============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 7 0.840 1.554 22.368 5.673 -99.200 -91.000 TYR 20 0.840 -3.203 -12.238 -0.183 -99.200 -91.000 TYR 31 0.840 11.824 -14.778 -2.177 -99.200 -91.000 TRP 36 1.040 0.388 -16.832 -1.203 -99.200 -91.000 TRP6 36 1.020 0.387 -18.877 -0.022 -99.200 -91.000 TRP 43 1.040 -9.320 -7.379 1.510 -99.200 -91.000 TRP6 43 1.020 -9.177 -5.241 2.501 -99.200 -91.000 TYR 57 0.840 -2.703 8.938 11.123 -99.200 -91.000 PHE 69 1.000 -14.055 5.098 8.867 -99.200 -91.000 TYR 77 0.840 14.225 6.249 12.896 -99.200 -91.000 TYR 91 0.840 1.025 -11.262 -4.443 -99.200 -91.000 PHE 92 1.000 -0.164 -4.684 -6.127 -99.200 -91.000 PHE 105 1.000 5.360 -8.309 4.241 -99.200 -91.000 PHE 110 1.000 -8.315 -3.172 -9.651 -99.200 -91.000 PHE 117 1.000 2.740 1.078 -14.378 -99.200 -91.000 PHE 119 1.000 -2.120 0.173 -4.846 -99.200 -91.000 HIS 126 0.900 1.031 11.516 -3.841 -99.200 -91.000 PHE 127 1.000 7.956 6.041 1.349 -99.200 -91.000 TRP 129 1.040 7.871 12.957 -6.691 -99.200 -91.000 TRP6 129 1.020 5.954 13.988 -5.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tqzA4 MET 1 HA 0.02 -0.04 0.18 -0.75 4.52 3.92 1tqzA4 MET 1 HB2 0.02 0.00 0.03 -0.04 2.15 2.17 1tqzA4 MET 1 HB3 0.03 -0.01 -0.10 -0.04 2.03 1.92 1tqzA4 MET 1 HG2 0.01 0.00 0.00 -0.04 2.63 2.61 1tqzA4 MET 1 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 1tqzA4 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1tqzA4 ALA 2 H 0.02 0.35 0.07 -0.55 8.40 8.29 1tqzA4 ALA 2 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1tqzA4 ALA 2 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.27 1tqzA4 ALA 3 H 0.00 0.17 0.13 -0.55 8.40 8.15 1tqzA4 ALA 3 HA -0.00 0.17 0.59 -0.75 4.34 4.34 1tqzA4 ALA 3 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1tqzA4 GLU 4 H -0.01 0.04 -0.38 -0.55 8.60 7.71 1tqzA4 GLU 4 HA -0.02 0.16 0.69 -0.75 4.29 4.37 1tqzA4 GLU 4 HB2 -0.02 -0.08 0.01 -0.04 2.09 1.96 1tqzA4 GLU 4 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.89 1tqzA4 GLU 4 HG2 -0.02 0.22 -0.30 -0.04 2.34 2.19 1tqzA4 GLU 4 HG3 -0.02 -0.05 -0.07 -0.04 2.34 2.15 1tqzA4 LEU 5 H -0.03 0.32 0.08 -0.55 8.37 8.19 1tqzA4 LEU 5 HA -0.08 0.10 0.66 -0.75 4.35 4.28 1tqzA4 LEU 5 HB2 0.07 -0.06 0.01 -0.04 1.64 1.63 1tqzA4 LEU 5 HB3 0.04 0.08 -0.19 -0.04 1.64 1.52 1tqzA4 LEU 5 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 1tqzA4 LEU 5 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.88 1tqzA4 LEU 5 HD23 0.04 0.04 -0.14 -0.04 0.89 0.78 1tqzA4 GLU 6 H -0.21 0.15 0.01 -0.55 8.60 8.00 1tqzA4 GLU 6 HA -0.03 0.23 0.68 -0.75 4.29 4.41 1tqzA4 GLU 6 HB2 -0.11 -0.03 0.10 -0.04 2.09 2.01 1tqzA4 GLU 6 HB3 -0.06 0.04 0.12 -0.04 1.99 2.06 1tqzA4 GLU 6 HG2 -0.06 0.01 -0.06 -0.04 2.34 2.19 1tqzA4 GLU 6 HG3 -0.05 0.31 -0.29 -0.04 2.34 2.26 1tqzA4 TYR 7 H 0.08 0.14 -0.02 -0.55 8.29 7.93 1tqzA4 TYR 7 HA -0.02 0.06 0.62 -0.75 4.56 4.47 1tqzA4 TYR 7 HB2 -0.02 -0.00 0.12 -0.04 3.06 3.12 1tqzA4 TYR 7 HB3 -0.02 0.08 -0.08 -0.04 2.98 2.91 1tqzA4 TYR 7 HD2 -0.01 0.03 0.03 -0.04 7.15 7.15 1tqzA4 TYR 7 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1tqzA4 GLU 8 H 0.08 0.14 0.19 -0.55 8.60 8.46 1tqzA4 GLU 8 HA 0.01 0.12 0.55 -0.75 4.29 4.22 1tqzA4 GLU 8 HB2 0.00 -0.03 0.23 -0.04 2.09 2.25 1tqzA4 GLU 8 HB3 -0.03 0.02 0.11 -0.04 1.99 2.05 1tqzA4 GLU 8 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 1tqzA4 GLU 8 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.29 1tqzA4 SER 9 H -0.02 0.42 0.17 -0.55 8.46 8.49 1tqzA4 SER 9 HA -0.08 0.01 0.58 -0.75 4.49 4.25 1tqzA4 SER 9 HB2 -0.09 -0.19 0.12 -0.04 3.95 3.74 1tqzA4 SER 9 HB3 -0.04 0.16 -0.29 -0.04 3.93 3.72 1tqzA4 VAL 10 H -0.13 0.08 0.06 -0.55 8.24 7.70 1tqzA4 VAL 10 HA -0.17 0.23 0.33 -0.75 4.13 3.76 1tqzA4 VAL 10 HB -0.14 -0.02 0.05 -0.04 2.12 1.97 1tqzA4 VAL 10 HG13 -0.09 -0.13 -0.24 -0.04 0.97 0.47 1tqzA4 VAL 10 HG23 -0.09 0.03 -0.05 -0.04 0.95 0.80 1tqzA4 LEU 11 H -0.14 -0.09 -0.04 -0.55 8.37 7.55 1tqzA4 LEU 11 HA -0.11 0.00 0.35 -0.75 4.35 3.85 1tqzA4 LEU 11 HB2 -0.12 -0.05 0.17 -0.04 1.64 1.60 1tqzA4 LEU 11 HB3 -0.12 -0.06 -0.04 -0.04 1.64 1.37 1tqzA4 LEU 11 HG -0.34 0.22 -0.77 -0.04 1.64 0.70 1tqzA4 LEU 11 HD13 -0.72 0.00 0.01 -0.04 0.93 0.18 1tqzA4 LEU 11 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.68 1tqzA4 CYS 12 H -0.08 -0.01 -0.40 -0.55 8.50 7.45 1tqzA4 CYS 12 HA 0.11 0.16 0.60 -0.75 4.58 4.70 1tqzA4 CYS 12 HB2 -0.01 -0.13 -0.00 -0.04 2.97 2.79 1tqzA4 CYS 12 HB3 -0.01 -0.00 0.00 -0.04 2.97 2.92 1tqzA4 VAL 13 H 0.04 0.30 0.25 -0.55 8.24 8.28 1tqzA4 VAL 13 HA 0.05 0.16 0.73 -0.75 4.13 4.31 1tqzA4 VAL 13 HB 0.03 0.11 -0.26 -0.04 2.12 1.96 1tqzA4 VAL 13 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 1tqzA4 VAL 13 HG23 0.05 0.00 -0.06 -0.04 0.95 0.91 1tqzA4 LYS 14 H 0.07 0.36 0.09 -0.55 8.42 8.39 1tqzA4 LYS 14 HA 0.05 0.08 0.48 -0.75 4.32 4.17 1tqzA4 LYS 14 HB2 0.10 0.20 -0.20 -0.04 1.87 1.93 1tqzA4 LYS 14 HB3 0.19 -0.06 0.03 -0.04 1.79 1.91 1tqzA4 LYS 14 HG2 0.25 -0.05 -0.04 -0.04 1.46 1.58 1tqzA4 LYS 14 HG3 0.05 -0.08 -0.27 -0.04 1.46 1.12 1tqzA4 LYS 14 HD2 0.02 -0.08 0.06 -0.04 1.69 1.64 1tqzA4 LYS 14 HD3 0.03 0.17 0.21 -0.04 1.68 2.04 1tqzA4 LYS 14 HE2 -0.01 0.06 0.01 -0.04 2.99 3.02 1tqzA4 LYS 14 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.94 1tqzA4 PRO 15 HA 0.05 -0.01 0.48 -0.51 4.44 4.45 1tqzA4 PRO 15 HB2 0.04 0.07 0.03 -0.04 2.28 2.38 1tqzA4 PRO 15 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 1tqzA4 PRO 15 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 1tqzA4 PRO 15 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1tqzA4 PRO 15 HD2 0.03 0.14 0.17 -0.04 3.68 3.99 1tqzA4 PRO 15 HD3 0.04 0.14 0.07 -0.04 3.65 3.87 1tqzA4 ASP 16 H 0.02 0.11 -0.26 -0.55 8.40 7.73 1tqzA4 ASP 16 HA 0.07 0.18 0.92 -0.75 4.63 5.04 1tqzA4 ASP 16 HB2 0.04 -0.02 0.07 -0.04 2.71 2.75 1tqzA4 ASP 16 HB3 0.05 0.03 0.01 -0.04 2.70 2.74 1tqzA4 VAL 17 H 0.05 0.42 0.11 -0.55 8.24 8.27 1tqzA4 VAL 17 HA -0.49 -0.01 0.48 -0.75 4.13 3.36 1tqzA4 VAL 17 HB -0.12 0.04 -0.40 -0.04 2.12 1.60 1tqzA4 VAL 17 HG13 -0.15 0.05 -0.18 -0.04 0.97 0.65 1tqzA4 VAL 17 HG23 -0.74 -0.01 0.05 -0.04 0.95 0.21 1tqzA4 SER 18 H 0.02 0.25 0.28 -0.55 8.46 8.46 1tqzA4 SER 18 HA -0.12 0.20 1.19 -0.75 4.49 5.00 1tqzA4 SER 18 HB2 0.17 0.13 0.17 -0.04 3.95 4.38 1tqzA4 SER 18 HB3 -0.09 0.10 -0.12 -0.04 3.93 3.78 1tqzA4 VAL 19 H -0.64 0.56 0.25 -0.55 8.24 7.86 1tqzA4 VAL 19 HA -0.43 0.03 1.18 -0.75 4.13 4.16 1tqzA4 VAL 19 HB -0.55 -0.00 -0.05 -0.04 2.12 1.48 1tqzA4 VAL 19 HG13 -2.26 -0.01 -0.11 -0.04 0.97 -1.46 1tqzA4 VAL 19 HG23 -0.39 0.07 -0.06 -0.04 0.95 0.53 1tqzA4 TYR 20 H -0.13 0.80 0.28 -0.55 8.29 8.69 1tqzA4 TYR 20 HA -0.00 -0.11 0.98 -0.75 4.56 4.68 1tqzA4 TYR 20 HB2 -0.04 0.03 -0.15 -0.04 3.06 2.86 1tqzA4 TYR 20 HB3 -0.07 -0.08 -0.26 -0.04 2.98 2.53 1tqzA4 TYR 20 HD2 0.10 -0.11 -0.08 -0.04 7.15 7.02 1tqzA4 TYR 20 HE2 0.13 -0.02 -0.09 -0.04 6.85 6.83 1tqzA4 ARG 21 H -0.19 0.07 0.26 -0.55 8.46 8.04 1tqzA4 ARG 21 HA -0.08 0.19 0.91 -0.75 4.34 4.60 1tqzA4 ARG 21 HB2 0.00 0.07 0.03 -0.04 1.90 1.97 1tqzA4 ARG 21 HB3 0.52 0.02 -0.13 -0.04 1.80 2.17 1tqzA4 ARG 21 HG2 0.29 -0.09 -0.01 -0.04 1.67 1.81 1tqzA4 ARG 21 HG3 -0.04 0.02 -0.16 -0.04 1.67 1.45 1tqzA4 ARG 21 HD2 -0.17 0.03 -0.16 -0.04 3.22 2.89 1tqzA4 ARG 21 HD3 -0.34 0.02 -0.10 -0.04 3.22 2.76 1tqzA4 ILE 22 H -0.08 0.24 0.17 -0.55 8.25 8.04 1tqzA4 ILE 22 HA -0.09 0.18 0.91 -0.75 4.18 4.42 1tqzA4 ILE 22 HB 0.07 0.05 0.01 -0.04 1.89 1.99 1tqzA4 ILE 22 HG12 0.47 0.05 -0.13 -0.04 1.49 1.83 1tqzA4 ILE 22 HG13 -0.48 -0.15 -0.82 -0.04 1.21 -0.29 1tqzA4 ILE 22 HG23 0.20 0.02 -0.01 -0.04 0.93 1.10 1tqzA4 ILE 22 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 1tqzA4 PRO 23 HA -0.02 0.03 0.30 -0.51 4.44 4.24 1tqzA4 PRO 23 HB2 0.02 0.09 -0.08 -0.04 2.28 2.26 1tqzA4 PRO 23 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 1tqzA4 PRO 23 HG2 0.05 0.03 -0.01 -0.04 2.03 2.06 1tqzA4 PRO 23 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1tqzA4 PRO 23 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1tqzA4 PRO 23 HD3 -0.02 0.12 0.12 -0.04 3.65 3.82 1tqzA4 PRO 24 HA 0.02 0.07 0.50 -0.51 4.44 4.52 1tqzA4 PRO 24 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 1tqzA4 PRO 24 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1tqzA4 PRO 24 HG2 0.01 0.02 0.17 -0.04 2.03 2.19 1tqzA4 PRO 24 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 1tqzA4 PRO 24 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1tqzA4 PRO 24 HD3 -0.01 0.11 0.18 -0.04 3.65 3.89 1tqzA4 ARG 25 H 0.04 0.36 0.35 -0.55 8.46 8.65 1tqzA4 ARG 25 HA 0.03 0.06 0.39 -0.75 4.34 4.06 1tqzA4 ARG 25 HB2 0.04 0.21 -0.35 -0.04 1.90 1.77 1tqzA4 ARG 25 HB3 0.06 -0.01 -0.19 -0.04 1.80 1.62 1tqzA4 ARG 25 HG2 0.05 -0.06 -0.02 -0.04 1.67 1.59 1tqzA4 ARG 25 HG3 0.03 -0.05 0.14 -0.04 1.67 1.76 1tqzA4 ARG 25 HD2 0.04 0.08 -0.03 -0.04 3.22 3.28 1tqzA4 ARG 25 HD3 0.06 -0.00 -0.03 -0.04 3.22 3.21 1tqzA4 ALA 26 H 0.03 0.18 0.05 -0.55 8.40 8.11 1tqzA4 ALA 26 HA 0.05 0.24 0.92 -0.75 4.34 4.79 1tqzA4 ALA 26 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1tqzA4 SER 27 H 0.04 0.21 -0.35 -0.55 8.46 7.81 1tqzA4 SER 27 HA -0.03 0.20 0.84 -0.75 4.49 4.75 1tqzA4 SER 27 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 1tqzA4 SER 27 HB3 -0.03 0.02 0.08 -0.04 3.93 3.97 1tqzA4 ASN 28 H -0.06 0.23 -0.18 -0.55 8.53 7.98 1tqzA4 ASN 28 HA -0.09 0.21 0.89 -0.75 4.76 5.01 1tqzA4 ASN 28 HB2 -0.29 -0.02 0.03 -0.04 2.88 2.56 1tqzA4 ASN 28 HB3 -0.09 0.02 -0.10 -0.04 2.79 2.58 1tqzA4 ASN 28 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 1tqzA4 ASN 28 HD22 0.07 0.15 -0.01 -0.04 7.74 7.90 1tqzA4 ARG 29 H -0.41 0.31 0.03 -0.55 8.46 7.84 1tqzA4 ARG 29 HA -0.20 0.17 0.85 -0.75 4.34 4.41 1tqzA4 ARG 29 HB2 -0.30 0.07 -0.06 -0.04 1.90 1.57 1tqzA4 ARG 29 HB3 -0.12 -0.12 -0.07 -0.04 1.80 1.45 1tqzA4 ARG 29 HG2 -0.05 0.03 -0.07 -0.04 1.67 1.54 1tqzA4 ARG 29 HG3 0.01 -0.03 0.01 -0.04 1.67 1.63 1tqzA4 ARG 29 HD2 -0.10 0.29 -0.33 -0.04 3.22 3.05 1tqzA4 ARG 29 HD3 -0.15 -0.09 -0.50 -0.04 3.22 2.44 1tqzA4 GLY 30 H -0.10 0.18 0.02 -0.55 8.43 7.98 1tqzA4 GLY 30 HA2 0.00 0.23 0.58 -0.51 4.01 4.31 1tqzA4 GLY 30 HA3 0.02 0.02 0.17 -0.51 4.01 3.71 1tqzA4 TYR 31 H -0.00 0.07 -0.37 -0.55 8.29 7.44 1tqzA4 TYR 31 HA -0.02 0.02 0.54 -0.75 4.56 4.34 1tqzA4 TYR 31 HB2 -0.10 -0.00 0.06 -0.04 3.06 2.97 1tqzA4 TYR 31 HB3 -0.06 0.07 -0.04 -0.04 2.98 2.90 1tqzA4 TYR 31 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.05 1tqzA4 TYR 31 HE2 -0.00 0.03 -0.01 -0.04 6.85 6.83 1tqzA4 ARG 32 H 0.05 0.08 0.23 -0.55 8.46 8.27 1tqzA4 ARG 32 HA 0.04 -0.06 0.34 -0.75 4.34 3.90 1tqzA4 ARG 32 HB2 0.06 0.12 -0.49 -0.04 1.90 1.55 1tqzA4 ARG 32 HB3 0.03 0.00 0.25 -0.04 1.80 2.04 1tqzA4 ARG 32 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1tqzA4 ARG 32 HG3 0.04 -0.06 -0.00 -0.04 1.67 1.60 1tqzA4 ARG 32 HD2 0.08 -0.03 -0.16 -0.04 3.22 3.07 1tqzA4 ARG 32 HD3 0.03 0.06 -0.06 -0.04 3.22 3.21 1tqzA4 ALA 33 H -0.00 0.03 0.03 -0.55 8.40 7.92 1tqzA4 ALA 33 HA -0.24 0.19 0.27 -0.75 4.34 3.80 1tqzA4 ALA 33 HB3 -0.20 0.03 -0.07 -0.04 1.41 1.12 1tqzA4 SER 34 H -0.01 0.01 -0.22 -0.55 8.46 7.69 1tqzA4 SER 34 HA -0.02 0.12 0.30 -0.75 4.49 4.13 1tqzA4 SER 34 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 1tqzA4 SER 34 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.80 1tqzA4 ASP 35 H 0.02 0.12 -0.92 -0.55 8.40 7.07 1tqzA4 ASP 35 HA 0.03 0.14 0.67 -0.75 4.63 4.72 1tqzA4 ASP 35 HB2 0.05 0.13 0.06 -0.04 2.71 2.91 1tqzA4 ASP 35 HB3 0.08 0.02 -0.01 -0.04 2.70 2.74 1tqzA4 TRP 36 H 0.11 0.15 -0.08 -0.55 7.97 7.61 1tqzA4 TRP 36 HA -0.10 0.06 0.59 -0.75 4.62 4.42 1tqzA4 TRP 36 HB2 -0.20 -0.01 0.02 -0.04 3.23 3.00 1tqzA4 TRP 36 HB3 -0.41 -0.05 0.10 -0.04 3.23 2.83 1tqzA4 TRP 36 HD1 -0.40 -0.09 -0.09 -0.04 7.22 6.60 1tqzA4 TRP 36 HE1 0.15 -0.07 -0.03 -0.04 10.20 10.21 1tqzA4 TRP 36 HE3 -0.05 0.06 0.05 -0.04 7.59 7.60 1tqzA4 TRP 36 HZ2 0.06 0.00 0.04 -0.04 7.44 7.50 1tqzA4 TRP 36 HZ3 -0.01 -0.03 0.02 -0.04 7.13 7.07 1tqzA4 TRP 36 HH2 0.01 -0.03 0.02 -0.04 7.19 7.15 1tqzA4 LYS 37 H -0.10 0.39 -0.00 -0.55 8.42 8.16 1tqzA4 LYS 37 HA -0.16 0.00 0.24 -0.75 4.32 3.65 1tqzA4 LYS 37 HB2 -0.14 0.18 -0.51 -0.04 1.87 1.36 1tqzA4 LYS 37 HB3 -0.14 -0.16 0.03 -0.04 1.79 1.48 1tqzA4 LYS 37 HG2 -0.06 0.13 -0.18 -0.04 1.46 1.31 1tqzA4 LYS 37 HG3 -0.06 -0.01 -0.10 -0.04 1.46 1.25 1tqzA4 LYS 37 HD2 -0.08 -0.10 0.01 -0.04 1.69 1.48 1tqzA4 LYS 37 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.59 1tqzA4 LYS 37 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1tqzA4 LYS 37 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1tqzA4 LEU 38 H -0.14 0.10 -0.05 -0.55 8.37 7.73 1tqzA4 LEU 38 HA -0.19 0.02 0.40 -0.75 4.35 3.83 1tqzA4 LEU 38 HB2 0.11 -0.07 -0.01 -0.04 1.64 1.63 1tqzA4 LEU 38 HB3 -0.22 0.30 0.16 -0.04 1.64 1.84 1tqzA4 LEU 38 HG -0.13 -0.06 -0.23 -0.04 1.64 1.18 1tqzA4 LEU 38 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 1tqzA4 LEU 38 HD23 -0.53 -0.01 -0.27 -0.04 0.89 0.04 1tqzA4 ASP 39 H -0.09 0.14 0.12 -0.55 8.40 8.03 1tqzA4 ASP 39 HA -0.03 0.19 0.66 -0.75 4.63 4.69 1tqzA4 ASP 39 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 1tqzA4 ASP 39 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.66 1tqzA4 GLN 40 H -0.03 -0.07 -0.04 -0.55 8.47 7.78 1tqzA4 GLN 40 HA -0.00 0.12 0.62 -0.75 4.36 4.34 1tqzA4 GLN 40 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.21 1tqzA4 GLN 40 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.95 1tqzA4 GLN 40 HG2 -0.02 0.01 0.02 -0.04 2.40 2.36 1tqzA4 GLN 40 HG3 -0.03 -0.05 -0.04 -0.04 2.39 2.23 1tqzA4 GLN 40 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 1tqzA4 GLN 40 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 1tqzA4 PRO 41 HA 0.12 0.06 0.31 -0.51 4.44 4.43 1tqzA4 PRO 41 HB2 0.17 -0.42 0.32 -0.04 2.28 2.32 1tqzA4 PRO 41 HB3 -0.01 0.17 0.20 -0.04 2.02 2.34 1tqzA4 PRO 41 HG2 0.34 0.06 -0.05 -0.04 2.03 2.34 1tqzA4 PRO 41 HG3 0.24 0.14 0.12 -0.04 2.03 2.49 1tqzA4 PRO 41 HD2 0.03 -0.21 -0.07 -0.04 3.68 3.39 1tqzA4 PRO 41 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 1tqzA4 ASP 42 H 0.27 -0.10 0.21 -0.55 8.40 8.23 1tqzA4 ASP 42 HA 0.01 0.08 0.21 -0.75 4.63 4.17 1tqzA4 ASP 42 HB2 0.09 -0.00 -0.41 -0.04 2.71 2.34 1tqzA4 ASP 42 HB3 0.03 0.16 0.21 -0.04 2.70 3.06 1tqzA4 TRP 43 H 0.08 0.16 0.18 -0.55 7.97 7.84 1tqzA4 TRP 43 HA -0.01 0.18 0.54 -0.75 4.62 4.58 1tqzA4 TRP 43 HB2 -0.00 0.00 0.01 -0.04 3.23 3.20 1tqzA4 TRP 43 HB3 -0.01 0.04 0.03 -0.04 3.23 3.24 1tqzA4 TRP 43 HD1 -0.03 -0.14 0.05 -0.04 7.22 7.06 1tqzA4 TRP 43 HE1 -0.06 -0.05 -0.42 -0.04 10.20 9.63 1tqzA4 TRP 43 HE3 0.01 0.06 -0.29 -0.04 7.59 7.33 1tqzA4 TRP 43 HZ2 0.01 0.04 -0.17 -0.04 7.44 7.29 1tqzA4 TRP 43 HZ3 0.03 -0.04 -0.20 -0.04 7.13 6.87 1tqzA4 TRP 43 HH2 0.04 -0.00 -0.16 -0.04 7.19 7.03 1tqzA4 THR 44 H 0.23 0.15 0.21 -0.55 8.28 8.32 1tqzA4 THR 44 HA -0.00 0.23 1.12 -0.75 4.39 4.99 1tqzA4 THR 44 HB 0.03 0.04 0.06 -0.04 4.32 4.40 1tqzA4 THR 44 HG23 0.07 -0.01 0.13 -0.04 1.22 1.38 1tqzA4 GLY 45 H 0.00 0.58 0.38 -0.55 8.43 8.84 1tqzA4 GLY 45 HA2 0.11 -0.23 0.60 -0.51 4.01 3.98 1tqzA4 GLY 45 HA3 0.20 0.06 0.38 -0.51 4.01 4.14 1tqzA4 ARG 46 H 0.10 0.41 0.43 -0.55 8.46 8.86 1tqzA4 ARG 46 HA 0.05 0.31 0.96 -0.75 4.34 4.91 1tqzA4 ARG 46 HB2 0.06 -0.03 -0.01 -0.04 1.90 1.87 1tqzA4 ARG 46 HB3 0.08 -0.04 -0.28 -0.04 1.80 1.51 1tqzA4 ARG 46 HG2 0.08 0.04 -0.58 -0.04 1.67 1.17 1tqzA4 ARG 46 HG3 0.06 -0.08 -0.34 -0.04 1.67 1.27 1tqzA4 ARG 46 HD2 0.08 -0.03 -0.23 -0.04 3.22 3.00 1tqzA4 ARG 46 HD3 0.06 0.02 -0.16 -0.04 3.22 3.10 1tqzA4 LEU 47 H 0.07 0.48 0.16 -0.55 8.37 8.54 1tqzA4 LEU 47 HA 0.11 0.15 1.04 -0.75 4.35 4.90 1tqzA4 LEU 47 HB2 0.11 0.05 -0.06 -0.04 1.64 1.70 1tqzA4 LEU 47 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.55 1tqzA4 LEU 47 HG 0.06 0.09 0.03 -0.04 1.64 1.78 1tqzA4 LEU 47 HD13 0.30 -0.01 -0.23 -0.04 0.93 0.95 1tqzA4 LEU 47 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 1tqzA4 ARG 48 H 0.10 0.65 0.35 -0.55 8.46 9.01 1tqzA4 ARG 48 HA 0.05 0.08 0.44 -0.75 4.34 4.16 1tqzA4 ARG 48 HB2 0.03 0.20 0.18 -0.04 1.90 2.27 1tqzA4 ARG 48 HB3 0.06 -0.07 -0.11 -0.04 1.80 1.64 1tqzA4 ARG 48 HG2 0.10 -0.06 -0.34 -0.04 1.67 1.33 1tqzA4 ARG 48 HG3 0.08 0.01 -0.19 -0.04 1.67 1.53 1tqzA4 ARG 48 HD2 0.04 0.08 -0.15 -0.04 3.22 3.16 1tqzA4 ARG 48 HD3 0.08 -0.03 -0.18 -0.04 3.22 3.05 1tqzA4 ILE 49 H -0.00 0.98 0.32 -0.55 8.25 8.99 1tqzA4 ILE 49 HA -0.04 0.03 0.85 -0.75 4.18 4.26 1tqzA4 ILE 49 HB -0.04 0.02 0.08 -0.04 1.89 1.90 1tqzA4 ILE 49 HG12 0.00 -0.01 -0.17 -0.04 1.49 1.27 1tqzA4 ILE 49 HG13 -0.04 -0.11 -0.04 -0.04 1.21 0.98 1tqzA4 ILE 49 HG23 0.04 -0.05 -0.16 -0.04 0.93 0.71 1tqzA4 ILE 49 HD13 0.02 0.02 -0.09 -0.04 0.88 0.78 1tqzA4 THR 50 H -0.26 0.56 0.37 -0.55 8.28 8.40 1tqzA4 THR 50 HA -0.17 -0.11 0.59 -0.75 4.39 3.94 1tqzA4 THR 50 HB -0.13 0.16 -0.17 -0.04 4.32 4.13 1tqzA4 THR 50 HG23 -0.29 0.01 -0.16 -0.04 1.22 0.74 1tqzA4 SER 51 H -0.19 0.26 0.20 -0.55 8.46 8.19 1tqzA4 SER 51 HA -0.29 -0.00 0.79 -0.75 4.49 4.24 1tqzA4 SER 51 HB2 -0.09 0.06 0.06 -0.04 3.95 3.94 1tqzA4 SER 51 HB3 -0.07 0.53 0.23 -0.04 3.93 4.58 1tqzA4 LYS 52 H 0.09 0.13 0.11 -0.55 8.42 8.19 1tqzA4 LYS 52 HA 0.02 0.09 0.46 -0.75 4.32 4.14 1tqzA4 LYS 52 HB2 0.16 -0.01 0.14 -0.04 1.87 2.12 1tqzA4 LYS 52 HB3 0.06 -0.10 0.11 -0.04 1.79 1.82 1tqzA4 LYS 52 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 1tqzA4 LYS 52 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 1tqzA4 LYS 52 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1tqzA4 LYS 52 HD3 0.04 -0.03 0.01 -0.04 1.68 1.66 1tqzA4 LYS 52 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1tqzA4 LYS 52 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1tqzA4 GLY 53 H 0.03 -0.06 0.03 -0.55 8.43 7.88 1tqzA4 GLY 53 HA2 0.02 0.25 0.51 -0.51 4.01 4.28 1tqzA4 GLY 53 HA3 0.03 0.01 0.37 -0.51 4.01 3.90 1tqzA4 LYS 54 H 0.02 0.05 0.19 -0.55 8.42 8.12 1tqzA4 LYS 54 HA -0.01 0.27 0.86 -0.75 4.32 4.68 1tqzA4 LYS 54 HB2 0.00 0.05 0.14 -0.04 1.87 2.03 1tqzA4 LYS 54 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1tqzA4 LYS 54 HG2 0.01 -0.00 0.07 -0.04 1.46 1.50 1tqzA4 LYS 54 HG3 0.02 -0.09 0.06 -0.04 1.46 1.41 1tqzA4 LYS 54 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.62 1tqzA4 LYS 54 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1tqzA4 LYS 54 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1tqzA4 LYS 54 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1tqzA4 ILE 55 H 0.03 -0.21 0.10 -0.55 8.25 7.62 1tqzA4 ILE 55 HA 0.04 0.33 0.90 -0.75 4.18 4.70 1tqzA4 ILE 55 HB 0.05 0.01 -0.02 -0.04 1.89 1.89 1tqzA4 ILE 55 HG12 0.12 -0.05 -0.02 -0.04 1.49 1.49 1tqzA4 ILE 55 HG13 0.09 0.09 0.31 -0.04 1.21 1.66 1tqzA4 ILE 55 HG23 0.12 -0.05 -0.02 -0.04 0.93 0.93 1tqzA4 ILE 55 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1tqzA4 ALA 56 H 0.08 0.60 0.35 -0.55 8.40 8.89 1tqzA4 ALA 56 HA -0.06 0.09 1.01 -0.75 4.34 4.62 1tqzA4 ALA 56 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.34 1tqzA4 TYR 57 H -0.32 0.65 0.40 -0.55 8.29 8.47 1tqzA4 TYR 57 HA 0.02 0.16 0.73 -0.75 4.56 4.71 1tqzA4 TYR 57 HB2 0.01 0.03 -0.15 -0.04 3.06 2.91 1tqzA4 TYR 57 HB3 0.01 -0.01 -0.03 -0.04 2.98 2.90 1tqzA4 TYR 57 HD2 -0.00 -0.01 -0.36 -0.04 7.15 6.74 1tqzA4 TYR 57 HE2 -0.02 -0.04 -0.12 -0.04 6.85 6.63 1tqzA4 ILE 58 H 0.13 0.40 0.23 -0.55 8.25 8.46 1tqzA4 ILE 58 HA 0.03 0.10 1.07 -0.75 4.18 4.62 1tqzA4 ILE 58 HB 0.08 0.13 0.06 -0.04 1.89 2.11 1tqzA4 ILE 58 HG12 0.08 0.03 0.06 -0.04 1.49 1.62 1tqzA4 ILE 58 HG13 0.10 -0.22 0.29 -0.04 1.21 1.35 1tqzA4 ILE 58 HG23 0.04 0.01 -0.05 -0.04 0.93 0.89 1tqzA4 ILE 58 HD13 0.11 0.02 -0.18 -0.04 0.88 0.78 1tqzA4 LYS 59 H 0.08 0.51 0.40 -0.55 8.42 8.86 1tqzA4 LYS 59 HA 0.13 0.23 1.17 -0.75 4.32 5.10 1tqzA4 LYS 59 HB2 0.12 -0.04 -0.04 -0.04 1.87 1.86 1tqzA4 LYS 59 HB3 0.13 0.01 -0.08 -0.04 1.79 1.81 1tqzA4 LYS 59 HG2 0.08 0.09 -0.02 -0.04 1.46 1.58 1tqzA4 LYS 59 HG3 0.19 -0.06 -0.23 -0.04 1.46 1.31 1tqzA4 LYS 59 HD2 0.04 -0.02 -0.13 -0.04 1.69 1.54 1tqzA4 LYS 59 HD3 0.07 -0.01 -0.12 -0.04 1.68 1.58 1tqzA4 LYS 59 HE2 -0.25 -0.01 -0.10 -0.04 2.99 2.60 1tqzA4 LYS 59 HE3 -0.28 -0.01 -0.08 -0.04 2.99 2.59 1tqzA4 LEU 60 H 0.18 0.69 0.43 -0.55 8.37 9.12 1tqzA4 LEU 60 HA 0.17 0.17 0.96 -0.75 4.35 4.90 1tqzA4 LEU 60 HB2 0.30 -0.02 0.01 -0.04 1.64 1.89 1tqzA4 LEU 60 HB3 0.22 0.03 -0.12 -0.04 1.64 1.72 1tqzA4 LEU 60 HG 0.18 0.23 -0.00 -0.04 1.64 2.01 1tqzA4 LEU 60 HD13 0.20 -0.03 -0.25 -0.04 0.93 0.80 1tqzA4 LEU 60 HD23 0.21 0.00 -0.23 -0.04 0.89 0.84 1tqzA4 GLU 61 H 0.19 0.67 0.33 -0.55 8.60 9.24 1tqzA4 GLU 61 HA 0.10 -0.05 0.44 -0.75 4.29 4.03 1tqzA4 GLU 61 HB2 -0.11 -0.45 0.32 -0.04 2.09 1.81 1tqzA4 GLU 61 HB3 0.21 0.29 0.11 -0.04 1.99 2.56 1tqzA4 GLU 61 HG2 0.12 0.12 -0.20 -0.04 2.34 2.34 1tqzA4 GLU 61 HG3 0.08 -0.02 -0.09 -0.04 2.34 2.26 1tqzA4 ASP 62 H -0.03 -0.18 0.30 -0.55 8.40 7.94 1tqzA4 ASP 62 HA 0.10 0.16 0.80 -0.75 4.63 4.93 1tqzA4 ASP 62 HB2 0.02 0.09 0.18 -0.04 2.71 2.97 1tqzA4 ASP 62 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.71 1tqzA4 LYS 63 H 0.06 0.21 0.24 -0.55 8.42 8.38 1tqzA4 LYS 63 HA 0.04 0.09 0.39 -0.75 4.32 4.09 1tqzA4 LYS 63 HB2 0.05 0.19 0.11 -0.04 1.87 2.18 1tqzA4 LYS 63 HB3 0.05 -0.04 0.06 -0.04 1.79 1.81 1tqzA4 LYS 63 HG2 0.04 -0.02 0.20 -0.04 1.46 1.63 1tqzA4 LYS 63 HG3 0.05 0.08 0.01 -0.04 1.46 1.56 1tqzA4 LYS 63 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.64 1tqzA4 LYS 63 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1tqzA4 LYS 63 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 1tqzA4 LYS 63 HE3 0.05 0.01 -0.20 -0.04 2.99 2.81 1tqzA4 VAL 64 H 0.02 -0.17 -0.82 -0.55 8.24 6.72 1tqzA4 VAL 64 HA 0.01 0.16 0.56 -0.75 4.13 4.11 1tqzA4 VAL 64 HB -0.01 -0.14 0.02 -0.04 2.12 1.96 1tqzA4 VAL 64 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.82 1tqzA4 VAL 64 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1tqzA4 SER 65 H -0.03 -0.04 -0.17 -0.55 8.46 7.67 1tqzA4 SER 65 HA -0.01 0.08 0.31 -0.75 4.49 4.11 1tqzA4 SER 65 HB2 -0.02 -0.09 -0.29 -0.04 3.95 3.51 1tqzA4 SER 65 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 1tqzA4 GLY 66 H -0.08 0.21 0.07 -0.55 8.43 8.09 1tqzA4 GLY 66 HA2 -0.49 -0.07 0.45 -0.51 4.01 3.39 1tqzA4 GLY 66 HA3 -0.51 0.15 0.43 -0.51 4.01 3.58 1tqzA4 GLU 67 H -0.27 -0.25 0.26 -0.55 8.60 7.80 1tqzA4 GLU 67 HA -0.14 0.26 0.54 -0.75 4.29 4.19 1tqzA4 GLU 67 HB2 -0.04 -0.29 0.30 -0.04 2.09 2.02 1tqzA4 GLU 67 HB3 -0.05 0.02 0.20 -0.04 1.99 2.12 1tqzA4 GLU 67 HG2 -0.05 -0.02 0.18 -0.04 2.34 2.40 1tqzA4 GLU 67 HG3 -0.04 0.07 0.10 -0.04 2.34 2.43 1tqzA4 LEU 68 H -0.06 0.09 0.14 -0.55 8.37 8.00 1tqzA4 LEU 68 HA -0.02 0.08 0.36 -0.75 4.35 4.01 1tqzA4 LEU 68 HB2 -0.00 0.12 0.03 -0.04 1.64 1.75 1tqzA4 LEU 68 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.69 1tqzA4 LEU 68 HG -0.03 -0.24 0.05 -0.04 1.64 1.37 1tqzA4 LEU 68 HD13 0.00 0.02 -0.32 -0.04 0.93 0.59 1tqzA4 LEU 68 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.73 1tqzA4 PHE 69 H -0.00 -0.27 -0.76 -0.55 8.34 6.76 1tqzA4 PHE 69 HA 0.04 0.04 0.42 -0.75 4.62 4.37 1tqzA4 PHE 69 HB2 0.02 0.25 -0.24 -0.04 3.15 3.13 1tqzA4 PHE 69 HB3 0.02 -0.05 0.04 -0.04 3.06 3.02 1tqzA4 PHE 69 HD2 0.03 0.06 0.05 -0.04 7.28 7.39 1tqzA4 PHE 69 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1tqzA4 PHE 69 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 1tqzA4 ALA 70 H 0.28 0.38 0.26 -0.55 8.40 8.77 1tqzA4 ALA 70 HA 0.09 0.13 0.54 -0.75 4.34 4.34 1tqzA4 ALA 70 HB3 0.08 0.00 -0.12 -0.04 1.41 1.33 1tqzA4 GLN 71 H 0.06 0.29 0.22 -0.55 8.47 8.50 1tqzA4 GLN 71 HA 0.11 0.18 0.70 -0.75 4.36 4.59 1tqzA4 GLN 71 HB2 0.13 0.11 0.04 -0.04 2.15 2.39 1tqzA4 GLN 71 HB3 0.08 -0.02 -0.13 -0.04 2.02 1.91 1tqzA4 GLN 71 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.26 1tqzA4 GLN 71 HG3 -0.01 -0.03 -0.20 -0.04 2.39 2.11 1tqzA4 GLN 71 HE21 -0.13 0.02 -0.11 -0.04 6.97 6.70 1tqzA4 GLN 71 HE22 -0.14 -0.01 -0.12 -0.04 7.69 7.37 1tqzA4 ALA 72 H 0.11 0.55 0.24 -0.55 8.40 8.76 1tqzA4 ALA 72 HA 0.05 0.22 0.91 -0.75 4.34 4.77 1tqzA4 ALA 72 HB3 0.07 0.00 0.01 -0.04 1.41 1.46 1tqzA4 PRO 73 HA 0.14 0.02 0.55 -0.51 4.44 4.64 1tqzA4 PRO 73 HB2 0.02 0.03 -0.03 -0.04 2.28 2.25 1tqzA4 PRO 73 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 1tqzA4 PRO 73 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1tqzA4 PRO 73 HG3 -0.02 0.05 0.05 -0.04 2.03 2.08 1tqzA4 PRO 73 HD2 0.03 0.13 0.22 -0.04 3.68 4.02 1tqzA4 PRO 73 HD3 0.01 0.13 -0.01 -0.04 3.65 3.75 1tqzA4 VAL 74 H 0.13 0.70 0.54 -0.55 8.24 9.07 1tqzA4 VAL 74 HA 0.06 0.13 0.87 -0.75 4.13 4.44 1tqzA4 VAL 74 HB 0.06 -0.10 -0.00 -0.04 2.12 2.04 1tqzA4 VAL 74 HG13 0.06 0.09 -0.25 -0.04 0.97 0.83 1tqzA4 VAL 74 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.87 1tqzA4 GLU 75 H 0.06 0.15 0.11 -0.55 8.60 8.37 1tqzA4 GLU 75 HA 0.06 0.12 0.50 -0.75 4.29 4.22 1tqzA4 GLU 75 HB2 0.07 -0.19 0.05 -0.04 2.09 1.98 1tqzA4 GLU 75 HB3 0.10 0.10 0.15 -0.04 1.99 2.30 1tqzA4 GLU 75 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 1tqzA4 GLU 75 HG3 0.04 0.01 -0.00 -0.04 2.34 2.35 1tqzA4 GLN 76 H 0.07 -0.04 -0.70 -0.55 8.47 7.25 1tqzA4 GLN 76 HA 0.06 -0.01 0.34 -0.75 4.36 4.00 1tqzA4 GLN 76 HB2 -0.01 0.04 -0.03 -0.04 2.15 2.10 1tqzA4 GLN 76 HB3 0.02 -0.07 -0.07 -0.04 2.02 1.86 1tqzA4 GLN 76 HG2 0.01 -0.18 -0.34 -0.04 2.40 1.84 1tqzA4 GLN 76 HG3 0.03 0.38 -0.28 -0.04 2.39 2.48 1tqzA4 GLN 76 HE21 -0.03 0.11 0.26 -0.04 6.97 7.27 1tqzA4 GLN 76 HE22 -0.10 -0.09 0.12 -0.04 7.69 7.58 1tqzA4 TYR 77 H 0.14 0.13 -0.04 -0.55 8.29 7.96 1tqzA4 TYR 77 HA 0.01 0.17 0.54 -0.75 4.56 4.53 1tqzA4 TYR 77 HB2 0.01 0.24 -0.34 -0.04 3.06 2.94 1tqzA4 TYR 77 HB3 0.01 -0.17 0.00 -0.04 2.98 2.78 1tqzA4 TYR 77 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.95 1tqzA4 TYR 77 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 1tqzA4 PRO 78 HA 0.10 0.17 0.34 -0.51 4.44 4.54 1tqzA4 PRO 78 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 1tqzA4 PRO 78 HB3 -0.02 0.08 -0.00 -0.04 2.02 2.03 1tqzA4 PRO 78 HG2 0.03 -0.04 -0.53 -0.04 2.03 1.46 1tqzA4 PRO 78 HG3 -0.00 -0.15 -0.12 -0.04 2.03 1.72 1tqzA4 PRO 78 HD2 0.12 -0.01 0.01 -0.04 3.68 3.76 1tqzA4 PRO 78 HD3 0.05 0.14 -0.00 -0.04 3.65 3.80 1tqzA4 GLY 79 H 0.13 0.64 0.09 -0.55 8.43 8.74 1tqzA4 GLY 79 HA2 0.07 0.00 0.42 -0.51 4.01 4.00 1tqzA4 GLY 79 HA3 0.14 0.05 0.31 -0.51 4.01 4.00 1tqzA4 ILE 80 H -0.03 0.30 0.29 -0.55 8.25 8.26 1tqzA4 ILE 80 HA -0.07 0.05 0.28 -0.75 4.18 3.69 1tqzA4 ILE 80 HB -0.00 0.22 -0.43 -0.04 1.89 1.63 1tqzA4 ILE 80 HG12 -0.01 0.03 0.03 -0.04 1.49 1.49 1tqzA4 ILE 80 HG13 -0.03 -0.38 0.16 -0.04 1.21 0.91 1tqzA4 ILE 80 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.59 1tqzA4 ILE 80 HD13 -0.03 0.02 0.08 -0.04 0.88 0.90 1tqzA4 ALA 81 H -0.06 0.10 0.08 -0.55 8.40 7.97 1tqzA4 ALA 81 HA -0.08 -0.01 0.33 -0.75 4.34 3.82 1tqzA4 ALA 81 HB3 -0.29 0.09 -0.02 -0.04 1.41 1.15 1tqzA4 VAL 82 H -0.03 0.18 0.11 -0.55 8.24 7.95 1tqzA4 VAL 82 HA 0.02 0.11 0.76 -0.75 4.13 4.26 1tqzA4 VAL 82 HB -0.07 -0.04 -0.02 -0.04 2.12 1.94 1tqzA4 VAL 82 HG13 -0.03 0.01 0.05 -0.04 0.97 0.97 1tqzA4 VAL 82 HG23 -0.13 0.09 -0.35 -0.04 0.95 0.51 1tqzA4 GLU 83 H 0.14 0.46 0.19 -0.55 8.60 8.85 1tqzA4 GLU 83 HA -0.01 0.16 0.92 -0.75 4.29 4.61 1tqzA4 GLU 83 HB2 0.11 -0.02 -0.01 -0.04 2.09 2.12 1tqzA4 GLU 83 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 1tqzA4 GLU 83 HG2 -0.04 0.11 -0.01 -0.04 2.34 2.35 1tqzA4 GLU 83 HG3 0.15 -0.03 -0.37 -0.04 2.34 2.04 1tqzA4 THR 84 H -0.02 0.18 0.14 -0.55 8.28 8.03 1tqzA4 THR 84 HA 0.08 0.16 1.03 -0.75 4.39 4.91 1tqzA4 THR 84 HB 0.03 0.00 0.12 -0.04 4.32 4.43 1tqzA4 THR 84 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1tqzA4 VAL 85 H 0.11 0.22 0.21 -0.55 8.24 8.24 1tqzA4 VAL 85 HA 0.13 0.03 0.52 -0.75 4.13 4.05 1tqzA4 VAL 85 HB 0.09 -0.23 0.11 -0.04 2.12 2.05 1tqzA4 VAL 85 HG13 0.24 0.10 -0.01 -0.04 0.97 1.26 1tqzA4 VAL 85 HG23 0.10 0.07 0.24 -0.04 0.95 1.32 1tqzA4 THR 86 H 0.03 0.15 0.36 -0.55 8.28 8.27 1tqzA4 THR 86 HA 0.00 0.15 0.40 -0.75 4.39 4.19 1tqzA4 THR 86 HB 0.05 -0.07 0.12 -0.04 4.32 4.39 1tqzA4 THR 86 HG23 0.06 0.03 0.11 -0.04 1.22 1.39 1tqzA4 ASP 87 H 0.05 -0.20 -0.52 -0.55 8.40 7.19 1tqzA4 ASP 87 HA 0.03 0.20 0.58 -0.75 4.63 4.69 1tqzA4 ASP 87 HB2 0.04 -0.14 -0.22 -0.04 2.71 2.35 1tqzA4 ASP 87 HB3 0.03 0.07 0.12 -0.04 2.70 2.88 1tqzA4 SER 88 H 0.06 0.08 -0.15 -0.55 8.46 7.90 1tqzA4 SER 88 HA 0.08 -0.07 0.44 -0.75 4.49 4.19 1tqzA4 SER 88 HB2 0.05 0.02 -0.23 -0.04 3.95 3.75 1tqzA4 SER 88 HB3 0.05 0.20 0.20 -0.04 3.93 4.34 1tqzA4 SER 89 H 0.11 0.03 0.11 -0.55 8.46 8.17 1tqzA4 SER 89 HA 0.06 0.14 0.31 -0.75 4.49 4.25 1tqzA4 SER 89 HB2 0.05 -0.11 -0.56 -0.04 3.95 3.28 1tqzA4 SER 89 HB3 0.04 0.00 -0.03 -0.04 3.93 3.90 1tqzA4 ARG 90 H 0.11 0.06 0.12 -0.55 8.46 8.19 1tqzA4 ARG 90 HA 0.17 -0.03 0.35 -0.75 4.34 4.08 1tqzA4 ARG 90 HB2 0.10 0.15 0.07 -0.04 1.90 2.18 1tqzA4 ARG 90 HB3 0.09 -0.08 -0.02 -0.04 1.80 1.74 1tqzA4 ARG 90 HG2 0.06 0.35 -0.37 -0.04 1.67 1.67 1tqzA4 ARG 90 HG3 0.04 0.07 0.00 -0.04 1.67 1.74 1tqzA4 ARG 90 HD2 0.05 -0.07 -0.12 -0.04 3.22 3.03 1tqzA4 ARG 90 HD3 0.03 -0.02 -0.25 -0.04 3.22 2.94 1tqzA4 TYR 91 H 0.26 0.05 0.01 -0.55 8.29 8.06 1tqzA4 TYR 91 HA -0.19 0.11 0.54 -0.75 4.56 4.27 1tqzA4 TYR 91 HB2 -0.10 0.23 0.09 -0.04 3.06 3.24 1tqzA4 TYR 91 HB3 -0.01 -0.09 -0.30 -0.04 2.98 2.53 1tqzA4 TYR 91 HD2 -0.14 -0.07 -0.23 -0.04 7.15 6.67 1tqzA4 TYR 91 HE2 -0.30 -0.01 -0.18 -0.04 6.85 6.32 1tqzA4 PHE 92 H -1.40 0.43 0.30 -0.55 8.34 7.11 1tqzA4 PHE 92 HA -0.37 -0.04 0.56 -0.75 4.62 4.03 1tqzA4 PHE 92 HB2 -0.11 0.08 0.13 -0.04 3.15 3.21 1tqzA4 PHE 92 HB3 -0.09 0.01 0.16 -0.04 3.06 3.10 1tqzA4 PHE 92 HD2 -0.02 -0.06 -0.31 -0.04 7.28 6.85 1tqzA4 PHE 92 HE2 -0.02 -0.07 -0.11 -0.04 7.38 7.14 1tqzA4 PHE 92 HZ -0.38 -0.00 -0.16 -0.04 7.32 6.74 1tqzA4 VAL 93 H 0.00 0.54 0.39 -0.55 8.24 8.62 1tqzA4 VAL 93 HA -0.01 0.02 1.19 -0.75 4.13 4.58 1tqzA4 VAL 93 HB -0.01 -0.04 -0.18 -0.04 2.12 1.85 1tqzA4 VAL 93 HG13 0.16 0.07 -0.03 -0.04 0.97 1.12 1tqzA4 VAL 93 HG23 0.20 0.01 -0.27 -0.04 0.95 0.84 1tqzA4 ILE 94 H 0.23 0.94 0.53 -0.55 8.25 9.40 1tqzA4 ILE 94 HA 0.09 0.06 1.02 -0.75 4.18 4.60 1tqzA4 ILE 94 HB 0.02 0.09 0.03 -0.04 1.89 1.99 1tqzA4 ILE 94 HG12 0.19 -0.05 -0.13 -0.04 1.49 1.45 1tqzA4 ILE 94 HG13 0.16 0.14 0.09 -0.04 1.21 1.56 1tqzA4 ILE 94 HG23 0.08 -0.03 -0.20 -0.04 0.93 0.74 1tqzA4 ILE 94 HD13 0.10 0.00 -0.17 -0.04 0.88 0.77 1tqzA4 ARG 95 H -0.17 0.39 0.41 -0.55 8.46 8.53 1tqzA4 ARG 95 HA -0.19 0.15 1.26 -0.75 4.34 4.81 1tqzA4 ARG 95 HB2 -2.55 -0.17 -0.05 -0.04 1.90 -0.91 1tqzA4 ARG 95 HB3 -0.72 0.24 0.19 -0.04 1.80 1.47 1tqzA4 ARG 95 HG2 -0.30 0.12 -0.03 -0.04 1.67 1.41 1tqzA4 ARG 95 HG3 -0.43 -0.08 -0.53 -0.04 1.67 0.59 1tqzA4 ARG 95 HD2 -0.90 -0.06 -0.13 -0.04 3.22 2.09 1tqzA4 ARG 95 HD3 -0.45 -0.04 -0.11 -0.04 3.22 2.58 1tqzA4 ILE 96 H -0.12 0.73 0.43 -0.55 8.25 8.74 1tqzA4 ILE 96 HA -0.05 0.21 1.05 -0.75 4.18 4.64 1tqzA4 ILE 96 HB 0.01 -0.11 0.13 -0.04 1.89 1.88 1tqzA4 ILE 96 HG12 0.02 0.04 -0.09 -0.04 1.49 1.42 1tqzA4 ILE 96 HG13 0.00 -0.02 -0.41 -0.04 1.21 0.73 1tqzA4 ILE 96 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.90 1tqzA4 ILE 96 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.82 1tqzA4 GLN 97 H 0.00 0.22 0.24 -0.55 8.47 8.39 1tqzA4 GLN 97 HA -0.00 0.23 0.98 -0.75 4.36 4.82 1tqzA4 GLN 97 HB2 -0.04 0.04 -0.22 -0.04 2.15 1.88 1tqzA4 GLN 97 HB3 0.01 0.34 0.06 -0.04 2.02 2.38 1tqzA4 GLN 97 HG2 -0.01 -0.09 -0.02 -0.04 2.40 2.24 1tqzA4 GLN 97 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1tqzA4 GLN 97 HE21 -0.02 -0.06 -0.10 -0.04 6.97 6.76 1tqzA4 GLN 97 HE22 -0.01 0.01 -0.11 -0.04 7.69 7.54 1tqzA4 ASP 98 H 0.02 0.39 0.32 -0.55 8.40 8.57 1tqzA4 ASP 98 HA 0.07 0.03 0.50 -0.75 4.63 4.48 1tqzA4 ASP 98 HB2 0.06 -0.16 0.16 -0.04 2.71 2.74 1tqzA4 ASP 98 HB3 0.06 0.23 -0.03 -0.04 2.70 2.91 1tqzA4 GLY 99 H 0.08 0.25 0.02 -0.55 8.43 8.23 1tqzA4 GLY 99 HA2 0.01 0.13 0.37 -0.51 4.01 4.01 1tqzA4 GLY 99 HA3 0.01 0.10 0.43 -0.51 4.01 4.05 1tqzA4 THR 100 H -0.02 -0.01 -1.15 -0.55 8.28 6.55 1tqzA4 THR 100 HA -0.05 -0.01 0.21 -0.75 4.39 3.79 1tqzA4 THR 100 HB -0.08 0.17 0.44 -0.04 4.32 4.81 1tqzA4 THR 100 HG23 -0.08 -0.01 0.05 -0.04 1.22 1.15 1tqzA4 GLY 101 H -0.01 -0.01 0.12 -0.55 8.43 7.99 1tqzA4 GLY 101 HA2 -0.00 0.10 0.45 -0.51 4.01 4.04 1tqzA4 GLY 101 HA3 -0.00 0.09 0.27 -0.51 4.01 3.85 1tqzA4 ARG 102 H 0.01 0.19 0.29 -0.55 8.46 8.39 1tqzA4 ARG 102 HA 0.02 0.22 1.04 -0.75 4.34 4.87 1tqzA4 ARG 102 HB2 0.02 -0.03 0.20 -0.04 1.90 2.05 1tqzA4 ARG 102 HB3 0.02 0.05 0.04 -0.04 1.80 1.87 1tqzA4 ARG 102 HG2 0.01 -0.07 -0.18 -0.04 1.67 1.39 1tqzA4 ARG 102 HG3 0.02 0.02 -0.02 -0.04 1.67 1.64 1tqzA4 ARG 102 HD2 0.02 0.00 0.04 -0.04 3.22 3.24 1tqzA4 ARG 102 HD3 0.01 0.20 -0.13 -0.04 3.22 3.26 1tqzA4 SER 103 H 0.02 0.29 0.16 -0.55 8.46 8.39 1tqzA4 SER 103 HA 0.01 0.10 0.82 -0.75 4.49 4.66 1tqzA4 SER 103 HB2 -0.04 0.01 -0.00 -0.04 3.95 3.88 1tqzA4 SER 103 HB3 -0.02 -0.08 0.28 -0.04 3.93 4.07 1tqzA4 ALA 104 H 0.01 0.22 0.22 -0.55 8.40 8.30 1tqzA4 ALA 104 HA 0.08 0.18 0.99 -0.75 4.34 4.84 1tqzA4 ALA 104 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 1tqzA4 PHE 105 H 0.21 0.21 0.20 -0.55 8.34 8.41 1tqzA4 PHE 105 HA 0.06 0.16 1.07 -0.75 4.62 5.15 1tqzA4 PHE 105 HB2 0.05 -0.01 0.05 -0.04 3.15 3.21 1tqzA4 PHE 105 HB3 0.08 -0.00 0.03 -0.04 3.06 3.12 1tqzA4 PHE 105 HD2 0.06 0.10 -0.11 -0.04 7.28 7.28 1tqzA4 PHE 105 HE2 0.03 -0.05 -0.24 -0.04 7.38 7.08 1tqzA4 PHE 105 HZ 0.01 -0.11 -0.26 -0.04 7.32 6.93 1tqzA4 ILE 106 H 0.38 0.84 0.45 -0.55 8.25 9.37 1tqzA4 ILE 106 HA 0.22 0.14 0.92 -0.75 4.18 4.71 1tqzA4 ILE 106 HB 0.17 0.00 -0.01 -0.04 1.89 2.01 1tqzA4 ILE 106 HG12 0.16 -0.12 -0.57 -0.04 1.49 0.92 1tqzA4 ILE 106 HG13 0.15 -0.02 -0.16 -0.04 1.21 1.14 1tqzA4 ILE 106 HG23 0.19 -0.01 0.10 -0.04 0.93 1.17 1tqzA4 ILE 106 HD13 0.16 -0.00 -0.09 -0.04 0.88 0.91 1tqzA4 GLY 107 H 0.21 0.42 0.30 -0.55 8.43 8.82 1tqzA4 GLY 107 HA2 0.08 0.02 1.25 -0.51 4.01 4.85 1tqzA4 GLY 107 HA3 0.28 0.02 0.37 -0.51 4.01 4.17 1tqzA4 ILE 108 H -0.37 0.77 0.48 -0.55 8.25 8.59 1tqzA4 ILE 108 HA -0.33 -0.11 1.05 -0.75 4.18 4.03 1tqzA4 ILE 108 HB 0.20 -0.04 -0.01 -0.04 1.89 1.99 1tqzA4 ILE 108 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.32 1tqzA4 ILE 108 HG13 -0.14 0.16 -0.10 -0.04 1.21 1.09 1tqzA4 ILE 108 HG23 -0.60 0.02 0.03 -0.04 0.93 0.35 1tqzA4 ILE 108 HD13 0.15 -0.01 -0.32 -0.04 0.88 0.66 1tqzA4 GLY 109 H -0.43 0.83 0.34 -0.55 8.43 8.62 1tqzA4 GLY 109 HA2 -0.87 0.02 0.49 -0.51 4.01 3.13 1tqzA4 GLY 109 HA3 -0.39 0.06 0.33 -0.51 4.01 3.49 1tqzA4 PHE 110 H 0.08 0.33 0.17 -0.55 8.34 8.37 1tqzA4 PHE 110 HA -0.07 0.15 0.59 -0.75 4.62 4.54 1tqzA4 PHE 110 HB2 0.02 0.02 -0.27 -0.04 3.15 2.88 1tqzA4 PHE 110 HB3 0.04 -0.01 0.06 -0.04 3.06 3.11 1tqzA4 PHE 110 HD2 -0.05 0.02 0.14 -0.04 7.28 7.36 1tqzA4 PHE 110 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.17 1tqzA4 PHE 110 HZ -0.01 0.04 -0.13 -0.04 7.32 7.19 1tqzA4 THR 111 H -0.68 0.18 0.13 -0.55 8.28 7.36 1tqzA4 THR 111 HA -0.09 0.17 0.43 -0.75 4.39 4.14 1tqzA4 THR 111 HB -0.25 -0.04 0.05 -0.04 4.32 4.04 1tqzA4 THR 111 HG23 -0.09 0.02 0.11 -0.04 1.22 1.22 1tqzA4 ASP 112 H 0.15 0.01 -0.80 -0.55 8.40 7.21 1tqzA4 ASP 112 HA 0.07 0.23 0.66 -0.75 4.63 4.84 1tqzA4 ASP 112 HB2 0.17 -0.02 -0.11 -0.04 2.71 2.71 1tqzA4 ASP 112 HB3 0.13 -0.23 0.06 -0.04 2.70 2.61 1tqzA4 ARG 113 H 0.09 0.19 0.17 -0.55 8.46 8.36 1tqzA4 ARG 113 HA 0.16 0.18 0.71 -0.75 4.34 4.63 1tqzA4 ARG 113 HB2 0.07 0.02 0.17 -0.04 1.90 2.12 1tqzA4 ARG 113 HB3 0.08 0.07 -0.03 -0.04 1.80 1.89 1tqzA4 ARG 113 HG2 0.12 -0.02 0.03 -0.04 1.67 1.77 1tqzA4 ARG 113 HG3 0.08 0.07 0.04 -0.04 1.67 1.81 1tqzA4 ARG 113 HD2 0.07 0.07 0.03 -0.04 3.22 3.36 1tqzA4 ARG 113 HD3 0.11 0.04 0.02 -0.04 3.22 3.35 1tqzA4 GLY 114 H 0.08 0.08 0.09 -0.55 8.43 8.14 1tqzA4 GLY 114 HA2 0.02 0.13 0.38 -0.51 4.01 4.03 1tqzA4 GLY 114 HA3 0.05 0.10 0.33 -0.51 4.01 3.98 1tqzA4 ASP 115 H 0.14 0.05 -0.24 -0.55 8.40 7.81 1tqzA4 ASP 115 HA -0.00 0.13 0.43 -0.75 4.63 4.44 1tqzA4 ASP 115 HB2 0.29 -0.08 0.03 -0.04 2.71 2.91 1tqzA4 ASP 115 HB3 -0.67 0.08 -0.09 -0.04 2.70 1.98 1tqzA4 ALA 116 H 0.15 0.11 -0.32 -0.55 8.40 7.80 1tqzA4 ALA 116 HA 0.05 0.05 0.27 -0.75 4.34 3.96 1tqzA4 ALA 116 HB3 0.32 0.02 0.08 -0.04 1.41 1.79 1tqzA4 PHE 117 H 0.19 0.32 -0.77 -0.55 8.34 7.53 1tqzA4 PHE 117 HA -0.09 0.01 0.50 -0.75 4.62 4.29 1tqzA4 PHE 117 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.14 1tqzA4 PHE 117 HB3 -0.02 0.21 0.24 -0.04 3.06 3.45 1tqzA4 PHE 117 HD2 -0.04 -0.00 -0.09 -0.04 7.28 7.11 1tqzA4 PHE 117 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 1tqzA4 PHE 117 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 1tqzA4 ASP 118 H 0.26 0.43 0.13 -0.55 8.40 8.67 1tqzA4 ASP 118 HA 0.06 0.01 0.35 -0.75 4.63 4.30 1tqzA4 ASP 118 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 1tqzA4 ASP 118 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 1tqzA4 PHE 119 H 0.05 0.48 -0.32 -0.55 8.34 8.00 1tqzA4 PHE 119 HA -0.15 0.07 0.38 -0.75 4.62 4.17 1tqzA4 PHE 119 HB2 -0.18 0.04 0.05 -0.04 3.15 3.02 1tqzA4 PHE 119 HB3 -0.18 0.03 0.07 -0.04 3.06 2.94 1tqzA4 PHE 119 HD2 -0.25 0.01 -0.03 -0.04 7.28 6.97 1tqzA4 PHE 119 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1tqzA4 PHE 119 HZ 0.05 -0.01 -0.14 -0.04 7.32 7.18 1tqzA4 ASN 120 H -0.02 0.42 -0.04 -0.55 8.53 8.33 1tqzA4 ASN 120 HA -0.73 0.01 0.38 -0.75 4.76 3.66 1tqzA4 ASN 120 HB2 -0.52 0.20 0.22 -0.04 2.88 2.73 1tqzA4 ASN 120 HB3 -0.46 -0.00 0.08 -0.04 2.79 2.37 1tqzA4 ASN 120 HD21 -0.34 -0.01 -0.03 -0.04 7.03 6.61 1tqzA4 ASN 120 HD22 -0.25 -0.01 -0.04 -0.04 7.74 7.40 1tqzA4 VAL 121 H -0.50 0.68 -0.06 -0.55 8.24 7.82 1tqzA4 VAL 121 HA -0.38 -0.02 0.35 -0.75 4.13 3.33 1tqzA4 VAL 121 HB -0.33 -0.04 0.04 -0.04 2.12 1.74 1tqzA4 VAL 121 HG13 -1.26 -0.03 -0.02 -0.04 0.97 -0.38 1tqzA4 VAL 121 HG23 -0.27 0.09 -0.03 -0.04 0.95 0.70 1tqzA4 SER 122 H -0.35 0.41 -0.58 -0.55 8.46 7.40 1tqzA4 SER 122 HA -0.31 -0.00 0.52 -0.75 4.49 3.95 1tqzA4 SER 122 HB2 -0.32 0.28 0.32 -0.04 3.95 4.18 1tqzA4 SER 122 HB3 -0.27 -0.07 0.06 -0.04 3.93 3.61 1tqzA4 LEU 123 H -0.47 0.49 0.04 -0.55 8.37 7.88 1tqzA4 LEU 123 HA -0.20 0.00 0.36 -0.75 4.35 3.76 1tqzA4 LEU 123 HB2 -0.40 -0.04 0.07 -0.04 1.64 1.24 1tqzA4 LEU 123 HB3 -0.43 0.18 0.17 -0.04 1.64 1.51 1tqzA4 LEU 123 HG -0.13 -0.04 -0.04 -0.04 1.64 1.39 1tqzA4 LEU 123 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1tqzA4 LEU 123 HD23 -0.27 -0.00 -0.19 -0.04 0.89 0.39 1tqzA4 GLN 124 H -0.31 0.30 -0.55 -0.55 8.47 7.37 1tqzA4 GLN 124 HA -0.18 -0.03 0.53 -0.75 4.36 3.93 1tqzA4 GLN 124 HB2 -0.24 -0.04 0.04 -0.04 2.15 1.87 1tqzA4 GLN 124 HB3 -0.24 0.16 0.13 -0.04 2.02 2.02 1tqzA4 GLN 124 HG2 -0.14 -0.03 -0.06 -0.04 2.40 2.12 1tqzA4 GLN 124 HG3 -0.15 0.04 -0.10 -0.04 2.39 2.15 1tqzA4 GLN 124 HE21 -0.11 -0.02 -0.04 -0.04 6.97 6.75 1tqzA4 GLN 124 HE22 -0.09 -0.00 -0.05 -0.04 7.69 7.50 1tqzA4 ASP 125 H -0.33 0.45 0.05 -0.55 8.40 8.03 1tqzA4 ASP 125 HA -0.56 -0.03 0.39 -0.75 4.63 3.67 1tqzA4 ASP 125 HB2 -0.31 0.08 0.25 -0.04 2.71 2.69 1tqzA4 ASP 125 HB3 -0.54 0.04 0.07 -0.04 2.70 2.22 1tqzA4 HIS 126 H -0.45 0.36 -0.30 -0.55 8.41 7.48 1tqzA4 HIS 126 HA -0.89 0.05 0.47 -0.75 4.63 3.51 1tqzA4 HIS 126 HB2 -0.25 -0.03 0.10 -0.04 3.26 3.04 1tqzA4 HIS 126 HB3 -0.21 0.05 -0.00 -0.04 3.20 3.00 1tqzA4 HIS 126 HD2 -0.12 -0.16 -0.04 -0.04 6.97 6.61 1tqzA4 HIS 126 HE1 0.07 -0.07 -0.01 -0.04 7.75 7.70 1tqzA4 PHE 127 H -0.06 0.33 -0.10 -0.55 8.34 7.97 1tqzA4 PHE 127 HA -0.12 -0.08 0.37 -0.75 4.62 4.04 1tqzA4 PHE 127 HB2 -0.15 0.15 0.23 -0.04 3.15 3.35 1tqzA4 PHE 127 HB3 -0.16 -0.17 0.30 -0.04 3.06 2.98 1tqzA4 PHE 127 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.07 1tqzA4 PHE 127 HE2 -0.05 -0.04 -0.05 -0.04 7.38 7.20 1tqzA4 PHE 127 HZ -0.04 -0.05 -0.04 -0.04 7.32 7.15 1tqzA4 LYS 128 H 0.16 0.12 0.13 -0.55 8.42 8.27 1tqzA4 LYS 128 HA 0.10 0.11 0.68 -0.75 4.32 4.45 1tqzA4 LYS 128 HB2 0.09 -0.10 -0.02 -0.04 1.87 1.80 1tqzA4 LYS 128 HB3 0.21 -0.02 0.03 -0.04 1.79 1.97 1tqzA4 LYS 128 HG2 0.03 -0.03 0.10 -0.04 1.46 1.51 1tqzA4 LYS 128 HG3 -0.04 0.09 -0.03 -0.04 1.46 1.45 1tqzA4 LYS 128 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 1tqzA4 LYS 128 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 1tqzA4 LYS 128 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.85 1tqzA4 LYS 128 HE3 -0.04 0.00 -0.10 -0.04 2.99 2.82 1tqzA4 TRP 129 H 0.19 0.11 0.00 -0.55 7.97 7.72 1tqzA4 TRP 129 HA 0.01 0.03 0.65 -0.75 4.62 4.55 1tqzA4 TRP 129 HB2 0.01 0.12 -0.16 -0.04 3.23 3.15 1tqzA4 TRP 129 HB3 0.00 -0.07 0.20 -0.04 3.23 3.32 1tqzA4 TRP 129 HD1 -0.00 -0.25 0.12 -0.04 7.22 7.04 1tqzA4 TRP 129 HE1 -0.01 -0.14 0.06 -0.04 10.20 10.06 1tqzA4 TRP 129 HE3 0.01 -0.03 0.00 -0.04 7.59 7.54 1tqzA4 TRP 129 HZ2 0.00 -0.12 -0.02 -0.04 7.44 7.26 1tqzA4 TRP 129 HZ3 0.06 -0.03 0.02 -0.04 7.13 7.14 1tqzA4 TRP 129 HH2 0.12 -0.07 -0.02 -0.04 7.19 7.18 1tqzA4 VAL 130 H 0.19 0.10 0.03 -0.55 8.24 8.02 1tqzA4 VAL 130 HA 0.08 0.24 0.62 -0.75 4.13 4.32 1tqzA4 VAL 130 HB 0.07 -0.03 -0.00 -0.04 2.12 2.11 1tqzA4 VAL 130 HG13 0.04 0.01 0.09 -0.04 0.97 1.06 1tqzA4 VAL 130 HG23 0.09 -0.01 -0.25 -0.04 0.95 0.74 1tqzA4 LYS 131 H 0.16 0.05 0.09 -0.55 8.42 8.17 1tqzA4 LYS 131 HA 0.05 0.17 0.67 -0.75 4.32 4.45 1tqzA4 LYS 131 HB2 0.08 -0.02 0.07 -0.04 1.87 1.96 1tqzA4 LYS 131 HB3 0.10 0.01 0.04 -0.04 1.79 1.90 1tqzA4 LYS 131 HG2 0.04 0.00 -0.02 -0.04 1.46 1.44 1tqzA4 LYS 131 HG3 0.04 0.00 -0.03 -0.04 1.46 1.43 1tqzA4 LYS 131 HD2 0.02 0.00 0.03 -0.04 1.69 1.71 1tqzA4 LYS 131 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.65 1tqzA4 LYS 131 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1tqzA4 LYS 131 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1tqzA4 GLN 132 H 0.08 0.01 0.02 -0.55 8.47 8.03 1tqzA4 GLN 132 HA 0.02 0.06 0.60 -0.75 4.36 4.29 1tqzA4 GLN 132 HB2 -0.03 0.05 0.03 -0.04 2.15 2.16 1tqzA4 GLN 132 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1tqzA4 GLN 132 HG2 0.06 -0.09 -0.05 -0.04 2.40 2.28 1tqzA4 GLN 132 HG3 0.06 0.04 0.03 -0.04 2.39 2.48 1tqzA4 GLN 132 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.90 1tqzA4 GLN 132 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1tqzA4 GLU 133 H 0.00 0.09 0.06 -0.55 8.60 8.20 1tqzA4 GLU 133 HA -0.02 0.20 0.46 -0.75 4.29 4.18 1tqzA4 GLU 133 HB2 0.00 0.06 -0.23 -0.04 2.09 1.88 1tqzA4 GLU 133 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 1tqzA4 GLU 133 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 1tqzA4 GLU 133 HG3 0.01 0.06 -0.17 -0.04 2.34 2.19