============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 13 1.040 6.940 27.020 19.002 -99.200 -91.000 TRP6 13 1.020 9.015 28.178 19.269 -99.200 -91.000 PHE 27 1.000 12.855 21.535 23.333 -99.200 -91.000 PHE 29 1.000 13.657 28.789 20.168 -99.200 -91.000 PHE 37 1.000 22.066 26.329 20.631 -99.200 -91.000 HIS 45 0.900 10.546 32.161 22.846 -99.200 -91.000 PHE 53 1.000 11.475 22.584 18.226 -99.200 -91.000 TYR 54 0.840 19.548 22.074 16.403 -99.200 -91.000 PHE 65 1.000 21.431 27.545 13.496 -99.200 -91.000 HIS 81 0.900 19.751 16.154 37.732 -99.200 -91.000 HIS 88 0.900 24.524 17.239 50.289 -99.200 -91.000 PHE 113 1.000 23.239 38.261 54.763 -99.200 -91.000 HIS 114 0.900 22.824 38.469 44.733 -99.200 -91.000 HIS 116 0.900 21.976 31.715 52.065 -99.200 -91.000 PHE 119 1.000 19.616 26.909 48.165 -99.200 -91.000 TRP 130 1.040 13.699 26.005 48.211 -99.200 -91.000 TRP6 130 1.020 11.426 25.846 48.972 -99.200 -91.000 TRP 134 1.040 14.956 23.140 51.336 -99.200 -91.000 TRP6 134 1.020 12.599 22.702 51.270 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zgwA12 MET 1 HA -0.01 -0.04 0.17 -0.75 4.52 3.89 1zgwA12 MET 1 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 1zgwA12 MET 1 HB3 -0.00 0.00 0.14 -0.04 2.03 2.13 1zgwA12 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 1zgwA12 MET 1 HG3 -0.01 0.00 -0.05 -0.04 2.56 2.46 1zgwA12 MET 1 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 1zgwA12 LYS 2 H -0.01 0.08 0.13 -0.55 8.42 8.06 1zgwA12 LYS 2 HA -0.01 0.07 0.50 -0.75 4.32 4.12 1zgwA12 LYS 2 HB2 -0.01 0.25 -0.34 -0.04 1.87 1.73 1zgwA12 LYS 2 HB3 -0.01 -0.06 -0.05 -0.04 1.79 1.62 1zgwA12 LYS 2 HG2 -0.02 -0.10 -0.11 -0.04 1.46 1.18 1zgwA12 LYS 2 HG3 -0.02 0.01 0.11 -0.04 1.46 1.52 1zgwA12 LYS 2 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1zgwA12 LYS 2 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1zgwA12 LYS 2 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.91 1zgwA12 LYS 2 HE3 -0.01 0.10 0.04 -0.04 2.99 3.08 1zgwA12 LYS 3 H -0.02 0.13 0.21 -0.55 8.42 8.19 1zgwA12 LYS 3 HA -0.04 0.05 0.85 -0.75 4.32 4.43 1zgwA12 LYS 3 HB2 -0.02 0.08 0.15 -0.04 1.87 2.04 1zgwA12 LYS 3 HB3 -0.03 -0.07 0.12 -0.04 1.79 1.77 1zgwA12 LYS 3 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.41 1zgwA12 LYS 3 HG3 -0.03 -0.01 -0.22 -0.04 1.46 1.17 1zgwA12 LYS 3 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 1zgwA12 LYS 3 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 1zgwA12 LYS 3 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 1zgwA12 LYS 3 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1zgwA12 ALA 4 H -0.04 -0.08 0.16 -0.55 8.40 7.89 1zgwA12 ALA 4 HA -0.02 0.28 0.61 -0.75 4.34 4.46 1zgwA12 ALA 4 HB3 -0.03 0.00 0.03 -0.04 1.41 1.37 1zgwA12 THR 5 H -0.02 0.18 0.04 -0.55 8.28 7.94 1zgwA12 THR 5 HA -0.01 0.16 0.38 -0.75 4.39 4.16 1zgwA12 THR 5 HB -0.01 0.06 0.19 -0.04 4.32 4.53 1zgwA12 THR 5 HG23 -0.01 0.02 0.04 -0.04 1.22 1.24 1zgwA12 CYS 6 H -0.02 0.61 -0.83 -0.55 8.50 7.71 1zgwA12 CYS 6 HA -0.03 -0.01 0.26 -0.75 4.58 4.05 1zgwA12 CYS 6 HB2 -0.01 0.29 0.48 -0.04 2.97 3.70 1zgwA12 CYS 6 HB3 -0.00 -0.02 0.18 -0.04 2.97 3.09 1zgwA12 LEU 7 H -0.05 -0.11 -0.11 -0.55 8.37 7.55 1zgwA12 LEU 7 HA -0.09 0.17 0.35 -0.75 4.35 4.02 1zgwA12 LEU 7 HB2 -0.03 0.14 -0.81 -0.04 1.64 0.89 1zgwA12 LEU 7 HB3 -0.03 -0.07 0.04 -0.04 1.64 1.54 1zgwA12 LEU 7 HG -0.02 0.02 0.02 -0.04 1.64 1.63 1zgwA12 LEU 7 HD13 -0.03 -0.03 0.07 -0.04 0.93 0.90 1zgwA12 LEU 7 HD23 -0.02 0.02 0.14 -0.04 0.89 0.99 1zgwA12 THR 8 H -0.12 0.16 0.06 -0.55 8.28 7.84 1zgwA12 THR 8 HA -0.08 0.21 0.61 -0.75 4.39 4.38 1zgwA12 THR 8 HB -0.13 0.06 0.27 -0.04 4.32 4.48 1zgwA12 THR 8 HG23 -0.06 0.04 0.18 -0.04 1.22 1.34 1zgwA12 ASP 9 H -0.13 0.78 -0.17 -0.55 8.40 8.33 1zgwA12 ASP 9 HA -0.76 0.04 0.24 -0.75 4.63 3.40 1zgwA12 ASP 9 HB2 0.24 0.07 0.03 -0.04 2.71 3.01 1zgwA12 ASP 9 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 1zgwA12 ASP 10 H -0.07 0.05 -0.55 -0.55 8.40 7.28 1zgwA12 ASP 10 HA 0.09 0.10 0.38 -0.75 4.63 4.45 1zgwA12 ASP 10 HB2 -0.02 -0.09 0.10 -0.04 2.71 2.66 1zgwA12 ASP 10 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 1zgwA12 GLN 11 H -0.09 0.21 0.01 -0.55 8.47 8.06 1zgwA12 GLN 11 HA -0.02 0.11 0.59 -0.75 4.36 4.29 1zgwA12 GLN 11 HB2 -0.05 0.06 0.13 -0.04 2.15 2.25 1zgwA12 GLN 11 HB3 -0.10 -0.01 0.12 -0.04 2.02 1.99 1zgwA12 GLN 11 HG2 -0.05 0.00 -0.10 -0.04 2.40 2.21 1zgwA12 GLN 11 HG3 -0.05 -0.10 0.11 -0.04 2.39 2.31 1zgwA12 GLN 11 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.84 1zgwA12 GLN 11 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 1zgwA12 ARG 12 H -0.32 0.65 -0.20 -0.55 8.46 8.04 1zgwA12 ARG 12 HA -0.43 0.03 0.30 -0.75 4.34 3.48 1zgwA12 ARG 12 HB2 -1.21 0.13 0.12 -0.04 1.90 0.91 1zgwA12 ARG 12 HB3 -1.95 0.04 -0.08 -0.04 1.80 -0.23 1zgwA12 ARG 12 HG2 -0.54 -0.02 -0.31 -0.04 1.67 0.76 1zgwA12 ARG 12 HG3 -0.79 -0.05 -0.30 -0.04 1.67 0.50 1zgwA12 ARG 12 HD2 -2.28 0.06 -0.12 -0.04 3.22 0.84 1zgwA12 ARG 12 HD3 -1.03 0.00 -0.06 -0.04 3.22 2.09 1zgwA12 TRP 13 H -0.10 0.60 -0.40 -0.55 7.97 7.53 1zgwA12 TRP 13 HA 0.19 0.03 0.35 -0.75 4.62 4.43 1zgwA12 TRP 13 HB2 0.28 0.06 0.13 -0.04 3.23 3.66 1zgwA12 TRP 13 HB3 0.02 0.26 0.19 -0.04 3.23 3.65 1zgwA12 TRP 13 HD1 0.02 0.02 -0.03 -0.04 7.22 7.19 1zgwA12 TRP 13 HE1 -0.01 -0.03 -0.03 -0.04 10.20 10.08 1zgwA12 TRP 13 HE3 0.29 -0.02 -0.05 -0.04 7.59 7.78 1zgwA12 TRP 13 HZ2 -0.01 0.01 -0.11 -0.04 7.44 7.29 1zgwA12 TRP 13 HZ3 -2.25 -0.01 -0.08 -0.04 7.13 4.74 1zgwA12 TRP 13 HH2 -0.17 -0.05 -0.03 -0.04 7.19 6.90 1zgwA12 GLN 14 H 0.03 0.24 -0.23 -0.55 8.47 7.97 1zgwA12 GLN 14 HA -0.25 0.02 0.42 -0.75 4.36 3.79 1zgwA12 GLN 14 HB2 -0.03 -0.01 0.16 -0.04 2.15 2.23 1zgwA12 GLN 14 HB3 -0.04 0.07 0.29 -0.04 2.02 2.29 1zgwA12 GLN 14 HG2 -0.07 0.01 -0.16 -0.04 2.40 2.14 1zgwA12 GLN 14 HG3 -0.08 -0.01 0.08 -0.04 2.39 2.34 1zgwA12 GLN 14 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.93 1zgwA12 GLN 14 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 1zgwA12 SER 15 H -0.02 0.63 -0.39 -0.55 8.46 8.14 1zgwA12 SER 15 HA -0.01 -0.02 0.47 -0.75 4.49 4.18 1zgwA12 SER 15 HB2 0.44 0.16 0.13 -0.04 3.95 4.65 1zgwA12 SER 15 HB3 0.19 -0.13 0.09 -0.04 3.93 4.04 1zgwA12 VAL 16 H -0.01 0.42 -0.14 -0.55 8.24 7.97 1zgwA12 VAL 16 HA 0.01 -0.13 0.82 -0.75 4.13 4.08 1zgwA12 VAL 16 HB -0.63 0.09 0.23 -0.04 2.12 1.77 1zgwA12 VAL 16 HG13 -0.57 -0.01 -0.03 -0.04 0.97 0.32 1zgwA12 VAL 16 HG23 0.72 -0.07 -0.23 -0.04 0.95 1.32 1zgwA12 LEU 17 H -0.65 0.53 -0.06 -0.55 8.37 7.64 1zgwA12 LEU 17 HA -0.95 0.10 0.60 -0.75 4.35 3.34 1zgwA12 LEU 17 HB2 -0.59 0.02 0.12 -0.04 1.64 1.16 1zgwA12 LEU 17 HB3 -0.57 -0.05 0.03 -0.04 1.64 1.01 1zgwA12 LEU 17 HG -2.17 0.27 0.01 -0.04 1.64 -0.29 1zgwA12 LEU 17 HD13 -0.45 -0.03 -0.06 -0.04 0.93 0.34 1zgwA12 LEU 17 HD23 -2.22 0.02 -0.27 -0.04 0.89 -1.62 1zgwA12 ALA 18 H -0.27 0.33 -0.15 -0.55 8.40 7.77 1zgwA12 ALA 18 HA -0.13 0.04 0.50 -0.75 4.34 3.99 1zgwA12 ALA 18 HB3 -0.09 -0.07 0.14 -0.04 1.41 1.35 1zgwA12 ARG 19 H -0.12 0.26 -0.53 -0.55 8.46 7.52 1zgwA12 ARG 19 HA -0.01 0.10 0.28 -0.75 4.34 3.95 1zgwA12 ARG 19 HB2 -0.03 0.14 0.24 -0.04 1.90 2.21 1zgwA12 ARG 19 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.80 1zgwA12 ARG 19 HG2 -0.05 0.14 -0.32 -0.04 1.67 1.39 1zgwA12 ARG 19 HG3 -0.08 0.05 -0.69 -0.04 1.67 0.91 1zgwA12 ARG 19 HD2 -0.01 -0.07 -0.08 -0.04 3.22 3.03 1zgwA12 ARG 19 HD3 0.02 0.12 -0.16 -0.04 3.22 3.16 1zgwA12 ASP 20 H -0.01 0.44 -0.04 -0.55 8.40 8.25 1zgwA12 ASP 20 HA 0.00 0.19 0.43 -0.75 4.63 4.50 1zgwA12 ASP 20 HB2 0.01 0.10 0.08 -0.04 2.71 2.86 1zgwA12 ASP 20 HB3 0.06 -0.08 0.21 -0.04 2.70 2.85 1zgwA12 PRO 21 HA 0.02 0.05 0.37 -0.51 4.44 4.36 1zgwA12 PRO 21 HB2 0.02 0.00 0.13 -0.04 2.28 2.39 1zgwA12 PRO 21 HB3 0.02 0.12 0.15 -0.04 2.02 2.26 1zgwA12 PRO 21 HG2 0.02 -0.03 0.01 -0.04 2.03 1.99 1zgwA12 PRO 21 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1zgwA12 PRO 21 HD2 0.01 -0.01 0.25 -0.04 3.68 3.89 1zgwA12 PRO 21 HD3 0.00 0.60 0.41 -0.04 3.65 4.62 1zgwA12 ASN 22 H 0.04 0.01 -0.98 -0.55 8.53 7.05 1zgwA12 ASN 22 HA 0.03 0.21 0.71 -0.75 4.76 4.96 1zgwA12 ASN 22 HB2 0.02 0.06 -0.03 -0.04 2.88 2.89 1zgwA12 ASN 22 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.73 1zgwA12 ASN 22 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 1zgwA12 ASN 22 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 1zgwA12 ALA 23 H 0.07 0.38 -0.08 -0.55 8.40 8.23 1zgwA12 ALA 23 HA 0.19 0.19 0.81 -0.75 4.34 4.78 1zgwA12 ALA 23 HB3 0.32 -0.01 0.03 -0.04 1.41 1.71 1zgwA12 ASP 24 H 0.05 0.11 -0.21 -0.55 8.40 7.81 1zgwA12 ASP 24 HA -0.07 0.12 0.61 -0.75 4.63 4.53 1zgwA12 ASP 24 HB2 0.01 0.15 0.07 -0.04 2.71 2.89 1zgwA12 ASP 24 HB3 0.02 0.08 -0.04 -0.04 2.70 2.72 1zgwA12 GLY 25 H 0.01 0.34 0.21 -0.55 8.43 8.44 1zgwA12 GLY 25 HA2 0.07 0.04 0.44 -0.51 4.01 4.05 1zgwA12 GLY 25 HA3 0.07 -0.01 0.91 -0.51 4.01 4.47 1zgwA12 GLU 26 H 0.11 0.18 -0.92 -0.55 8.60 7.43 1zgwA12 GLU 26 HA 0.14 0.06 0.53 -0.75 4.29 4.27 1zgwA12 GLU 26 HB2 0.16 0.04 0.01 -0.04 2.09 2.25 1zgwA12 GLU 26 HB3 0.37 0.09 0.15 -0.04 1.99 2.56 1zgwA12 GLU 26 HG2 0.17 -0.03 -0.05 -0.04 2.34 2.39 1zgwA12 GLU 26 HG3 0.12 -0.01 0.07 -0.04 2.34 2.48 1zgwA12 PHE 27 H 0.18 0.33 0.18 -0.55 8.34 8.48 1zgwA12 PHE 27 HA 0.18 0.41 0.72 -0.75 4.62 5.18 1zgwA12 PHE 27 HB2 0.24 -0.01 0.14 -0.04 3.15 3.48 1zgwA12 PHE 27 HB3 0.12 -0.04 -0.28 -0.04 3.06 2.82 1zgwA12 PHE 27 HD2 0.34 0.11 -0.03 -0.04 7.28 7.66 1zgwA12 PHE 27 HE2 0.30 -0.02 -0.18 -0.04 7.38 7.43 1zgwA12 PHE 27 HZ 0.06 0.33 -0.03 -0.04 7.32 7.64 1zgwA12 VAL 28 H 0.50 0.30 0.22 -0.55 8.24 8.71 1zgwA12 VAL 28 HA 0.06 0.17 0.75 -0.75 4.13 4.36 1zgwA12 VAL 28 HB 0.46 0.07 -0.21 -0.04 2.12 2.41 1zgwA12 VAL 28 HG13 0.16 0.02 -0.65 -0.04 0.97 0.46 1zgwA12 VAL 28 HG23 0.04 -0.05 -0.40 -0.04 0.95 0.49 1zgwA12 PHE 29 H 0.28 0.17 0.06 -0.55 8.34 8.29 1zgwA12 PHE 29 HA 0.27 0.56 1.19 -0.75 4.62 5.89 1zgwA12 PHE 29 HB2 0.28 0.09 -0.05 -0.04 3.15 3.43 1zgwA12 PHE 29 HB3 0.66 -0.07 -0.36 -0.04 3.06 3.25 1zgwA12 PHE 29 HD2 0.13 0.03 -0.18 -0.04 7.28 7.23 1zgwA12 PHE 29 HE2 0.06 0.04 0.00 -0.04 7.38 7.44 1zgwA12 PHE 29 HZ -0.10 -0.02 0.06 -0.04 7.32 7.23 1zgwA12 ALA 30 H 0.19 0.50 0.13 -0.55 8.40 8.68 1zgwA12 ALA 30 HA -0.33 0.19 0.96 -0.75 4.34 4.40 1zgwA12 ALA 30 HB3 -0.30 -0.01 -0.07 -0.04 1.41 0.99 1zgwA12 VAL 31 H -0.44 0.56 0.31 -0.55 8.24 8.13 1zgwA12 VAL 31 HA -0.10 0.54 0.75 -0.75 4.13 4.56 1zgwA12 VAL 31 HB -0.17 -0.12 0.22 -0.04 2.12 2.01 1zgwA12 VAL 31 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 1zgwA12 VAL 31 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 1zgwA12 ARG 32 H -0.13 0.92 0.42 -0.55 8.46 9.12 1zgwA12 ARG 32 HA -0.07 0.08 0.37 -0.75 4.34 3.96 1zgwA12 ARG 32 HB2 0.00 -0.03 0.21 -0.04 1.90 2.04 1zgwA12 ARG 32 HB3 0.08 0.02 0.03 -0.04 1.80 1.89 1zgwA12 ARG 32 HG2 0.40 0.03 0.02 -0.04 1.67 2.08 1zgwA12 ARG 32 HG3 0.08 0.05 -0.00 -0.04 1.67 1.76 1zgwA12 ARG 32 HD2 0.14 -0.01 -0.01 -0.04 3.22 3.29 1zgwA12 ARG 32 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 1zgwA12 THR 33 H -0.05 0.09 -0.34 -0.55 8.28 7.43 1zgwA12 THR 33 HA 0.00 0.11 0.41 -0.75 4.39 4.16 1zgwA12 THR 33 HB -0.01 -0.06 0.09 -0.04 4.32 4.29 1zgwA12 THR 33 HG23 -0.01 -0.05 -0.13 -0.04 1.22 1.00 1zgwA12 THR 34 H -0.07 0.20 -0.30 -0.55 8.28 7.56 1zgwA12 THR 34 HA -0.01 0.23 0.82 -0.75 4.39 4.67 1zgwA12 THR 34 HB -0.03 -0.03 -0.09 -0.04 4.32 4.13 1zgwA12 THR 34 HG23 -0.11 -0.01 -0.02 -0.04 1.22 1.04 1zgwA12 GLY 35 H -0.06 0.11 -0.22 -0.55 8.43 7.72 1zgwA12 GLY 35 HA2 0.17 0.02 0.28 -0.51 4.01 3.97 1zgwA12 GLY 35 HA3 0.15 0.07 0.40 -0.51 4.01 4.12 1zgwA12 ILE 36 H -0.29 0.30 -0.15 -0.55 8.25 7.56 1zgwA12 ILE 36 HA -0.12 0.41 0.87 -0.75 4.18 4.59 1zgwA12 ILE 36 HB -0.22 -0.10 -0.04 -0.04 1.89 1.49 1zgwA12 ILE 36 HG12 -0.11 0.17 -0.05 -0.04 1.49 1.45 1zgwA12 ILE 36 HG13 -0.09 0.31 -0.36 -0.04 1.21 1.03 1zgwA12 ILE 36 HG23 -0.30 -0.02 0.01 -0.04 0.93 0.58 1zgwA12 ILE 36 HD13 -0.10 -0.04 -0.04 -0.04 0.88 0.66 1zgwA12 PHE 37 H -0.41 0.28 0.04 -0.55 8.34 7.70 1zgwA12 PHE 37 HA -0.58 0.49 0.84 -0.75 4.62 4.62 1zgwA12 PHE 37 HB2 -0.34 -0.06 -0.39 -0.04 3.15 2.32 1zgwA12 PHE 37 HB3 -0.38 0.07 -0.51 -0.04 3.06 2.21 1zgwA12 PHE 37 HD2 -0.10 0.01 -0.35 -0.04 7.28 6.81 1zgwA12 PHE 37 HE2 -0.05 0.05 -0.11 -0.04 7.38 7.23 1zgwA12 PHE 37 HZ -0.05 0.01 0.04 -0.04 7.32 7.27 1zgwA12 ARG 39 H -0.03 0.03 0.16 -0.55 8.46 8.07 1zgwA12 ARG 39 HA -0.01 0.01 0.31 -0.75 4.34 3.89 1zgwA12 ARG 39 HB2 -0.01 0.01 0.12 -0.04 1.90 1.97 1zgwA12 ARG 39 HB3 -0.02 -0.08 0.09 -0.04 1.80 1.75 1zgwA12 ARG 39 HG2 -0.02 -0.18 0.16 -0.04 1.67 1.58 1zgwA12 ARG 39 HG3 0.04 -0.04 0.07 -0.04 1.67 1.70 1zgwA12 ARG 39 HD2 0.03 -0.07 0.03 -0.04 3.22 3.17 1zgwA12 ARG 39 HD3 -0.02 0.18 0.13 -0.04 3.22 3.47 1zgwA12 PRO 40 HA 0.09 0.04 0.42 -0.51 4.44 4.47 1zgwA12 PRO 40 HB2 0.04 0.23 -0.35 -0.04 2.28 2.16 1zgwA12 PRO 40 HB3 -0.06 -0.00 -0.20 -0.04 2.02 1.72 1zgwA12 PRO 40 HG2 -0.05 0.10 -0.19 -0.04 2.03 1.84 1zgwA12 PRO 40 HG3 -0.23 0.08 -0.62 -0.04 2.03 1.22 1zgwA12 PRO 40 HD2 -0.14 -0.05 0.22 -0.04 3.68 3.67 1zgwA12 PRO 40 HD3 -0.64 0.43 0.18 -0.04 3.65 3.58 1zgwA12 SER 41 H 0.02 -0.06 -0.50 -0.55 8.46 7.37 1zgwA12 SER 41 HA 0.03 0.30 0.87 -0.75 4.49 4.94 1zgwA12 SER 41 HB2 0.01 0.16 0.03 -0.04 3.95 4.10 1zgwA12 SER 41 HB3 0.01 -0.06 -0.45 -0.04 3.93 3.39 1zgwA12 CYS 42 H 0.14 0.30 -0.24 -0.55 8.50 8.17 1zgwA12 CYS 42 HA 0.01 -0.08 0.34 -0.75 4.58 4.10 1zgwA12 CYS 42 HB2 0.03 -0.01 0.14 -0.04 2.97 3.08 1zgwA12 CYS 42 HB3 -0.01 0.16 0.11 -0.04 2.97 3.18 1zgwA12 ARG 43 H 0.01 0.03 0.16 -0.55 8.46 8.10 1zgwA12 ARG 43 HA 0.05 0.26 0.66 -0.75 4.34 4.56 1zgwA12 ARG 43 HB2 0.01 0.02 0.12 -0.04 1.90 2.02 1zgwA12 ARG 43 HB3 0.01 0.11 0.06 -0.04 1.80 1.95 1zgwA12 ARG 43 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1zgwA12 ARG 43 HG3 -0.00 -0.11 -0.13 -0.04 1.67 1.39 1zgwA12 ARG 43 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 1zgwA12 ARG 43 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1zgwA12 ALA 44 H 0.00 -0.05 -0.13 -0.55 8.40 7.68 1zgwA12 ALA 44 HA 0.01 0.14 0.58 -0.75 4.34 4.31 1zgwA12 ALA 44 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.38 1zgwA12 ARG 45 H 0.01 0.15 0.03 -0.55 8.46 8.10 1zgwA12 ARG 45 HA 0.13 0.11 0.25 -0.75 4.34 4.07 1zgwA12 ARG 45 HB2 0.04 0.33 -0.33 -0.04 1.90 1.90 1zgwA12 ARG 45 HB3 0.04 -0.08 -0.19 -0.04 1.80 1.53 1zgwA12 ARG 45 HG2 0.07 -0.02 0.03 -0.04 1.67 1.70 1zgwA12 ARG 45 HG3 0.10 -0.12 0.18 -0.04 1.67 1.79 1zgwA12 ARG 45 HD2 0.05 -0.04 0.06 -0.04 3.22 3.25 1zgwA12 ARG 45 HD3 0.04 0.22 0.15 -0.04 3.22 3.59 1zgwA12 HIS 46 H 0.21 0.20 0.13 -0.55 8.41 8.40 1zgwA12 HIS 46 HA 0.30 0.15 0.85 -0.75 4.63 5.18 1zgwA12 HIS 46 HB2 0.08 -0.03 -0.06 -0.04 3.26 3.21 1zgwA12 HIS 46 HB3 0.23 0.03 -0.14 -0.04 3.20 3.28 1zgwA12 HIS 46 HD2 -0.12 -0.06 -0.05 -0.04 6.97 6.70 1zgwA12 HIS 46 HE1 -0.03 0.17 0.00 -0.04 7.75 7.86 1zgwA12 ALA 47 H 0.51 0.21 0.11 -0.55 8.40 8.69 1zgwA12 ALA 47 HA 0.17 0.18 0.86 -0.75 4.34 4.79 1zgwA12 ALA 47 HB3 0.14 0.01 -0.02 -0.04 1.41 1.50 1zgwA12 LEU 48 H 0.09 0.11 0.11 -0.55 8.37 8.13 1zgwA12 LEU 48 HA 0.09 0.10 0.33 -0.75 4.35 4.12 1zgwA12 LEU 48 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1zgwA12 LEU 48 HB3 -0.04 -0.10 0.10 -0.04 1.64 1.56 1zgwA12 LEU 48 HG 0.07 0.02 0.10 -0.04 1.64 1.79 1zgwA12 LEU 48 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1zgwA12 LEU 48 HD23 0.06 0.02 0.04 -0.04 0.89 0.98 1zgwA12 ARG 49 H -0.28 0.15 0.17 -0.55 8.46 7.96 1zgwA12 ARG 49 HA -1.27 0.14 0.39 -0.75 4.34 2.84 1zgwA12 ARG 49 HB2 -0.77 0.00 0.17 -0.04 1.90 1.26 1zgwA12 ARG 49 HB3 -0.34 -0.02 0.04 -0.04 1.80 1.44 1zgwA12 ARG 49 HG2 -0.67 0.11 0.10 -0.04 1.67 1.17 1zgwA12 ARG 49 HG3 -0.73 -0.01 0.04 -0.04 1.67 0.93 1zgwA12 ARG 49 HD2 -0.07 -0.04 -0.03 -0.04 3.22 3.04 1zgwA12 ARG 49 HD3 -0.17 -0.02 -0.13 -0.04 3.22 2.86 1zgwA12 GLU 50 H -0.19 -0.03 -0.27 -0.55 8.60 7.56 1zgwA12 GLU 50 HA -0.10 0.08 0.32 -0.75 4.29 3.83 1zgwA12 GLU 50 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.04 1zgwA12 GLU 50 HB3 -0.06 -0.13 0.03 -0.04 1.99 1.79 1zgwA12 GLU 50 HG2 -0.04 0.03 0.03 -0.04 2.34 2.31 1zgwA12 GLU 50 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.28 1zgwA12 ASN 51 H -0.09 0.11 -0.26 -0.55 8.53 7.74 1zgwA12 ASN 51 HA -0.05 0.17 0.58 -0.75 4.76 4.71 1zgwA12 ASN 51 HB2 -0.04 0.06 0.03 -0.04 2.88 2.89 1zgwA12 ASN 51 HB3 -0.04 -0.36 0.21 -0.04 2.79 2.56 1zgwA12 ASN 51 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1zgwA12 ASN 51 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1zgwA12 VAL 52 H -0.21 0.50 -0.95 -0.55 8.24 7.04 1zgwA12 VAL 52 HA -0.05 0.20 0.65 -0.75 4.13 4.17 1zgwA12 VAL 52 HB -0.54 -0.09 0.22 -0.04 2.12 1.67 1zgwA12 VAL 52 HG13 -0.65 -0.02 -0.19 -0.04 0.97 0.07 1zgwA12 VAL 52 HG23 0.21 -0.02 -0.28 -0.04 0.95 0.81 1zgwA12 SER 53 H -0.09 0.35 0.23 -0.55 8.46 8.40 1zgwA12 SER 53 HA -0.46 0.21 0.91 -0.75 4.49 4.40 1zgwA12 SER 53 HB2 -0.11 -0.00 0.12 -0.04 3.95 3.92 1zgwA12 SER 53 HB3 -0.07 0.07 -0.01 -0.04 3.93 3.88 1zgwA12 PHE 54 H -0.05 0.17 0.20 -0.55 8.34 8.12 1zgwA12 PHE 54 HA 0.52 0.54 1.18 -0.75 4.62 6.10 1zgwA12 PHE 54 HB2 0.05 -0.05 0.09 -0.04 3.15 3.20 1zgwA12 PHE 54 HB3 0.23 0.03 0.03 -0.04 3.06 3.32 1zgwA12 PHE 54 HD2 0.46 0.09 -0.06 -0.04 7.28 7.73 1zgwA12 PHE 54 HE2 0.40 -0.00 -0.17 -0.04 7.38 7.57 1zgwA12 PHE 54 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.44 1zgwA12 TYR 55 H 0.69 0.38 0.26 -0.55 8.29 9.07 1zgwA12 TYR 55 HA 0.13 0.21 0.86 -0.75 4.56 5.01 1zgwA12 TYR 55 HB2 0.05 -0.08 -0.11 -0.04 3.06 2.88 1zgwA12 TYR 55 HB3 -0.01 -0.02 0.01 -0.04 2.98 2.92 1zgwA12 TYR 55 HD2 0.03 -0.10 -0.48 -0.04 7.15 6.56 1zgwA12 TYR 55 HE2 0.02 0.05 -0.24 -0.04 6.85 6.63 1zgwA12 ALA 56 H 0.16 0.13 0.19 -0.55 8.40 8.33 1zgwA12 ALA 56 HA 0.19 0.24 0.62 -0.75 4.34 4.64 1zgwA12 ALA 56 HB3 0.09 -0.01 0.17 -0.04 1.41 1.62 1zgwA12 ASN 57 H 0.15 -0.01 0.02 -0.55 8.53 8.15 1zgwA12 ASN 57 HA 0.12 0.37 0.71 -0.75 4.76 5.20 1zgwA12 ASN 57 HB2 0.07 -0.05 0.10 -0.04 2.88 2.96 1zgwA12 ASN 57 HB3 0.08 0.23 -0.12 -0.04 2.79 2.94 1zgwA12 ASN 57 HD21 0.08 0.08 -0.04 -0.04 7.03 7.11 1zgwA12 ASN 57 HD22 0.06 0.07 0.03 -0.04 7.74 7.87 1zgwA12 ALA 58 H 0.11 0.31 0.09 -0.55 8.40 8.35 1zgwA12 ALA 58 HA -0.17 0.06 0.31 -0.75 4.34 3.78 1zgwA12 ALA 58 HB3 0.34 0.07 0.06 -0.04 1.41 1.84 1zgwA12 SER 59 H 0.02 0.07 -0.33 -0.55 8.46 7.68 1zgwA12 SER 59 HA -0.00 0.17 0.41 -0.75 4.49 4.32 1zgwA12 SER 59 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 1zgwA12 SER 59 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1zgwA12 GLU 60 H -0.01 0.08 -0.28 -0.55 8.60 7.84 1zgwA12 GLU 60 HA 0.04 0.14 0.36 -0.75 4.29 4.08 1zgwA12 GLU 60 HB2 0.10 -0.06 0.16 -0.04 2.09 2.25 1zgwA12 GLU 60 HB3 0.29 0.02 0.15 -0.04 1.99 2.41 1zgwA12 GLU 60 HG2 0.12 -0.07 0.09 -0.04 2.34 2.43 1zgwA12 GLU 60 HG3 0.29 0.08 -0.04 -0.04 2.34 2.62 1zgwA12 ALA 61 H -0.41 0.32 -0.24 -0.55 8.40 7.52 1zgwA12 ALA 61 HA -1.57 0.05 0.23 -0.75 4.34 2.30 1zgwA12 ALA 61 HB3 -2.27 0.04 -0.07 -0.04 1.41 -0.93 1zgwA12 LEU 62 H -0.49 0.57 -0.30 -0.55 8.37 7.60 1zgwA12 LEU 62 HA 0.08 0.12 0.38 -0.75 4.35 4.17 1zgwA12 LEU 62 HB2 -0.04 -0.04 0.28 -0.04 1.64 1.81 1zgwA12 LEU 62 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 1zgwA12 LEU 62 HG 0.28 0.12 0.09 -0.04 1.64 2.09 1zgwA12 LEU 62 HD13 0.13 -0.09 -0.29 -0.04 0.93 0.64 1zgwA12 LEU 62 HD23 0.26 0.01 0.05 -0.04 0.89 1.17 1zgwA12 ALA 63 H -0.12 0.34 -0.60 -0.55 8.40 7.48 1zgwA12 ALA 63 HA -0.05 0.04 0.53 -0.75 4.34 4.11 1zgwA12 ALA 63 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.45 1zgwA12 ALA 64 H -0.15 0.39 -0.38 -0.55 8.40 7.71 1zgwA12 ALA 64 HA -0.14 0.04 0.47 -0.75 4.34 3.96 1zgwA12 ALA 64 HB3 -0.25 -0.02 0.04 -0.04 1.41 1.14 1zgwA12 GLY 65 H -0.21 0.18 -0.84 -0.55 8.43 7.02 1zgwA12 GLY 65 HA2 -0.13 0.04 0.23 -0.51 4.01 3.63 1zgwA12 GLY 65 HA3 -0.26 0.07 0.56 -0.51 4.01 3.86 1zgwA12 PHE 66 H -0.07 0.16 -0.04 -0.55 8.34 7.84 1zgwA12 PHE 66 HA 0.01 0.24 0.80 -0.75 4.62 4.92 1zgwA12 PHE 66 HB2 0.06 0.03 -0.29 -0.04 3.15 2.90 1zgwA12 PHE 66 HB3 0.11 -0.06 -0.47 -0.04 3.06 2.59 1zgwA12 PHE 66 HD2 -0.14 0.04 -0.16 -0.04 7.28 6.98 1zgwA12 PHE 66 HE2 0.06 -0.03 -0.10 -0.04 7.38 7.27 1zgwA12 PHE 66 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.18 1zgwA12 ARG 67 H 0.18 0.87 0.31 -0.55 8.46 9.27 1zgwA12 ARG 67 HA 0.06 0.16 0.80 -0.75 4.34 4.61 1zgwA12 ARG 67 HB2 0.01 0.05 0.21 -0.04 1.90 2.13 1zgwA12 ARG 67 HB3 -0.01 -0.02 0.05 -0.04 1.80 1.78 1zgwA12 ARG 67 HG2 0.07 -0.00 -0.11 -0.04 1.67 1.59 1zgwA12 ARG 67 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 1zgwA12 ARG 67 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1zgwA12 ARG 67 HD3 0.03 0.05 0.00 -0.04 3.22 3.26 1zgwA12 PRO 68 HA -0.83 0.01 0.40 -0.51 4.44 3.51 1zgwA12 PRO 68 HB2 -0.24 0.02 -0.03 -0.04 2.28 1.98 1zgwA12 PRO 68 HB3 -0.28 0.01 0.07 -0.04 2.02 1.78 1zgwA12 PRO 68 HG2 -0.05 0.01 0.06 -0.04 2.03 2.01 1zgwA12 PRO 68 HG3 0.06 0.05 0.06 -0.04 2.03 2.15 1zgwA12 PRO 68 HD2 0.02 0.09 0.26 -0.04 3.68 4.00 1zgwA12 PRO 68 HD3 0.15 0.29 0.19 -0.04 3.65 4.25 1zgwA12 CYS 69 H -0.54 0.21 0.22 -0.55 8.50 7.85 1zgwA12 CYS 69 HA -0.17 0.15 0.46 -0.75 4.58 4.27 1zgwA12 CYS 69 HB2 -0.26 0.11 0.15 -0.04 2.97 2.93 1zgwA12 CYS 69 HB3 -0.30 0.03 0.21 -0.04 2.97 2.87 1zgwA12 LYS 70 H -0.10 0.23 0.21 -0.55 8.42 8.21 1zgwA12 LYS 70 HA -0.07 0.12 0.33 -0.75 4.32 3.94 1zgwA12 LYS 70 HB2 -0.05 0.03 0.18 -0.04 1.87 1.99 1zgwA12 LYS 70 HB3 -0.05 0.00 0.03 -0.04 1.79 1.74 1zgwA12 LYS 70 HG2 -0.03 0.03 0.07 -0.04 1.46 1.48 1zgwA12 LYS 70 HG3 -0.03 0.01 0.07 -0.04 1.46 1.47 1zgwA12 LYS 70 HD2 -0.04 -0.01 0.26 -0.04 1.69 1.86 1zgwA12 LYS 70 HD3 -0.04 0.02 0.06 -0.04 1.68 1.68 1zgwA12 LYS 70 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.97 1zgwA12 LYS 70 HE3 -0.02 0.01 0.05 -0.04 2.99 2.99 1zgwA12 ARG 71 H -0.10 -0.19 -1.20 -0.55 8.46 6.42 1zgwA12 ARG 71 HA -0.04 0.27 0.86 -0.75 4.34 4.68 1zgwA12 ARG 71 HB2 -0.05 -0.03 -0.09 -0.04 1.90 1.69 1zgwA12 ARG 71 HB3 -0.06 -0.07 -0.03 -0.04 1.80 1.60 1zgwA12 ARG 71 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.55 1zgwA12 ARG 71 HG3 -0.02 0.10 0.07 -0.04 1.67 1.77 1zgwA12 ARG 71 HD2 -0.03 -0.07 -0.06 -0.04 3.22 3.02 1zgwA12 ARG 71 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 1zgwA12 CYS 72 H -0.12 -0.03 0.07 -0.55 8.50 7.87 1zgwA12 CYS 72 HA -0.05 0.17 0.61 -0.75 4.58 4.55 1zgwA12 CYS 72 HB2 -0.22 -0.02 0.11 -0.04 2.97 2.80 1zgwA12 CYS 72 HB3 -0.13 0.01 0.20 -0.04 2.97 3.01 1zgwA12 GLN 73 H -0.12 0.41 -0.01 -0.55 8.47 8.21 1zgwA12 GLN 73 HA -0.07 0.05 0.62 -0.75 4.36 4.20 1zgwA12 GLN 73 HB2 -0.19 -0.16 -0.12 -0.04 2.15 1.64 1zgwA12 GLN 73 HB3 -0.09 0.07 -0.07 -0.04 2.02 1.89 1zgwA12 GLN 73 HG2 -0.05 0.02 -0.11 -0.04 2.40 2.22 1zgwA12 GLN 73 HG3 -0.03 0.04 -0.28 -0.04 2.39 2.08 1zgwA12 GLN 73 HE21 0.03 0.03 -0.04 -0.04 6.97 6.95 1zgwA12 GLN 73 HE22 0.09 -0.08 -0.03 -0.04 7.69 7.63 1zgwA12 PRO 74 HA -0.01 0.09 0.45 -0.51 4.44 4.46 1zgwA12 PRO 74 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.19 1zgwA12 PRO 74 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.99 1zgwA12 PRO 74 HG2 -0.02 0.07 -0.08 -0.04 2.03 1.95 1zgwA12 PRO 74 HG3 -0.03 0.15 0.00 -0.04 2.03 2.11 1zgwA12 PRO 74 HD2 -0.05 -0.11 -0.63 -0.04 3.68 2.85 1zgwA12 PRO 74 HD3 -0.06 0.08 -0.06 -0.04 3.65 3.58 1zgwA12 ASP 75 H -0.02 0.05 -0.48 -0.55 8.40 7.40 1zgwA12 ASP 75 HA 0.00 0.07 0.41 -0.75 4.63 4.36 1zgwA12 ASP 75 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 1zgwA12 ASP 75 HB3 -0.01 0.10 0.10 -0.04 2.70 2.85 1zgwA12 LYS 76 H 0.02 0.15 0.11 -0.55 8.42 8.15 1zgwA12 LYS 76 HA 0.03 0.16 0.76 -0.75 4.32 4.51 1zgwA12 LYS 76 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 1zgwA12 LYS 76 HB3 0.04 -0.08 -0.23 -0.04 1.79 1.48 1zgwA12 LYS 76 HG2 0.02 0.10 -0.31 -0.04 1.46 1.23 1zgwA12 LYS 76 HG3 0.03 0.00 -0.11 -0.04 1.46 1.35 1zgwA12 LYS 76 HD2 0.05 -0.16 -0.18 -0.04 1.69 1.35 1zgwA12 LYS 76 HD3 0.03 0.11 -0.07 -0.04 1.68 1.71 1zgwA12 LYS 76 HE2 0.02 0.02 -0.08 -0.04 2.99 2.92 1zgwA12 LYS 76 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.88 1zgwA12 ALA 77 H 0.04 0.12 0.01 -0.55 8.40 8.02 1zgwA12 ALA 77 HA 0.02 0.23 0.63 -0.75 4.34 4.47 1zgwA12 ALA 77 HB3 0.03 -0.06 -0.02 -0.04 1.41 1.33 1zgwA12 ASN 78 H 0.05 -0.05 -0.38 -0.55 8.53 7.61 1zgwA12 ASN 78 HA 0.03 0.14 0.51 -0.75 4.76 4.68 1zgwA12 ASN 78 HB2 0.08 -0.16 0.23 -0.04 2.88 2.99 1zgwA12 ASN 78 HB3 0.07 -0.06 0.04 -0.04 2.79 2.80 1zgwA12 ASN 78 HD21 0.03 0.04 0.07 -0.04 7.03 7.13 1zgwA12 ASN 78 HD22 0.06 -0.05 -0.68 -0.04 7.74 7.03 1zgwA12 PRO 79 HA 0.19 0.08 0.32 -0.51 4.44 4.53 1zgwA12 PRO 79 HB2 0.07 0.09 -0.02 -0.04 2.28 2.37 1zgwA12 PRO 79 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 1zgwA12 PRO 79 HG2 0.05 -0.09 -0.06 -0.04 2.03 1.90 1zgwA12 PRO 79 HG3 0.06 0.13 0.07 -0.04 2.03 2.24 1zgwA12 PRO 79 HD2 0.06 -0.24 -0.02 -0.04 3.68 3.43 1zgwA12 PRO 79 HD3 0.08 0.20 0.13 -0.04 3.65 4.02 1zgwA12 ARG 80 H 0.05 0.40 -1.05 -0.55 8.46 7.31 1zgwA12 ARG 80 HA 0.05 -0.04 0.25 -0.75 4.34 3.85 1zgwA12 ARG 80 HB2 0.03 0.13 -0.34 -0.04 1.90 1.68 1zgwA12 ARG 80 HB3 0.03 -0.09 0.13 -0.04 1.80 1.84 1zgwA12 ARG 80 HG2 0.05 -0.13 -0.08 -0.04 1.67 1.47 1zgwA12 ARG 80 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 1zgwA12 ARG 80 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 1zgwA12 ARG 80 HD3 0.04 0.17 0.04 -0.04 3.22 3.42 1zgwA12 GLN 81 H 0.01 0.34 -0.02 -0.55 8.47 8.25 1zgwA12 GLN 81 HA 0.05 0.06 0.33 -0.75 4.36 4.04 1zgwA12 GLN 81 HB2 -0.10 0.15 0.17 -0.04 2.15 2.33 1zgwA12 GLN 81 HB3 -0.09 -0.04 0.01 -0.04 2.02 1.85 1zgwA12 GLN 81 HG2 0.01 0.05 0.11 -0.04 2.40 2.53 1zgwA12 GLN 81 HG3 -0.01 0.01 0.06 -0.04 2.39 2.41 1zgwA12 GLN 81 HE21 0.05 0.07 0.02 -0.04 6.97 7.08 1zgwA12 GLN 81 HE22 0.09 0.03 0.05 -0.04 7.69 7.83 1zgwA12 HIS 82 H 0.03 0.29 -0.52 -0.55 8.41 7.67 1zgwA12 HIS 82 HA 0.04 0.03 0.46 -0.75 4.63 4.40 1zgwA12 HIS 82 HB2 0.03 0.10 0.16 -0.04 3.26 3.51 1zgwA12 HIS 82 HB3 0.02 -0.02 0.02 -0.04 3.20 3.18 1zgwA12 HIS 82 HD2 0.03 -0.02 -0.09 -0.04 6.97 6.85 1zgwA12 HIS 82 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 1zgwA12 ARG 83 H 0.12 0.70 0.01 -0.55 8.46 8.73 1zgwA12 ARG 83 HA 0.05 -0.02 0.42 -0.75 4.34 4.04 1zgwA12 ARG 83 HB2 0.06 0.04 0.13 -0.04 1.90 2.09 1zgwA12 ARG 83 HB3 0.05 0.14 0.11 -0.04 1.80 2.06 1zgwA12 ARG 83 HG2 0.00 -0.09 0.11 -0.04 1.67 1.65 1zgwA12 ARG 83 HG3 0.01 -0.01 0.04 -0.04 1.67 1.66 1zgwA12 ARG 83 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1zgwA12 ARG 83 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 1zgwA12 LEU 84 H 0.09 0.38 -0.59 -0.55 8.37 7.70 1zgwA12 LEU 84 HA 0.11 0.00 0.49 -0.75 4.35 4.20 1zgwA12 LEU 84 HB2 0.11 0.09 0.11 -0.04 1.64 1.91 1zgwA12 LEU 84 HB3 0.18 0.01 0.01 -0.04 1.64 1.81 1zgwA12 LEU 84 HG 0.24 0.01 0.01 -0.04 1.64 1.86 1zgwA12 LEU 84 HD13 0.27 -0.03 0.09 -0.04 0.93 1.23 1zgwA12 LEU 84 HD23 0.10 0.07 -0.52 -0.04 0.89 0.50 1zgwA12 ASP 85 H 0.10 0.44 -0.14 -0.55 8.40 8.26 1zgwA12 ASP 85 HA 0.09 0.00 0.40 -0.75 4.63 4.37 1zgwA12 ASP 85 HB2 0.13 0.27 0.30 -0.04 2.71 3.37 1zgwA12 ASP 85 HB3 0.09 -0.06 0.04 -0.04 2.70 2.73 1zgwA12 LYS 86 H 0.07 0.38 -0.39 -0.55 8.42 7.92 1zgwA12 LYS 86 HA 0.03 0.00 0.36 -0.75 4.32 3.96 1zgwA12 LYS 86 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1zgwA12 LYS 86 HB3 -0.01 0.26 0.16 -0.04 1.79 2.16 1zgwA12 LYS 86 HG2 -0.05 -0.02 -0.09 -0.04 1.46 1.26 1zgwA12 LYS 86 HG3 -0.05 -0.06 0.02 -0.04 1.46 1.33 1zgwA12 LYS 86 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1zgwA12 LYS 86 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 1zgwA12 LYS 86 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.85 1zgwA12 LYS 86 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.82 1zgwA12 ILE 87 H -0.04 0.45 -0.14 -0.55 8.25 7.97 1zgwA12 ILE 87 HA -0.32 -0.03 0.40 -0.75 4.18 3.47 1zgwA12 ILE 87 HB -0.55 0.10 0.12 -0.04 1.89 1.51 1zgwA12 ILE 87 HG12 -0.18 -0.07 0.12 -0.04 1.49 1.32 1zgwA12 ILE 87 HG13 -0.06 0.16 0.31 -0.04 1.21 1.58 1zgwA12 ILE 87 HG23 -1.76 -0.04 0.05 -0.04 0.93 -0.86 1zgwA12 ILE 87 HD13 -0.14 -0.03 -0.01 -0.04 0.88 0.66 1zgwA12 THR 88 H 0.18 0.55 -0.26 -0.55 8.28 8.20 1zgwA12 THR 88 HA 0.61 -0.02 0.36 -0.75 4.39 4.59 1zgwA12 THR 88 HB 0.07 0.24 0.20 -0.04 4.32 4.78 1zgwA12 THR 88 HG23 -0.30 -0.02 -0.01 -0.04 1.22 0.85 1zgwA12 HIS 89 H 0.17 0.50 -0.22 -0.55 8.41 8.31 1zgwA12 HIS 89 HA 0.02 -0.03 0.39 -0.75 4.63 4.25 1zgwA12 HIS 89 HB2 0.01 0.07 0.21 -0.04 3.26 3.51 1zgwA12 HIS 89 HB3 0.00 0.12 0.14 -0.04 3.20 3.41 1zgwA12 HIS 89 HD2 0.01 -0.06 -0.05 -0.04 6.97 6.83 1zgwA12 HIS 89 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1zgwA12 ALA 90 H 0.12 0.37 -0.34 -0.55 8.40 8.01 1zgwA12 ALA 90 HA 0.11 -0.06 0.40 -0.75 4.34 4.04 1zgwA12 ALA 90 HB3 -0.03 -0.01 0.19 -0.04 1.41 1.52 1zgwA12 CYS 91 H 0.32 0.52 -0.26 -0.55 8.50 8.53 1zgwA12 CYS 91 HA 0.28 -0.06 0.40 -0.75 4.58 4.46 1zgwA12 CYS 91 HB2 0.46 -0.11 0.13 -0.04 2.97 3.41 1zgwA12 CYS 91 HB3 0.31 0.26 0.23 -0.04 2.97 3.73 1zgwA12 ARG 92 H 0.08 0.41 -0.06 -0.55 8.46 8.34 1zgwA12 ARG 92 HA 0.01 0.01 0.33 -0.75 4.34 3.94 1zgwA12 ARG 92 HB2 -0.15 -0.01 0.17 -0.04 1.90 1.86 1zgwA12 ARG 92 HB3 -0.12 0.09 0.22 -0.04 1.80 1.95 1zgwA12 ARG 92 HG2 -0.10 -0.03 -0.05 -0.04 1.67 1.44 1zgwA12 ARG 92 HG3 -0.06 0.01 0.04 -0.04 1.67 1.62 1zgwA12 ARG 92 HD2 -0.12 0.01 0.01 -0.04 3.22 3.08 1zgwA12 ARG 92 HD3 -0.26 -0.00 0.02 -0.04 3.22 2.94 1zgwA12 LEU 93 H 0.10 0.57 -0.10 -0.55 8.37 8.39 1zgwA12 LEU 93 HA 0.07 -0.06 0.45 -0.75 4.35 4.05 1zgwA12 LEU 93 HB2 0.13 0.14 0.19 -0.04 1.64 2.06 1zgwA12 LEU 93 HB3 0.09 -0.05 0.06 -0.04 1.64 1.70 1zgwA12 LEU 93 HG 0.07 -0.03 0.08 -0.04 1.64 1.72 1zgwA12 LEU 93 HD13 0.13 0.01 0.02 -0.04 0.93 1.05 1zgwA12 LEU 93 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1zgwA12 LEU 94 H 0.12 0.54 -0.25 -0.55 8.37 8.23 1zgwA12 LEU 94 HA 0.10 -0.14 0.39 -0.75 4.35 3.94 1zgwA12 LEU 94 HB2 0.17 0.24 0.28 -0.04 1.64 2.29 1zgwA12 LEU 94 HB3 0.13 -0.04 0.04 -0.04 1.64 1.73 1zgwA12 LEU 94 HG 0.16 -0.23 0.06 -0.04 1.64 1.58 1zgwA12 LEU 94 HD13 0.23 -0.02 -0.13 -0.04 0.93 0.97 1zgwA12 LEU 94 HD23 0.31 -0.03 -0.02 -0.04 0.89 1.11 1zgwA12 GLU 95 H 0.07 0.34 -0.50 -0.55 8.60 7.96 1zgwA12 GLU 95 HA 0.04 0.13 0.83 -0.75 4.29 4.53 1zgwA12 GLU 95 HB2 0.05 -0.08 -0.06 -0.04 2.09 1.96 1zgwA12 GLU 95 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 1zgwA12 GLU 95 HG2 0.03 0.11 0.10 -0.04 2.34 2.54 1zgwA12 GLU 95 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 1zgwA12 GLN 96 H 0.04 0.20 0.16 -0.55 8.47 8.33 1zgwA12 GLN 96 HA 0.02 0.10 0.72 -0.75 4.36 4.44 1zgwA12 GLN 96 HB2 0.01 0.03 0.01 -0.04 2.15 2.16 1zgwA12 GLN 96 HB3 0.03 -0.16 0.12 -0.04 2.02 1.98 1zgwA12 GLN 96 HG2 0.02 -0.09 -0.09 -0.04 2.40 2.20 1zgwA12 GLN 96 HG3 0.01 0.03 0.00 -0.04 2.39 2.40 1zgwA12 GLN 96 HE21 -0.01 0.13 0.00 -0.04 6.97 7.05 1zgwA12 GLN 96 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.57 1zgwA12 GLU 97 H 0.04 0.20 0.13 -0.55 8.60 8.42 1zgwA12 GLU 97 HA 0.02 0.09 0.59 -0.75 4.29 4.24 1zgwA12 GLU 97 HB2 0.03 -0.19 0.19 -0.04 2.09 2.08 1zgwA12 GLU 97 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 1zgwA12 GLU 97 HG2 0.05 0.05 0.18 -0.04 2.34 2.57 1zgwA12 GLU 97 HG3 0.04 0.16 -0.32 -0.04 2.34 2.18 1zgwA12 THR 98 H 0.03 0.01 0.10 -0.55 8.28 7.87 1zgwA12 THR 98 HA 0.03 0.24 0.79 -0.75 4.39 4.69 1zgwA12 THR 98 HB 0.02 -0.05 0.19 -0.04 4.32 4.44 1zgwA12 THR 98 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1zgwA12 PRO 99 HA 0.04 0.03 0.44 -0.51 4.44 4.43 1zgwA12 PRO 99 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 1zgwA12 PRO 99 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 1zgwA12 PRO 99 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 1zgwA12 PRO 99 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 1zgwA12 PRO 99 HD2 0.03 -0.18 0.27 -0.04 3.68 3.76 1zgwA12 PRO 99 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1zgwA12 VAL 100 H 0.05 0.03 0.19 -0.55 8.24 7.96 1zgwA12 VAL 100 HA 0.07 0.24 0.43 -0.75 4.13 4.12 1zgwA12 VAL 100 HB 0.09 -0.13 0.08 -0.04 2.12 2.12 1zgwA12 VAL 100 HG13 0.15 -0.00 -0.01 -0.04 0.97 1.07 1zgwA12 VAL 100 HG23 0.08 0.06 0.07 -0.04 0.95 1.12 1zgwA12 THR 101 H 0.08 0.27 0.01 -0.55 8.28 8.09 1zgwA12 THR 101 HA 0.04 0.08 0.96 -0.75 4.39 4.72 1zgwA12 THR 101 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 1zgwA12 THR 101 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1zgwA12 LEU 102 H 0.03 0.01 0.14 -0.55 8.37 8.00 1zgwA12 LEU 102 HA -0.02 0.23 0.81 -0.75 4.35 4.62 1zgwA12 LEU 102 HB2 0.05 0.03 -0.07 -0.04 1.64 1.61 1zgwA12 LEU 102 HB3 0.01 -0.03 -0.05 -0.04 1.64 1.54 1zgwA12 LEU 102 HG -0.11 -0.03 0.06 -0.04 1.64 1.52 1zgwA12 LEU 102 HD13 0.01 0.06 -0.17 -0.04 0.93 0.79 1zgwA12 LEU 102 HD23 -0.16 -0.03 0.02 -0.04 0.89 0.68 1zgwA12 GLU 103 H 0.02 -0.06 0.18 -0.55 8.60 8.20 1zgwA12 GLU 103 HA 0.01 0.08 0.34 -0.75 4.29 3.97 1zgwA12 GLU 103 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 1zgwA12 GLU 103 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 1zgwA12 GLU 103 HG2 0.01 0.06 -0.00 -0.04 2.34 2.36 1zgwA12 GLU 103 HG3 0.00 0.03 -0.13 -0.04 2.34 2.20 1zgwA12 ALA 104 H -0.00 0.07 -0.36 -0.55 8.40 7.56 1zgwA12 ALA 104 HA -0.01 0.12 0.42 -0.75 4.34 4.12 1zgwA12 ALA 104 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1zgwA12 LEU 105 H -0.02 0.07 -0.19 -0.55 8.37 7.68 1zgwA12 LEU 105 HA -0.02 0.09 0.44 -0.75 4.35 4.10 1zgwA12 LEU 105 HB2 -0.05 -0.03 0.18 -0.04 1.64 1.70 1zgwA12 LEU 105 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.62 1zgwA12 LEU 105 HG -0.05 0.01 0.02 -0.04 1.64 1.58 1zgwA12 LEU 105 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 1zgwA12 LEU 105 HD23 -0.15 0.01 0.00 -0.04 0.89 0.71 1zgwA12 ALA 106 H -0.01 0.67 0.03 -0.55 8.40 8.55 1zgwA12 ALA 106 HA 0.02 -0.02 0.29 -0.75 4.34 3.87 1zgwA12 ALA 106 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 1zgwA12 ASP 107 H 0.00 0.41 -0.40 -0.55 8.40 7.87 1zgwA12 ASP 107 HA 0.00 -0.00 0.40 -0.75 4.63 4.28 1zgwA12 ASP 107 HB2 -0.00 0.23 0.23 -0.04 2.71 3.12 1zgwA12 ASP 107 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 1zgwA12 GLN 108 H -0.00 0.39 -0.20 -0.55 8.47 8.11 1zgwA12 GLN 108 HA -0.00 0.00 0.41 -0.75 4.36 4.02 1zgwA12 GLN 108 HB2 -0.01 0.04 0.18 -0.04 2.15 2.32 1zgwA12 GLN 108 HB3 -0.01 0.07 0.24 -0.04 2.02 2.28 1zgwA12 GLN 108 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.37 1zgwA12 GLN 108 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1zgwA12 GLN 108 HE21 0.00 0.02 -0.16 -0.04 6.97 6.79 1zgwA12 GLN 108 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 1zgwA12 VAL 109 H 0.01 0.46 -0.12 -0.55 8.24 8.03 1zgwA12 VAL 109 HA 0.01 0.12 0.61 -0.75 4.13 4.12 1zgwA12 VAL 109 HB 0.04 -0.08 -0.09 -0.04 2.12 1.96 1zgwA12 VAL 109 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 1zgwA12 VAL 109 HG23 0.01 0.02 -0.08 -0.04 0.95 0.87 1zgwA12 ALA 110 H 0.01 0.37 -0.21 -0.55 8.40 8.03 1zgwA12 ALA 110 HA 0.00 -0.00 0.31 -0.75 4.34 3.90 1zgwA12 ALA 110 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 1zgwA12 MET 111 H 0.03 0.39 0.13 -0.55 8.47 8.47 1zgwA12 MET 111 HA 0.01 0.18 0.78 -0.75 4.52 4.74 1zgwA12 MET 111 HB2 0.12 -0.18 0.04 -0.04 2.15 2.10 1zgwA12 MET 111 HB3 0.04 0.17 -0.27 -0.04 2.03 1.93 1zgwA12 MET 111 HG2 0.07 -0.00 -0.10 -0.04 2.63 2.55 1zgwA12 MET 111 HG3 0.13 -0.04 -0.30 -0.04 2.56 2.30 1zgwA12 MET 111 HE3 0.07 0.02 -0.17 -0.04 2.10 1.98 1zgwA12 SER 112 H 0.06 0.11 0.13 -0.55 8.46 8.21 1zgwA12 SER 112 HA 0.01 0.19 0.44 -0.75 4.49 4.38 1zgwA12 SER 112 HB2 -0.05 -0.16 0.12 -0.04 3.95 3.81 1zgwA12 SER 112 HB3 -0.05 0.13 0.13 -0.04 3.93 4.11 1zgwA12 PRO 113 HA 0.10 0.09 0.38 -0.51 4.44 4.50 1zgwA12 PRO 113 HB2 0.32 0.09 0.01 -0.04 2.28 2.66 1zgwA12 PRO 113 HB3 0.11 0.03 0.09 -0.04 2.02 2.22 1zgwA12 PRO 113 HG2 -0.14 0.02 0.11 -0.04 2.03 1.98 1zgwA12 PRO 113 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1zgwA12 PRO 113 HD2 -0.11 0.10 0.25 -0.04 3.68 3.88 1zgwA12 PRO 113 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 1zgwA12 PHE 114 H 0.20 0.15 -0.18 -0.55 8.34 7.96 1zgwA12 PHE 114 HA 0.19 0.11 0.46 -0.75 4.62 4.63 1zgwA12 PHE 114 HB2 0.09 -0.03 0.09 -0.04 3.15 3.26 1zgwA12 PHE 114 HB3 0.08 0.06 0.00 -0.04 3.06 3.16 1zgwA12 PHE 114 HD2 0.09 -0.06 -0.12 -0.04 7.28 7.15 1zgwA12 PHE 114 HE2 0.03 0.04 -0.01 -0.04 7.38 7.40 1zgwA12 PHE 114 HZ 0.02 0.05 0.00 -0.04 7.32 7.35 1zgwA12 HIS 115 H 0.29 0.07 -0.24 -0.55 8.41 7.99 1zgwA12 HIS 115 HA 0.12 0.09 0.46 -0.75 4.63 4.54 1zgwA12 HIS 115 HB2 0.08 -0.05 0.09 -0.04 3.26 3.35 1zgwA12 HIS 115 HB3 0.06 0.08 -0.02 -0.04 3.20 3.27 1zgwA12 HIS 115 HD2 0.06 -0.01 -0.01 -0.04 6.97 6.97 1zgwA12 HIS 115 HE1 0.03 0.06 -0.05 -0.04 7.75 7.75 1zgwA12 LEU 116 H 0.14 0.32 -0.52 -0.55 8.37 7.76 1zgwA12 LEU 116 HA 0.02 0.08 0.33 -0.75 4.35 4.03 1zgwA12 LEU 116 HB2 0.02 0.12 -0.00 -0.04 1.64 1.73 1zgwA12 LEU 116 HB3 -0.09 0.12 0.12 -0.04 1.64 1.75 1zgwA12 LEU 116 HG -0.06 -0.09 0.00 -0.04 1.64 1.45 1zgwA12 LEU 116 HD13 -0.18 0.01 -0.19 -0.04 0.93 0.53 1zgwA12 LEU 116 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.71 1zgwA12 HIS 117 H 0.12 0.46 -0.20 -0.55 8.41 8.24 1zgwA12 HIS 117 HA 0.27 0.08 0.33 -0.75 4.63 4.55 1zgwA12 HIS 117 HB2 0.04 0.23 0.26 -0.04 3.26 3.75 1zgwA12 HIS 117 HB3 0.01 -0.26 0.10 -0.04 3.20 3.01 1zgwA12 HIS 117 HD2 0.21 -0.01 -0.06 -0.04 6.97 7.07 1zgwA12 HIS 117 HE1 0.14 -0.01 -0.04 -0.04 7.75 7.80 1zgwA12 ARG 118 H 0.00 0.43 -0.30 -0.55 8.46 8.04 1zgwA12 ARG 118 HA -0.08 -0.06 0.37 -0.75 4.34 3.82 1zgwA12 ARG 118 HB2 -0.37 0.02 0.22 -0.04 1.90 1.72 1zgwA12 ARG 118 HB3 -0.84 0.11 0.05 -0.04 1.80 1.08 1zgwA12 ARG 118 HG2 -0.15 0.03 0.02 -0.04 1.67 1.52 1zgwA12 ARG 118 HG3 -0.11 -0.02 0.08 -0.04 1.67 1.58 1zgwA12 ARG 118 HD2 -0.04 0.03 0.01 -0.04 3.22 3.18 1zgwA12 ARG 118 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1zgwA12 LEU 119 H -0.08 0.47 -0.36 -0.55 8.37 7.86 1zgwA12 LEU 119 HA 0.01 0.03 0.43 -0.75 4.35 4.06 1zgwA12 LEU 119 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 1zgwA12 LEU 119 HB3 0.02 0.20 0.22 -0.04 1.64 2.03 1zgwA12 LEU 119 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 1zgwA12 LEU 119 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.62 1zgwA12 LEU 119 HD23 0.04 -0.04 0.03 -0.04 0.89 0.88 1zgwA12 PHE 120 H 0.18 0.56 -0.09 -0.55 8.34 8.44 1zgwA12 PHE 120 HA 0.07 -0.01 0.33 -0.75 4.62 4.26 1zgwA12 PHE 120 HB2 0.03 0.05 0.18 -0.04 3.15 3.37 1zgwA12 PHE 120 HB3 0.10 0.05 0.15 -0.04 3.06 3.32 1zgwA12 PHE 120 HD2 0.18 -0.06 0.02 -0.04 7.28 7.38 1zgwA12 PHE 120 HE2 0.30 0.02 -0.09 -0.04 7.38 7.57 1zgwA12 PHE 120 HZ 0.30 0.03 -0.53 -0.04 7.32 7.08 1zgwA12 LYS 121 H 0.10 0.36 -0.48 -0.55 8.42 7.85 1zgwA12 LYS 121 HA -0.11 -0.12 0.13 -0.75 4.32 3.46 1zgwA12 LYS 121 HB2 -0.13 -0.10 -0.05 -0.04 1.87 1.55 1zgwA12 LYS 121 HB3 -0.05 0.26 0.12 -0.04 1.79 2.07 1zgwA12 LYS 121 HG2 -0.13 -0.08 -0.37 -0.04 1.46 0.83 1zgwA12 LYS 121 HG3 -0.13 -0.02 -0.14 -0.04 1.46 1.13 1zgwA12 LYS 121 HD2 -0.05 0.10 -0.08 -0.04 1.69 1.63 1zgwA12 LYS 121 HD3 -0.05 0.10 -0.69 -0.04 1.68 1.00 1zgwA12 LYS 121 HE2 -0.08 -0.05 -0.08 -0.04 2.99 2.74 1zgwA12 LYS 121 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1zgwA12 ALA 122 H 0.02 0.41 -0.10 -0.55 8.40 8.18 1zgwA12 ALA 122 HA -0.01 0.05 0.36 -0.75 4.34 3.99 1zgwA12 ALA 122 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1zgwA12 THR 123 H 0.07 0.66 -0.06 -0.55 8.28 8.40 1zgwA12 THR 123 HA 0.04 0.05 0.40 -0.75 4.39 4.14 1zgwA12 THR 123 HB 0.11 -0.04 0.07 -0.04 4.32 4.42 1zgwA12 THR 123 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 1zgwA12 THR 124 H 0.17 0.39 -0.03 -0.55 8.28 8.26 1zgwA12 THR 124 HA 0.16 -0.04 0.35 -0.75 4.39 4.10 1zgwA12 THR 124 HB 0.37 0.13 0.23 -0.04 4.32 5.01 1zgwA12 THR 124 HG23 -0.16 -0.06 -0.05 -0.04 1.22 0.91 1zgwA12 GLY 125 H 0.00 0.26 -0.88 -0.55 8.43 7.27 1zgwA12 GLY 125 HA2 -0.03 0.11 0.34 -0.51 4.01 3.91 1zgwA12 GLY 125 HA3 -0.04 0.09 0.81 -0.51 4.01 4.36 1zgwA12 MET 126 H -0.26 0.08 -0.25 -0.55 8.47 7.49 1zgwA12 MET 126 HA -0.18 0.14 0.60 -0.75 4.52 4.33 1zgwA12 MET 126 HB2 -0.22 -0.01 -0.11 -0.04 2.15 1.76 1zgwA12 MET 126 HB3 -0.23 -0.07 0.20 -0.04 2.03 1.88 1zgwA12 MET 126 HG2 -0.10 0.30 -0.39 -0.04 2.63 2.39 1zgwA12 MET 126 HG3 -0.10 -0.08 -0.05 -0.04 2.56 2.29 1zgwA12 MET 126 HE3 -0.06 -0.02 0.02 -0.04 2.10 1.99 1zgwA12 THR 127 H -0.34 0.11 -0.07 -0.55 8.28 7.44 1zgwA12 THR 127 HA -0.40 0.08 0.46 -0.75 4.39 3.77 1zgwA12 THR 127 HB -1.90 -0.01 0.11 -0.04 4.32 2.48 1zgwA12 THR 127 HG23 -0.48 -0.02 -0.06 -0.04 1.22 0.62 1zgwA12 PRO 128 HA -0.04 0.17 0.38 -0.51 4.44 4.44 1zgwA12 PRO 128 HB2 0.00 -0.30 -0.28 -0.04 2.28 1.65 1zgwA12 PRO 128 HB3 -0.03 0.10 0.12 -0.04 2.02 2.17 1zgwA12 PRO 128 HG2 -0.10 -0.05 0.06 -0.04 2.03 1.89 1zgwA12 PRO 128 HG3 -0.09 0.15 0.04 -0.04 2.03 2.09 1zgwA12 PRO 128 HD2 -0.18 0.12 0.06 -0.04 3.68 3.64 1zgwA12 PRO 128 HD3 -0.17 0.20 0.03 -0.04 3.65 3.67 1zgwA12 LYS 129 H -0.03 0.19 0.01 -0.55 8.42 8.03 1zgwA12 LYS 129 HA -0.08 0.09 0.39 -0.75 4.32 3.96 1zgwA12 LYS 129 HB2 -0.16 -0.01 0.15 -0.04 1.87 1.81 1zgwA12 LYS 129 HB3 -0.23 0.04 0.02 -0.04 1.79 1.58 1zgwA12 LYS 129 HG2 -0.39 0.05 -0.03 -0.04 1.46 1.04 1zgwA12 LYS 129 HG3 -1.03 0.01 0.10 -0.04 1.46 0.51 1zgwA12 LYS 129 HD2 -0.54 -0.02 0.05 -0.04 1.69 1.14 1zgwA12 LYS 129 HD3 -0.49 0.01 0.01 -0.04 1.68 1.17 1zgwA12 LYS 129 HE2 -0.34 0.05 -0.02 -0.04 2.99 2.63 1zgwA12 LYS 129 HE3 -0.51 0.03 -0.01 -0.04 2.99 2.46 1zgwA12 ALA 130 H -0.15 0.04 -0.56 -0.55 8.40 7.18 1zgwA12 ALA 130 HA -0.14 0.09 0.36 -0.75 4.34 3.89 1zgwA12 ALA 130 HB3 -0.14 0.03 -0.02 -0.04 1.41 1.24 1zgwA12 TRP 131 H -0.13 0.34 -0.50 -0.55 7.97 7.14 1zgwA12 TRP 131 HA -1.03 0.01 0.38 -0.75 4.62 3.23 1zgwA12 TRP 131 HB2 -0.57 0.66 0.24 -0.04 3.23 3.52 1zgwA12 TRP 131 HB3 -0.90 -0.05 -0.02 -0.04 3.23 2.22 1zgwA12 TRP 131 HD1 0.06 0.00 -0.00 -0.04 7.22 7.24 1zgwA12 TRP 131 HE1 0.31 0.02 -0.01 -0.04 10.20 10.48 1zgwA12 TRP 131 HE3 -0.76 -0.07 -0.14 -0.04 7.59 6.58 1zgwA12 TRP 131 HZ2 0.28 0.02 -0.02 -0.04 7.44 7.68 1zgwA12 TRP 131 HZ3 -0.39 -0.01 -0.04 -0.04 7.13 6.64 1zgwA12 TRP 131 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 1zgwA12 GLN 132 H -0.26 0.26 -0.32 -0.55 8.47 7.60 1zgwA12 GLN 132 HA 0.07 0.03 0.40 -0.75 4.36 4.11 1zgwA12 GLN 132 HB2 0.26 -0.03 0.05 -0.04 2.15 2.39 1zgwA12 GLN 132 HB3 -0.02 0.11 0.16 -0.04 2.02 2.24 1zgwA12 GLN 132 HG2 0.21 -0.00 0.03 -0.04 2.40 2.59 1zgwA12 GLN 132 HG3 0.42 -0.05 -0.04 -0.04 2.39 2.69 1zgwA12 GLN 132 HE21 -0.36 -0.12 0.03 -0.04 6.97 6.48 1zgwA12 GLN 132 HE22 -0.16 -0.02 -0.05 -0.04 7.69 7.42 1zgwA12 GLN 133 H -0.15 0.50 -0.14 -0.55 8.47 8.13 1zgwA12 GLN 133 HA -0.05 0.06 0.37 -0.75 4.36 3.98 1zgwA12 GLN 133 HB2 -0.13 0.00 0.09 -0.04 2.15 2.08 1zgwA12 GLN 133 HB3 -0.13 0.01 0.18 -0.04 2.02 2.05 1zgwA12 GLN 133 HG2 -0.06 0.03 -0.19 -0.04 2.40 2.13 1zgwA12 GLN 133 HG3 -0.07 -0.00 0.00 -0.04 2.39 2.28 1zgwA12 GLN 133 HE21 -0.06 0.03 -0.10 -0.04 6.97 6.80 1zgwA12 GLN 133 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.52 1zgwA12 ALA 134 H -0.25 0.68 -0.08 -0.55 8.40 8.21 1zgwA12 ALA 134 HA -0.09 0.03 0.39 -0.75 4.34 3.92 1zgwA12 ALA 134 HB3 -0.46 0.05 0.09 -0.04 1.41 1.05 1zgwA12 TRP 135 H -0.50 0.50 -0.04 -0.55 7.97 7.39 1zgwA12 TRP 135 HA -0.19 -0.01 0.31 -0.75 4.62 3.97 1zgwA12 TRP 135 HB2 -0.13 0.11 0.17 -0.04 3.23 3.35 1zgwA12 TRP 135 HB3 -0.13 -0.05 0.00 -0.04 3.23 3.01 1zgwA12 TRP 135 HD1 -0.16 -0.06 -0.03 -0.04 7.22 6.92 1zgwA12 TRP 135 HE1 -1.03 -0.04 -0.01 -0.04 10.20 9.09 1zgwA12 TRP 135 HE3 -0.31 -0.01 -0.18 -0.04 7.59 7.05 1zgwA12 TRP 135 HZ2 -1.82 -0.00 -0.00 -0.04 7.44 5.57 1zgwA12 TRP 135 HZ3 -0.34 0.00 -0.06 -0.04 7.13 6.69 1zgwA12 TRP 135 HH2 -0.68 -0.00 -0.02 -0.04 7.19 6.45 1zgwA12 ARG 136 H 0.14 0.46 -0.41 -0.55 8.46 8.10 1zgwA12 ARG 136 HA 0.07 -0.08 0.31 -0.75 4.34 3.89 1zgwA12 ARG 136 HB2 0.08 -0.02 0.01 -0.04 1.90 1.93 1zgwA12 ARG 136 HB3 0.04 0.20 0.18 -0.04 1.80 2.19 1zgwA12 ARG 136 HG2 0.02 0.02 -0.23 -0.04 1.67 1.43 1zgwA12 ARG 136 HG3 0.03 0.01 -0.07 -0.04 1.67 1.60 1zgwA12 ARG 136 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1zgwA12 ARG 136 HD3 0.05 0.01 -0.15 -0.04 3.22 3.08 1zgwA12 ALA 137 H 0.04 0.44 -0.25 -0.55 8.40 8.09 1zgwA12 ALA 137 HA 0.02 0.00 0.44 -0.75 4.34 4.04 1zgwA12 ALA 137 HB3 0.01 -0.01 0.15 -0.04 1.41 1.51 1zgwA12 ARG 138 H 0.09 0.42 -0.26 -0.55 8.46 8.16 1zgwA12 ARG 138 HA 0.02 0.09 0.72 -0.75 4.34 4.41 1zgwA12 ARG 138 HB2 0.09 -0.06 -0.01 -0.04 1.90 1.87 1zgwA12 ARG 138 HB3 0.08 0.03 0.01 -0.04 1.80 1.88 1zgwA12 ARG 138 HG2 -0.01 0.01 0.09 -0.04 1.67 1.72 1zgwA12 ARG 138 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 1zgwA12 ARG 138 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.15 1zgwA12 ARG 138 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 1zgwA12 ARG 139 H 0.04 0.26 -0.29 -0.55 8.46 7.92 1zgwA12 ARG 139 HA -0.02 0.10 0.49 -0.75 4.34 4.16 1zgwA12 ARG 139 HB2 -0.05 -0.04 -0.35 -0.04 1.90 1.41 1zgwA12 ARG 139 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.66 1zgwA12 ARG 139 HG2 -0.06 -0.05 0.01 -0.04 1.67 1.53 1zgwA12 ARG 139 HG3 -0.05 0.03 0.07 -0.04 1.67 1.68 1zgwA12 ARG 139 HD2 -0.13 0.01 -0.06 -0.04 3.22 3.00 1zgwA12 ARG 139 HD3 -0.14 -0.06 -0.03 -0.04 3.22 2.95