvhA2 ASP 137 H 0.11 0.21 -0.95 -0.55 8.40 7.22 1bvhA2 ASP 137 HA 0.08 0.18 0.76 -0.75 4.63 4.90 1bvhA2 ASP 137 HB2 0.09 -0.07 -0.13 -0.04 2.71 2.56 1bvhA2 ASP 137 HB3 0.15 0.31 0.02 -0.04 2.70 3.14 1bvhA2 PHE 138 H 0.14 -0.06 -0.37 -0.55 8.34 7.50 1bvhA2 PHE 138 HA 0.02 0.31 0.88 -0.75 4.62 5.08 1bvhA2 PHE 138 HB2 -0.01 0.16 -0.08 -0.04 3.15 3.18 1bvhA2 PHE 138 HB3 -0.01 -0.10 0.07 -0.04 3.06 2.99 1bvhA2 PHE 138 HD2 -0.02 0.03 0.04 -0.04 7.28 7.29 1bvhA2 PHE 138 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 1bvhA2 PHE 138 HZ -0.08 0.19 -0.81 -0.04 7.32 6.57 1bvhA2 GLU 139 H -0.06 0.09 0.08 -0.55 8.60 8.17 1bvhA2 GLU 139 HA -0.54 0.14 0.45 -0.75 4.29 3.59 1bvhA2 GLU 139 HB2 -0.26 0.06 0.09 -0.04 2.09 1.94 1bvhA2 GLU 139 HB3 -0.11 -0.04 0.12 -0.04 1.99 1.92 1bvhA2 GLU 139 HG2 -0.10 0.04 -0.14 -0.04 2.34 2.09 1bvhA2 GLU 139 HG3 -0.18 -0.02 -0.05 -0.04 2.34 2.04 1bvhA2 THR 140 H -0.03 0.07 -0.12 -0.55 8.28 7.65 1bvhA2 THR 140 HA -0.02 0.12 0.34 -0.75 4.39 4.07 1bvhA2 THR 140 HB 0.02 0.07 0.05 -0.04 4.32 4.42 1bvhA2 THR 140 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1bvhA2 VAL 141 H 0.03 0.02 -0.68 -0.55 8.24 7.06 1bvhA2 VAL 141 HA 0.01 0.10 0.31 -0.75 4.13 3.79 1bvhA2 VAL 141 HB 0.12 0.13 -0.03 -0.04 2.12 2.30 1bvhA2 VAL 141 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 1bvhA2 VAL 141 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 1bvhA2 TYR 142 H 0.04 0.48 -0.15 -0.55 8.29 8.11 1bvhA2 TYR 142 HA -0.07 -0.07 0.32 -0.75 4.56 3.98 1bvhA2 TYR 142 HB2 -0.14 -0.05 0.09 -0.04 3.06 2.92 1bvhA2 TYR 142 HB3 -0.28 0.12 0.12 -0.04 2.98 2.89 1bvhA2 TYR 142 HD2 -0.13 0.02 -0.22 -0.04 7.15 6.78 1bvhA2 TYR 142 HE2 -0.14 0.01 -0.04 -0.04 6.85 6.64 1bvhA2 GLN 143 H 0.01 0.30 -0.73 -0.55 8.47 7.50 1bvhA2 GLN 143 HA -0.13 0.09 0.58 -0.75 4.36 4.15 1bvhA2 GLN 143 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 1bvhA2 GLN 143 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 1bvhA2 GLN 143 HG2 0.12 -0.01 -0.09 -0.04 2.40 2.37 1bvhA2 GLN 143 HG3 -0.02 -0.05 -0.08 -0.04 2.39 2.20 1bvhA2 GLN 143 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 1bvhA2 GLN 143 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1bvhA2 GLN 144 H -0.07 0.45 -0.14 -0.55 8.47 8.16 1bvhA2 GLN 144 HA -0.05 0.10 0.63 -0.75 4.36 4.28 1bvhA2 GLN 144 HB2 -0.03 0.16 0.15 -0.04 2.15 2.39 1bvhA2 GLN 144 HB3 -0.04 -0.03 -0.03 -0.04 2.02 1.88 1bvhA2 GLN 144 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1bvhA2 GLN 144 HG3 -0.01 -0.03 -0.03 -0.04 2.39 2.28 1bvhA2 GLN 144 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1bvhA2 GLN 144 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 1bvhA2 CYS 145 H -0.17 0.33 -0.38 -0.55 8.50 7.72 1bvhA2 CYS 145 HA -0.18 0.13 0.59 -0.75 4.58 4.37 1bvhA2 CYS 145 HB2 -0.19 0.14 -0.02 -0.04 2.97 2.87 1bvhA2 CYS 145 HB3 -0.24 -0.01 -0.43 -0.04 2.97 2.25 1bvhA2 VAL 146 H -0.22 0.22 -0.58 -0.55 8.24 7.12 1bvhA2 VAL 146 HA -0.23 0.10 0.35 -0.75 4.13 3.60 1bvhA2 VAL 146 HB -0.13 0.04 0.13 -0.04 2.12 2.12 1bvhA2 VAL 146 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 1bvhA2 VAL 146 HG23 -0.32 0.05 0.08 -0.04 0.95 0.71 1bvhA2 ARG 147 H -0.09 0.26 -0.09 -0.55 8.46 7.99 1bvhA2 ARG 147 HA -0.07 -0.02 0.51 -0.75 4.34 4.00 1bvhA2 ARG 147 HB2 -0.03 0.08 0.08 -0.04 1.90 2.00 1bvhA2 ARG 147 HB3 0.01 0.05 -0.03 -0.04 1.80 1.78 1bvhA2 ARG 147 HG2 -0.01 0.08 0.02 -0.04 1.67 1.72 1bvhA2 ARG 147 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 1bvhA2 ARG 147 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.09 1bvhA2 ARG 147 HD3 -0.02 0.04 0.02 -0.04 3.22 3.21 1bvhA2 CYS 148 H -0.09 0.09 -0.76 -0.55 8.50 7.20 1bvhA2 CYS 148 HA 0.06 0.04 0.24 -0.75 4.58 4.17 1bvhA2 CYS 148 HB2 -0.22 0.14 0.10 -0.04 2.97 2.95 1bvhA2 CYS 148 HB3 -0.46 -0.02 -0.02 -0.04 2.97 2.43 1bvhA2 CYS 149 H -0.08 0.21 -0.79 -0.55 8.50 7.29 1bvhA2 CYS 149 HA 0.34 0.18 0.85 -0.75 4.58 5.19 1bvhA2 CYS 149 HB2 -0.35 -0.05 0.04 -0.04 2.97 2.57 1bvhA2 CYS 149 HB3 0.30 0.18 0.11 -0.04 2.97 3.52 1bvhA2 ARG 150 H -0.13 0.20 0.10 -0.55 8.46 8.08 1bvhA2 ARG 150 HA -0.30 0.15 0.53 -0.75 4.34 3.97 1bvhA2 ARG 150 HB2 -0.16 0.08 0.06 -0.04 1.90 1.84 1bvhA2 ARG 150 HB3 -0.10 -0.17 0.15 -0.04 1.80 1.64 1bvhA2 ARG 150 HG2 -0.13 -0.01 -0.06 -0.04 1.67 1.43 1bvhA2 ARG 150 HG3 -0.13 0.06 -0.01 -0.04 1.67 1.55 1bvhA2 ARG 150 HD2 -0.07 0.04 -0.05 -0.04 3.22 3.10 1bvhA2 ARG 150 HD3 -0.07 -0.08 -0.06 -0.04 3.22 2.97 1bvhA2 ALA 151 H -0.05 0.03 0.21 -0.55 8.40 8.04 1bvhA2 ALA 151 HA -0.07 0.04 0.32 -0.75 4.34 3.88 1bvhA2 ALA 151 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 1bvhA2 PHE 152 H 0.07 0.16 -0.97 -0.55 8.34 7.04 1bvhA2 PHE 152 HA -0.55 0.09 0.49 -0.75 4.62 3.89 1bvhA2 PHE 152 HB2 -0.02 -0.03 -0.05 -0.04 3.15 3.01 1bvhA2 PHE 152 HB3 0.08 0.11 -0.11 -0.04 3.06 3.09 1bvhA2 PHE 152 HD2 0.08 0.09 -0.20 -0.04 7.28 7.21 1bvhA2 PHE 152 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 1bvhA2 PHE 152 HZ 0.31 -0.01 -0.06 -0.04 7.32 7.51 1bvhA2 LEU 153 H -0.05 0.32 -0.26 -0.55 8.37 7.83 1bvhA2 LEU 153 HA -0.11 0.01 0.28 -0.75 4.35 3.78 1bvhA2 LEU 153 HB2 -0.68 0.02 0.09 -0.04 1.64 1.03 1bvhA2 LEU 153 HB3 -0.30 0.03 0.27 -0.04 1.64 1.59 1bvhA2 LEU 153 HG -0.09 0.00 -0.49 -0.04 1.64 1.02 1bvhA2 LEU 153 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.75 1bvhA2 LEU 153 HD23 -0.25 -0.02 -0.12 -0.04 0.89 0.47 1bvhA2 GLU 154 H -0.16 0.43 -0.12 -0.55 8.60 8.21 1bvhA2 GLU 154 HA -0.07 -0.00 0.26 -0.75 4.29 3.73 1bvhA2 GLU 154 HB2 -0.08 -0.00 -0.03 -0.04 2.09 1.94 1bvhA2 GLU 154 HB3 -0.08 -0.06 0.05 -0.04 1.99 1.87 1bvhA2 GLU 154 HG2 -0.14 0.08 -0.02 -0.04 2.34 2.21 1bvhA2 GLU 154 HG3 -0.19 0.03 -0.06 -0.04 2.34 2.08 1bvhA2 LYS 155 H -0.32 0.16 -0.74 -0.55 8.42 6.96 1bvhA2 LYS 155 HA -0.17 -0.02 0.39 -0.75 4.32 3.76 1bvhA2 LYS 155 HB2 -0.56 0.03 0.14 -0.04 1.87 1.44 1bvhA2 LYS 155 HB3 -0.65 0.05 0.16 -0.04 1.79 1.30 1bvhA2 LYS 155 HG2 -0.19 -0.04 0.00 -0.04 1.46 1.19 1bvhA2 LYS 155 HG3 -0.17 -0.01 -0.04 -0.04 1.46 1.20 1bvhA2 LYS 155 HD2 -0.10 0.00 0.04 -0.04 1.69 1.60 1bvhA2 LYS 155 HD3 0.08 -0.00 0.04 -0.04 1.68 1.75 1bvhA2 LYS 155 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1bvhA2 LYS 155 HE3 0.08 -0.04 0.02 -0.04 2.99 3.01 1bvhA2 VAL 156 H -0.52 0.39 -0.02 -0.55 8.24 7.54 1bvhA2 VAL 156 HA -0.08 0.10 0.67 -0.75 4.13 4.06 1bvhA2 VAL 156 HB 0.27 -0.08 0.19 -0.04 2.12 2.46 1bvhA2 VAL 156 HG13 -0.94 -0.02 -0.04 -0.04 0.97 -0.08 1bvhA2 VAL 156 HG23 -0.06 0.04 -0.03 -0.04 0.95 0.86 1bvhA2 ARG 157 H -0.03 0.37 -1.10 -0.55 8.46 7.14 1bvhA2 ARG 157 HA 0.28 0.05 0.33 -0.75 4.34 4.24 1bvhA2 ARG 157 HB2 0.01 -0.14 -0.57 -0.04 1.90 1.17 1bvhA2 ARG 157 HB3 -0.01 0.30 0.12 -0.04 1.80 2.17 1bvhA2 ARG 157 HG2 0.03 -0.02 0.02 -0.04 1.67 1.65 1bvhA2 ARG 157 HG3 0.09 -0.01 -0.00 -0.04 1.67 1.71 1bvhA2 ARG 157 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 1bvhA2 ARG 157 HD3 -0.02 -0.06 -0.11 -0.04 3.22 2.99