============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 2 0.840 -6.017 -7.895 9.505 -99.200 -91.000 PHE 5 1.000 -6.656 0.368 4.393 -99.200 -91.000 TYR 14 0.840 -2.282 -2.745 10.192 -99.200 -91.000 PHE 38 1.000 -0.845 -1.534 -4.271 -99.200 -91.000 PHE 44 1.000 -1.250 -12.624 13.325 -99.200 -91.000 TYR 59 0.840 13.969 5.843 -7.187 -99.200 -91.000 HIS 63 0.900 22.283 -3.828 2.827 -99.200 -91.000 PHE 64 1.000 24.877 -6.849 -3.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gh9A12 MET 1 HA 0.17 0.06 0.25 -0.75 4.52 4.24 1gh9A12 MET 1 HB2 0.06 -0.05 -0.02 -0.04 2.15 2.09 1gh9A12 MET 1 HB3 0.09 -0.03 0.10 -0.04 2.03 2.15 1gh9A12 MET 1 HG2 0.05 -0.00 0.06 -0.04 2.63 2.69 1gh9A12 MET 1 HG3 0.04 -0.01 0.01 -0.04 2.56 2.57 1gh9A12 MET 1 HE3 0.06 -0.00 0.05 -0.04 2.10 2.17 1gh9A12 TYR 2 H 0.20 0.34 0.23 -0.55 8.29 8.51 1gh9A12 TYR 2 HA 0.10 0.23 1.01 -0.75 4.56 5.14 1gh9A12 TYR 2 HB2 0.05 0.07 -0.11 -0.04 3.06 3.03 1gh9A12 TYR 2 HB3 0.07 -0.07 0.01 -0.04 2.98 2.95 1gh9A12 TYR 2 HD2 0.15 -0.03 -0.28 -0.04 7.15 6.95 1gh9A12 TYR 2 HE2 0.21 -0.01 -0.10 -0.04 6.85 6.91 1gh9A12 ILE 3 H 0.18 0.62 0.34 -0.55 8.25 8.84 1gh9A12 ILE 3 HA 0.13 0.19 1.03 -0.75 4.18 4.77 1gh9A12 ILE 3 HB 0.21 0.09 0.01 -0.04 1.89 2.16 1gh9A12 ILE 3 HG12 0.13 0.02 -0.75 -0.04 1.49 0.85 1gh9A12 ILE 3 HG13 0.36 -0.17 -0.17 -0.04 1.21 1.19 1gh9A12 ILE 3 HG23 0.09 -0.03 -0.25 -0.04 0.93 0.70 1gh9A12 ILE 3 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.96 1gh9A12 ILE 4 H 0.13 0.50 0.37 -0.55 8.25 8.70 1gh9A12 ILE 4 HA -0.37 0.30 1.19 -0.75 4.18 4.54 1gh9A12 ILE 4 HB 0.09 0.13 0.17 -0.04 1.89 2.24 1gh9A12 ILE 4 HG12 0.01 -0.10 -0.11 -0.04 1.49 1.24 1gh9A12 ILE 4 HG13 -0.02 0.11 0.05 -0.04 1.21 1.31 1gh9A12 ILE 4 HG23 0.01 -0.06 -0.11 -0.04 0.93 0.73 1gh9A12 ILE 4 HD13 0.05 -0.08 -0.18 -0.04 0.88 0.62 1gh9A12 PHE 5 H -0.65 0.30 0.24 -0.55 8.34 7.68 1gh9A12 PHE 5 HA 0.07 0.09 0.73 -0.75 4.62 4.76 1gh9A12 PHE 5 HB2 0.01 -0.03 -0.15 -0.04 3.15 2.93 1gh9A12 PHE 5 HB3 0.04 0.02 0.03 -0.04 3.06 3.12 1gh9A12 PHE 5 HD2 0.02 0.03 -0.47 -0.04 7.28 6.83 1gh9A12 PHE 5 HE2 -0.01 -0.03 -0.27 -0.04 7.38 7.03 1gh9A12 PHE 5 HZ -0.03 0.07 -0.51 -0.04 7.32 6.81 1gh9A12 ARG 6 H 0.22 0.35 -0.02 -0.55 8.46 8.46 1gh9A12 ARG 6 HA 0.02 0.23 0.91 -0.75 4.34 4.74 1gh9A12 ARG 6 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.83 1gh9A12 ARG 6 HB3 -0.04 0.06 -0.04 -0.04 1.80 1.74 1gh9A12 ARG 6 HG2 -0.12 0.16 -0.05 -0.04 1.67 1.62 1gh9A12 ARG 6 HG3 -0.25 -0.15 -0.18 -0.04 1.67 1.05 1gh9A12 ARG 6 HD2 -0.09 0.01 -0.10 -0.04 3.22 3.00 1gh9A12 ARG 6 HD3 -0.15 0.12 -0.07 -0.04 3.22 3.08 1gh9A12 CYS 7 H 0.04 0.17 -0.30 -0.55 8.50 7.87 1gh9A12 CYS 7 HA 0.04 -0.00 0.68 -0.75 4.58 4.54 1gh9A12 CYS 7 HB2 0.06 0.03 -0.11 -0.04 2.97 2.90 1gh9A12 CYS 7 HB3 0.02 -0.06 -0.09 -0.04 2.97 2.79 1gh9A12 ASP 8 H 0.01 0.35 0.29 -0.55 8.40 8.50 1gh9A12 ASP 8 HA -0.00 0.17 0.33 -0.75 4.63 4.38 1gh9A12 ASP 8 HB2 -0.00 0.05 0.12 -0.04 2.71 2.84 1gh9A12 ASP 8 HB3 -0.00 0.07 0.21 -0.04 2.70 2.94 1gh9A12 CYS 9 H 0.00 -0.04 -0.47 -0.55 8.50 7.44 1gh9A12 CYS 9 HA -0.00 0.16 0.46 -0.75 4.58 4.44 1gh9A12 CYS 9 HB2 -0.00 -0.11 -0.04 -0.04 2.97 2.78 1gh9A12 CYS 9 HB3 -0.00 0.08 0.11 -0.04 2.97 3.11 1gh9A12 GLY 10 H -0.01 0.32 -0.77 -0.55 8.43 7.42 1gh9A12 GLY 10 HA2 -0.03 0.06 0.28 -0.51 4.01 3.82 1gh9A12 GLY 10 HA3 -0.02 0.07 0.48 -0.51 4.01 4.02 1gh9A12 ARG 11 H -0.01 -0.16 -0.44 -0.55 8.46 7.30 1gh9A12 ARG 11 HA -0.03 0.25 0.62 -0.75 4.34 4.43 1gh9A12 ARG 11 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 1gh9A12 ARG 11 HB3 -0.01 0.04 -0.06 -0.04 1.80 1.74 1gh9A12 ARG 11 HG2 0.01 -0.12 -0.11 -0.04 1.67 1.40 1gh9A12 ARG 11 HG3 0.01 -0.09 -0.35 -0.04 1.67 1.20 1gh9A12 ARG 11 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 1gh9A12 ARG 11 HD3 0.01 -0.07 -0.17 -0.04 3.22 2.95 1gh9A12 ALA 12 H -0.02 0.22 0.15 -0.55 8.40 8.20 1gh9A12 ALA 12 HA -0.03 0.08 0.66 -0.75 4.34 4.29 1gh9A12 ALA 12 HB3 -0.07 0.06 -0.02 -0.04 1.41 1.34 1gh9A12 LEU 13 H -0.33 0.20 0.07 -0.55 8.37 7.76 1gh9A12 LEU 13 HA -0.15 0.21 0.74 -0.75 4.35 4.40 1gh9A12 LEU 13 HB2 0.06 -0.09 -0.17 -0.04 1.64 1.40 1gh9A12 LEU 13 HB3 -0.19 0.02 0.07 -0.04 1.64 1.51 1gh9A12 LEU 13 HG -0.07 0.24 -0.06 -0.04 1.64 1.71 1gh9A12 LEU 13 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.74 1gh9A12 LEU 13 HD23 -0.22 0.02 0.05 -0.04 0.89 0.69 1gh9A12 TYR 14 H -0.64 0.19 0.18 -0.55 8.29 7.47 1gh9A12 TYR 14 HA -0.34 0.50 1.10 -0.75 4.56 5.07 1gh9A12 TYR 14 HB2 0.24 0.03 0.03 -0.04 3.06 3.31 1gh9A12 TYR 14 HB3 -0.04 0.05 -0.11 -0.04 2.98 2.83 1gh9A12 TYR 14 HD2 0.14 0.03 -0.18 -0.04 7.15 7.10 1gh9A12 TYR 14 HE2 0.05 0.02 -0.01 -0.04 6.85 6.88 1gh9A12 SER 15 H 0.28 0.54 0.32 -0.55 8.46 9.05 1gh9A12 SER 15 HA 0.13 0.13 0.60 -0.75 4.49 4.59 1gh9A12 SER 15 HB2 0.44 0.02 -0.24 -0.04 3.95 4.13 1gh9A12 SER 15 HB3 0.30 0.05 -0.06 -0.04 3.93 4.18 1gh9A12 ARG 16 H -0.06 0.10 0.14 -0.55 8.46 8.08 1gh9A12 ARG 16 HA -0.32 0.32 0.66 -0.75 4.34 4.25 1gh9A12 ARG 16 HB2 -0.10 -0.08 0.13 -0.04 1.90 1.81 1gh9A12 ARG 16 HB3 -0.07 0.07 -0.14 -0.04 1.80 1.62 1gh9A12 ARG 16 HG2 -0.23 0.22 0.14 -0.04 1.67 1.75 1gh9A12 ARG 16 HG3 -0.13 -0.06 0.05 -0.04 1.67 1.48 1gh9A12 ARG 16 HD2 -0.05 0.07 0.03 -0.04 3.22 3.23 1gh9A12 ARG 16 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 1gh9A12 GLU 17 H -0.06 0.36 -0.01 -0.55 8.60 8.36 1gh9A12 GLU 17 HA 0.04 -0.04 0.26 -0.75 4.29 3.79 1gh9A12 GLU 17 HB2 0.02 0.06 -0.07 -0.04 2.09 2.05 1gh9A12 GLU 17 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1gh9A12 GLU 17 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 1gh9A12 GLU 17 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.21 1gh9A12 GLY 18 H 0.03 0.08 0.20 -0.55 8.43 8.19 1gh9A12 GLY 18 HA2 -0.00 0.02 0.22 -0.51 4.01 3.74 1gh9A12 GLY 18 HA3 -0.01 0.18 0.71 -0.51 4.01 4.38 1gh9A12 ALA 19 H -0.00 0.20 0.12 -0.55 8.40 8.17 1gh9A12 ALA 19 HA -0.08 0.04 0.51 -0.75 4.34 4.06 1gh9A12 ALA 19 HB3 -0.16 -0.01 -0.03 -0.04 1.41 1.17 1gh9A12 LYS 20 H -0.08 0.15 0.22 -0.55 8.42 8.16 1gh9A12 LYS 20 HA -0.05 0.22 0.69 -0.75 4.32 4.43 1gh9A12 LYS 20 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.93 1gh9A12 LYS 20 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 1gh9A12 LYS 20 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.40 1gh9A12 LYS 20 HG3 -0.01 0.11 0.02 -0.04 1.46 1.53 1gh9A12 LYS 20 HD2 -0.01 -0.00 -0.14 -0.04 1.69 1.49 1gh9A12 LYS 20 HD3 -0.03 0.02 -0.21 -0.04 1.68 1.42 1gh9A12 LYS 20 HE2 -0.02 0.10 0.05 -0.04 2.99 3.09 1gh9A12 LYS 20 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.91 1gh9A12 THR 21 H -0.11 0.08 0.07 -0.55 8.28 7.77 1gh9A12 THR 21 HA -0.13 0.12 0.90 -0.75 4.39 4.53 1gh9A12 THR 21 HB -0.06 0.07 0.02 -0.04 4.32 4.31 1gh9A12 THR 21 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.14 1gh9A12 ARG 22 H -0.23 0.53 0.19 -0.55 8.46 8.40 1gh9A12 ARG 22 HA -0.14 0.16 0.68 -0.75 4.34 4.28 1gh9A12 ARG 22 HB2 -0.34 0.06 0.03 -0.04 1.90 1.60 1gh9A12 ARG 22 HB3 -0.11 -0.09 0.08 -0.04 1.80 1.64 1gh9A12 ARG 22 HG2 -0.35 -0.00 -0.13 -0.04 1.67 1.15 1gh9A12 ARG 22 HG3 -0.57 -0.00 -0.12 -0.04 1.67 0.93 1gh9A12 ARG 22 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.17 1gh9A12 ARG 22 HD3 -0.06 -0.04 0.08 -0.04 3.22 3.16 1gh9A12 LYS 23 H -0.06 0.24 0.17 -0.55 8.42 8.22 1gh9A12 LYS 23 HA -0.03 0.02 0.81 -0.75 4.32 4.37 1gh9A12 LYS 23 HB2 -0.04 0.12 -0.20 -0.04 1.87 1.71 1gh9A12 LYS 23 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.68 1gh9A12 LYS 23 HG2 -0.02 -0.03 -0.23 -0.04 1.46 1.14 1gh9A12 LYS 23 HG3 -0.02 0.13 0.20 -0.04 1.46 1.73 1gh9A12 LYS 23 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1gh9A12 LYS 23 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 1gh9A12 LYS 23 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 1gh9A12 LYS 23 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1gh9A12 CYS 24 H -0.01 0.63 0.01 -0.55 8.50 8.58 1gh9A12 CYS 24 HA -0.00 0.15 0.83 -0.75 4.58 4.81 1gh9A12 CYS 24 HB2 -0.00 -0.05 -0.24 -0.04 2.97 2.63 1gh9A12 CYS 24 HB3 -0.00 -0.10 -0.02 -0.04 2.97 2.81 1gh9A12 VAL 25 H -0.01 0.24 0.17 -0.55 8.24 8.09 1gh9A12 VAL 25 HA -0.01 0.15 0.42 -0.75 4.13 3.94 1gh9A12 VAL 25 HB -0.00 0.05 0.10 -0.04 2.12 2.22 1gh9A12 VAL 25 HG13 -0.00 0.01 0.11 -0.04 0.97 1.05 1gh9A12 VAL 25 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 1gh9A12 CYS 26 H -0.00 -0.04 -0.30 -0.55 8.50 7.60 1gh9A12 CYS 26 HA -0.00 0.13 0.40 -0.75 4.58 4.36 1gh9A12 CYS 26 HB2 -0.00 -0.02 0.04 -0.04 2.97 2.95 1gh9A12 CYS 26 HB3 -0.00 -0.07 -0.08 -0.04 2.97 2.78 1gh9A12 GLY 27 H -0.00 0.08 -0.55 -0.55 8.43 7.41 1gh9A12 GLY 27 HA2 -0.00 0.06 0.25 -0.51 4.01 3.81 1gh9A12 GLY 27 HA3 -0.00 0.21 0.91 -0.51 4.01 4.62 1gh9A12 ARG 28 H -0.01 0.50 0.29 -0.55 8.46 8.69 1gh9A12 ARG 28 HA -0.01 0.16 0.44 -0.75 4.34 4.18 1gh9A12 ARG 28 HB2 -0.00 -0.09 -0.36 -0.04 1.90 1.41 1gh9A12 ARG 28 HB3 -0.00 -0.13 0.05 -0.04 1.80 1.68 1gh9A12 ARG 28 HG2 -0.00 -0.08 0.10 -0.04 1.67 1.64 1gh9A12 ARG 28 HG3 -0.00 0.29 0.32 -0.04 1.67 2.24 1gh9A12 ARG 28 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1gh9A12 ARG 28 HD3 -0.00 0.16 -0.09 -0.04 3.22 3.24 1gh9A12 THR 29 H -0.01 0.24 0.17 -0.55 8.28 8.13 1gh9A12 THR 29 HA -0.02 -0.01 0.80 -0.75 4.39 4.41 1gh9A12 THR 29 HB -0.01 -0.02 0.06 -0.04 4.32 4.30 1gh9A12 THR 29 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.08 1gh9A12 VAL 30 H -0.03 0.24 -0.33 -0.55 8.24 7.56 1gh9A12 VAL 30 HA 0.02 0.01 0.84 -0.75 4.13 4.24 1gh9A12 VAL 30 HB -0.06 -0.06 -0.07 -0.04 2.12 1.88 1gh9A12 VAL 30 HG13 0.27 0.03 -0.48 -0.04 0.97 0.75 1gh9A12 VAL 30 HG23 0.04 -0.01 -0.31 -0.04 0.95 0.64 1gh9A12 ASN 31 H 0.01 0.23 0.20 -0.55 8.53 8.41 1gh9A12 ASN 31 HA -0.05 0.08 0.92 -0.75 4.76 4.96 1gh9A12 ASN 31 HB2 -0.01 -0.11 0.08 -0.04 2.88 2.79 1gh9A12 ASN 31 HB3 0.00 0.08 0.18 -0.04 2.79 3.01 1gh9A12 ASN 31 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 1gh9A12 ASN 31 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 1gh9A12 VAL 32 H -0.07 0.30 0.20 -0.55 8.24 8.11 1gh9A12 VAL 32 HA 0.19 -0.23 0.50 -0.75 4.13 3.83 1gh9A12 VAL 32 HB 0.15 -0.15 0.23 -0.04 2.12 2.30 1gh9A12 VAL 32 HG13 -0.30 0.04 -0.23 -0.04 0.97 0.44 1gh9A12 VAL 32 HG23 0.01 0.17 0.07 -0.04 0.95 1.16 1gh9A12 LYS 33 H 0.16 -0.01 0.17 -0.55 8.42 8.18 1gh9A12 LYS 33 HA 0.12 0.09 0.31 -0.75 4.32 4.08 1gh9A12 LYS 33 HB2 0.18 -0.13 -0.03 -0.04 1.87 1.86 1gh9A12 LYS 33 HB3 0.11 -0.05 -0.38 -0.04 1.79 1.43 1gh9A12 LYS 33 HG2 0.36 0.10 0.00 -0.04 1.46 1.88 1gh9A12 LYS 33 HG3 0.34 0.01 -0.21 -0.04 1.46 1.56 1gh9A12 LYS 33 HD2 0.11 -0.32 0.04 -0.04 1.69 1.48 1gh9A12 LYS 33 HD3 0.19 0.12 0.03 -0.04 1.68 1.98 1gh9A12 LYS 33 HE2 0.12 0.07 -0.01 -0.04 2.99 3.13 1gh9A12 LYS 33 HE3 0.04 0.05 -0.10 -0.04 2.99 2.93 1gh9A12 ASP 34 H 0.08 -0.02 0.07 -0.55 8.40 7.99 1gh9A12 ASP 34 HA 0.03 0.24 0.65 -0.75 4.63 4.80 1gh9A12 ASP 34 HB2 0.05 -0.07 0.13 -0.04 2.71 2.77 1gh9A12 ASP 34 HB3 0.03 0.00 -0.04 -0.04 2.70 2.65 1gh9A12 ARG 35 H 0.05 -0.11 -0.07 -0.55 8.46 7.78 1gh9A12 ARG 35 HA 0.02 0.20 0.60 -0.75 4.34 4.40 1gh9A12 ARG 35 HB2 0.02 -0.04 0.13 -0.04 1.90 1.97 1gh9A12 ARG 35 HB3 0.01 -0.04 0.16 -0.04 1.80 1.90 1gh9A12 ARG 35 HG2 0.01 0.08 -0.02 -0.04 1.67 1.71 1gh9A12 ARG 35 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.62 1gh9A12 ARG 35 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1gh9A12 ARG 35 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 1gh9A12 ARG 36 H 0.02 0.03 0.03 -0.55 8.46 7.98 1gh9A12 ARG 36 HA 0.02 0.18 0.49 -0.75 4.34 4.28 1gh9A12 ARG 36 HB2 0.01 -0.15 0.23 -0.04 1.90 1.95 1gh9A12 ARG 36 HB3 0.02 0.05 0.05 -0.04 1.80 1.88 1gh9A12 ARG 36 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.61 1gh9A12 ARG 36 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 1gh9A12 ARG 36 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1gh9A12 ARG 36 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 1gh9A12 ILE 37 H 0.03 0.18 0.12 -0.55 8.25 8.04 1gh9A12 ILE 37 HA 0.13 0.06 0.58 -0.75 4.18 4.20 1gh9A12 ILE 37 HB 0.07 -0.09 -0.22 -0.04 1.89 1.61 1gh9A12 ILE 37 HG12 0.09 0.35 0.12 -0.04 1.49 2.01 1gh9A12 ILE 37 HG13 0.11 -0.13 -0.07 -0.04 1.21 1.09 1gh9A12 ILE 37 HG23 0.13 0.05 -0.22 -0.04 0.93 0.85 1gh9A12 ILE 37 HD13 0.28 -0.03 0.07 -0.04 0.88 1.16 1gh9A12 PHE 38 H 0.27 0.26 0.27 -0.55 8.34 8.59 1gh9A12 PHE 38 HA 0.03 0.07 0.76 -0.75 4.62 4.73 1gh9A12 PHE 38 HB2 0.05 -0.08 0.08 -0.04 3.15 3.16 1gh9A12 PHE 38 HB3 0.03 0.08 -0.15 -0.04 3.06 2.98 1gh9A12 PHE 38 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.17 1gh9A12 PHE 38 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 1gh9A12 PHE 38 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 1gh9A12 GLY 39 H -0.23 0.12 0.11 -0.55 8.43 7.88 1gh9A12 GLY 39 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1gh9A12 GLY 39 HA3 0.13 0.07 0.29 -0.51 4.01 3.98 1gh9A12 ARG 40 H -0.02 0.11 -0.01 -0.55 8.46 7.99 1gh9A12 ARG 40 HA 0.06 0.23 0.81 -0.75 4.34 4.67 1gh9A12 ARG 40 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 1gh9A12 ARG 40 HB3 0.00 -0.04 0.20 -0.04 1.80 1.92 1gh9A12 ARG 40 HG2 0.04 0.07 -0.01 -0.04 1.67 1.73 1gh9A12 ARG 40 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.59 1gh9A12 ARG 40 HD2 0.02 -0.08 -0.08 -0.04 3.22 3.04 1gh9A12 ARG 40 HD3 0.05 0.14 -0.26 -0.04 3.22 3.11 1gh9A12 ALA 41 H 0.07 0.38 -0.05 -0.55 8.40 8.26 1gh9A12 ALA 41 HA 0.01 0.03 0.66 -0.75 4.34 4.28 1gh9A12 ALA 41 HB3 0.00 0.02 -0.22 -0.04 1.41 1.17 1gh9A12 ASP 42 H 0.01 0.15 0.18 -0.55 8.40 8.19 1gh9A12 ASP 42 HA 0.09 0.09 0.63 -0.75 4.63 4.69 1gh9A12 ASP 42 HB2 0.03 0.00 -0.03 -0.04 2.71 2.67 1gh9A12 ASP 42 HB3 0.04 0.07 0.09 -0.04 2.70 2.85 1gh9A12 ASP 43 H -0.04 0.02 0.01 -0.55 8.40 7.85 1gh9A12 ASP 43 HA -0.01 0.22 0.73 -0.75 4.63 4.81 1gh9A12 ASP 43 HB2 -0.10 0.10 0.11 -0.04 2.71 2.78 1gh9A12 ASP 43 HB3 -0.22 -0.21 0.09 -0.04 2.70 2.32 1gh9A12 PHE 44 H 0.12 0.26 0.15 -0.55 8.34 8.32 1gh9A12 PHE 44 HA -0.73 0.16 0.31 -0.75 4.62 3.61 1gh9A12 PHE 44 HB2 -0.36 0.05 0.03 -0.04 3.15 2.82 1gh9A12 PHE 44 HB3 -0.23 0.11 0.11 -0.04 3.06 3.01 1gh9A12 PHE 44 HD2 -0.11 0.04 -0.03 -0.04 7.28 7.14 1gh9A12 PHE 44 HE2 -0.05 0.05 0.01 -0.04 7.38 7.34 1gh9A12 PHE 44 HZ -0.04 0.05 0.01 -0.04 7.32 7.29 1gh9A12 GLU 45 H -1.36 0.08 -0.21 -0.55 8.60 6.57 1gh9A12 GLU 45 HA -0.37 0.14 0.44 -0.75 4.29 3.75 1gh9A12 GLU 45 HB2 -0.65 0.07 0.06 -0.04 2.09 1.52 1gh9A12 GLU 45 HB3 -0.70 -0.05 0.05 -0.04 1.99 1.25 1gh9A12 GLU 45 HG2 -0.24 0.04 -0.06 -0.04 2.34 2.04 1gh9A12 GLU 45 HG3 -0.24 0.00 -0.41 -0.04 2.34 1.64 1gh9A12 GLU 46 H -0.34 0.03 -0.41 -0.55 8.60 7.34 1gh9A12 GLU 46 HA -0.16 0.09 0.38 -0.75 4.29 3.85 1gh9A12 GLU 46 HB2 -0.15 -0.04 0.09 -0.04 2.09 1.95 1gh9A12 GLU 46 HB3 -0.12 0.07 0.04 -0.04 1.99 1.94 1gh9A12 GLU 46 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.18 1gh9A12 GLU 46 HG3 -0.08 0.00 0.07 -0.04 2.34 2.29 1gh9A12 ALA 47 H -0.26 0.36 -0.49 -0.55 8.40 7.46 1gh9A12 ALA 47 HA -0.09 0.04 0.31 -0.75 4.34 3.85 1gh9A12 ALA 47 HB3 -0.30 0.09 0.02 -0.04 1.41 1.18 1gh9A12 SER 48 H -0.36 0.33 -0.15 -0.55 8.46 7.73 1gh9A12 SER 48 HA -0.26 0.05 0.34 -0.75 4.49 3.86 1gh9A12 SER 48 HB2 -0.32 0.03 0.12 -0.04 3.95 3.74 1gh9A12 SER 48 HB3 -0.17 0.07 0.01 -0.04 3.93 3.80 1gh9A12 GLU 49 H -0.15 0.27 -0.40 -0.55 8.60 7.77 1gh9A12 GLU 49 HA -0.07 0.07 0.43 -0.75 4.29 3.97 1gh9A12 GLU 49 HB2 -0.11 0.06 0.12 -0.04 2.09 2.11 1gh9A12 GLU 49 HB3 -0.07 0.02 -0.07 -0.04 1.99 1.83 1gh9A12 GLU 49 HG2 -0.07 -0.00 0.01 -0.04 2.34 2.24 1gh9A12 GLU 49 HG3 -0.08 -0.01 -0.01 -0.04 2.34 2.19 1gh9A12 LEU 50 H -0.08 0.50 -0.22 -0.55 8.37 8.02 1gh9A12 LEU 50 HA -0.01 0.03 0.45 -0.75 4.35 4.06 1gh9A12 LEU 50 HB2 -0.03 0.19 0.16 -0.04 1.64 1.91 1gh9A12 LEU 50 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 1gh9A12 LEU 50 HG 0.02 -0.02 -0.00 -0.04 1.64 1.59 1gh9A12 LEU 50 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1gh9A12 LEU 50 HD23 0.01 -0.03 -0.26 -0.04 0.89 0.58 1gh9A12 VAL 51 H -0.03 0.56 -0.14 -0.55 8.24 8.09 1gh9A12 VAL 51 HA -0.01 0.05 0.30 -0.75 4.13 3.72 1gh9A12 VAL 51 HB 0.05 0.08 0.01 -0.04 2.12 2.22 1gh9A12 VAL 51 HG13 0.02 -0.05 -0.32 -0.04 0.97 0.57 1gh9A12 VAL 51 HG23 0.12 0.08 -0.18 -0.04 0.95 0.93 1gh9A12 ARG 52 H -0.02 0.34 -0.42 -0.55 8.46 7.81 1gh9A12 ARG 52 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1gh9A12 ARG 52 HB2 -0.03 0.15 0.14 -0.04 1.90 2.12 1gh9A12 ARG 52 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.68 1gh9A12 ARG 52 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1gh9A12 ARG 52 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.58 1gh9A12 ARG 52 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 1gh9A12 ARG 52 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1gh9A12 LYS 53 H -0.02 0.33 -0.31 -0.55 8.42 7.87 1gh9A12 LYS 53 HA -0.02 0.02 0.46 -0.75 4.32 4.03 1gh9A12 LYS 53 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 1gh9A12 LYS 53 HB3 0.01 0.02 -0.02 -0.04 1.79 1.77 1gh9A12 LYS 53 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.44 1gh9A12 LYS 53 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1gh9A12 LYS 53 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 1gh9A12 LYS 53 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1gh9A12 LYS 53 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1gh9A12 LYS 53 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 1gh9A12 LEU 54 H -0.01 0.31 -0.30 -0.55 8.37 7.83 1gh9A12 LEU 54 HA -0.04 -0.01 0.43 -0.75 4.35 3.97 1gh9A12 LEU 54 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.72 1gh9A12 LEU 54 HB3 -0.07 -0.00 -0.05 -0.04 1.64 1.47 1gh9A12 LEU 54 HG -0.01 -0.07 -0.08 -0.04 1.64 1.43 1gh9A12 LEU 54 HD13 -0.45 0.01 0.01 -0.04 0.93 0.46 1gh9A12 LEU 54 HD23 0.22 -0.04 -0.08 -0.04 0.89 0.95 1gh9A12 GLN 55 H -0.03 0.12 -0.79 -0.55 8.47 7.22 1gh9A12 GLN 55 HA -0.04 0.01 0.37 -0.75 4.36 3.95 1gh9A12 GLN 55 HB2 -0.02 0.43 0.11 -0.04 2.15 2.63 1gh9A12 GLN 55 HB3 -0.02 -0.26 0.16 -0.04 2.02 1.85 1gh9A12 GLN 55 HG2 -0.02 -0.10 0.05 -0.04 2.40 2.29 1gh9A12 GLN 55 HG3 -0.01 0.27 0.03 -0.04 2.39 2.63 1gh9A12 GLN 55 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 1gh9A12 GLN 55 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.63 1gh9A12 GLU 56 H -0.02 0.04 0.08 -0.55 8.60 8.15 1gh9A12 GLU 56 HA -0.04 0.16 0.56 -0.75 4.29 4.22 1gh9A12 GLU 56 HB2 -0.02 -0.05 0.18 -0.04 2.09 2.16 1gh9A12 GLU 56 HB3 -0.01 -0.05 0.24 -0.04 1.99 2.13 1gh9A12 GLU 56 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1gh9A12 GLU 56 HG3 -0.03 0.09 0.06 -0.04 2.34 2.42 1gh9A12 GLU 57 H -0.05 0.56 0.16 -0.55 8.60 8.73 1gh9A12 GLU 57 HA -0.02 -0.01 0.49 -0.75 4.29 3.99 1gh9A12 GLU 57 HB2 -0.03 -0.19 0.12 -0.04 2.09 1.95 1gh9A12 GLU 57 HB3 -0.03 0.22 0.09 -0.04 1.99 2.23 1gh9A12 GLU 57 HG2 -0.08 0.15 -0.24 -0.04 2.34 2.13 1gh9A12 GLU 57 HG3 -0.04 -0.11 -0.01 -0.04 2.34 2.14 1gh9A12 LYS 58 H -0.00 0.02 0.13 -0.55 8.42 8.02 1gh9A12 LYS 58 HA 0.07 0.20 0.51 -0.75 4.32 4.35 1gh9A12 LYS 58 HB2 0.03 0.09 0.18 -0.04 1.87 2.13 1gh9A12 LYS 58 HB3 0.06 -0.31 0.16 -0.04 1.79 1.66 1gh9A12 LYS 58 HG2 0.13 -0.15 0.14 -0.04 1.46 1.54 1gh9A12 LYS 58 HG3 0.12 0.14 0.10 -0.04 1.46 1.78 1gh9A12 LYS 58 HD2 0.04 0.06 0.05 -0.04 1.69 1.80 1gh9A12 LYS 58 HD3 0.05 -0.04 0.06 -0.04 1.68 1.71 1gh9A12 LYS 58 HE2 0.05 0.05 0.02 -0.04 2.99 3.07 1gh9A12 LYS 58 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 1gh9A12 TYR 59 H 0.27 0.09 0.15 -0.55 8.29 8.25 1gh9A12 TYR 59 HA 0.00 0.24 0.66 -0.75 4.56 4.71 1gh9A12 TYR 59 HB2 0.00 -0.05 0.08 -0.04 3.06 3.05 1gh9A12 TYR 59 HB3 0.00 0.03 0.05 -0.04 2.98 3.03 1gh9A12 TYR 59 HD2 0.00 -0.05 0.01 -0.04 7.15 7.07 1gh9A12 TYR 59 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1gh9A12 GLY 60 H 0.10 -0.11 -0.09 -0.55 8.43 7.78 1gh9A12 GLY 60 HA2 0.02 0.07 0.16 -0.51 4.01 3.76 1gh9A12 GLY 60 HA3 0.05 0.19 0.66 -0.51 4.01 4.40 1gh9A12 SER 61 H 0.03 0.08 0.05 -0.55 8.46 8.06 1gh9A12 SER 61 HA 0.02 0.18 0.71 -0.75 4.49 4.64 1gh9A12 SER 61 HB2 0.04 -0.10 0.14 -0.04 3.95 3.99 1gh9A12 SER 61 HB3 0.02 0.03 0.23 -0.04 3.93 4.16 1gh9A12 CYS 62 H -0.07 0.35 0.10 -0.55 8.50 8.33 1gh9A12 CYS 62 HA -0.05 0.14 0.79 -0.75 4.58 4.70 1gh9A12 CYS 62 HB2 -0.08 0.01 -0.07 -0.04 2.97 2.78 1gh9A12 CYS 62 HB3 -0.19 0.03 0.04 -0.04 2.97 2.82 1gh9A12 HIS 63 H -0.00 0.17 0.12 -0.55 8.41 8.16 1gh9A12 HIS 63 HA -0.23 0.15 0.80 -0.75 4.63 4.59 1gh9A12 HIS 63 HB2 -0.07 -0.00 0.12 -0.04 3.26 3.26 1gh9A12 HIS 63 HB3 -0.04 0.03 -0.12 -0.04 3.20 3.03 1gh9A12 HIS 63 HD2 -0.00 0.00 -0.05 -0.04 6.97 6.87 1gh9A12 HIS 63 HE1 -0.02 -0.00 -0.08 -0.04 7.75 7.61 1gh9A12 PHE 64 H -0.24 0.21 0.09 -0.55 8.34 7.84 1gh9A12 PHE 64 HA 0.02 0.05 0.46 -0.75 4.62 4.39 1gh9A12 PHE 64 HB2 -0.03 0.07 0.22 -0.04 3.15 3.37 1gh9A12 PHE 64 HB3 -0.01 -0.03 0.09 -0.04 3.06 3.07 1gh9A12 PHE 64 HD2 -0.04 -0.01 0.05 -0.04 7.28 7.24 1gh9A12 PHE 64 HE2 -0.02 0.00 0.02 -0.04 7.38 7.33 1gh9A12 PHE 64 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1gh9A12 THR 65 H 0.07 0.34 0.23 -0.55 8.28 8.38 1gh9A12 THR 65 HA 0.08 0.24 0.63 -0.75 4.39 4.57 1gh9A12 THR 65 HB 0.04 -0.03 0.13 -0.04 4.32 4.41 1gh9A12 THR 65 HG23 0.04 -0.00 0.02 -0.04 1.22 1.24 1gh9A12 ASN 66 H 0.11 0.07 -0.63 -0.55 8.53 7.53 1gh9A12 ASN 66 HA 0.04 0.10 0.44 -0.75 4.76 4.60 1gh9A12 ASN 66 HB2 0.08 0.03 0.05 -0.04 2.88 3.00 1gh9A12 ASN 66 HB3 0.03 -0.21 -0.02 -0.04 2.79 2.56 1gh9A12 ASN 66 HD21 0.02 -0.07 0.01 -0.04 7.03 6.96 1gh9A12 ASN 66 HD22 0.03 0.03 0.02 -0.04 7.74 7.77 1gh9A12 PRO 67 HA 0.02 0.13 0.36 -0.51 4.44 4.43 1gh9A12 PRO 67 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1gh9A12 PRO 67 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1gh9A12 PRO 67 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1gh9A12 PRO 67 HG3 0.01 0.08 0.11 -0.04 2.03 2.20 1gh9A12 PRO 67 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1gh9A12 PRO 67 HD3 0.02 0.18 0.25 -0.04 3.65 4.07 1gh9A12 SER 68 H 0.01 0.04 -0.18 -0.55 8.46 7.79 1gh9A12 SER 68 HA 0.00 0.14 0.53 -0.75 4.49 4.41 1gh9A12 SER 68 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.91 1gh9A12 SER 68 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1gh9A12 LYS 69 H 0.02 -0.05 -0.53 -0.55 8.42 7.30 1gh9A12 LYS 69 HA -0.01 0.04 0.68 -0.75 4.32 4.28 1gh9A12 LYS 69 HB2 0.05 -0.14 0.08 -0.04 1.87 1.81 1gh9A12 LYS 69 HB3 0.03 0.17 -0.02 -0.04 1.79 1.93 1gh9A12 LYS 69 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.23 1gh9A12 LYS 69 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.33 1gh9A12 LYS 69 HD2 -0.14 0.01 0.02 -0.04 1.69 1.54 1gh9A12 LYS 69 HD3 -0.06 0.05 0.04 -0.04 1.68 1.67 1gh9A12 LYS 69 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.86 1gh9A12 LYS 69 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1gh9A12 ARG 70 H -0.00 0.07 0.16 -0.55 8.46 8.13 1gh9A12 ARG 70 HA 0.02 0.13 0.53 -0.75 4.34 4.27 1gh9A12 ARG 70 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 1gh9A12 ARG 70 HB3 0.00 0.08 -0.04 -0.04 1.80 1.80 1gh9A12 ARG 70 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 1gh9A12 ARG 70 HG3 0.01 0.03 0.04 -0.04 1.67 1.71 1gh9A12 ARG 70 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1gh9A12 ARG 70 HD3 0.00 -0.03 0.00 -0.04 3.22 3.16 1gh9A12 GLU 71 H 0.02 0.07 0.05 -0.55 8.60 8.20 1gh9A12 GLU 71 HA 0.03 0.23 0.50 -0.75 4.29 4.30 1gh9A12 GLU 71 HB2 0.04 0.04 0.04 -0.04 2.09 2.17 1gh9A12 GLU 71 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1gh9A12 GLU 71 HG2 0.05 0.02 0.00 -0.04 2.34 2.37 1gh9A12 GLU 71 HG3 0.07 0.01 -0.04 -0.04 2.34 2.35