============================================================================= 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 -0.786 1.086 -1.847 -99.200 -91.000 PHE 26 1.000 -1.577 8.010 0.239 -99.200 -91.000 TRP 39 1.040 -6.304 11.119 2.288 -99.200 -91.000 TRP6 39 1.020 -6.867 9.134 1.070 -99.200 -91.000 TRP 49 1.040 3.107 -16.448 5.117 -99.200 -91.000 TRP6 49 1.020 4.175 -16.806 3.000 -99.200 -91.000 HIS 66 0.900 12.714 9.631 3.015 -99.200 -91.000 HIS 72 0.900 4.132 0.284 8.595 -99.200 -91.000 PHE 82 1.000 -10.535 -7.878 2.609 -99.200 -91.000 PHE 85 1.000 -7.886 0.841 6.122 -99.200 -91.000 TYR 87 0.840 -10.299 5.324 -1.350 -99.200 -91.000 TYR 119 0.840 -4.706 5.690 -10.393 -99.200 -91.000 TYR 131 0.840 9.938 -12.225 -0.119 -99.200 -91.000 TYR 132 0.840 11.138 -15.747 -6.576 -99.200 -91.000 PHE 138 1.000 16.060 -2.903 -1.033 -99.200 -91.000 TYR 142 0.840 11.963 6.182 -1.881 -99.200 -91.000 PHE 152 1.000 -5.390 5.327 -3.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bvhA4 ALA 1 HA -0.01 -0.02 0.12 -0.75 4.34 3.68 1bvhA4 ALA 1 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1bvhA4 GLU 2 H -0.01 0.10 -0.02 -0.55 8.60 8.12 1bvhA4 GLU 2 HA -0.01 0.14 0.53 -0.75 4.29 4.19 1bvhA4 GLU 2 HB2 -0.01 -0.02 -0.31 -0.04 2.09 1.72 1bvhA4 GLU 2 HB3 -0.00 -0.03 0.19 -0.04 1.99 2.11 1bvhA4 GLU 2 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 1bvhA4 GLU 2 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.35 1bvhA4 GLN 3 H -0.02 0.21 -0.04 -0.55 8.47 8.07 1bvhA4 GLN 3 HA -0.02 0.16 0.83 -0.75 4.36 4.58 1bvhA4 GLN 3 HB2 -0.02 0.08 -0.02 -0.04 2.15 2.15 1bvhA4 GLN 3 HB3 -0.01 0.05 -0.06 -0.04 2.02 1.96 1bvhA4 GLN 3 HG2 -0.02 -0.25 0.03 -0.04 2.40 2.12 1bvhA4 GLN 3 HG3 -0.02 0.05 0.13 -0.04 2.39 2.50 1bvhA4 GLN 3 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 1bvhA4 GLN 3 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 1bvhA4 VAL 4 H -0.04 0.17 0.10 -0.55 8.24 7.92 1bvhA4 VAL 4 HA -0.07 0.15 0.81 -0.75 4.13 4.26 1bvhA4 VAL 4 HB -0.09 0.04 0.04 -0.04 2.12 2.08 1bvhA4 VAL 4 HG13 -0.09 -0.02 -0.02 -0.04 0.97 0.79 1bvhA4 VAL 4 HG23 -0.04 0.00 -0.12 -0.04 0.95 0.75 1bvhA4 THR 5 H -0.13 0.14 0.03 -0.55 8.28 7.76 1bvhA4 THR 5 HA -0.24 0.33 0.88 -0.75 4.39 4.60 1bvhA4 THR 5 HB -0.12 0.04 0.00 -0.04 4.32 4.20 1bvhA4 THR 5 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1bvhA4 LYS 6 H -0.69 0.27 0.03 -0.55 8.42 7.47 1bvhA4 LYS 6 HA -0.36 -0.02 0.35 -0.75 4.32 3.53 1bvhA4 LYS 6 HB2 -2.08 0.15 0.20 -0.04 1.87 0.09 1bvhA4 LYS 6 HB3 -3.67 -0.10 -0.03 -0.04 1.79 -2.05 1bvhA4 LYS 6 HG2 -0.11 -0.02 0.10 -0.04 1.46 1.39 1bvhA4 LYS 6 HG3 -0.06 -0.08 0.13 -0.04 1.46 1.40 1bvhA4 LYS 6 HD2 -0.18 0.11 0.12 -0.04 1.69 1.70 1bvhA4 LYS 6 HD3 0.02 0.11 0.04 -0.04 1.68 1.82 1bvhA4 LYS 6 HE2 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1bvhA4 LYS 6 HE3 -0.14 -0.09 0.00 -0.04 2.99 2.72 1bvhA4 SER 7 H -0.04 0.13 0.19 -0.55 8.46 8.20 1bvhA4 SER 7 HA 0.25 0.15 0.97 -0.75 4.49 5.11 1bvhA4 SER 7 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1bvhA4 SER 7 HB3 -0.12 0.19 -0.02 -0.04 3.93 3.94 1bvhA4 VAL 8 H 0.66 0.42 0.09 -0.55 8.24 8.86 1bvhA4 VAL 8 HA 0.53 0.15 1.07 -0.75 4.13 5.12 1bvhA4 VAL 8 HB 1.08 0.07 -0.00 -0.04 2.12 3.22 1bvhA4 VAL 8 HG13 0.61 -0.04 -0.09 -0.04 0.97 1.42 1bvhA4 VAL 8 HG23 0.05 -0.02 -0.15 -0.04 0.95 0.79 1bvhA4 LEU 9 H -0.16 0.59 0.20 -0.55 8.37 8.45 1bvhA4 LEU 9 HA -0.56 0.27 1.08 -0.75 4.35 4.38 1bvhA4 LEU 9 HB2 -2.11 0.05 -0.10 -0.04 1.64 -0.55 1bvhA4 LEU 9 HB3 -0.40 -0.05 0.04 -0.04 1.64 1.18 1bvhA4 LEU 9 HG -0.42 0.22 -0.20 -0.04 1.64 1.21 1bvhA4 LEU 9 HD13 -0.53 -0.01 -0.13 -0.04 0.93 0.21 1bvhA4 LEU 9 HD23 -0.28 -0.05 -0.15 -0.04 0.89 0.37 1bvhA4 PHE 10 H -0.06 0.30 0.25 -0.55 8.34 8.28 1bvhA4 PHE 10 HA -0.16 0.25 0.75 -0.75 4.62 4.71 1bvhA4 PHE 10 HB2 -0.13 0.00 0.06 -0.04 3.15 3.04 1bvhA4 PHE 10 HB3 -0.13 -0.14 -0.05 -0.04 3.06 2.70 1bvhA4 PHE 10 HD2 -0.08 -0.07 -0.15 -0.04 7.28 6.93 1bvhA4 PHE 10 HE2 -0.17 -0.00 -0.05 -0.04 7.38 7.11 1bvhA4 PHE 10 HZ -0.21 0.45 0.10 -0.04 7.32 7.62 1bvhA4 VAL 11 H 0.16 0.28 0.50 -0.55 8.24 8.63 1bvhA4 VAL 11 HA -0.05 0.26 0.93 -0.75 4.13 4.52 1bvhA4 VAL 11 HB -0.04 -0.14 -0.04 -0.04 2.12 1.86 1bvhA4 VAL 11 HG13 -0.08 -0.06 -0.16 -0.04 0.97 0.63 1bvhA4 VAL 11 HG23 -0.13 0.17 -0.40 -0.04 0.95 0.55 1bvhA4 CYS 12 H -0.04 0.58 0.27 -0.55 8.50 8.75 1bvhA4 CYS 12 HA -0.04 -0.00 0.60 -0.75 4.58 4.39 1bvhA4 CYS 12 HB2 -0.05 0.03 0.09 -0.04 2.97 3.00 1bvhA4 CYS 12 HB3 -0.04 0.04 -0.35 -0.04 2.97 2.58 1bvhA4 LEU 13 H -0.07 0.17 0.11 -0.55 8.37 8.03 1bvhA4 LEU 13 HA -0.16 -0.03 0.43 -0.75 4.35 3.83 1bvhA4 LEU 13 HB2 -0.12 -0.01 0.18 -0.04 1.64 1.65 1bvhA4 LEU 13 HB3 -0.06 -0.02 0.13 -0.04 1.64 1.65 1bvhA4 LEU 13 HG -0.18 0.01 -0.03 -0.04 1.64 1.40 1bvhA4 LEU 13 HD13 -0.54 -0.01 0.05 -0.04 0.93 0.39 1bvhA4 LEU 13 HD23 -0.05 0.03 0.01 -0.04 0.89 0.84 1bvhA4 GLY 14 H 0.01 0.09 -0.16 -0.55 8.43 7.82 1bvhA4 GLY 14 HA2 0.26 0.20 0.73 -0.51 4.01 4.69 1bvhA4 GLY 14 HA3 0.28 -0.12 0.48 -0.51 4.01 4.15 1bvhA4 ASN 15 H 0.08 0.42 0.13 -0.55 8.53 8.62 1bvhA4 ASN 15 HA 0.02 0.09 0.58 -0.75 4.76 4.69 1bvhA4 ASN 15 HB2 -0.01 0.09 -0.08 -0.04 2.88 2.83 1bvhA4 ASN 15 HB3 0.04 0.01 0.03 -0.04 2.79 2.83 1bvhA4 ASN 15 HD21 -0.16 0.06 -0.06 -0.04 7.03 6.83 1bvhA4 ASN 15 HD22 -0.07 -0.06 -0.01 -0.04 7.74 7.56 1bvhA4 ILE 16 H 0.11 -0.16 -0.31 -0.55 8.25 7.34 1bvhA4 ILE 16 HA 0.09 0.14 0.63 -0.75 4.18 4.29 1bvhA4 ILE 16 HB 0.07 0.11 0.05 -0.04 1.89 2.08 1bvhA4 ILE 16 HG12 0.08 0.08 -0.11 -0.04 1.49 1.50 1bvhA4 ILE 16 HG13 0.10 -0.22 -0.09 -0.04 1.21 0.96 1bvhA4 ILE 16 HG23 0.09 0.01 -0.52 -0.04 0.93 0.47 1bvhA4 ILE 16 HD13 0.07 -0.01 -0.28 -0.04 0.88 0.62 1bvhA4 CYS 17 H 0.12 -0.12 -0.16 -0.55 8.50 7.80 1bvhA4 CYS 17 HA 0.10 0.19 0.69 -0.75 4.58 4.81 1bvhA4 CYS 17 HB2 0.01 0.16 -0.10 -0.04 2.97 3.00 1bvhA4 CYS 17 HB3 0.06 -0.18 0.05 -0.04 2.97 2.86 1bvhA4 ARG 18 H 0.32 -0.10 0.16 -0.55 8.46 8.28 1bvhA4 ARG 18 HA 0.29 0.00 0.46 -0.75 4.34 4.33 1bvhA4 ARG 18 HB2 0.05 -0.11 0.28 -0.04 1.90 2.08 1bvhA4 ARG 18 HB3 0.05 0.17 0.32 -0.04 1.80 2.30 1bvhA4 ARG 18 HG2 -0.07 0.17 -0.20 -0.04 1.67 1.52 1bvhA4 ARG 18 HG3 -0.13 -0.05 0.09 -0.04 1.67 1.55 1bvhA4 ARG 18 HD2 -0.15 -0.05 0.02 -0.04 3.22 3.01 1bvhA4 ARG 18 HD3 -0.07 -0.17 0.03 -0.04 3.22 2.97 1bvhA4 SER 19 H -0.00 0.14 -0.06 -0.55 8.46 8.00 1bvhA4 SER 19 HA -0.08 0.06 0.19 -0.75 4.49 3.90 1bvhA4 SER 19 HB2 -0.20 -0.11 0.17 -0.04 3.95 3.78 1bvhA4 SER 19 HB3 -0.39 0.19 0.35 -0.04 3.93 4.04 1bvhA4 PRO 20 HA -0.11 0.10 0.47 -0.51 4.44 4.39 1bvhA4 PRO 20 HB2 -0.05 0.02 0.19 -0.04 2.28 2.40 1bvhA4 PRO 20 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1bvhA4 PRO 20 HG2 0.06 0.05 -0.06 -0.04 2.03 2.04 1bvhA4 PRO 20 HG3 0.04 0.07 -0.29 -0.04 2.03 1.82 1bvhA4 PRO 20 HD2 0.03 0.16 -0.14 -0.04 3.68 3.69 1bvhA4 PRO 20 HD3 0.03 -0.04 -0.04 -0.04 3.65 3.55 1bvhA4 ILE 21 H -0.12 0.60 -0.15 -0.55 8.25 8.04 1bvhA4 ILE 21 HA -0.03 0.12 0.54 -0.75 4.18 4.06 1bvhA4 ILE 21 HB -0.13 0.09 -0.09 -0.04 1.89 1.72 1bvhA4 ILE 21 HG12 0.17 0.05 -0.12 -0.04 1.49 1.55 1bvhA4 ILE 21 HG13 0.08 -0.02 -0.26 -0.04 1.21 0.98 1bvhA4 ILE 21 HG23 -0.23 0.02 -0.06 -0.04 0.93 0.62 1bvhA4 ILE 21 HD13 -0.07 0.00 -0.31 -0.04 0.88 0.46 1bvhA4 ALA 22 H -0.25 0.07 -0.08 -0.55 8.40 7.60 1bvhA4 ALA 22 HA -0.30 0.33 0.39 -0.75 4.34 4.01 1bvhA4 ALA 22 HB3 -0.66 0.02 -0.00 -0.04 1.41 0.72 1bvhA4 GLU 23 H -0.27 0.00 -0.50 -0.55 8.60 7.29 1bvhA4 GLU 23 HA -0.02 0.17 0.41 -0.75 4.29 4.09 1bvhA4 GLU 23 HB2 -0.13 -0.05 -0.05 -0.04 2.09 1.82 1bvhA4 GLU 23 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.84 1bvhA4 GLU 23 HG2 0.03 0.05 -0.24 -0.04 2.34 2.14 1bvhA4 GLU 23 HG3 -0.02 0.00 -0.26 -0.04 2.34 2.01 1bvhA4 ALA 24 H -0.00 0.17 -0.08 -0.55 8.40 7.94 1bvhA4 ALA 24 HA 0.10 0.12 0.26 -0.75 4.34 4.07 1bvhA4 ALA 24 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 1bvhA4 VAL 25 H -0.04 0.27 -0.68 -0.55 8.24 7.24 1bvhA4 VAL 25 HA 0.04 0.01 0.33 -0.75 4.13 3.75 1bvhA4 VAL 25 HB -0.15 0.08 0.04 -0.04 2.12 2.05 1bvhA4 VAL 25 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.71 1bvhA4 VAL 25 HG23 -0.33 -0.10 -0.11 -0.04 0.95 0.37 1bvhA4 PHE 26 H 0.08 0.42 -0.15 -0.55 8.34 8.13 1bvhA4 PHE 26 HA -0.07 -0.08 0.33 -0.75 4.62 4.05 1bvhA4 PHE 26 HB2 -0.02 0.11 0.19 -0.04 3.15 3.39 1bvhA4 PHE 26 HB3 -0.00 0.05 0.04 -0.04 3.06 3.11 1bvhA4 PHE 26 HD2 -0.01 -0.10 0.09 -0.04 7.28 7.22 1bvhA4 PHE 26 HE2 -0.21 -0.00 -0.05 -0.04 7.38 7.08 1bvhA4 PHE 26 HZ -1.29 0.09 -0.08 -0.04 7.32 6.00 1bvhA4 ARG 27 H 0.10 0.41 -0.56 -0.55 8.46 7.85 1bvhA4 ARG 27 HA -0.07 -0.04 0.36 -0.75 4.34 3.84 1bvhA4 ARG 27 HB2 0.05 -0.13 0.07 -0.04 1.90 1.85 1bvhA4 ARG 27 HB3 0.05 0.19 0.15 -0.04 1.80 2.15 1bvhA4 ARG 27 HG2 0.04 0.27 0.10 -0.04 1.67 2.04 1bvhA4 ARG 27 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.52 1bvhA4 ARG 27 HD2 -0.04 -0.11 0.07 -0.04 3.22 3.10 1bvhA4 ARG 27 HD3 0.00 -0.07 0.02 -0.04 3.22 3.13 1bvhA4 LYS 28 H 0.08 0.43 0.04 -0.55 8.42 8.41 1bvhA4 LYS 28 HA 0.06 0.01 0.37 -0.75 4.32 4.00 1bvhA4 LYS 28 HB2 0.12 0.02 0.16 -0.04 1.87 2.13 1bvhA4 LYS 28 HB3 0.13 -0.04 -0.00 -0.04 1.79 1.83 1bvhA4 LYS 28 HG2 0.08 -0.04 0.08 -0.04 1.46 1.53 1bvhA4 LYS 28 HG3 0.14 0.26 0.08 -0.04 1.46 1.91 1bvhA4 LYS 28 HD2 0.14 -0.06 -0.05 -0.04 1.69 1.68 1bvhA4 LYS 28 HD3 0.08 -0.04 0.12 -0.04 1.68 1.80 1bvhA4 LYS 28 HE2 0.13 0.11 -0.00 -0.04 2.99 3.19 1bvhA4 LYS 28 HE3 0.19 -0.06 -0.04 -0.04 2.99 3.03 1bvhA4 LEU 29 H 0.11 0.35 -0.95 -0.55 8.37 7.34 1bvhA4 LEU 29 HA 0.05 0.07 0.55 -0.75 4.35 4.27 1bvhA4 LEU 29 HB2 0.27 0.08 0.21 -0.04 1.64 2.16 1bvhA4 LEU 29 HB3 0.12 -0.05 0.02 -0.04 1.64 1.70 1bvhA4 LEU 29 HG 0.02 0.02 -0.14 -0.04 1.64 1.50 1bvhA4 LEU 29 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1bvhA4 LEU 29 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 1bvhA4 VAL 30 H 0.20 0.47 0.16 -0.55 8.24 8.52 1bvhA4 VAL 30 HA 0.01 0.04 0.27 -0.75 4.13 3.70 1bvhA4 VAL 30 HB -0.37 0.05 -0.02 -0.04 2.12 1.73 1bvhA4 VAL 30 HG13 -0.50 0.03 0.08 -0.04 0.97 0.54 1bvhA4 VAL 30 HG23 -0.01 -0.04 -0.49 -0.04 0.95 0.37 1bvhA4 THR 31 H 0.00 0.55 -0.29 -0.55 8.28 7.99 1bvhA4 THR 31 HA 0.03 -0.18 0.48 -0.75 4.39 3.96 1bvhA4 THR 31 HB 0.03 0.07 -0.01 -0.04 4.32 4.38 1bvhA4 THR 31 HG23 0.03 -0.03 0.03 -0.04 1.22 1.21 1bvhA4 ASP 32 H 0.04 0.36 -0.38 -0.55 8.40 7.88 1bvhA4 ASP 32 HA 0.03 -0.01 0.46 -0.75 4.63 4.36 1bvhA4 ASP 32 HB2 0.04 0.18 0.25 -0.04 2.71 3.15 1bvhA4 ASP 32 HB3 0.03 0.02 0.16 -0.04 2.70 2.87 1bvhA4 GLN 33 H 0.03 0.35 -0.60 -0.55 8.47 7.70 1bvhA4 GLN 33 HA 0.02 0.10 0.70 -0.75 4.36 4.43 1bvhA4 GLN 33 HB2 0.02 -0.03 -0.10 -0.04 2.15 2.00 1bvhA4 GLN 33 HB3 0.03 -0.01 -0.08 -0.04 2.02 1.92 1bvhA4 GLN 33 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 1bvhA4 GLN 33 HG3 0.02 0.03 0.11 -0.04 2.39 2.51 1bvhA4 GLN 33 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1bvhA4 GLN 33 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.55 1bvhA4 ASN 34 H 0.04 0.30 -0.20 -0.55 8.53 8.13 1bvhA4 ASN 34 HA 0.04 -0.04 0.38 -0.75 4.76 4.39 1bvhA4 ASN 34 HB2 0.03 0.03 -0.50 -0.04 2.88 2.40 1bvhA4 ASN 34 HB3 0.04 0.02 0.44 -0.04 2.79 3.25 1bvhA4 ASN 34 HD21 0.03 0.02 0.05 -0.04 7.03 7.08 1bvhA4 ASN 34 HD22 0.03 -0.05 0.03 -0.04 7.74 7.70 1bvhA4 ILE 35 H 0.07 0.33 0.07 -0.55 8.25 8.17 1bvhA4 ILE 35 HA 0.16 0.20 0.70 -0.75 4.18 4.48 1bvhA4 ILE 35 HB 0.35 0.07 0.07 -0.04 1.89 2.33 1bvhA4 ILE 35 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.34 1bvhA4 ILE 35 HG13 0.15 -0.02 -0.32 -0.04 1.21 0.98 1bvhA4 ILE 35 HG23 0.10 0.06 -0.48 -0.04 0.93 0.56 1bvhA4 ILE 35 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.71 1bvhA4 SER 36 H 0.08 0.08 -0.01 -0.55 8.46 8.07 1bvhA4 SER 36 HA 0.13 0.13 0.42 -0.75 4.49 4.41 1bvhA4 SER 36 HB2 0.04 0.08 0.08 -0.04 3.95 4.11 1bvhA4 SER 36 HB3 0.04 -0.06 0.02 -0.04 3.93 3.89 1bvhA4 ASP 37 H 0.08 0.05 -0.20 -0.55 8.40 7.78 1bvhA4 ASP 37 HA 0.05 0.06 0.35 -0.75 4.63 4.34 1bvhA4 ASP 37 HB2 0.03 0.02 0.04 -0.04 2.71 2.77 1bvhA4 ASP 37 HB3 0.04 -0.04 0.06 -0.04 2.70 2.72 1bvhA4 ASN 38 H 0.15 0.12 -0.94 -0.55 8.53 7.31 1bvhA4 ASN 38 HA -0.02 0.16 0.84 -0.75 4.76 4.99 1bvhA4 ASN 38 HB2 0.06 -0.09 0.06 -0.04 2.88 2.86 1bvhA4 ASN 38 HB3 -0.10 0.04 0.41 -0.04 2.79 3.09 1bvhA4 ASN 38 HD21 0.00 -0.03 0.08 -0.04 7.03 7.04 1bvhA4 ASN 38 HD22 -0.01 -0.14 0.02 -0.04 7.74 7.56 1bvhA4 TRP 39 H 0.15 0.46 -0.18 -0.55 7.97 7.85 1bvhA4 TRP 39 HA 0.05 0.19 0.63 -0.75 4.62 4.74 1bvhA4 TRP 39 HB2 -0.04 0.08 -0.00 -0.04 3.23 3.23 1bvhA4 TRP 39 HB3 -0.11 -0.15 -0.10 -0.04 3.23 2.82 1bvhA4 TRP 39 HD1 0.03 0.19 -0.09 -0.04 7.22 7.31 1bvhA4 TRP 39 HE1 0.06 0.08 0.03 -0.04 10.20 10.33 1bvhA4 TRP 39 HE3 0.12 -0.07 -0.25 -0.04 7.59 7.35 1bvhA4 TRP 39 HZ2 -0.04 0.44 0.11 -0.04 7.44 7.91 1bvhA4 TRP 39 HZ3 0.63 -0.08 -0.33 -0.04 7.13 7.30 1bvhA4 TRP 39 HH2 -0.17 -0.00 -0.03 -0.04 7.19 6.95 1bvhA4 VAL 40 H 0.28 0.44 0.05 -0.55 8.24 8.46 1bvhA4 VAL 40 HA 0.18 0.20 0.97 -0.75 4.13 4.72 1bvhA4 VAL 40 HB 0.16 -0.06 0.29 -0.04 2.12 2.46 1bvhA4 VAL 40 HG13 0.11 -0.00 -0.04 -0.04 0.97 1.00 1bvhA4 VAL 40 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1bvhA4 ILE 41 H 0.14 0.23 -0.01 -0.55 8.25 8.06 1bvhA4 ILE 41 HA 0.17 0.29 0.84 -0.75 4.18 4.73 1bvhA4 ILE 41 HB -0.07 0.02 0.02 -0.04 1.89 1.83 1bvhA4 ILE 41 HG12 -1.03 -0.03 -0.10 -0.04 1.49 0.30 1bvhA4 ILE 41 HG13 0.05 -0.07 -0.23 -0.04 1.21 0.92 1bvhA4 ILE 41 HG23 0.09 -0.04 -0.11 -0.04 0.93 0.84 1bvhA4 ILE 41 HD13 -0.47 0.03 -0.12 -0.04 0.88 0.27 1bvhA4 ASP 42 H -0.17 0.41 0.37 -0.55 8.40 8.46 1bvhA4 ASP 42 HA -0.04 0.09 0.72 -0.75 4.63 4.64 1bvhA4 ASP 42 HB2 -0.44 0.06 -0.03 -0.04 2.71 2.26 1bvhA4 ASP 42 HB3 -0.13 0.01 -0.03 -0.04 2.70 2.51 1bvhA4 SER 43 H -0.17 0.20 0.16 -0.55 8.46 8.11 1bvhA4 SER 43 HA -0.12 0.39 1.04 -0.75 4.49 5.05 1bvhA4 SER 43 HB2 -0.13 -0.08 0.01 -0.04 3.95 3.71 1bvhA4 SER 43 HB3 -0.18 -0.07 -0.08 -0.04 3.93 3.56 1bvhA4 GLY 44 H -0.10 0.36 0.32 -0.55 8.43 8.46 1bvhA4 GLY 44 HA2 -0.06 -0.01 0.69 -0.51 4.01 4.11 1bvhA4 GLY 44 HA3 -0.10 0.17 0.28 -0.51 4.01 3.86 1bvhA4 ALA 45 H -0.04 0.28 -0.01 -0.55 8.40 8.09 1bvhA4 ALA 45 HA -0.06 0.11 0.87 -0.75 4.34 4.50 1bvhA4 ALA 45 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 1bvhA4 VAL 46 H -0.10 0.05 -0.03 -0.55 8.24 7.61 1bvhA4 VAL 46 HA -0.06 0.09 0.30 -0.75 4.13 3.71 1bvhA4 VAL 46 HB -0.17 -0.12 0.04 -0.04 2.12 1.83 1bvhA4 VAL 46 HG13 -0.07 0.03 -0.06 -0.04 0.97 0.84 1bvhA4 VAL 46 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1bvhA4 SER 47 H -0.26 -0.11 -0.42 -0.55 8.46 7.12 1bvhA4 SER 47 HA -0.14 0.31 0.84 -0.75 4.49 4.75 1bvhA4 SER 47 HB2 -0.94 -0.07 0.06 -0.04 3.95 2.96 1bvhA4 SER 47 HB3 -0.90 -0.12 0.11 -0.04 3.93 2.98 1bvhA4 ASP 48 H 0.06 0.21 0.10 -0.55 8.40 8.22 1bvhA4 ASP 48 HA 0.07 0.16 0.76 -0.75 4.63 4.86 1bvhA4 ASP 48 HB2 0.10 0.04 0.19 -0.04 2.71 3.00 1bvhA4 ASP 48 HB3 0.08 0.06 0.07 -0.04 2.70 2.87 1bvhA4 TRP 49 H 0.13 0.01 -0.44 -0.55 7.97 7.12 1bvhA4 TRP 49 HA 0.02 0.15 0.44 -0.75 4.62 4.47 1bvhA4 TRP 49 HB2 0.04 -0.07 0.06 -0.04 3.23 3.22 1bvhA4 TRP 49 HB3 0.02 0.06 0.01 -0.04 3.23 3.29 1bvhA4 TRP 49 HD1 0.03 -0.06 -0.19 -0.04 7.22 6.96 1bvhA4 TRP 49 HE1 0.03 0.06 -0.00 -0.04 10.20 10.24 1bvhA4 TRP 49 HE3 0.09 -0.02 -0.02 -0.04 7.59 7.60 1bvhA4 TRP 49 HZ2 0.04 0.05 -0.00 -0.04 7.44 7.48 1bvhA4 TRP 49 HZ3 0.14 -0.01 -0.01 -0.04 7.13 7.21 1bvhA4 TRP 49 HH2 0.07 0.04 -0.01 -0.04 7.19 7.24 1bvhA4 ASN 50 H 0.19 0.06 -0.26 -0.55 8.53 7.98 1bvhA4 ASN 50 HA 0.11 0.32 0.80 -0.75 4.76 5.24 1bvhA4 ASN 50 HB2 0.09 -0.06 0.15 -0.04 2.88 3.03 1bvhA4 ASN 50 HB3 0.10 0.09 0.04 -0.04 2.79 2.97 1bvhA4 ASN 50 HD21 0.13 0.04 0.12 -0.04 7.03 7.28 1bvhA4 ASN 50 HD22 0.27 0.03 0.03 -0.04 7.74 8.03 1bvhA4 VAL 51 H 0.10 0.40 -0.39 -0.55 8.24 7.80 1bvhA4 VAL 51 HA 0.05 -0.04 0.49 -0.75 4.13 3.88 1bvhA4 VAL 51 HB 0.06 0.11 0.17 -0.04 2.12 2.42 1bvhA4 VAL 51 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 1bvhA4 VAL 51 HG23 0.07 0.04 0.08 -0.04 0.95 1.09 1bvhA4 GLY 52 H 0.05 0.08 -0.26 -0.55 8.43 7.76 1bvhA4 GLY 52 HA2 0.05 0.10 0.31 -0.51 4.01 3.97 1bvhA4 GLY 52 HA3 0.04 0.15 0.64 -0.51 4.01 4.33 1bvhA4 ARG 53 H 0.06 0.08 -0.49 -0.55 8.46 7.56 1bvhA4 ARG 53 HA 0.04 0.12 0.53 -0.75 4.34 4.27 1bvhA4 ARG 53 HB2 0.07 -0.13 -0.05 -0.04 1.90 1.75 1bvhA4 ARG 53 HB3 0.06 0.06 -0.11 -0.04 1.80 1.76 1bvhA4 ARG 53 HG2 0.04 0.05 -0.01 -0.04 1.67 1.71 1bvhA4 ARG 53 HG3 0.05 0.04 -0.14 -0.04 1.67 1.58 1bvhA4 ARG 53 HD2 0.07 0.00 0.04 -0.04 3.22 3.30 1bvhA4 ARG 53 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.14 1bvhA4 SER 54 H 0.03 0.12 0.17 -0.55 8.46 8.24 1bvhA4 SER 54 HA 0.02 0.11 0.50 -0.75 4.49 4.37 1bvhA4 SER 54 HB2 0.00 0.03 -0.00 -0.04 3.95 3.94 1bvhA4 SER 54 HB3 -0.02 0.01 0.13 -0.04 3.93 4.01 1bvhA4 PRO 55 HA 0.09 0.01 0.43 -0.51 4.44 4.46 1bvhA4 PRO 55 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1bvhA4 PRO 55 HB3 0.08 -0.03 0.07 -0.04 2.02 2.10 1bvhA4 PRO 55 HG2 -0.25 -0.04 0.10 -0.04 2.03 1.80 1bvhA4 PRO 55 HG3 0.07 0.09 0.11 -0.04 2.03 2.26 1bvhA4 PRO 55 HD2 -0.10 0.09 0.23 -0.04 3.68 3.86 1bvhA4 PRO 55 HD3 -0.05 0.25 0.28 -0.04 3.65 4.10 1bvhA4 ASP 56 H 0.07 0.09 0.21 -0.55 8.40 8.22 1bvhA4 ASP 56 HA 0.03 0.23 0.59 -0.75 4.63 4.73 1bvhA4 ASP 56 HB2 0.05 -0.05 0.14 -0.04 2.71 2.80 1bvhA4 ASP 56 HB3 0.05 0.27 0.29 -0.04 2.70 3.26 1bvhA4 PRO 57 HA 0.03 0.04 0.19 -0.51 4.44 4.18 1bvhA4 PRO 57 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1bvhA4 PRO 57 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 1bvhA4 PRO 57 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1bvhA4 PRO 57 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1bvhA4 PRO 57 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 1bvhA4 PRO 57 HD3 0.02 0.37 0.30 -0.04 3.65 4.30 1bvhA4 ARG 58 H 0.05 0.02 -0.81 -0.55 8.46 7.17 1bvhA4 ARG 58 HA 0.01 0.09 0.37 -0.75 4.34 4.06 1bvhA4 ARG 58 HB2 0.08 -0.03 0.07 -0.04 1.90 1.98 1bvhA4 ARG 58 HB3 0.20 0.04 -0.02 -0.04 1.80 1.98 1bvhA4 ARG 58 HG2 -0.02 0.01 0.01 -0.04 1.67 1.64 1bvhA4 ARG 58 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 1bvhA4 ARG 58 HD2 -0.06 0.00 -0.04 -0.04 3.22 3.09 1bvhA4 ARG 58 HD3 -0.19 0.01 0.01 -0.04 3.22 3.00 1bvhA4 ALA 59 H 0.16 0.27 -0.05 -0.55 8.40 8.22 1bvhA4 ALA 59 HA 0.38 0.11 0.48 -0.75 4.34 4.56 1bvhA4 ALA 59 HB3 0.13 -0.01 -0.05 -0.04 1.41 1.45 1bvhA4 VAL 60 H 0.10 0.32 -0.12 -0.55 8.24 7.99 1bvhA4 VAL 60 HA 0.08 -0.06 0.25 -0.75 4.13 3.65 1bvhA4 VAL 60 HB 0.02 0.05 -0.17 -0.04 2.12 1.98 1bvhA4 VAL 60 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1bvhA4 VAL 60 HG23 0.04 -0.01 -0.54 -0.04 0.95 0.40 1bvhA4 SER 61 H 0.08 0.20 -1.24 -0.55 8.46 6.96 1bvhA4 SER 61 HA 0.03 -0.03 0.31 -0.75 4.49 4.04 1bvhA4 SER 61 HB2 0.01 0.01 0.13 -0.04 3.95 4.05 1bvhA4 SER 61 HB3 0.04 0.31 0.15 -0.04 3.93 4.39 1bvhA4 CYS 62 H 0.12 0.45 -0.02 -0.55 8.50 8.51 1bvhA4 CYS 62 HA 0.03 0.07 0.44 -0.75 4.58 4.37 1bvhA4 CYS 62 HB2 0.12 0.00 0.12 -0.04 2.97 3.17 1bvhA4 CYS 62 HB3 0.19 -0.01 0.02 -0.04 2.97 3.13 1bvhA4 LEU 63 H 0.13 0.26 -0.63 -0.55 8.37 7.59 1bvhA4 LEU 63 HA 0.45 0.17 0.64 -0.75 4.35 4.85 1bvhA4 LEU 63 HB2 0.08 -0.13 0.14 -0.04 1.64 1.70 1bvhA4 LEU 63 HB3 0.22 0.03 -0.02 -0.04 1.64 1.83 1bvhA4 LEU 63 HG 0.14 0.08 -0.11 -0.04 1.64 1.71 1bvhA4 LEU 63 HD13 0.11 -0.03 -0.18 -0.04 0.93 0.79 1bvhA4 LEU 63 HD23 0.30 -0.01 -0.26 -0.04 0.89 0.88 1bvhA4 ARG 64 H 0.02 0.34 0.18 -0.55 8.46 8.44 1bvhA4 ARG 64 HA -0.12 -0.28 0.37 -0.75 4.34 3.56 1bvhA4 ARG 64 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1bvhA4 ARG 64 HB3 -0.02 0.12 -0.09 -0.04 1.80 1.77 1bvhA4 ARG 64 HG2 -0.05 0.05 0.08 -0.04 1.67 1.72 1bvhA4 ARG 64 HG3 -0.04 -0.13 0.06 -0.04 1.67 1.52 1bvhA4 ARG 64 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1bvhA4 ARG 64 HD3 -0.02 0.06 -0.06 -0.04 3.22 3.16 1bvhA4 ASN 65 H 0.01 0.17 -0.97 -0.55 8.53 7.20 1bvhA4 ASN 65 HA -0.00 -0.03 0.30 -0.75 4.76 4.28 1bvhA4 ASN 65 HB2 0.06 0.11 0.03 -0.04 2.88 3.04 1bvhA4 ASN 65 HB3 0.07 -0.04 0.01 -0.04 2.79 2.79 1bvhA4 ASN 65 HD21 -0.00 -0.13 -0.03 -0.04 7.03 6.83 1bvhA4 ASN 65 HD22 0.02 0.79 0.09 -0.04 7.74 8.60 1bvhA4 HIS 66 H 0.18 0.23 -0.06 -0.55 8.41 8.22 1bvhA4 HIS 66 HA 0.00 0.06 0.53 -0.75 4.63 4.47 1bvhA4 HIS 66 HB2 0.02 0.00 0.02 -0.04 3.26 3.27 1bvhA4 HIS 66 HB3 -0.01 -0.05 0.08 -0.04 3.20 3.18 1bvhA4 HIS 66 HD2 0.06 0.05 -0.27 -0.04 6.97 6.77 1bvhA4 HIS 66 HE1 0.25 -0.18 -0.01 -0.04 7.75 7.77 1bvhA4 GLY 67 H -0.99 0.30 -0.23 -0.55 8.43 6.96 1bvhA4 GLY 67 HA2 -0.19 -0.03 0.26 -0.51 4.01 3.54 1bvhA4 GLY 67 HA3 -0.14 0.24 0.84 -0.51 4.01 4.44 1bvhA4 ILE 68 H -0.29 0.08 -0.17 -0.55 8.25 7.32 1bvhA4 ILE 68 HA 0.04 0.25 0.51 -0.75 4.18 4.23 1bvhA4 ILE 68 HB 0.04 -0.05 -0.16 -0.04 1.89 1.67 1bvhA4 ILE 68 HG12 0.12 -0.17 -0.21 -0.04 1.49 1.18 1bvhA4 ILE 68 HG13 0.09 0.28 -0.11 -0.04 1.21 1.43 1bvhA4 ILE 68 HG23 0.01 -0.03 -0.15 -0.04 0.93 0.72 1bvhA4 ILE 68 HD13 0.29 0.03 -0.16 -0.04 0.88 1.00 1bvhA4 ASN 69 H -0.07 0.00 -0.25 -0.55 8.53 7.66 1bvhA4 ASN 69 HA -0.02 -0.03 0.20 -0.75 4.76 4.15 1bvhA4 ASN 69 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 1bvhA4 ASN 69 HB3 -0.01 -0.00 -0.08 -0.04 2.79 2.66 1bvhA4 ASN 69 HD21 0.03 -0.07 -0.35 -0.04 7.03 6.61 1bvhA4 ASN 69 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 1bvhA4 THR 70 H -0.01 -0.14 -0.43 -0.55 8.28 7.16 1bvhA4 THR 70 HA 0.08 0.15 0.32 -0.75 4.39 4.19 1bvhA4 THR 70 HB 0.08 -0.05 0.04 -0.04 4.32 4.35 1bvhA4 THR 70 HG23 -0.05 -0.01 0.06 -0.04 1.22 1.17 1bvhA4 ALA 71 H -0.10 -0.04 -0.02 -0.55 8.40 7.69 1bvhA4 ALA 71 HA -0.08 -0.05 0.33 -0.75 4.34 3.79 1bvhA4 ALA 71 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1bvhA4 HIS 72 H -0.34 0.09 0.08 -0.55 8.41 7.70 1bvhA4 HIS 72 HA 0.02 0.20 0.67 -0.75 4.63 4.78 1bvhA4 HIS 72 HB2 0.02 0.01 0.05 -0.04 3.26 3.30 1bvhA4 HIS 72 HB3 0.02 0.19 -0.36 -0.04 3.20 3.00 1bvhA4 HIS 72 HD2 0.02 0.00 -0.88 -0.04 6.97 6.06 1bvhA4 HIS 72 HE1 0.01 -0.07 -0.02 -0.04 7.75 7.63 1bvhA4 LYS 73 H 0.17 0.23 0.15 -0.55 8.42 8.41 1bvhA4 LYS 73 HA 0.13 0.13 0.91 -0.75 4.32 4.73 1bvhA4 LYS 73 HB2 0.06 -0.01 -0.02 -0.04 1.87 1.86 1bvhA4 LYS 73 HB3 0.07 0.03 0.09 -0.04 1.79 1.94 1bvhA4 LYS 73 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 1bvhA4 LYS 73 HG3 0.06 0.06 0.02 -0.04 1.46 1.56 1bvhA4 LYS 73 HD2 0.04 0.09 0.02 -0.04 1.69 1.81 1bvhA4 LYS 73 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1bvhA4 LYS 73 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 1bvhA4 LYS 73 HE3 0.03 0.02 0.03 -0.04 2.99 3.02 1bvhA4 ALA 74 H 0.12 0.14 0.02 -0.55 8.40 8.13 1bvhA4 ALA 74 HA 0.03 0.19 0.51 -0.75 4.34 4.31 1bvhA4 ALA 74 HB3 0.07 -0.07 0.15 -0.04 1.41 1.52 1bvhA4 ARG 75 H 0.00 0.08 0.21 -0.55 8.46 8.20 1bvhA4 ARG 75 HA 0.03 -0.10 0.50 -0.75 4.34 4.01 1bvhA4 ARG 75 HB2 0.03 0.22 -0.38 -0.04 1.90 1.73 1bvhA4 ARG 75 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 1bvhA4 ARG 75 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.62 1bvhA4 ARG 75 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1bvhA4 ARG 75 HD2 0.03 -0.08 0.02 -0.04 3.22 3.15 1bvhA4 ARG 75 HD3 0.04 0.20 0.16 -0.04 3.22 3.58 1bvhA4 GLN 76 H 0.02 0.05 0.13 -0.55 8.47 8.13 1bvhA4 GLN 76 HA -0.02 0.22 0.45 -0.75 4.36 4.26 1bvhA4 GLN 76 HB2 0.03 -0.14 0.08 -0.04 2.15 2.07 1bvhA4 GLN 76 HB3 0.02 0.03 0.01 -0.04 2.02 2.05 1bvhA4 GLN 76 HG2 -0.01 0.07 -0.08 -0.04 2.40 2.34 1bvhA4 GLN 76 HG3 0.00 -0.29 -0.63 -0.04 2.39 1.43 1bvhA4 GLN 76 HE21 0.04 -0.09 -0.03 -0.04 6.97 6.85 1bvhA4 GLN 76 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1bvhA4 VAL 77 H -0.05 0.21 0.07 -0.55 8.24 7.93 1bvhA4 VAL 77 HA -0.14 0.08 0.31 -0.75 4.13 3.62 1bvhA4 VAL 77 HB -0.02 0.01 -0.05 -0.04 2.12 2.02 1bvhA4 VAL 77 HG13 -0.80 0.01 -0.09 -0.04 0.97 0.05 1bvhA4 VAL 77 HG23 -0.14 -0.00 -0.19 -0.04 0.95 0.57 1bvhA4 THR 78 H -0.20 0.17 0.15 -0.55 8.28 7.86 1bvhA4 THR 78 HA 0.17 0.17 0.52 -0.75 4.39 4.49 1bvhA4 THR 78 HB 0.07 -0.21 0.00 -0.04 4.32 4.15 1bvhA4 THR 78 HG23 0.06 0.05 0.07 -0.04 1.22 1.36 1bvhA4 LYS 79 H 0.17 0.25 0.13 -0.55 8.42 8.42 1bvhA4 LYS 79 HA 0.38 0.07 0.34 -0.75 4.32 4.35 1bvhA4 LYS 79 HB2 0.07 0.08 0.18 -0.04 1.87 2.16 1bvhA4 LYS 79 HB3 0.08 -0.00 0.14 -0.04 1.79 1.97 1bvhA4 LYS 79 HG2 0.09 0.02 -0.00 -0.04 1.46 1.52 1bvhA4 LYS 79 HG3 0.03 -0.19 0.10 -0.04 1.46 1.37 1bvhA4 LYS 79 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 1bvhA4 LYS 79 HD3 0.05 -0.07 -0.27 -0.04 1.68 1.36 1bvhA4 LYS 79 HE2 0.04 -0.04 -0.26 -0.04 2.99 2.69 1bvhA4 LYS 79 HE3 0.03 0.17 -0.08 -0.04 2.99 3.07 1bvhA4 GLU 80 H 0.09 0.01 -0.47 -0.55 8.60 7.69 1bvhA4 GLU 80 HA 0.04 0.15 0.38 -0.75 4.29 4.10 1bvhA4 GLU 80 HB2 0.04 -0.04 0.04 -0.04 2.09 2.09 1bvhA4 GLU 80 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 1bvhA4 GLU 80 HG2 -0.01 0.05 0.00 -0.04 2.34 2.34 1bvhA4 GLU 80 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 1bvhA4 ASP 81 H 0.02 0.06 -0.12 -0.55 8.40 7.82 1bvhA4 ASP 81 HA 0.16 0.09 0.37 -0.75 4.63 4.51 1bvhA4 ASP 81 HB2 -0.20 -0.19 0.12 -0.04 2.71 2.39 1bvhA4 ASP 81 HB3 -0.05 0.04 -0.03 -0.04 2.70 2.63 1bvhA4 PHE 82 H 0.08 0.32 -0.45 -0.55 8.34 7.74 1bvhA4 PHE 82 HA 0.06 0.05 0.38 -0.75 4.62 4.36 1bvhA4 PHE 82 HB2 0.02 0.09 0.16 -0.04 3.15 3.37 1bvhA4 PHE 82 HB3 0.01 -0.06 0.01 -0.04 3.06 2.98 1bvhA4 PHE 82 HD2 0.01 0.02 -0.40 -0.04 7.28 6.87 1bvhA4 PHE 82 HE2 -0.01 -0.01 -0.21 -0.04 7.38 7.11 1bvhA4 PHE 82 HZ -0.01 -0.05 -0.10 -0.04 7.32 7.12 1bvhA4 VAL 83 H 0.19 0.42 0.07 -0.55 8.24 8.36 1bvhA4 VAL 83 HA 0.05 -0.15 0.45 -0.75 4.13 3.73 1bvhA4 VAL 83 HB 0.05 0.03 0.07 -0.04 2.12 2.22 1bvhA4 VAL 83 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.88 1bvhA4 VAL 83 HG23 -0.00 0.07 0.06 -0.04 0.95 1.03 1bvhA4 THR 84 H 0.02 0.13 -0.68 -0.55 8.28 7.19 1bvhA4 THR 84 HA -0.17 -0.02 0.38 -0.75 4.39 3.82 1bvhA4 THR 84 HB -0.13 -0.10 0.20 -0.04 4.32 4.24 1bvhA4 THR 84 HG23 -1.00 -0.04 -0.14 -0.04 1.22 0.00 1bvhA4 PHE 85 H 0.03 0.23 -0.04 -0.55 8.34 8.01 1bvhA4 PHE 85 HA -0.09 0.04 0.40 -0.75 4.62 4.21 1bvhA4 PHE 85 HB2 -0.07 0.05 -0.09 -0.04 3.15 3.00 1bvhA4 PHE 85 HB3 -0.04 -0.13 -0.28 -0.04 3.06 2.57 1bvhA4 PHE 85 HD2 -0.02 0.08 -0.05 -0.04 7.28 7.26 1bvhA4 PHE 85 HE2 -0.00 0.05 -0.07 -0.04 7.38 7.32 1bvhA4 PHE 85 HZ -0.00 -0.04 -0.10 -0.04 7.32 7.13 1bvhA4 ASP 86 H -0.21 0.30 0.27 -0.55 8.40 8.21 1bvhA4 ASP 86 HA -0.13 0.42 0.94 -0.75 4.63 5.11 1bvhA4 ASP 86 HB2 -0.56 -0.04 0.18 -0.04 2.71 2.25 1bvhA4 ASP 86 HB3 -0.89 -0.06 0.08 -0.04 2.70 1.79 1bvhA4 TYR 87 H -0.18 0.25 0.20 -0.55 8.29 8.01 1bvhA4 TYR 87 HA 0.14 0.23 1.00 -0.75 4.56 5.18 1bvhA4 TYR 87 HB2 0.29 -0.15 0.34 -0.04 3.06 3.50 1bvhA4 TYR 87 HB3 0.50 0.03 0.10 -0.04 2.98 3.57 1bvhA4 TYR 87 HD2 0.51 -0.01 -0.17 -0.04 7.15 7.44 1bvhA4 TYR 87 HE2 0.02 -0.08 0.01 -0.04 6.85 6.76 1bvhA4 ILE 88 H 0.07 0.23 -0.19 -0.55 8.25 7.82 1bvhA4 ILE 88 HA -0.16 0.24 0.82 -0.75 4.18 4.33 1bvhA4 ILE 88 HB 0.07 -0.00 -0.44 -0.04 1.89 1.48 1bvhA4 ILE 88 HG12 -0.14 0.05 -0.07 -0.04 1.49 1.29 1bvhA4 ILE 88 HG13 0.05 0.06 -0.22 -0.04 1.21 1.05 1bvhA4 ILE 88 HG23 -0.00 -0.06 -0.22 -0.04 0.93 0.61 1bvhA4 ILE 88 HD13 -0.17 0.01 -0.20 -0.04 0.88 0.49 1bvhA4 LEU 89 H -0.38 0.48 0.33 -0.55 8.37 8.25 1bvhA4 LEU 89 HA -0.12 0.22 0.96 -0.75 4.35 4.66 1bvhA4 LEU 89 HB2 -0.61 -0.07 -0.00 -0.04 1.64 0.91 1bvhA4 LEU 89 HB3 -0.18 -0.12 -0.20 -0.04 1.64 1.09 1bvhA4 LEU 89 HG -0.26 -0.02 -1.04 -0.04 1.64 0.28 1bvhA4 LEU 89 HD13 -1.29 0.07 -0.05 -0.04 0.93 -0.38 1bvhA4 LEU 89 HD23 -0.19 -0.00 -0.19 -0.04 0.89 0.47 1bvhA4 CYS 90 H -0.02 0.28 0.57 -0.55 8.50 8.78 1bvhA4 CYS 90 HA 0.12 0.14 1.22 -0.75 4.58 5.31 1bvhA4 CYS 90 HB2 -0.00 -0.15 0.11 -0.04 2.97 2.89 1bvhA4 CYS 90 HB3 -0.00 -0.02 0.19 -0.04 2.97 3.10 1bvhA4 MET 91 H 0.02 0.32 0.27 -0.55 8.47 8.54 1bvhA4 MET 91 HA -0.00 0.18 0.66 -0.75 4.52 4.60 1bvhA4 MET 91 HB2 -0.06 -0.12 0.18 -0.04 2.15 2.11 1bvhA4 MET 91 HB3 -0.09 0.10 0.23 -0.04 2.03 2.24 1bvhA4 MET 91 HG2 -0.09 -0.00 -0.06 -0.04 2.63 2.44 1bvhA4 MET 91 HG3 -0.13 -0.08 -0.01 -0.04 2.56 2.31 1bvhA4 MET 91 HE3 -0.46 0.02 -0.11 -0.04 2.10 1.51 1bvhA4 ASP 92 H 0.01 0.26 -0.61 -0.55 8.40 7.52 1bvhA4 ASP 92 HA -0.02 -0.03 0.33 -0.75 4.63 4.16 1bvhA4 ASP 92 HB2 -0.04 0.46 0.13 -0.04 2.71 3.22 1bvhA4 ASP 92 HB3 -0.03 -0.05 -0.02 -0.04 2.70 2.56 1bvhA4 GLU 93 H -0.03 0.15 0.08 -0.55 8.60 8.26 1bvhA4 GLU 93 HA -0.05 0.27 0.78 -0.75 4.29 4.53 1bvhA4 GLU 93 HB2 -0.05 -0.03 -0.15 -0.04 2.09 1.82 1bvhA4 GLU 93 HB3 -0.06 -0.26 0.02 -0.04 1.99 1.65 1bvhA4 GLU 93 HG2 -0.07 0.10 0.19 -0.04 2.34 2.52 1bvhA4 GLU 93 HG3 -0.07 0.17 -0.08 -0.04 2.34 2.32 1bvhA4 SER 94 H -0.05 0.25 0.16 -0.55 8.46 8.27 1bvhA4 SER 94 HA -0.03 0.17 0.49 -0.75 4.49 4.37 1bvhA4 SER 94 HB2 -0.02 0.09 0.12 -0.04 3.95 4.09 1bvhA4 SER 94 HB3 -0.04 0.07 0.12 -0.04 3.93 4.05 1bvhA4 ASN 95 H -0.05 0.01 -0.33 -0.55 8.53 7.62 1bvhA4 ASN 95 HA -0.04 0.19 0.42 -0.75 4.76 4.58 1bvhA4 ASN 95 HB2 -0.08 -0.10 0.05 -0.04 2.88 2.71 1bvhA4 ASN 95 HB3 -0.08 0.02 -0.01 -0.04 2.79 2.67 1bvhA4 ASN 95 HD21 -0.17 -0.02 -0.02 -0.04 7.03 6.78 1bvhA4 ASN 95 HD22 -0.20 0.08 -0.01 -0.04 7.74 7.56 1bvhA4 LEU 96 H -0.03 0.32 -0.62 -0.55 8.37 7.49 1bvhA4 LEU 96 HA -0.01 0.05 0.41 -0.75 4.35 4.04 1bvhA4 LEU 96 HB2 -0.02 0.15 0.13 -0.04 1.64 1.86 1bvhA4 LEU 96 HB3 -0.01 0.10 -0.12 -0.04 1.64 1.56 1bvhA4 LEU 96 HG -0.01 -0.10 -0.02 -0.04 1.64 1.47 1bvhA4 LEU 96 HD13 -0.01 0.00 -0.29 -0.04 0.93 0.59 1bvhA4 LEU 96 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1bvhA4 ARG 97 H -0.02 0.30 -0.30 -0.55 8.46 7.89 1bvhA4 ARG 97 HA -0.01 0.07 0.30 -0.75 4.34 3.95 1bvhA4 ARG 97 HB2 -0.02 0.11 0.14 -0.04 1.90 2.10 1bvhA4 ARG 97 HB3 -0.01 0.03 -0.07 -0.04 1.80 1.70 1bvhA4 ARG 97 HG2 -0.01 0.01 0.09 -0.04 1.67 1.72 1bvhA4 ARG 97 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1bvhA4 ARG 97 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1bvhA4 ARG 97 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1bvhA4 ASP 98 H -0.01 0.19 -0.89 -0.55 8.40 7.14 1bvhA4 ASP 98 HA -0.01 0.18 0.68 -0.75 4.63 4.72 1bvhA4 ASP 98 HB2 -0.02 0.01 0.06 -0.04 2.71 2.71 1bvhA4 ASP 98 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.58 1bvhA4 LEU 99 H 0.01 0.20 0.01 -0.55 8.37 8.04 1bvhA4 LEU 99 HA 0.10 0.06 0.43 -0.75 4.35 4.19 1bvhA4 LEU 99 HB2 0.04 0.04 0.17 -0.04 1.64 1.84 1bvhA4 LEU 99 HB3 0.13 0.06 -0.04 -0.04 1.64 1.75 1bvhA4 LEU 99 HG 0.02 -0.00 0.01 -0.04 1.64 1.63 1bvhA4 LEU 99 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1bvhA4 LEU 99 HD23 0.19 0.01 -0.05 -0.04 0.89 1.01 1bvhA4 ASN 100 H 0.00 0.45 -0.25 -0.55 8.53 8.18 1bvhA4 ASN 100 HA -0.00 0.09 0.38 -0.75 4.76 4.47 1bvhA4 ASN 100 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.82 1bvhA4 ASN 100 HB3 -0.01 0.08 -0.04 -0.04 2.79 2.77 1bvhA4 ASN 100 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1bvhA4 ASN 100 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 1bvhA4 ARG 101 H -0.03 0.22 -0.67 -0.55 8.46 7.43 1bvhA4 ARG 101 HA -0.06 0.14 0.65 -0.75 4.34 4.32 1bvhA4 ARG 101 HB2 -0.03 0.06 0.08 -0.04 1.90 1.97 1bvhA4 ARG 101 HB3 -0.04 0.05 0.00 -0.04 1.80 1.77 1bvhA4 ARG 101 HG2 -0.04 -0.05 0.14 -0.04 1.67 1.67 1bvhA4 ARG 101 HG3 -0.03 0.02 0.05 -0.04 1.67 1.66 1bvhA4 ARG 101 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 1bvhA4 ARG 101 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 1bvhA4 LYS 102 H -0.10 0.31 -0.38 -0.55 8.42 7.70 1bvhA4 LYS 102 HA -0.18 0.04 0.44 -0.75 4.32 3.87 1bvhA4 LYS 102 HB2 -0.39 0.19 0.13 -0.04 1.87 1.75 1bvhA4 LYS 102 HB3 -0.58 -0.07 -0.04 -0.04 1.79 1.06 1bvhA4 LYS 102 HG2 -0.03 0.30 0.08 -0.04 1.46 1.77 1bvhA4 LYS 102 HG3 0.15 -0.11 -0.02 -0.04 1.46 1.44 1bvhA4 LYS 102 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 1bvhA4 LYS 102 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 1bvhA4 LYS 102 HE2 0.39 -0.02 -0.12 -0.04 2.99 3.20 1bvhA4 LYS 102 HE3 0.12 -0.02 -0.09 -0.04 2.99 2.95 1bvhA4 SER 103 H -0.28 0.30 -0.29 -0.55 8.46 7.65 1bvhA4 SER 103 HA -0.41 -0.01 0.36 -0.75 4.49 3.68 1bvhA4 SER 103 HB2 -0.10 0.03 0.02 -0.04 3.95 3.86 1bvhA4 SER 103 HB3 -0.14 0.03 0.08 -0.04 3.93 3.87 1bvhA4 ASN 104 H -0.14 0.16 -0.61 -0.55 8.53 7.39 1bvhA4 ASN 104 HA -0.07 0.08 0.43 -0.75 4.76 4.45 1bvhA4 ASN 104 HB2 -0.07 0.01 0.13 -0.04 2.88 2.92 1bvhA4 ASN 104 HB3 -0.06 0.01 0.02 -0.04 2.79 2.73 1bvhA4 ASN 104 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1bvhA4 ASN 104 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 1bvhA4 GLN 105 H -0.12 0.25 -0.15 -0.55 8.47 7.91 1bvhA4 GLN 105 HA -0.05 0.10 0.53 -0.75 4.36 4.19 1bvhA4 GLN 105 HB2 -0.04 -0.06 0.14 -0.04 2.15 2.14 1bvhA4 GLN 105 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 1bvhA4 GLN 105 HG2 -0.11 0.08 0.16 -0.04 2.40 2.49 1bvhA4 GLN 105 HG3 -0.13 0.10 -0.14 -0.04 2.39 2.18 1bvhA4 GLN 105 HE21 -0.05 0.07 -0.05 -0.04 6.97 6.91 1bvhA4 GLN 105 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.56 1bvhA4 VAL 106 H -0.16 0.19 -0.83 -0.55 8.24 6.89 1bvhA4 VAL 106 HA -0.06 -0.05 0.65 -0.75 4.13 3.92 1bvhA4 VAL 106 HB -0.23 0.08 0.19 -0.04 2.12 2.12 1bvhA4 VAL 106 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.74 1bvhA4 VAL 106 HG23 -0.60 -0.07 -0.23 -0.04 0.95 0.01 1bvhA4 LYS 107 H -0.01 0.06 0.12 -0.55 8.42 8.04 1bvhA4 LYS 107 HA -0.01 0.01 0.31 -0.75 4.32 3.87 1bvhA4 LYS 107 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1bvhA4 LYS 107 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 1bvhA4 LYS 107 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.37 1bvhA4 LYS 107 HG3 -0.00 0.10 -0.29 -0.04 1.46 1.22 1bvhA4 LYS 107 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1bvhA4 LYS 107 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1bvhA4 LYS 107 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1bvhA4 LYS 107 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 1bvhA4 ASN 108 H -0.02 0.10 0.28 -0.55 8.53 8.34 1bvhA4 ASN 108 HA -0.02 -0.01 0.40 -0.75 4.76 4.39 1bvhA4 ASN 108 HB2 -0.01 0.09 -0.17 -0.04 2.88 2.75 1bvhA4 ASN 108 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 1bvhA4 ASN 108 HD21 -0.01 0.07 0.11 -0.04 7.03 7.15 1bvhA4 ASN 108 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.68 1bvhA4 CYS 109 H -0.04 0.34 -0.04 -0.55 8.50 8.22 1bvhA4 CYS 109 HA 0.04 -0.08 0.23 -0.75 4.58 4.02 1bvhA4 CYS 109 HB2 -0.12 -0.13 0.09 -0.04 2.97 2.77 1bvhA4 CYS 109 HB3 -0.08 0.23 0.21 -0.04 2.97 3.28 1bvhA4 ARG 110 H 0.08 -0.01 -0.10 -0.55 8.46 7.88 1bvhA4 ARG 110 HA 0.02 0.13 0.78 -0.75 4.34 4.51 1bvhA4 ARG 110 HB2 -0.01 -0.08 0.13 -0.04 1.90 1.91 1bvhA4 ARG 110 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 1bvhA4 ARG 110 HG2 0.00 0.06 -0.03 -0.04 1.67 1.66 1bvhA4 ARG 110 HG3 -0.03 -0.12 -0.10 -0.04 1.67 1.39 1bvhA4 ARG 110 HD2 -0.04 -0.19 0.04 -0.04 3.22 2.99 1bvhA4 ARG 110 HD3 -0.04 0.02 0.13 -0.04 3.22 3.28 1bvhA4 ALA 111 H 0.13 -0.25 -0.15 -0.55 8.40 7.58 1bvhA4 ALA 111 HA 0.05 0.18 0.53 -0.75 4.34 4.35 1bvhA4 ALA 111 HB3 0.21 -0.08 0.01 -0.04 1.41 1.52 1bvhA4 LYS 112 H 0.07 0.56 0.08 -0.55 8.42 8.58 1bvhA4 LYS 112 HA 0.07 0.01 0.44 -0.75 4.32 4.08 1bvhA4 LYS 112 HB2 0.17 0.04 0.34 -0.04 1.87 2.38 1bvhA4 LYS 112 HB3 0.11 -0.05 0.02 -0.04 1.79 1.84 1bvhA4 LYS 112 HG2 0.08 -0.06 0.03 -0.04 1.46 1.47 1bvhA4 LYS 112 HG3 0.08 0.13 0.10 -0.04 1.46 1.73 1bvhA4 LYS 112 HD2 0.14 0.01 0.08 -0.04 1.69 1.88 1bvhA4 LYS 112 HD3 0.28 0.02 0.13 -0.04 1.68 2.07 1bvhA4 LYS 112 HE2 0.10 -0.02 0.01 -0.04 2.99 3.03 1bvhA4 LYS 112 HE3 0.13 -0.02 0.02 -0.04 2.99 3.07 1bvhA4 ILE 113 H 0.06 0.14 0.23 -0.55 8.25 8.14 1bvhA4 ILE 113 HA 0.04 0.37 0.66 -0.75 4.18 4.51 1bvhA4 ILE 113 HB 0.04 -0.09 -0.09 -0.04 1.89 1.71 1bvhA4 ILE 113 HG12 0.06 0.03 0.16 -0.04 1.49 1.70 1bvhA4 ILE 113 HG13 0.07 0.03 -0.04 -0.04 1.21 1.23 1bvhA4 ILE 113 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.82 1bvhA4 ILE 113 HD13 0.28 -0.05 -0.24 -0.04 0.88 0.83 1bvhA4 GLU 114 H -0.01 0.34 0.35 -0.55 8.60 8.73 1bvhA4 GLU 114 HA -0.01 0.01 0.35 -0.75 4.29 3.89 1bvhA4 GLU 114 HB2 0.01 0.16 -0.64 -0.04 2.09 1.59 1bvhA4 GLU 114 HB3 -0.02 -0.02 -0.19 -0.04 1.99 1.72 1bvhA4 GLU 114 HG2 -0.02 -0.16 0.13 -0.04 2.34 2.25 1bvhA4 GLU 114 HG3 -0.00 0.14 0.11 -0.04 2.34 2.55 1bvhA4 LEU 115 H -0.03 0.28 0.09 -0.55 8.37 8.16 1bvhA4 LEU 115 HA -0.01 -0.11 1.17 -0.75 4.35 4.66 1bvhA4 LEU 115 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1bvhA4 LEU 115 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.55 1bvhA4 LEU 115 HG -0.04 0.08 0.27 -0.04 1.64 1.92 1bvhA4 LEU 115 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1bvhA4 LEU 115 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1bvhA4 LEU 116 H 0.06 0.25 0.26 -0.55 8.37 8.39 1bvhA4 LEU 116 HA 0.17 0.10 0.45 -0.75 4.35 4.31 1bvhA4 LEU 116 HB2 0.01 -0.09 -0.35 -0.04 1.64 1.17 1bvhA4 LEU 116 HB3 0.01 0.04 0.26 -0.04 1.64 1.90 1bvhA4 LEU 116 HG 0.02 -0.00 0.03 -0.04 1.64 1.65 1bvhA4 LEU 116 HD13 0.13 0.01 0.10 -0.04 0.93 1.13 1bvhA4 LEU 116 HD23 0.07 -0.03 0.10 -0.04 0.89 0.99 1bvhA4 GLY 117 H -0.10 0.37 0.49 -0.55 8.43 8.65 1bvhA4 GLY 117 HA2 -0.18 0.03 0.22 -0.51 4.01 3.56 1bvhA4 GLY 117 HA3 -0.48 0.10 0.42 -0.51 4.01 3.54 1bvhA4 SER 118 H -0.89 0.20 0.03 -0.55 8.46 7.26 1bvhA4 SER 118 HA -0.26 0.19 0.90 -0.75 4.49 4.57 1bvhA4 SER 118 HB2 -0.10 0.04 0.18 -0.04 3.95 4.02 1bvhA4 SER 118 HB3 -0.14 -0.02 0.04 -0.04 3.93 3.77 1bvhA4 TYR 119 H -0.41 0.15 -0.35 -0.55 8.29 7.13 1bvhA4 TYR 119 HA -0.01 0.26 0.84 -0.75 4.56 4.90 1bvhA4 TYR 119 HB2 -0.01 -0.05 0.05 -0.04 3.06 3.00 1bvhA4 TYR 119 HB3 -0.02 0.05 0.08 -0.04 2.98 3.05 1bvhA4 TYR 119 HD2 0.01 0.07 -0.28 -0.04 7.15 6.90 1bvhA4 TYR 119 HE2 0.08 0.08 -0.15 -0.04 6.85 6.82 1bvhA4 ASP 120 H 0.17 0.11 -0.00 -0.55 8.40 8.13 1bvhA4 ASP 120 HA 0.04 0.02 0.29 -0.75 4.63 4.22 1bvhA4 ASP 120 HB2 0.02 0.01 0.18 -0.04 2.71 2.88 1bvhA4 ASP 120 HB3 0.02 0.12 0.29 -0.04 2.70 3.09 1bvhA4 PRO 121 HA 0.00 0.14 0.43 -0.51 4.44 4.50 1bvhA4 PRO 121 HB2 -0.01 0.02 0.04 -0.04 2.28 2.30 1bvhA4 PRO 121 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1bvhA4 PRO 121 HG2 0.02 0.05 -0.07 -0.04 2.03 1.99 1bvhA4 PRO 121 HG3 0.03 0.02 0.00 -0.04 2.03 2.04 1bvhA4 PRO 121 HD2 0.06 0.18 0.07 -0.04 3.68 3.94 1bvhA4 PRO 121 HD3 0.13 -0.04 0.14 -0.04 3.65 3.83 1bvhA4 GLN 122 H 0.01 0.06 -0.65 -0.55 8.47 7.35 1bvhA4 GLN 122 HA 0.00 0.13 0.42 -0.75 4.36 4.16 1bvhA4 GLN 122 HB2 -0.00 0.01 -0.40 -0.04 2.15 1.71 1bvhA4 GLN 122 HB3 -0.00 0.06 0.02 -0.04 2.02 2.06 1bvhA4 GLN 122 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.37 1bvhA4 GLN 122 HG3 -0.00 -0.03 0.13 -0.04 2.39 2.45 1bvhA4 GLN 122 HE21 -0.00 -0.05 0.02 -0.04 6.97 6.90 1bvhA4 GLN 122 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1bvhA4 LYS 123 H -0.00 0.07 0.07 -0.55 8.42 8.00 1bvhA4 LYS 123 HA -0.00 0.08 0.43 -0.75 4.32 4.07 1bvhA4 LYS 123 HB2 -0.00 0.07 -0.00 -0.04 1.87 1.89 1bvhA4 LYS 123 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1bvhA4 LYS 123 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1bvhA4 LYS 123 HG3 -0.00 -0.01 -0.10 -0.04 1.46 1.30 1bvhA4 LYS 123 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.54 1bvhA4 LYS 123 HD3 -0.00 0.07 -0.15 -0.04 1.68 1.55 1bvhA4 LYS 123 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1bvhA4 LYS 123 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1bvhA4 GLN 124 H -0.00 0.10 0.15 -0.55 8.47 8.17 1bvhA4 GLN 124 HA -0.01 0.09 0.52 -0.75 4.36 4.21 1bvhA4 GLN 124 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.22 1bvhA4 GLN 124 HB3 -0.01 0.01 0.04 -0.04 2.02 2.01 1bvhA4 GLN 124 HG2 -0.00 0.07 0.05 -0.04 2.40 2.47 1bvhA4 GLN 124 HG3 -0.00 -0.01 0.09 -0.04 2.39 2.43 1bvhA4 GLN 124 HE21 -0.00 -0.02 0.08 -0.04 6.97 6.99 1bvhA4 GLN 124 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.68 1bvhA4 LEU 125 H -0.01 0.25 0.15 -0.55 8.37 8.21 1bvhA4 LEU 125 HA -0.02 0.02 0.50 -0.75 4.35 4.11 1bvhA4 LEU 125 HB2 -0.01 0.11 -0.36 -0.04 1.64 1.34 1bvhA4 LEU 125 HB3 -0.01 -0.02 -0.14 -0.04 1.64 1.42 1bvhA4 LEU 125 HG -0.02 -0.06 0.08 -0.04 1.64 1.60 1bvhA4 LEU 125 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1bvhA4 LEU 125 HD23 -0.02 -0.00 -0.19 -0.04 0.89 0.64 1bvhA4 ILE 126 H -0.02 0.13 0.12 -0.55 8.25 7.93 1bvhA4 ILE 126 HA -0.03 0.17 0.75 -0.75 4.18 4.32 1bvhA4 ILE 126 HB -0.03 0.00 0.08 -0.04 1.89 1.91 1bvhA4 ILE 126 HG12 -0.03 -0.02 -0.14 -0.04 1.49 1.26 1bvhA4 ILE 126 HG13 -0.03 0.02 -0.03 -0.04 1.21 1.13 1bvhA4 ILE 126 HG23 -0.03 -0.05 -0.15 -0.04 0.93 0.65 1bvhA4 ILE 126 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1bvhA4 ILE 127 H -0.03 0.15 0.05 -0.55 8.25 7.86 1bvhA4 ILE 127 HA -0.04 0.15 0.80 -0.75 4.18 4.34 1bvhA4 ILE 127 HB -0.05 0.02 0.16 -0.04 1.89 1.99 1bvhA4 ILE 127 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.30 1bvhA4 ILE 127 HG13 -0.04 0.06 -0.34 -0.04 1.21 0.84 1bvhA4 ILE 127 HG23 -0.07 -0.01 0.00 -0.04 0.93 0.82 1bvhA4 ILE 127 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 1bvhA4 GLU 128 H -0.05 0.27 -0.17 -0.55 8.60 8.11 1bvhA4 GLU 128 HA -0.06 0.35 1.06 -0.75 4.29 4.89 1bvhA4 GLU 128 HB2 -0.05 0.02 0.10 -0.04 2.09 2.12 1bvhA4 GLU 128 HB3 -0.06 -0.09 0.10 -0.04 1.99 1.90 1bvhA4 GLU 128 HG2 -0.05 0.01 -0.42 -0.04 2.34 1.84 1bvhA4 GLU 128 HG3 -0.04 -0.08 -0.50 -0.04 2.34 1.67 1bvhA4 ASP 129 H -0.07 0.22 -0.17 -0.55 8.40 7.82 1bvhA4 ASP 129 HA -0.09 0.14 0.61 -0.75 4.63 4.54 1bvhA4 ASP 129 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.70 1bvhA4 ASP 129 HB3 -0.05 0.12 -0.01 -0.04 2.70 2.73 1bvhA4 PRO 130 HA -0.22 0.04 0.45 -0.51 4.44 4.19 1bvhA4 PRO 130 HB2 -0.71 0.09 0.02 -0.04 2.28 1.63 1bvhA4 PRO 130 HB3 -0.30 -0.10 0.12 -0.04 2.02 1.70 1bvhA4 PRO 130 HG2 0.17 0.14 -0.08 -0.04 2.03 2.21 1bvhA4 PRO 130 HG3 -0.06 -0.02 0.03 -0.04 2.03 1.94 1bvhA4 PRO 130 HD2 -0.12 0.21 0.09 -0.04 3.68 3.82 1bvhA4 PRO 130 HD3 -0.10 0.06 -0.01 -0.04 3.65 3.57 1bvhA4 TYR 131 H -0.78 -0.02 0.14 -0.55 8.29 7.08 1bvhA4 TYR 131 HA 0.08 0.02 0.36 -0.75 4.56 4.26 1bvhA4 TYR 131 HB2 0.02 0.09 0.05 -0.04 3.06 3.18 1bvhA4 TYR 131 HB3 0.06 0.06 0.08 -0.04 2.98 3.14 1bvhA4 TYR 131 HD2 0.02 0.08 0.05 -0.04 7.15 7.26 1bvhA4 TYR 131 HE2 0.11 -0.10 0.06 -0.04 6.85 6.88 1bvhA4 TYR 132 H 0.20 -0.06 0.29 -0.55 8.29 8.16 1bvhA4 TYR 132 HA 0.10 0.17 0.86 -0.75 4.56 4.94 1bvhA4 TYR 132 HB2 -0.00 0.15 -0.02 -0.04 3.06 3.15 1bvhA4 TYR 132 HB3 0.03 0.02 -0.10 -0.04 2.98 2.88 1bvhA4 TYR 132 HD2 -0.01 -0.01 -0.21 -0.04 7.15 6.88 1bvhA4 TYR 132 HE2 0.03 -0.05 -0.03 -0.04 6.85 6.76 1bvhA4 GLY 133 H 0.17 -0.01 0.12 -0.55 8.43 8.17 1bvhA4 GLY 133 HA2 0.10 -0.11 0.34 -0.51 4.01 3.84 1bvhA4 GLY 133 HA3 0.10 0.30 0.93 -0.51 4.01 4.83 1bvhA4 ASN 134 H 0.08 -0.04 0.14 -0.55 8.53 8.16 1bvhA4 ASN 134 HA 0.05 0.29 0.89 -0.75 4.76 5.23 1bvhA4 ASN 134 HB2 0.04 -0.08 0.15 -0.04 2.88 2.96 1bvhA4 ASN 134 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 1bvhA4 ASN 134 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 1bvhA4 ASN 134 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1bvhA4 ASP 135 H 0.05 -0.07 0.03 -0.55 8.40 7.87 1bvhA4 ASP 135 HA 0.04 0.09 0.39 -0.75 4.63 4.39 1bvhA4 ASP 135 HB2 0.03 0.13 -0.45 -0.04 2.71 2.37 1bvhA4 ASP 135 HB3 0.03 -0.02 0.10 -0.04 2.70 2.77 1bvhA4 ALA 136 H 0.06 0.19 0.09 -0.55 8.40 8.19 1bvhA4 ALA 136 HA 0.08 0.05 0.32 -0.75 4.34 4.03 1bvhA4 ALA 136 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 1bvhA4 ASP 137 H 0.09 -0.09 -0.38 -0.55 8.40 7.47 1bvhA4 ASP 137 HA 0.06 0.14 0.59 -0.75 4.63 4.66 1bvhA4 ASP 137 HB2 0.06 -0.25 0.15 -0.04 2.71 2.63 1bvhA4 ASP 137 HB3 0.03 0.08 0.17 -0.04 2.70 2.94 1bvhA4 PHE 138 H 0.16 0.32 0.09 -0.55 8.34 8.37 1bvhA4 PHE 138 HA 0.04 0.26 0.87 -0.75 4.62 5.04 1bvhA4 PHE 138 HB2 0.03 -0.03 -0.23 -0.04 3.15 2.87 1bvhA4 PHE 138 HB3 0.02 -0.03 0.08 -0.04 3.06 3.10 1bvhA4 PHE 138 HD2 0.04 -0.03 -0.13 -0.04 7.28 7.12 1bvhA4 PHE 138 HE2 0.05 0.02 -0.00 -0.04 7.38 7.40 1bvhA4 PHE 138 HZ 0.05 -0.06 -0.22 -0.04 7.32 7.04 1bvhA4 GLU 139 H 0.23 0.21 0.20 -0.55 8.60 8.70 1bvhA4 GLU 139 HA 0.18 0.12 0.49 -0.75 4.29 4.32 1bvhA4 GLU 139 HB2 0.09 0.06 0.18 -0.04 2.09 2.38 1bvhA4 GLU 139 HB3 0.07 0.01 0.16 -0.04 1.99 2.19 1bvhA4 GLU 139 HG2 0.04 0.01 -0.09 -0.04 2.34 2.25 1bvhA4 GLU 139 HG3 0.01 -0.02 0.09 -0.04 2.34 2.39 1bvhA4 THR 140 H 0.08 0.12 -0.02 -0.55 8.28 7.91 1bvhA4 THR 140 HA 0.04 0.08 0.33 -0.75 4.39 4.08 1bvhA4 THR 140 HB 0.02 -0.03 -0.05 -0.04 4.32 4.23 1bvhA4 THR 140 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1bvhA4 VAL 141 H 0.01 0.11 -0.84 -0.55 8.24 6.97 1bvhA4 VAL 141 HA -0.05 0.06 0.35 -0.75 4.13 3.73 1bvhA4 VAL 141 HB -0.14 0.27 0.11 -0.04 2.12 2.33 1bvhA4 VAL 141 HG13 -0.13 -0.03 -0.07 -0.04 0.97 0.70 1bvhA4 VAL 141 HG23 -0.10 -0.02 -0.09 -0.04 0.95 0.70 1bvhA4 TYR 142 H 0.12 0.34 -0.02 -0.55 8.29 8.18 1bvhA4 TYR 142 HA -0.04 -0.05 0.32 -0.75 4.56 4.04 1bvhA4 TYR 142 HB2 0.03 -0.03 0.10 -0.04 3.06 3.11 1bvhA4 TYR 142 HB3 0.02 0.09 0.19 -0.04 2.98 3.23 1bvhA4 TYR 142 HD2 0.01 -0.03 -0.33 -0.04 7.15 6.76 1bvhA4 TYR 142 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1bvhA4 GLN 143 H 0.20 0.46 -0.20 -0.55 8.47 8.39 1bvhA4 GLN 143 HA 0.14 0.06 0.39 -0.75 4.36 4.20 1bvhA4 GLN 143 HB2 0.07 0.04 0.11 -0.04 2.15 2.33 1bvhA4 GLN 143 HB3 0.04 0.03 -0.03 -0.04 2.02 2.01 1bvhA4 GLN 143 HG2 0.05 0.02 -0.01 -0.04 2.40 2.43 1bvhA4 GLN 143 HG3 0.12 0.02 0.03 -0.04 2.39 2.51 1bvhA4 GLN 143 HE21 0.07 0.04 -0.04 -0.04 6.97 7.00 1bvhA4 GLN 143 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1bvhA4 GLN 144 H -0.00 0.56 -0.08 -0.55 8.47 8.40 1bvhA4 GLN 144 HA -0.04 0.02 0.37 -0.75 4.36 3.95 1bvhA4 GLN 144 HB2 -0.05 0.06 0.05 -0.04 2.15 2.18 1bvhA4 GLN 144 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 1bvhA4 GLN 144 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 1bvhA4 GLN 144 HG3 -0.01 0.23 0.09 -0.04 2.39 2.66 1bvhA4 GLN 144 HE21 -0.03 -0.02 -0.12 -0.04 6.97 6.76 1bvhA4 GLN 144 HE22 -0.02 0.02 -0.17 -0.04 7.69 7.48 1bvhA4 CYS 145 H -0.13 0.28 -0.98 -0.55 8.50 7.12 1bvhA4 CYS 145 HA -0.19 -0.01 0.56 -0.75 4.58 4.19 1bvhA4 CYS 145 HB2 -0.28 0.18 0.13 -0.04 2.97 2.96 1bvhA4 CYS 145 HB3 -0.29 -0.08 -0.53 -0.04 2.97 2.04 1bvhA4 VAL 146 H -0.24 0.55 -0.10 -0.55 8.24 7.91 1bvhA4 VAL 146 HA -0.23 0.03 0.36 -0.75 4.13 3.54 1bvhA4 VAL 146 HB -0.10 0.06 0.19 -0.04 2.12 2.24 1bvhA4 VAL 146 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 1bvhA4 VAL 146 HG23 -0.23 0.06 0.09 -0.04 0.95 0.83 1bvhA4 ARG 147 H -0.10 0.32 -0.17 -0.55 8.46 7.95 1bvhA4 ARG 147 HA -0.10 -0.02 0.59 -0.75 4.34 4.06 1bvhA4 ARG 147 HB2 -0.04 0.09 0.03 -0.04 1.90 1.94 1bvhA4 ARG 147 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 1bvhA4 ARG 147 HG2 -0.04 0.02 0.01 -0.04 1.67 1.62 1bvhA4 ARG 147 HG3 -0.06 -0.01 -0.04 -0.04 1.67 1.52 1bvhA4 ARG 147 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1bvhA4 ARG 147 HD3 -0.03 0.09 -0.04 -0.04 3.22 3.21 1bvhA4 CYS 148 H -0.12 0.17 -0.67 -0.55 8.50 7.34 1bvhA4 CYS 148 HA -0.01 0.01 0.31 -0.75 4.58 4.13 1bvhA4 CYS 148 HB2 -0.22 0.20 0.26 -0.04 2.97 3.16 1bvhA4 CYS 148 HB3 -0.28 -0.12 0.06 -0.04 2.97 2.59 1bvhA4 CYS 149 H -0.16 0.13 -0.81 -0.55 8.50 7.11 1bvhA4 CYS 149 HA 0.01 0.20 0.88 -0.75 4.58 4.91 1bvhA4 CYS 149 HB2 -0.85 -0.04 -0.00 -0.04 2.97 2.04 1bvhA4 CYS 149 HB3 -0.00 0.00 0.00 -0.04 2.97 2.93 1bvhA4 ARG 150 H -0.23 0.37 0.16 -0.55 8.46 8.20 1bvhA4 ARG 150 HA -0.36 0.08 0.43 -0.75 4.34 3.74 1bvhA4 ARG 150 HB2 -0.13 0.10 0.12 -0.04 1.90 1.95 1bvhA4 ARG 150 HB3 -0.13 -0.10 0.14 -0.04 1.80 1.67 1bvhA4 ARG 150 HG2 -0.13 -0.03 -0.22 -0.04 1.67 1.25 1bvhA4 ARG 150 HG3 -0.10 0.03 -0.02 -0.04 1.67 1.54 1bvhA4 ARG 150 HD2 -0.06 0.03 -0.07 -0.04 3.22 3.09 1bvhA4 ARG 150 HD3 -0.07 -0.05 -0.09 -0.04 3.22 2.96 1bvhA4 ALA 151 H -0.12 0.25 0.04 -0.55 8.40 8.03 1bvhA4 ALA 151 HA -0.17 0.05 0.35 -0.75 4.34 3.81 1bvhA4 ALA 151 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1bvhA4 PHE 152 H -0.08 0.17 -1.05 -0.55 8.34 6.83 1bvhA4 PHE 152 HA -0.39 0.06 0.58 -0.75 4.62 4.11 1bvhA4 PHE 152 HB2 0.12 0.05 -0.01 -0.04 3.15 3.27 1bvhA4 PHE 152 HB3 -0.17 0.09 0.08 -0.04 3.06 3.01 1bvhA4 PHE 152 HD2 -0.20 0.05 -0.04 -0.04 7.28 7.05 1bvhA4 PHE 152 HE2 0.11 -0.02 -0.05 -0.04 7.38 7.38 1bvhA4 PHE 152 HZ 0.06 0.00 0.01 -0.04 7.32 7.36 1bvhA4 LEU 153 H -0.39 0.42 -0.05 -0.55 8.37 7.80 1bvhA4 LEU 153 HA -0.62 0.10 0.38 -0.75 4.35 3.46 1bvhA4 LEU 153 HB2 -0.54 -0.04 0.03 -0.04 1.64 1.05 1bvhA4 LEU 153 HB3 -0.34 0.05 0.14 -0.04 1.64 1.45 1bvhA4 LEU 153 HG -0.12 0.00 -0.26 -0.04 1.64 1.22 1bvhA4 LEU 153 HD13 -0.38 0.02 -0.04 -0.04 0.93 0.49 1bvhA4 LEU 153 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 1bvhA4 GLU 154 H -0.33 0.34 -0.29 -0.55 8.60 7.76 1bvhA4 GLU 154 HA -0.15 0.07 0.35 -0.75 4.29 3.81 1bvhA4 GLU 154 HB2 -0.16 -0.01 -0.01 -0.04 2.09 1.87 1bvhA4 GLU 154 HB3 -0.17 -0.01 0.03 -0.04 1.99 1.80 1bvhA4 GLU 154 HG2 -0.31 -0.07 0.06 -0.04 2.34 1.98 1bvhA4 GLU 154 HG3 -0.44 -0.04 -0.09 -0.04 2.34 1.73 1bvhA4 LYS 155 H -0.49 0.14 -0.58 -0.55 8.42 6.94 1bvhA4 LYS 155 HA -0.20 0.09 0.53 -0.75 4.32 3.99 1bvhA4 LYS 155 HB2 -0.57 -0.02 0.04 -0.04 1.87 1.28 1bvhA4 LYS 155 HB3 -0.47 0.09 0.11 -0.04 1.79 1.48 1bvhA4 LYS 155 HG2 0.14 -0.05 -0.04 -0.04 1.46 1.47 1bvhA4 LYS 155 HG3 -0.08 0.04 -0.31 -0.04 1.46 1.07 1bvhA4 LYS 155 HD2 -0.05 0.00 0.03 -0.04 1.69 1.63 1bvhA4 LYS 155 HD3 0.15 -0.03 -0.01 -0.04 1.68 1.75 1bvhA4 LYS 155 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 1bvhA4 LYS 155 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1bvhA4 VAL 156 H -0.55 0.40 -0.12 -0.55 8.24 7.42 1bvhA4 VAL 156 HA -0.16 0.14 0.70 -0.75 4.13 4.06 1bvhA4 VAL 156 HB -0.56 -0.04 0.20 -0.04 2.12 1.68 1bvhA4 VAL 156 HG13 -0.44 0.00 -0.04 -0.04 0.97 0.45 1bvhA4 VAL 156 HG23 -1.19 0.01 0.04 -0.04 0.95 -0.23 1bvhA4 ARG 157 H -0.09 0.22 -0.93 -0.55 8.46 7.11 1bvhA4 ARG 157 HA 0.23 0.05 0.31 -0.75 4.34 4.18 1bvhA4 ARG 157 HB2 -0.05 0.12 0.04 -0.04 1.90 1.97 1bvhA4 ARG 157 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 1bvhA4 ARG 157 HG2 0.05 -0.00 -0.08 -0.04 1.67 1.60 1bvhA4 ARG 157 HG3 -0.01 -0.09 -0.06 -0.04 1.67 1.47 1bvhA4 ARG 157 HD2 0.13 -0.00 0.02 -0.04 3.22 3.33 1bvhA4 ARG 157 HD3 0.14 -0.02 -0.03 -0.04 3.22 3.27