============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 34 1.000 5.079 7.334 1.962 -99.200 -91.000 TYR 47 0.840 -3.306 -8.220 -7.965 -99.200 -91.000 PHE 51 1.000 -4.799 -0.180 -3.057 -99.200 -91.000 PHE 71 1.000 3.091 -8.132 -12.876 -99.200 -91.000 HIS 80 0.900 6.710 -8.803 -1.931 -99.200 -91.000 TYR 86 0.840 -12.924 -6.328 -2.763 -99.200 -91.000 PHE 93 1.000 -1.002 -16.031 -9.026 -99.200 -91.000 TRP 94 1.040 -3.754 -18.324 -3.882 -99.200 -91.000 TRP6 94 1.020 -4.808 -17.161 -2.136 -99.200 -91.000 HIS 99 0.900 4.060 -16.758 -6.115 -99.200 -91.000 HIS 102 0.900 5.840 -12.453 0.324 -99.200 -91.000 TRP 108 1.040 5.124 -4.237 3.967 -99.200 -91.000 TRP6 108 1.020 5.497 -4.342 1.651 -99.200 -91.000 PHE 113 1.000 7.551 3.334 -1.535 -99.200 -91.000 TYR 117 0.840 13.163 -0.901 7.705 -99.200 -91.000 TYR 124 0.840 2.651 -3.273 8.344 -99.200 -91.000 HIS 126 0.900 -7.067 -6.938 4.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wf6A12 GLY 1 HA2 0.06 -0.14 0.22 -0.51 4.01 3.64 1wf6A12 GLY 1 HA3 0.08 -0.02 0.15 -0.51 4.01 3.71 1wf6A12 SER 2 H 0.05 0.08 -0.03 -0.55 8.46 8.01 1wf6A12 SER 2 HA 0.06 0.04 0.47 -0.75 4.49 4.31 1wf6A12 SER 2 HB2 0.04 0.26 -0.16 -0.04 3.95 4.05 1wf6A12 SER 2 HB3 0.03 -0.05 0.06 -0.04 3.93 3.94 1wf6A12 SER 3 H 0.05 0.32 0.19 -0.55 8.46 8.47 1wf6A12 SER 3 HA 0.04 0.13 0.58 -0.75 4.49 4.49 1wf6A12 SER 3 HB2 0.04 -0.08 -0.23 -0.04 3.95 3.64 1wf6A12 SER 3 HB3 0.04 -0.02 -0.11 -0.04 3.93 3.79 1wf6A12 GLY 4 H 0.03 0.22 0.16 -0.55 8.43 8.30 1wf6A12 GLY 4 HA2 0.05 0.15 0.92 -0.51 4.01 4.62 1wf6A12 GLY 4 HA3 0.04 0.06 0.30 -0.51 4.01 3.89 1wf6A12 SER 5 H 0.03 0.24 0.12 -0.55 8.46 8.30 1wf6A12 SER 5 HA 0.03 0.24 1.06 -0.75 4.49 5.06 1wf6A12 SER 5 HB2 0.03 -0.17 0.04 -0.04 3.95 3.82 1wf6A12 SER 5 HB3 0.03 0.07 -0.05 -0.04 3.93 3.94 1wf6A12 SER 6 H 0.02 0.37 0.17 -0.55 8.46 8.47 1wf6A12 SER 6 HA 0.02 0.03 0.47 -0.75 4.49 4.25 1wf6A12 SER 6 HB2 0.02 0.05 0.03 -0.04 3.95 4.00 1wf6A12 SER 6 HB3 0.02 0.12 -0.01 -0.04 3.93 4.02 1wf6A12 GLY 7 H 0.01 0.28 0.12 -0.55 8.43 8.29 1wf6A12 GLY 7 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 1wf6A12 GLY 7 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 1wf6A12 SER 8 H 0.00 0.24 0.15 -0.55 8.46 8.30 1wf6A12 SER 8 HA 0.00 0.19 1.00 -0.75 4.49 4.93 1wf6A12 SER 8 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.82 1wf6A12 SER 8 HB3 -0.00 0.10 0.02 -0.04 3.93 4.00 1wf6A12 GLU 9 H -0.00 0.10 0.12 -0.55 8.60 8.27 1wf6A12 GLU 9 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1wf6A12 GLU 9 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 1wf6A12 GLU 9 HB3 -0.01 0.06 -0.14 -0.04 1.99 1.86 1wf6A12 GLU 9 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 1wf6A12 GLU 9 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 1wf6A12 SER 10 H -0.01 0.12 0.14 -0.55 8.46 8.16 1wf6A12 SER 10 HA -0.01 0.17 0.82 -0.75 4.49 4.72 1wf6A12 SER 10 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1wf6A12 SER 10 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.04 1wf6A12 ILE 11 H -0.01 0.24 0.02 -0.55 8.25 7.95 1wf6A12 ILE 11 HA -0.01 0.21 0.91 -0.75 4.18 4.53 1wf6A12 ILE 11 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1wf6A12 ILE 11 HG12 -0.01 -0.10 -0.58 -0.04 1.49 0.76 1wf6A12 ILE 11 HG13 -0.01 -0.01 -0.11 -0.04 1.21 1.05 1wf6A12 ILE 11 HG23 -0.01 -0.00 0.02 -0.04 0.93 0.90 1wf6A12 ILE 11 HD13 -0.01 0.07 -0.05 -0.04 0.88 0.84 1wf6A12 CYS 12 H -0.01 0.38 -0.07 -0.55 8.50 8.25 1wf6A12 CYS 12 HA -0.01 0.06 0.44 -0.75 4.58 4.32 1wf6A12 CYS 12 HB2 -0.01 -0.11 -0.35 -0.04 2.97 2.46 1wf6A12 CYS 12 HB3 -0.01 0.14 -0.05 -0.04 2.97 3.01 1wf6A12 ASN 13 H -0.01 0.10 0.13 -0.55 8.53 8.20 1wf6A12 ASN 13 HA -0.02 0.07 0.45 -0.75 4.76 4.51 1wf6A12 ASN 13 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.90 1wf6A12 ASN 13 HB3 -0.01 0.16 -0.00 -0.04 2.79 2.89 1wf6A12 ASN 13 HD21 -0.01 0.06 0.02 -0.04 7.03 7.06 1wf6A12 ASN 13 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1wf6A12 SER 14 H -0.02 0.11 0.18 -0.55 8.46 8.19 1wf6A12 SER 14 HA -0.02 0.18 0.88 -0.75 4.49 4.79 1wf6A12 SER 14 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.01 1wf6A12 SER 14 HB3 -0.02 0.01 0.04 -0.04 3.93 3.91 1wf6A12 LEU 15 H -0.02 0.07 0.12 -0.55 8.37 7.99 1wf6A12 LEU 15 HA -0.02 0.15 0.57 -0.75 4.35 4.31 1wf6A12 LEU 15 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 1wf6A12 LEU 15 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 1wf6A12 LEU 15 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 1wf6A12 LEU 15 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1wf6A12 LEU 15 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1wf6A12 ASN 16 H -0.02 0.19 0.11 -0.55 8.53 8.26 1wf6A12 ASN 16 HA -0.03 0.21 0.98 -0.75 4.76 5.18 1wf6A12 ASN 16 HB2 -0.02 0.01 -0.01 -0.04 2.88 2.82 1wf6A12 ASN 16 HB3 -0.02 0.05 -0.05 -0.04 2.79 2.73 1wf6A12 ASN 16 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.03 1wf6A12 ASN 16 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 1wf6A12 SER 17 H -0.03 0.30 0.02 -0.55 8.46 8.20 1wf6A12 SER 17 HA -0.02 0.06 0.52 -0.75 4.49 4.29 1wf6A12 SER 17 HB2 -0.02 -0.02 -0.41 -0.04 3.95 3.46 1wf6A12 SER 17 HB3 -0.02 0.01 -0.13 -0.04 3.93 3.75 1wf6A12 LYS 18 H -0.03 0.13 0.10 -0.55 8.42 8.07 1wf6A12 LYS 18 HA -0.06 0.05 0.50 -0.75 4.32 4.06 1wf6A12 LYS 18 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 1wf6A12 LYS 18 HB3 -0.03 -0.01 0.12 -0.04 1.79 1.83 1wf6A12 LYS 18 HG2 -0.06 0.03 -0.11 -0.04 1.46 1.28 1wf6A12 LYS 18 HG3 -0.06 0.04 0.00 -0.04 1.46 1.40 1wf6A12 LYS 18 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1wf6A12 LYS 18 HD3 -0.03 -0.03 -0.14 -0.04 1.68 1.43 1wf6A12 LYS 18 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1wf6A12 LYS 18 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 1wf6A12 LEU 19 H -0.07 0.21 0.28 -0.55 8.37 8.24 1wf6A12 LEU 19 HA -0.03 0.10 0.86 -0.75 4.35 4.53 1wf6A12 LEU 19 HB2 -0.03 0.01 -0.12 -0.04 1.64 1.47 1wf6A12 LEU 19 HB3 -0.04 0.14 0.12 -0.04 1.64 1.81 1wf6A12 LEU 19 HG -0.02 0.22 -0.26 -0.04 1.64 1.54 1wf6A12 LEU 19 HD13 -0.00 -0.08 0.05 -0.04 0.93 0.85 1wf6A12 LEU 19 HD23 -0.01 0.08 -0.17 -0.04 0.89 0.74 1wf6A12 GLU 20 H -0.02 0.09 0.09 -0.55 8.60 8.23 1wf6A12 GLU 20 HA -0.03 0.14 0.35 -0.75 4.29 4.00 1wf6A12 GLU 20 HB2 0.01 -0.07 0.06 -0.04 2.09 2.05 1wf6A12 GLU 20 HB3 0.02 0.04 -0.08 -0.04 1.99 1.93 1wf6A12 GLU 20 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 1wf6A12 GLU 20 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 1wf6A12 PRO 21 HA 0.05 0.13 0.44 -0.51 4.44 4.55 1wf6A12 PRO 21 HB2 0.37 -0.03 0.07 -0.04 2.28 2.64 1wf6A12 PRO 21 HB3 -0.03 0.06 0.01 -0.04 2.02 2.03 1wf6A12 PRO 21 HG2 0.13 0.02 0.00 -0.04 2.03 2.13 1wf6A12 PRO 21 HG3 -0.04 0.10 0.02 -0.04 2.03 2.06 1wf6A12 PRO 21 HD2 0.02 0.05 0.07 -0.04 3.68 3.78 1wf6A12 PRO 21 HD3 -0.06 0.16 0.17 -0.04 3.65 3.87 1wf6A12 THR 22 H 0.05 0.66 -0.15 -0.55 8.28 8.29 1wf6A12 THR 22 HA 0.09 0.22 0.74 -0.75 4.39 4.70 1wf6A12 THR 22 HB 0.07 -0.07 0.04 -0.04 4.32 4.32 1wf6A12 THR 22 HG23 0.05 0.03 -0.31 -0.04 1.22 0.94 1wf6A12 LEU 23 H 0.09 0.18 0.10 -0.55 8.37 8.20 1wf6A12 LEU 23 HA 0.09 0.15 0.53 -0.75 4.35 4.36 1wf6A12 LEU 23 HB2 0.12 0.01 0.14 -0.04 1.64 1.87 1wf6A12 LEU 23 HB3 0.10 0.06 0.12 -0.04 1.64 1.88 1wf6A12 LEU 23 HG 0.13 0.10 0.05 -0.04 1.64 1.88 1wf6A12 LEU 23 HD13 0.16 0.04 -0.03 -0.04 0.93 1.05 1wf6A12 LEU 23 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.98 1wf6A12 GLU 24 H 0.07 0.15 0.07 -0.55 8.60 8.34 1wf6A12 GLU 24 HA 0.06 0.09 0.34 -0.75 4.29 4.02 1wf6A12 GLU 24 HB2 0.05 -0.03 0.08 -0.04 2.09 2.14 1wf6A12 GLU 24 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 1wf6A12 GLU 24 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 1wf6A12 GLU 24 HG3 0.05 -0.01 0.07 -0.04 2.34 2.41 1wf6A12 ASN 25 H 0.05 -0.03 -1.20 -0.55 8.53 6.80 1wf6A12 ASN 25 HA 0.02 0.19 0.86 -0.75 4.76 5.08 1wf6A12 ASN 25 HB2 0.02 0.09 -0.01 -0.04 2.88 2.93 1wf6A12 ASN 25 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1wf6A12 ASN 25 HD21 0.02 0.03 -0.06 -0.04 7.03 6.97 1wf6A12 ASN 25 HD22 0.02 0.03 -0.09 -0.04 7.74 7.66 1wf6A12 LEU 26 H 0.04 0.62 -0.10 -0.55 8.37 8.39 1wf6A12 LEU 26 HA 0.02 0.22 0.69 -0.75 4.35 4.52 1wf6A12 LEU 26 HB2 0.03 0.09 0.13 -0.04 1.64 1.85 1wf6A12 LEU 26 HB3 0.04 0.18 0.27 -0.04 1.64 2.09 1wf6A12 LEU 26 HG -0.08 -0.10 -0.28 -0.04 1.64 1.14 1wf6A12 LEU 26 HD13 -0.09 0.01 0.02 -0.04 0.93 0.83 1wf6A12 LEU 26 HD23 -0.16 -0.04 -0.00 -0.04 0.89 0.65 1wf6A12 GLU 27 H 0.01 0.16 -0.09 -0.55 8.60 8.13 1wf6A12 GLU 27 HA -0.02 -0.02 0.22 -0.75 4.29 3.71 1wf6A12 GLU 27 HB2 0.01 0.11 0.04 -0.04 2.09 2.20 1wf6A12 GLU 27 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 1wf6A12 GLU 27 HG2 0.01 -0.35 0.07 -0.04 2.34 2.03 1wf6A12 GLU 27 HG3 0.03 0.10 0.04 -0.04 2.34 2.48 1wf6A12 ASN 28 H -0.01 0.09 -0.67 -0.55 8.53 7.40 1wf6A12 ASN 28 HA -0.02 0.23 0.81 -0.75 4.76 5.03 1wf6A12 ASN 28 HB2 -0.01 -0.01 -0.06 -0.04 2.88 2.76 1wf6A12 ASN 28 HB3 -0.02 0.05 0.10 -0.04 2.79 2.87 1wf6A12 ASN 28 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 1wf6A12 ASN 28 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1wf6A12 LEU 29 H -0.02 0.26 -0.57 -0.55 8.37 7.49 1wf6A12 LEU 29 HA -0.05 0.14 0.52 -0.75 4.35 4.21 1wf6A12 LEU 29 HB2 0.02 0.16 0.14 -0.04 1.64 1.92 1wf6A12 LEU 29 HB3 0.01 0.11 0.26 -0.04 1.64 1.97 1wf6A12 LEU 29 HG 0.21 -0.04 -0.10 -0.04 1.64 1.67 1wf6A12 LEU 29 HD13 0.12 -0.02 -0.11 -0.04 0.93 0.87 1wf6A12 LEU 29 HD23 -0.24 -0.01 -0.52 -0.04 0.89 0.08 1wf6A12 ASP 30 H -0.12 0.26 0.17 -0.55 8.40 8.16 1wf6A12 ASP 30 HA -0.09 0.08 0.37 -0.75 4.63 4.24 1wf6A12 ASP 30 HB2 -0.10 0.11 0.16 -0.04 2.71 2.83 1wf6A12 ASP 30 HB3 -0.18 0.02 0.25 -0.04 2.70 2.74 1wf6A12 VAL 31 H -0.05 0.47 0.35 -0.55 8.24 8.46 1wf6A12 VAL 31 HA 0.24 0.03 0.29 -0.75 4.13 3.94 1wf6A12 VAL 31 HB -0.00 0.00 0.07 -0.04 2.12 2.15 1wf6A12 VAL 31 HG13 -0.06 0.00 0.06 -0.04 0.97 0.93 1wf6A12 VAL 31 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.63 1wf6A12 SER 32 H -0.06 0.01 -0.35 -0.55 8.46 7.51 1wf6A12 SER 32 HA -0.02 0.18 0.35 -0.75 4.49 4.23 1wf6A12 SER 32 HB2 -0.05 -0.10 0.02 -0.04 3.95 3.79 1wf6A12 SER 32 HB3 -0.05 0.02 -0.08 -0.04 3.93 3.78 1wf6A12 ALA 33 H -0.20 0.59 -0.68 -0.55 8.40 7.56 1wf6A12 ALA 33 HA -0.12 0.02 0.47 -0.75 4.34 3.96 1wf6A12 ALA 33 HB3 -0.34 -0.07 0.09 -0.04 1.41 1.06 1wf6A12 PHE 34 H -0.39 0.12 -0.07 -0.55 8.34 7.45 1wf6A12 PHE 34 HA 0.01 -0.02 0.44 -0.75 4.62 4.29 1wf6A12 PHE 34 HB2 -0.07 0.13 0.17 -0.04 3.15 3.33 1wf6A12 PHE 34 HB3 0.11 0.11 0.13 -0.04 3.06 3.36 1wf6A12 PHE 34 HD2 -0.09 0.17 -0.20 -0.04 7.28 7.12 1wf6A12 PHE 34 HE2 -0.08 -0.05 -0.14 -0.04 7.38 7.07 1wf6A12 PHE 34 HZ -0.05 -0.11 -0.08 -0.04 7.32 7.05 1wf6A12 GLN 35 H 0.13 0.13 0.25 -0.55 8.47 8.44 1wf6A12 GLN 35 HA 0.06 0.20 0.73 -0.75 4.36 4.59 1wf6A12 GLN 35 HB2 0.05 -0.03 0.05 -0.04 2.15 2.18 1wf6A12 GLN 35 HB3 0.03 -0.06 0.16 -0.04 2.02 2.11 1wf6A12 GLN 35 HG2 0.01 0.10 0.03 -0.04 2.40 2.50 1wf6A12 GLN 35 HG3 0.03 0.01 0.17 -0.04 2.39 2.57 1wf6A12 GLN 35 HE21 0.03 0.07 0.05 -0.04 6.97 7.08 1wf6A12 GLN 35 HE22 0.01 -0.08 0.02 -0.04 7.69 7.61 1wf6A12 ALA 36 H 0.20 0.09 -0.28 -0.55 8.40 7.86 1wf6A12 ALA 36 HA 0.05 -0.00 0.32 -0.75 4.34 3.95 1wf6A12 ALA 36 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 1wf6A12 PRO 37 HA 0.03 0.18 0.58 -0.51 4.44 4.71 1wf6A12 PRO 37 HB2 -0.00 -0.20 0.05 -0.04 2.28 2.09 1wf6A12 PRO 37 HB3 0.01 0.07 0.14 -0.04 2.02 2.19 1wf6A12 PRO 37 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.97 1wf6A12 PRO 37 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 1wf6A12 PRO 37 HD2 -0.07 0.00 0.24 -0.04 3.68 3.81 1wf6A12 PRO 37 HD3 -0.01 0.16 0.33 -0.04 3.65 4.09 1wf6A12 GLU 38 H 0.02 0.11 0.16 -0.55 8.60 8.35 1wf6A12 GLU 38 HA 0.05 0.53 0.68 -0.75 4.29 4.79 1wf6A12 GLU 38 HB2 0.02 -0.09 0.11 -0.04 2.09 2.09 1wf6A12 GLU 38 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 1wf6A12 GLU 38 HG2 0.03 0.13 -0.01 -0.04 2.34 2.46 1wf6A12 GLU 38 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 1wf6A12 ASP 39 H 0.01 -0.05 -0.55 -0.55 8.40 7.26 1wf6A12 ASP 39 HA 0.01 0.28 0.64 -0.75 4.63 4.81 1wf6A12 ASP 39 HB2 -0.01 0.00 0.02 -0.04 2.71 2.68 1wf6A12 ASP 39 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 1wf6A12 LEU 40 H -0.02 0.31 -0.24 -0.55 8.37 7.87 1wf6A12 LEU 40 HA -0.13 0.04 0.38 -0.75 4.35 3.89 1wf6A12 LEU 40 HB2 -0.19 0.17 0.10 -0.04 1.64 1.68 1wf6A12 LEU 40 HB3 -0.37 -0.15 0.11 -0.04 1.64 1.20 1wf6A12 LEU 40 HG -0.63 -0.07 -0.31 -0.04 1.64 0.59 1wf6A12 LEU 40 HD13 -0.26 -0.06 -0.30 -0.04 0.93 0.27 1wf6A12 LEU 40 HD23 -1.58 -0.03 -0.33 -0.04 0.89 -1.09 1wf6A12 LEU 41 H -0.14 0.12 -0.11 -0.55 8.37 7.69 1wf6A12 LEU 41 HA -0.12 0.15 0.65 -0.75 4.35 4.27 1wf6A12 LEU 41 HB2 -0.03 -0.05 0.08 -0.04 1.64 1.60 1wf6A12 LEU 41 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 1wf6A12 LEU 41 HG -0.43 -0.03 -0.09 -0.04 1.64 1.05 1wf6A12 LEU 41 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1wf6A12 LEU 41 HD23 -0.48 0.00 -0.16 -0.04 0.89 0.22 1wf6A12 ASP 42 H -0.04 0.64 -0.64 -0.55 8.40 7.81 1wf6A12 ASP 42 HA 0.00 0.02 0.24 -0.75 4.63 4.14 1wf6A12 ASP 42 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.81 1wf6A12 ASP 42 HB3 -0.01 0.04 0.12 -0.04 2.70 2.82 1wf6A12 GLY 43 H 0.02 0.19 0.12 -0.55 8.43 8.21 1wf6A12 GLY 43 HA2 0.03 -0.02 0.29 -0.51 4.01 3.81 1wf6A12 GLY 43 HA3 0.03 0.01 0.36 -0.51 4.01 3.89 1wf6A12 CYS 44 H 0.03 0.38 -0.25 -0.55 8.50 8.10 1wf6A12 CYS 44 HA 0.05 0.17 0.93 -0.75 4.58 4.97 1wf6A12 CYS 44 HB2 -0.03 0.03 0.03 -0.04 2.97 2.96 1wf6A12 CYS 44 HB3 -0.09 -0.10 -0.09 -0.04 2.97 2.65 1wf6A12 ARG 45 H 0.06 0.26 0.08 -0.55 8.46 8.30 1wf6A12 ARG 45 HA 0.10 0.23 0.86 -0.75 4.34 4.77 1wf6A12 ARG 45 HB2 -0.10 0.17 0.19 -0.04 1.90 2.11 1wf6A12 ARG 45 HB3 -0.26 -0.07 -0.13 -0.04 1.80 1.30 1wf6A12 ARG 45 HG2 0.18 -0.00 -0.07 -0.04 1.67 1.74 1wf6A12 ARG 45 HG3 0.06 -0.05 -0.13 -0.04 1.67 1.50 1wf6A12 ARG 45 HD2 -0.20 0.02 -0.22 -0.04 3.22 2.78 1wf6A12 ARG 45 HD3 0.12 -0.06 -0.09 -0.04 3.22 3.16 1wf6A12 ILE 46 H 0.13 0.72 0.37 -0.55 8.25 8.92 1wf6A12 ILE 46 HA 0.15 0.20 1.12 -0.75 4.18 4.90 1wf6A12 ILE 46 HB 0.14 -0.04 -0.08 -0.04 1.89 1.87 1wf6A12 ILE 46 HG12 0.15 -0.02 -0.19 -0.04 1.49 1.39 1wf6A12 ILE 46 HG13 0.08 -0.06 -0.72 -0.04 1.21 0.47 1wf6A12 ILE 46 HG23 0.21 -0.00 -0.22 -0.04 0.93 0.88 1wf6A12 ILE 46 HD13 0.09 0.02 -0.14 -0.04 0.88 0.81 1wf6A12 TYR 47 H 0.20 0.61 0.46 -0.55 8.29 9.01 1wf6A12 TYR 47 HA 0.11 0.19 1.10 -0.75 4.56 5.20 1wf6A12 TYR 47 HB2 -0.08 0.00 -0.05 -0.04 3.06 2.89 1wf6A12 TYR 47 HB3 -0.05 -0.06 0.19 -0.04 2.98 3.02 1wf6A12 TYR 47 HD2 -0.01 0.01 -0.34 -0.04 7.15 6.76 1wf6A12 TYR 47 HE2 -0.05 -0.13 -0.32 -0.04 6.85 6.30 1wf6A12 LEU 48 H -0.25 0.52 0.14 -0.55 8.37 8.24 1wf6A12 LEU 48 HA 0.02 0.16 0.81 -0.75 4.35 4.59 1wf6A12 LEU 48 HB2 -0.07 0.06 0.06 -0.04 1.64 1.65 1wf6A12 LEU 48 HB3 0.21 -0.05 -0.07 -0.04 1.64 1.69 1wf6A12 LEU 48 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 1wf6A12 LEU 48 HD13 -0.04 0.01 -0.14 -0.04 0.93 0.72 1wf6A12 LEU 48 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.80 1wf6A12 CYS 49 H -0.26 0.70 0.25 -0.55 8.50 8.64 1wf6A12 CYS 49 HA -0.36 0.18 1.00 -0.75 4.58 4.64 1wf6A12 CYS 49 HB2 -0.11 0.04 -0.22 -0.04 2.97 2.64 1wf6A12 CYS 49 HB3 -0.16 -0.06 0.04 -0.04 2.97 2.75 1wf6A12 GLY 50 H -0.32 0.22 0.19 -0.55 8.43 7.98 1wf6A12 GLY 50 HA2 -0.46 0.11 0.35 -0.51 4.01 3.50 1wf6A12 GLY 50 HA3 -0.69 -0.10 0.78 -0.51 4.01 3.48 1wf6A12 PHE 51 H -0.15 0.21 0.01 -0.55 8.34 7.84 1wf6A12 PHE 51 HA -0.08 0.08 0.77 -0.75 4.62 4.64 1wf6A12 PHE 51 HB2 -0.12 0.05 -0.13 -0.04 3.15 2.91 1wf6A12 PHE 51 HB3 -0.07 -0.04 -0.26 -0.04 3.06 2.65 1wf6A12 PHE 51 HD2 -0.09 -0.07 -0.09 -0.04 7.28 6.98 1wf6A12 PHE 51 HE2 -0.05 0.04 -0.09 -0.04 7.38 7.24 1wf6A12 PHE 51 HZ -0.04 -0.10 -0.15 -0.04 7.32 7.00 1wf6A12 SER 52 H 0.10 -0.09 0.05 -0.55 8.46 7.98 1wf6A12 SER 52 HA 0.03 0.25 0.79 -0.75 4.49 4.81 1wf6A12 SER 52 HB2 0.01 0.05 -0.06 -0.04 3.95 3.91 1wf6A12 SER 52 HB3 0.01 0.09 -0.10 -0.04 3.93 3.89 1wf6A12 GLY 53 H 0.04 0.00 0.03 -0.55 8.43 7.95 1wf6A12 GLY 53 HA2 0.01 0.24 0.30 -0.51 4.01 4.05 1wf6A12 GLY 53 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1wf6A12 ARG 54 H 0.00 0.19 0.14 -0.55 8.46 8.24 1wf6A12 ARG 54 HA -0.03 0.15 0.41 -0.75 4.34 4.12 1wf6A12 ARG 54 HB2 -0.01 -0.18 0.20 -0.04 1.90 1.87 1wf6A12 ARG 54 HB3 -0.03 0.29 0.16 -0.04 1.80 2.19 1wf6A12 ARG 54 HG2 -0.02 0.16 0.09 -0.04 1.67 1.86 1wf6A12 ARG 54 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.61 1wf6A12 ARG 54 HD2 -0.00 -0.13 0.08 -0.04 3.22 3.12 1wf6A12 ARG 54 HD3 -0.01 0.09 -0.00 -0.04 3.22 3.26 1wf6A12 LYS 55 H 0.00 0.01 -0.21 -0.55 8.42 7.66 1wf6A12 LYS 55 HA -0.15 0.15 0.17 -0.75 4.32 3.73 1wf6A12 LYS 55 HB2 0.23 -0.17 0.01 -0.04 1.87 1.90 1wf6A12 LYS 55 HB3 -0.06 0.10 -0.02 -0.04 1.79 1.77 1wf6A12 LYS 55 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1wf6A12 LYS 55 HG3 0.08 -0.11 0.05 -0.04 1.46 1.44 1wf6A12 LYS 55 HD2 0.15 0.03 0.02 -0.04 1.69 1.85 1wf6A12 LYS 55 HD3 0.42 0.07 0.03 -0.04 1.68 2.16 1wf6A12 LYS 55 HE2 0.14 0.04 0.02 -0.04 2.99 3.15 1wf6A12 LYS 55 HE3 0.07 -0.15 0.02 -0.04 2.99 2.89 1wf6A12 LEU 56 H -0.02 0.04 -0.63 -0.55 8.37 7.20 1wf6A12 LEU 56 HA -0.18 0.03 0.28 -0.75 4.35 3.72 1wf6A12 LEU 56 HB2 0.05 -0.22 -0.54 -0.04 1.64 0.89 1wf6A12 LEU 56 HB3 -0.02 0.23 -0.10 -0.04 1.64 1.71 1wf6A12 LEU 56 HG -0.03 0.05 -0.19 -0.04 1.64 1.43 1wf6A12 LEU 56 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.73 1wf6A12 LEU 56 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 1wf6A12 ASP 57 H -0.05 0.36 -0.06 -0.55 8.40 8.10 1wf6A12 ASP 57 HA -0.06 0.02 0.27 -0.75 4.63 4.10 1wf6A12 ASP 57 HB2 -0.04 -0.01 0.12 -0.04 2.71 2.74 1wf6A12 ASP 57 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.74 1wf6A12 LYS 58 H -0.11 0.89 -0.48 -0.55 8.42 8.17 1wf6A12 LYS 58 HA -0.09 0.02 0.41 -0.75 4.32 3.90 1wf6A12 LYS 58 HB2 -0.16 0.02 0.13 -0.04 1.87 1.81 1wf6A12 LYS 58 HB3 -0.10 -0.05 0.04 -0.04 1.79 1.63 1wf6A12 LYS 58 HG2 -0.07 -0.03 0.00 -0.04 1.46 1.33 1wf6A12 LYS 58 HG3 -0.06 0.06 -0.05 -0.04 1.46 1.37 1wf6A12 LYS 58 HD2 -0.04 0.13 0.09 -0.04 1.69 1.82 1wf6A12 LYS 58 HD3 -0.06 -0.11 0.02 -0.04 1.68 1.49 1wf6A12 LYS 58 HE2 -0.04 -0.00 -0.06 -0.04 2.99 2.85 1wf6A12 LYS 58 HE3 -0.04 -0.21 -0.50 -0.04 2.99 2.20 1wf6A12 LEU 59 H -0.26 0.64 0.15 -0.55 8.37 8.36 1wf6A12 LEU 59 HA -0.21 -0.06 0.41 -0.75 4.35 3.74 1wf6A12 LEU 59 HB2 -0.35 0.13 0.18 -0.04 1.64 1.56 1wf6A12 LEU 59 HB3 -0.17 -0.07 -0.03 -0.04 1.64 1.32 1wf6A12 LEU 59 HG -0.51 0.09 0.08 -0.04 1.64 1.26 1wf6A12 LEU 59 HD13 -0.70 -0.03 -0.08 -0.04 0.93 0.08 1wf6A12 LEU 59 HD23 -0.13 -0.03 0.00 -0.04 0.89 0.69 1wf6A12 ARG 60 H -0.13 0.95 -0.25 -0.55 8.46 8.48 1wf6A12 ARG 60 HA -0.06 -0.08 0.23 -0.75 4.34 3.67 1wf6A12 ARG 60 HB2 -0.07 0.20 -0.00 -0.04 1.90 1.98 1wf6A12 ARG 60 HB3 -0.05 -0.01 -0.05 -0.04 1.80 1.65 1wf6A12 ARG 60 HG2 -0.04 -0.02 -0.04 -0.04 1.67 1.53 1wf6A12 ARG 60 HG3 -0.06 -0.06 -0.13 -0.04 1.67 1.37 1wf6A12 ARG 60 HD2 -0.04 -0.04 -0.14 -0.04 3.22 2.96 1wf6A12 ARG 60 HD3 -0.05 -0.10 -0.48 -0.04 3.22 2.54 1wf6A12 ARG 61 H -0.12 0.77 -0.52 -0.55 8.46 8.04 1wf6A12 ARG 61 HA -0.08 0.09 0.70 -0.75 4.34 4.29 1wf6A12 ARG 61 HB2 -0.11 0.16 0.21 -0.04 1.90 2.12 1wf6A12 ARG 61 HB3 -0.10 -0.08 0.04 -0.04 1.80 1.62 1wf6A12 ARG 61 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.51 1wf6A12 ARG 61 HG3 -0.07 0.33 0.09 -0.04 1.67 1.98 1wf6A12 ARG 61 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.07 1wf6A12 ARG 61 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.10 1wf6A12 LEU 62 H -0.22 0.32 0.10 -0.55 8.37 8.02 1wf6A12 LEU 62 HA -0.80 0.16 0.56 -0.75 4.35 3.52 1wf6A12 LEU 62 HB2 -0.32 -0.07 0.21 -0.04 1.64 1.42 1wf6A12 LEU 62 HB3 -0.73 -0.04 -0.04 -0.04 1.64 0.79 1wf6A12 LEU 62 HG -0.68 0.09 -0.03 -0.04 1.64 0.99 1wf6A12 LEU 62 HD13 -0.13 0.03 -0.17 -0.04 0.93 0.62 1wf6A12 LEU 62 HD23 -0.92 -0.01 -0.11 -0.04 0.89 -0.19 1wf6A12 ILE 63 H -0.09 0.37 0.10 -0.55 8.25 8.08 1wf6A12 ILE 63 HA 0.16 -0.04 0.19 -0.75 4.18 3.74 1wf6A12 ILE 63 HB -0.00 0.07 -0.14 -0.04 1.89 1.78 1wf6A12 ILE 63 HG12 0.09 -0.02 -0.16 -0.04 1.49 1.36 1wf6A12 ILE 63 HG13 0.06 -0.05 -0.05 -0.04 1.21 1.14 1wf6A12 ILE 63 HG23 0.07 -0.03 -0.51 -0.04 0.93 0.42 1wf6A12 ILE 63 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.61 1wf6A12 ASN 64 H -0.05 0.13 -0.91 -0.55 8.53 7.16 1wf6A12 ASN 64 HA 0.02 0.23 0.43 -0.75 4.76 4.68 1wf6A12 ASN 64 HB2 -0.03 0.16 0.12 -0.04 2.88 3.09 1wf6A12 ASN 64 HB3 -0.04 0.05 0.07 -0.04 2.79 2.82 1wf6A12 ASN 64 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 1wf6A12 ASN 64 HD22 -0.01 -0.07 -0.02 -0.04 7.74 7.60 1wf6A12 SER 65 H -0.09 0.39 -0.17 -0.55 8.46 8.04 1wf6A12 SER 65 HA -0.00 -0.02 0.41 -0.75 4.49 4.13 1wf6A12 SER 65 HB2 -0.12 0.02 0.21 -0.04 3.95 4.02 1wf6A12 SER 65 HB3 -0.35 -0.10 0.33 -0.04 3.93 3.77 1wf6A12 GLY 66 H 0.28 0.80 -0.28 -0.55 8.43 8.68 1wf6A12 GLY 66 HA2 0.19 0.17 0.38 -0.51 4.01 4.24 1wf6A12 GLY 66 HA3 0.20 -0.14 0.16 -0.51 4.01 3.72 1wf6A12 GLY 67 H 0.07 0.50 -0.90 -0.55 8.43 7.56 1wf6A12 GLY 67 HA2 0.03 0.08 0.33 -0.51 4.01 3.94 1wf6A12 GLY 67 HA3 0.02 -0.02 0.43 -0.51 4.01 3.94 1wf6A12 GLY 68 H 0.06 -0.18 -0.71 -0.55 8.43 7.06 1wf6A12 GLY 68 HA2 0.04 0.03 0.45 -0.51 4.01 4.02 1wf6A12 GLY 68 HA3 0.04 -0.14 0.31 -0.51 4.01 3.71 1wf6A12 VAL 69 H 0.08 0.43 0.16 -0.55 8.24 8.37 1wf6A12 VAL 69 HA 0.08 0.20 0.90 -0.75 4.13 4.56 1wf6A12 VAL 69 HB 0.15 -0.07 0.04 -0.04 2.12 2.19 1wf6A12 VAL 69 HG13 0.23 -0.02 -0.23 -0.04 0.97 0.91 1wf6A12 VAL 69 HG23 0.07 0.04 -0.12 -0.04 0.95 0.90 1wf6A12 ARG 70 H 0.07 0.22 0.03 -0.55 8.46 8.23 1wf6A12 ARG 70 HA 0.16 0.25 0.77 -0.75 4.34 4.76 1wf6A12 ARG 70 HB2 0.05 -0.06 -0.12 -0.04 1.90 1.72 1wf6A12 ARG 70 HB3 0.04 -0.02 -0.10 -0.04 1.80 1.69 1wf6A12 ARG 70 HG2 0.02 0.01 0.14 -0.04 1.67 1.80 1wf6A12 ARG 70 HG3 0.00 -0.04 -0.18 -0.04 1.67 1.40 1wf6A12 ARG 70 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 1wf6A12 ARG 70 HD3 -0.03 -0.08 -0.16 -0.04 3.22 2.91 1wf6A12 PHE 71 H 0.33 1.00 0.59 -0.55 8.34 9.70 1wf6A12 PHE 71 HA 0.04 0.12 0.85 -0.75 4.62 4.88 1wf6A12 PHE 71 HB2 0.12 0.09 0.08 -0.04 3.15 3.40 1wf6A12 PHE 71 HB3 0.18 0.15 -0.01 -0.04 3.06 3.34 1wf6A12 PHE 71 HD2 0.01 0.19 -0.16 -0.04 7.28 7.27 1wf6A12 PHE 71 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.25 1wf6A12 PHE 71 HZ -0.01 0.04 -0.07 -0.04 7.32 7.24 1wf6A12 ASN 72 H -0.06 0.21 0.19 -0.55 8.53 8.33 1wf6A12 ASN 72 HA -0.04 0.10 0.52 -0.75 4.76 4.58 1wf6A12 ASN 72 HB2 -0.03 0.00 0.08 -0.04 2.88 2.90 1wf6A12 ASN 72 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 1wf6A12 ASN 72 HD21 -0.03 -0.00 0.05 -0.04 7.03 7.00 1wf6A12 ASN 72 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 1wf6A12 GLN 73 H 0.17 0.07 -0.15 -0.55 8.47 8.02 1wf6A12 GLN 73 HA 0.31 0.20 0.96 -0.75 4.36 5.07 1wf6A12 GLN 73 HB2 0.08 -0.02 -0.03 -0.04 2.15 2.14 1wf6A12 GLN 73 HB3 0.08 0.08 -0.01 -0.04 2.02 2.13 1wf6A12 GLN 73 HG2 0.06 0.05 -0.06 -0.04 2.40 2.41 1wf6A12 GLN 73 HG3 0.05 -0.13 -0.51 -0.04 2.39 1.76 1wf6A12 GLN 73 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 1wf6A12 GLN 73 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1wf6A12 LEU 74 H -0.08 0.12 0.07 -0.55 8.37 7.93 1wf6A12 LEU 74 HA -0.83 0.05 0.46 -0.75 4.35 3.28 1wf6A12 LEU 74 HB2 -0.94 -0.08 -0.01 -0.04 1.64 0.56 1wf6A12 LEU 74 HB3 -0.43 0.04 -0.01 -0.04 1.64 1.20 1wf6A12 LEU 74 HG -0.60 -0.00 -0.10 -0.04 1.64 0.90 1wf6A12 LEU 74 HD13 -1.46 0.00 -0.07 -0.04 0.93 -0.64 1wf6A12 LEU 74 HD23 -1.22 -0.02 -0.13 -0.04 0.89 -0.52 1wf6A12 ASN 75 H -0.70 0.24 0.24 -0.55 8.53 7.76 1wf6A12 ASN 75 HA -0.24 0.22 0.63 -0.75 4.76 4.62 1wf6A12 ASN 75 HB2 0.02 -0.01 -0.04 -0.04 2.88 2.81 1wf6A12 ASN 75 HB3 0.00 -0.09 0.12 -0.04 2.79 2.78 1wf6A12 ASN 75 HD21 0.31 0.05 -0.30 -0.04 7.03 7.04 1wf6A12 ASN 75 HD22 0.10 -0.01 -0.20 -0.04 7.74 7.58 1wf6A12 GLU 76 H 0.06 0.19 0.10 -0.55 8.60 8.40 1wf6A12 GLU 76 HA 0.03 0.21 0.49 -0.75 4.29 4.26 1wf6A12 GLU 76 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 1wf6A12 GLU 76 HB3 -0.07 0.08 0.11 -0.04 1.99 2.06 1wf6A12 GLU 76 HG2 0.32 0.06 -0.12 -0.04 2.34 2.56 1wf6A12 GLU 76 HG3 0.32 -0.09 0.03 -0.04 2.34 2.56 1wf6A12 ASP 77 H -0.30 -0.15 -0.64 -0.55 8.40 6.76 1wf6A12 ASP 77 HA -0.19 0.20 0.61 -0.75 4.63 4.49 1wf6A12 ASP 77 HB2 -1.29 -0.06 -0.02 -0.04 2.71 1.30 1wf6A12 ASP 77 HB3 -0.22 0.04 -0.04 -0.04 2.70 2.43 1wf6A12 VAL 78 H -0.74 -0.06 -0.12 -0.55 8.24 6.77 1wf6A12 VAL 78 HA -0.37 0.02 0.27 -0.75 4.13 3.30 1wf6A12 VAL 78 HB -0.38 -0.01 -0.17 -0.04 2.12 1.52 1wf6A12 VAL 78 HG13 -0.48 0.01 0.06 -0.04 0.97 0.52 1wf6A12 VAL 78 HG23 -0.01 -0.11 -0.24 -0.04 0.95 0.55 1wf6A12 THR 79 H 0.05 1.24 0.51 -0.55 8.28 9.53 1wf6A12 THR 79 HA 0.02 0.19 0.85 -0.75 4.39 4.70 1wf6A12 THR 79 HB 0.15 -0.04 0.13 -0.04 4.32 4.53 1wf6A12 THR 79 HG23 0.03 0.04 0.04 -0.04 1.22 1.29 1wf6A12 HIS 80 H 0.19 0.36 0.35 -0.55 8.41 8.77 1wf6A12 HIS 80 HA -0.01 0.00 0.91 -0.75 4.63 4.77 1wf6A12 HIS 80 HB2 0.07 -0.08 -0.04 -0.04 3.26 3.18 1wf6A12 HIS 80 HB3 -0.13 0.07 0.05 -0.04 3.20 3.15 1wf6A12 HIS 80 HD2 -0.42 -0.03 -0.05 -0.04 6.97 6.43 1wf6A12 HIS 80 HE1 0.14 0.05 -0.06 -0.04 7.75 7.83 1wf6A12 VAL 81 H 0.04 1.18 0.21 -0.55 8.24 9.12 1wf6A12 VAL 81 HA 0.19 0.06 1.08 -0.75 4.13 4.71 1wf6A12 VAL 81 HB -0.01 0.03 -0.18 -0.04 2.12 1.92 1wf6A12 VAL 81 HG13 0.13 -0.00 -0.21 -0.04 0.97 0.84 1wf6A12 VAL 81 HG23 -0.11 0.02 -0.30 -0.04 0.95 0.52 1wf6A12 ILE 82 H 0.13 0.76 0.28 -0.55 8.25 8.87 1wf6A12 ILE 82 HA 0.12 0.32 0.84 -0.75 4.18 4.71 1wf6A12 ILE 82 HB 0.24 -0.02 0.11 -0.04 1.89 2.19 1wf6A12 ILE 82 HG12 0.21 -0.07 -0.29 -0.04 1.49 1.30 1wf6A12 ILE 82 HG13 0.23 -0.01 -0.15 -0.04 1.21 1.24 1wf6A12 ILE 82 HG23 0.31 -0.02 -0.24 -0.04 0.93 0.94 1wf6A12 ILE 82 HD13 0.44 0.01 -0.26 -0.04 0.88 1.04 1wf6A12 VAL 83 H -0.02 1.07 0.43 -0.55 8.24 9.18 1wf6A12 VAL 83 HA -0.27 0.11 0.70 -0.75 4.13 3.90 1wf6A12 VAL 83 HB -0.40 0.06 -0.07 -0.04 2.12 1.66 1wf6A12 VAL 83 HG13 -0.37 -0.05 -0.32 -0.04 0.97 0.20 1wf6A12 VAL 83 HG23 0.00 0.04 -0.09 -0.04 0.95 0.87 1wf6A12 GLY 84 H -0.67 0.49 0.45 -0.55 8.43 8.15 1wf6A12 GLY 84 HA2 -0.28 0.05 0.85 -0.51 4.01 4.13 1wf6A12 GLY 84 HA3 -1.21 0.13 0.35 -0.51 4.01 2.77 1wf6A12 ASP 85 H -0.51 -0.14 0.18 -0.55 8.40 7.38 1wf6A12 ASP 85 HA -0.09 0.24 0.83 -0.75 4.63 4.85 1wf6A12 ASP 85 HB2 -0.36 -0.02 -0.05 -0.04 2.71 2.23 1wf6A12 ASP 85 HB3 -0.90 -0.04 0.09 -0.04 2.70 1.81 1wf6A12 TYR 86 H -0.63 0.07 0.18 -0.55 8.29 7.35 1wf6A12 TYR 86 HA 0.11 0.20 0.48 -0.75 4.56 4.61 1wf6A12 TYR 86 HB2 0.05 0.03 -0.09 -0.04 3.06 3.01 1wf6A12 TYR 86 HB3 0.06 0.25 -0.09 -0.04 2.98 3.16 1wf6A12 TYR 86 HD2 0.00 -0.00 -0.19 -0.04 7.15 6.92 1wf6A12 TYR 86 HE2 -0.01 0.02 0.02 -0.04 6.85 6.85 1wf6A12 ASP 87 H 0.21 0.33 -0.00 -0.55 8.40 8.39 1wf6A12 ASP 87 HA 0.04 0.06 0.73 -0.75 4.63 4.71 1wf6A12 ASP 87 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 1wf6A12 ASP 87 HB3 0.04 0.03 0.02 -0.04 2.70 2.75 1wf6A12 ASP 88 H 0.21 0.25 0.01 -0.55 8.40 8.33 1wf6A12 ASP 88 HA 0.10 0.26 0.72 -0.75 4.63 4.96 1wf6A12 ASP 88 HB2 0.25 -0.04 0.12 -0.04 2.71 3.01 1wf6A12 ASP 88 HB3 0.09 0.06 -0.06 -0.04 2.70 2.75 1wf6A12 GLU 89 H 0.12 0.10 0.14 -0.55 8.60 8.41 1wf6A12 GLU 89 HA 0.05 0.12 0.35 -0.75 4.29 4.05 1wf6A12 GLU 89 HB2 0.19 -0.03 0.18 -0.04 2.09 2.39 1wf6A12 GLU 89 HB3 0.03 0.03 -0.03 -0.04 1.99 1.99 1wf6A12 GLU 89 HG2 0.10 -0.02 0.08 -0.04 2.34 2.46 1wf6A12 GLU 89 HG3 0.08 0.03 0.12 -0.04 2.34 2.53 1wf6A12 LEU 90 H -0.12 0.02 -0.52 -0.55 8.37 7.20 1wf6A12 LEU 90 HA -0.38 0.03 0.29 -0.75 4.35 3.53 1wf6A12 LEU 90 HB2 -0.38 -0.11 -0.09 -0.04 1.64 1.02 1wf6A12 LEU 90 HB3 -1.12 0.14 -0.10 -0.04 1.64 0.51 1wf6A12 LEU 90 HG -0.57 -0.04 -0.05 -0.04 1.64 0.95 1wf6A12 LEU 90 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.49 1wf6A12 LEU 90 HD23 -1.82 0.04 -0.08 -0.04 0.89 -1.01 1wf6A12 LYS 91 H -0.08 0.32 -0.21 -0.55 8.42 7.89 1wf6A12 LYS 91 HA 0.44 0.03 0.33 -0.75 4.32 4.37 1wf6A12 LYS 91 HB2 0.09 0.12 0.12 -0.04 1.87 2.15 1wf6A12 LYS 91 HB3 0.16 -0.01 0.05 -0.04 1.79 1.94 1wf6A12 LYS 91 HG2 0.38 -0.02 0.09 -0.04 1.46 1.88 1wf6A12 LYS 91 HG3 0.14 0.06 0.22 -0.04 1.46 1.84 1wf6A12 LYS 91 HD2 0.10 -0.08 0.07 -0.04 1.69 1.74 1wf6A12 LYS 91 HD3 0.12 0.01 0.04 -0.04 1.68 1.81 1wf6A12 LYS 91 HE2 0.20 0.01 0.04 -0.04 2.99 3.19 1wf6A12 LYS 91 HE3 0.15 -0.01 0.03 -0.04 2.99 3.12 1wf6A12 GLN 92 H 0.02 0.42 -0.46 -0.55 8.47 7.90 1wf6A12 GLN 92 HA 0.07 0.08 0.53 -0.75 4.36 4.28 1wf6A12 GLN 92 HB2 0.04 0.07 0.16 -0.04 2.15 2.38 1wf6A12 GLN 92 HB3 0.05 -0.03 0.05 -0.04 2.02 2.05 1wf6A12 GLN 92 HG2 0.05 -0.05 -0.05 -0.04 2.40 2.31 1wf6A12 GLN 92 HG3 0.04 -0.10 0.06 -0.04 2.39 2.35 1wf6A12 GLN 92 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 1wf6A12 GLN 92 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 1wf6A12 PHE 93 H 0.04 0.32 0.12 -0.55 8.34 8.26 1wf6A12 PHE 93 HA -0.05 -0.00 0.43 -0.75 4.62 4.24 1wf6A12 PHE 93 HB2 -0.23 -0.09 -0.00 -0.04 3.15 2.79 1wf6A12 PHE 93 HB3 -0.40 0.06 0.12 -0.04 3.06 2.80 1wf6A12 PHE 93 HD2 -0.27 0.01 -0.11 -0.04 7.28 6.88 1wf6A12 PHE 93 HE2 0.02 -0.05 -0.23 -0.04 7.38 7.09 1wf6A12 PHE 93 HZ 0.03 -0.00 -0.36 -0.04 7.32 6.94 1wf6A12 TRP 94 H 0.09 0.43 -0.52 -0.55 7.97 7.43 1wf6A12 TRP 94 HA -0.27 0.18 0.60 -0.75 4.62 4.38 1wf6A12 TRP 94 HB2 -0.02 0.06 0.03 -0.04 3.23 3.25 1wf6A12 TRP 94 HB3 -0.06 -0.03 -0.00 -0.04 3.23 3.09 1wf6A12 TRP 94 HD1 -0.19 0.09 0.06 -0.04 7.22 7.14 1wf6A12 TRP 94 HE1 -0.07 0.04 0.13 -0.04 10.20 10.25 1wf6A12 TRP 94 HE3 0.01 0.02 -0.09 -0.04 7.59 7.49 1wf6A12 TRP 94 HZ2 -0.03 0.02 0.00 -0.04 7.44 7.39 1wf6A12 TRP 94 HZ3 0.02 -0.00 -0.02 -0.04 7.13 7.09 1wf6A12 TRP 94 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.14 1wf6A12 ASN 95 H 0.09 0.30 -0.35 -0.55 8.53 8.03 1wf6A12 ASN 95 HA 0.04 0.12 0.69 -0.75 4.76 4.86 1wf6A12 ASN 95 HB2 0.07 0.08 0.23 -0.04 2.88 3.22 1wf6A12 ASN 95 HB3 0.04 -0.07 0.14 -0.04 2.79 2.86 1wf6A12 ASN 95 HD21 0.02 -0.01 0.09 -0.04 7.03 7.09 1wf6A12 ASN 95 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 1wf6A12 LYS 96 H -0.05 0.14 -0.74 -0.55 8.42 7.21 1wf6A12 LYS 96 HA -0.01 0.16 0.92 -0.75 4.32 4.64 1wf6A12 LYS 96 HB2 0.01 -0.05 0.21 -0.04 1.87 1.99 1wf6A12 LYS 96 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 1wf6A12 LYS 96 HG2 0.03 0.07 -0.32 -0.04 1.46 1.19 1wf6A12 LYS 96 HG3 0.06 0.14 -0.12 -0.04 1.46 1.50 1wf6A12 LYS 96 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.64 1wf6A12 LYS 96 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 1wf6A12 LYS 96 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 1wf6A12 LYS 96 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1wf6A12 SER 97 H -0.25 0.16 0.16 -0.55 8.46 7.98 1wf6A12 SER 97 HA -0.08 0.16 0.76 -0.75 4.49 4.59 1wf6A12 SER 97 HB2 -0.22 -0.01 0.02 -0.04 3.95 3.70 1wf6A12 SER 97 HB3 -0.06 0.02 -0.02 -0.04 3.93 3.83 1wf6A12 ALA 98 H -0.06 0.11 0.10 -0.55 8.40 8.01 1wf6A12 ALA 98 HA -0.06 0.21 0.76 -0.75 4.34 4.50 1wf6A12 ALA 98 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.46 1wf6A12 HIS 99 H 0.00 0.43 0.10 -0.55 8.41 8.40 1wf6A12 HIS 99 HA 0.03 0.05 0.50 -0.75 4.63 4.45 1wf6A12 HIS 99 HB2 0.05 0.12 -0.16 -0.04 3.26 3.23 1wf6A12 HIS 99 HB3 0.11 -0.04 -0.23 -0.04 3.20 3.00 1wf6A12 HIS 99 HD2 0.27 -0.04 -0.22 -0.04 6.97 6.94 1wf6A12 HIS 99 HE1 -0.08 -0.01 -0.06 -0.04 7.75 7.56 1wf6A12 ARG 100 H -0.37 0.18 0.02 -0.55 8.46 7.74 1wf6A12 ARG 100 HA 0.30 0.24 1.02 -0.75 4.34 5.15 1wf6A12 ARG 100 HB2 -0.05 -0.05 0.02 -0.04 1.90 1.78 1wf6A12 ARG 100 HB3 -0.08 -0.01 0.16 -0.04 1.80 1.83 1wf6A12 ARG 100 HG2 0.36 0.05 0.04 -0.04 1.67 2.08 1wf6A12 ARG 100 HG3 -0.06 -0.04 -0.01 -0.04 1.67 1.52 1wf6A12 ARG 100 HD2 0.05 0.09 -0.15 -0.04 3.22 3.17 1wf6A12 ARG 100 HD3 0.33 -0.01 -0.01 -0.04 3.22 3.49 1wf6A12 PRO 101 HA -0.48 0.23 0.41 -0.51 4.44 4.09 1wf6A12 PRO 101 HB2 -0.14 -0.11 -0.37 -0.04 2.28 1.62 1wf6A12 PRO 101 HB3 -0.06 0.18 -0.28 -0.04 2.02 1.82 1wf6A12 PRO 101 HG2 -0.20 -0.08 -0.15 -0.04 2.03 1.56 1wf6A12 PRO 101 HG3 -0.07 0.08 -0.16 -0.04 2.03 1.84 1wf6A12 PRO 101 HD2 0.07 0.05 0.11 -0.04 3.68 3.87 1wf6A12 PRO 101 HD3 0.10 0.34 -0.26 -0.04 3.65 3.79 1wf6A12 HIS 102 H -0.45 0.42 0.17 -0.55 8.41 7.99 1wf6A12 HIS 102 HA -0.12 0.15 0.64 -0.75 4.63 4.55 1wf6A12 HIS 102 HB2 -0.37 -0.10 0.28 -0.04 3.26 3.03 1wf6A12 HIS 102 HB3 -0.27 -0.01 0.03 -0.04 3.20 2.90 1wf6A12 HIS 102 HD2 -0.14 0.00 -0.05 -0.04 6.97 6.74 1wf6A12 HIS 102 HE1 -0.20 -0.00 0.04 -0.04 7.75 7.55 1wf6A12 VAL 103 H 0.04 0.29 0.20 -0.55 8.24 8.22 1wf6A12 VAL 103 HA 0.02 0.22 0.86 -0.75 4.13 4.48 1wf6A12 VAL 103 HB 0.11 0.01 0.26 -0.04 2.12 2.46 1wf6A12 VAL 103 HG13 0.09 -0.01 -0.01 -0.04 0.97 0.99 1wf6A12 VAL 103 HG23 0.02 0.04 -0.05 -0.04 0.95 0.91 1wf6A12 VAL 104 H 0.02 0.88 0.55 -0.55 8.24 9.13 1wf6A12 VAL 104 HA 0.10 0.25 1.03 -0.75 4.13 4.76 1wf6A12 VAL 104 HB 0.03 -0.01 0.26 -0.04 2.12 2.36 1wf6A12 VAL 104 HG13 -0.19 0.01 -0.29 -0.04 0.97 0.47 1wf6A12 VAL 104 HG23 -0.36 -0.02 -0.16 -0.04 0.95 0.36 1wf6A12 GLY 105 H 0.23 0.35 0.25 -0.55 8.43 8.71 1wf6A12 GLY 105 HA2 0.08 0.39 0.94 -0.51 4.01 4.91 1wf6A12 GLY 105 HA3 0.18 0.04 0.36 -0.51 4.01 4.08 1wf6A12 ALA 106 H 0.25 0.38 0.11 -0.55 8.40 8.59 1wf6A12 ALA 106 HA 0.20 0.04 0.27 -0.75 4.34 4.09 1wf6A12 ALA 106 HB3 0.13 0.05 0.01 -0.04 1.41 1.55 1wf6A12 LYS 107 H 0.18 0.04 -0.57 -0.55 8.42 7.52 1wf6A12 LYS 107 HA 0.11 0.07 0.23 -0.75 4.32 3.97 1wf6A12 LYS 107 HB2 0.21 -0.07 0.06 -0.04 1.87 2.02 1wf6A12 LYS 107 HB3 0.37 0.11 -0.01 -0.04 1.79 2.22 1wf6A12 LYS 107 HG2 0.25 0.11 -0.01 -0.04 1.46 1.77 1wf6A12 LYS 107 HG3 0.15 -0.07 0.08 -0.04 1.46 1.58 1wf6A12 LYS 107 HD2 0.13 -0.25 0.08 -0.04 1.69 1.62 1wf6A12 LYS 107 HD3 0.19 0.08 0.03 -0.04 1.68 1.93 1wf6A12 LYS 107 HE2 0.19 0.08 -0.01 -0.04 2.99 3.21 1wf6A12 LYS 107 HE3 0.12 -0.02 0.01 -0.04 2.99 3.06 1wf6A12 TRP 108 H 0.24 0.58 -0.17 -0.55 7.97 8.08 1wf6A12 TRP 108 HA -1.27 0.05 0.33 -0.75 4.62 2.98 1wf6A12 TRP 108 HB2 -0.56 0.01 0.10 -0.04 3.23 2.74 1wf6A12 TRP 108 HB3 -0.16 0.08 0.11 -0.04 3.23 3.22 1wf6A12 TRP 108 HD1 -0.51 0.13 -0.18 -0.04 7.22 6.62 1wf6A12 TRP 108 HE1 -0.17 0.67 -0.23 -0.04 10.20 10.43 1wf6A12 TRP 108 HE3 -0.07 -0.11 -0.11 -0.04 7.59 7.25 1wf6A12 TRP 108 HZ2 -0.17 0.06 -0.07 -0.04 7.44 7.22 1wf6A12 TRP 108 HZ3 -0.08 -0.04 -0.14 -0.04 7.13 6.83 1wf6A12 TRP 108 HH2 -0.32 0.03 -0.12 -0.04 7.19 6.75 1wf6A12 LEU 109 H 0.22 0.12 -0.13 -0.55 8.37 8.04 1wf6A12 LEU 109 HA -1.25 0.00 0.28 -0.75 4.35 2.63 1wf6A12 LEU 109 HB2 0.13 -0.04 0.03 -0.04 1.64 1.71 1wf6A12 LEU 109 HB3 -0.04 0.05 0.07 -0.04 1.64 1.68 1wf6A12 LEU 109 HG 0.19 0.03 -0.20 -0.04 1.64 1.62 1wf6A12 LEU 109 HD13 -0.56 0.01 -0.10 -0.04 0.93 0.24 1wf6A12 LEU 109 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.83 1wf6A12 LEU 110 H -0.12 0.72 -0.19 -0.55 8.37 8.24 1wf6A12 LEU 110 HA -0.41 -0.04 0.26 -0.75 4.35 3.40 1wf6A12 LEU 110 HB2 0.03 0.14 0.11 -0.04 1.64 1.88 1wf6A12 LEU 110 HB3 0.20 0.06 -0.04 -0.04 1.64 1.82 1wf6A12 LEU 110 HG -0.00 0.09 -0.33 -0.04 1.64 1.36 1wf6A12 LEU 110 HD13 0.09 -0.06 -0.55 -0.04 0.93 0.37 1wf6A12 LEU 110 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 1wf6A12 GLU 111 H -0.16 0.71 -0.02 -0.55 8.60 8.59 1wf6A12 GLU 111 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 1wf6A12 GLU 111 HB2 -0.33 0.09 0.15 -0.04 2.09 1.96 1wf6A12 GLU 111 HB3 -0.05 -0.08 0.06 -0.04 1.99 1.88 1wf6A12 GLU 111 HG2 0.04 0.04 0.14 -0.04 2.34 2.52 1wf6A12 GLU 111 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.25 1wf6A12 CYS 112 H -0.66 0.67 -0.13 -0.55 8.50 7.84 1wf6A12 CYS 112 HA -0.60 0.14 0.35 -0.75 4.58 3.71 1wf6A12 CYS 112 HB2 -1.02 0.13 0.13 -0.04 2.97 2.16 1wf6A12 CYS 112 HB3 -0.87 -0.08 -0.19 -0.04 2.97 1.79 1wf6A12 PHE 113 H -0.46 0.74 -0.05 -0.55 8.34 8.02 1wf6A12 PHE 113 HA -0.26 -0.00 0.35 -0.75 4.62 3.95 1wf6A12 PHE 113 HB2 -1.34 0.14 0.07 -0.04 3.15 1.98 1wf6A12 PHE 113 HB3 -1.03 -0.03 0.06 -0.04 3.06 2.02 1wf6A12 PHE 113 HD2 -0.39 0.05 -0.17 -0.04 7.28 6.72 1wf6A12 PHE 113 HE2 -0.20 0.01 -0.27 -0.04 7.38 6.87 1wf6A12 PHE 113 HZ -0.16 -0.01 -0.32 -0.04 7.32 6.79 1wf6A12 SER 114 H -0.08 0.33 -0.94 -0.55 8.46 7.23 1wf6A12 SER 114 HA 0.39 0.04 0.73 -0.75 4.49 4.89 1wf6A12 SER 114 HB2 0.12 0.02 0.27 -0.04 3.95 4.32 1wf6A12 SER 114 HB3 0.11 -0.06 0.01 -0.04 3.93 3.95 1wf6A12 LYS 115 H -0.03 0.56 0.22 -0.55 8.42 8.62 1wf6A12 LYS 115 HA 0.11 0.10 0.70 -0.75 4.32 4.48 1wf6A12 LYS 115 HB2 0.07 0.11 0.17 -0.04 1.87 2.17 1wf6A12 LYS 115 HB3 0.44 -0.05 0.11 -0.04 1.79 2.25 1wf6A12 LYS 115 HG2 0.23 -0.06 0.01 -0.04 1.46 1.60 1wf6A12 LYS 115 HG3 0.11 -0.01 -0.04 -0.04 1.46 1.48 1wf6A12 LYS 115 HD2 0.02 -0.00 0.09 -0.04 1.69 1.75 1wf6A12 LYS 115 HD3 -0.12 0.10 -0.08 -0.04 1.68 1.53 1wf6A12 LYS 115 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.81 1wf6A12 LYS 115 HE3 0.10 -0.03 -0.02 -0.04 2.99 3.00 1wf6A12 GLY 116 H -0.04 0.62 0.04 -0.55 8.43 8.50 1wf6A12 GLY 116 HA2 -0.02 -0.07 0.30 -0.51 4.01 3.72 1wf6A12 GLY 116 HA3 0.04 0.15 0.65 -0.51 4.01 4.34 1wf6A12 TYR 117 H 0.13 0.13 -0.19 -0.55 8.29 7.82 1wf6A12 TYR 117 HA -0.14 0.16 0.89 -0.75 4.56 4.71 1wf6A12 TYR 117 HB2 -0.06 0.00 0.03 -0.04 3.06 2.99 1wf6A12 TYR 117 HB3 -0.06 0.02 -0.21 -0.04 2.98 2.70 1wf6A12 TYR 117 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.95 1wf6A12 TYR 117 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.75 1wf6A12 MET 118 H -0.15 0.16 0.10 -0.55 8.47 8.03 1wf6A12 MET 118 HA -0.55 -0.03 0.35 -0.75 4.52 3.54 1wf6A12 MET 118 HB2 -0.04 0.00 0.08 -0.04 2.15 2.15 1wf6A12 MET 118 HB3 0.07 0.05 -0.04 -0.04 2.03 2.07 1wf6A12 MET 118 HG2 -0.29 -0.07 -0.06 -0.04 2.63 2.18 1wf6A12 MET 118 HG3 -0.27 0.02 -0.04 -0.04 2.56 2.23 1wf6A12 MET 118 HE3 0.09 -0.02 -0.07 -0.04 2.10 2.07 1wf6A12 LEU 119 H -0.31 0.07 0.12 -0.55 8.37 7.70 1wf6A12 LEU 119 HA -0.13 0.22 0.88 -0.75 4.35 4.56 1wf6A12 LEU 119 HB2 0.01 0.05 -0.01 -0.04 1.64 1.65 1wf6A12 LEU 119 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 1wf6A12 LEU 119 HG -0.67 -0.03 -0.06 -0.04 1.64 0.85 1wf6A12 LEU 119 HD13 -0.29 0.00 -0.16 -0.04 0.93 0.44 1wf6A12 LEU 119 HD23 -0.97 0.05 -0.12 -0.04 0.89 -0.18 1wf6A12 SER 120 H 0.17 0.12 0.12 -0.55 8.46 8.33 1wf6A12 SER 120 HA 0.10 0.10 0.42 -0.75 4.49 4.36 1wf6A12 SER 120 HB2 0.16 0.03 0.11 -0.04 3.95 4.21 1wf6A12 SER 120 HB3 0.08 -0.13 0.09 -0.04 3.93 3.93 1wf6A12 GLU 121 H -0.09 0.15 0.18 -0.55 8.60 8.29 1wf6A12 GLU 121 HA -0.37 0.20 0.68 -0.75 4.29 4.04 1wf6A12 GLU 121 HB2 -0.39 0.01 0.03 -0.04 2.09 1.71 1wf6A12 GLU 121 HB3 -0.41 0.01 -0.06 -0.04 1.99 1.49 1wf6A12 GLU 121 HG2 -1.50 -0.03 -0.08 -0.04 2.34 0.69 1wf6A12 GLU 121 HG3 -1.52 0.08 -0.20 -0.04 2.34 0.66 1wf6A12 GLU 122 H -0.01 0.01 -0.04 -0.55 8.60 8.02 1wf6A12 GLU 122 HA -0.01 0.13 0.43 -0.75 4.29 4.09 1wf6A12 GLU 122 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 1wf6A12 GLU 122 HB3 0.01 0.05 -0.02 -0.04 1.99 1.98 1wf6A12 GLU 122 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1wf6A12 GLU 122 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 1wf6A12 PRO 123 HA -0.06 0.14 0.46 -0.51 4.44 4.47 1wf6A12 PRO 123 HB2 -0.21 0.05 0.04 -0.04 2.28 2.11 1wf6A12 PRO 123 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 1wf6A12 PRO 123 HG2 0.32 0.18 -0.09 -0.04 2.03 2.40 1wf6A12 PRO 123 HG3 0.11 0.01 -0.00 -0.04 2.03 2.11 1wf6A12 PRO 123 HD2 0.18 0.07 -0.91 -0.04 3.68 2.97 1wf6A12 PRO 123 HD3 0.07 0.02 0.00 -0.04 3.65 3.71 1wf6A12 TYR 124 H 0.13 0.20 -1.21 -0.55 8.29 6.86 1wf6A12 TYR 124 HA 0.09 0.18 0.76 -0.75 4.56 4.83 1wf6A12 TYR 124 HB2 -0.00 0.07 0.03 -0.04 3.06 3.12 1wf6A12 TYR 124 HB3 0.15 -0.23 0.25 -0.04 2.98 3.12 1wf6A12 TYR 124 HD2 0.20 0.05 -0.09 -0.04 7.15 7.27 1wf6A12 TYR 124 HE2 0.13 -0.03 -0.12 -0.04 6.85 6.79 1wf6A12 ILE 125 H 0.05 0.24 -0.08 -0.55 8.25 7.91 1wf6A12 ILE 125 HA 0.07 0.31 0.83 -0.75 4.18 4.64 1wf6A12 ILE 125 HB 0.03 -0.02 0.15 -0.04 1.89 2.01 1wf6A12 ILE 125 HG12 0.02 0.02 0.34 -0.04 1.49 1.82 1wf6A12 ILE 125 HG13 0.01 -0.08 0.15 -0.04 1.21 1.25 1wf6A12 ILE 125 HG23 0.05 -0.02 -0.02 -0.04 0.93 0.90 1wf6A12 ILE 125 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1wf6A12 HIS 126 H 0.16 0.47 0.17 -0.55 8.41 8.67 1wf6A12 HIS 126 HA 0.05 0.17 0.95 -0.75 4.63 5.05 1wf6A12 HIS 126 HB2 0.06 -0.05 -0.22 -0.04 3.26 3.02 1wf6A12 HIS 126 HB3 0.05 -0.07 -0.01 -0.04 3.20 3.13 1wf6A12 HIS 126 HD2 0.06 -0.17 -0.20 -0.04 6.97 6.61 1wf6A12 HIS 126 HE1 0.05 0.01 -0.10 -0.04 7.75 7.66 1wf6A12 SER 127 H -0.16 0.17 0.08 -0.55 8.46 8.01 1wf6A12 SER 127 HA 0.03 0.14 0.69 -0.75 4.49 4.59 1wf6A12 SER 127 HB2 -0.02 0.00 0.03 -0.04 3.95 3.92 1wf6A12 SER 127 HB3 -0.06 0.03 0.04 -0.04 3.93 3.90 1wf6A12 GLY 128 H 0.03 0.08 0.08 -0.55 8.43 8.07 1wf6A12 GLY 128 HA2 0.02 0.20 0.79 -0.51 4.01 4.52 1wf6A12 GLY 128 HA3 0.07 0.05 0.25 -0.51 4.01 3.87 1wf6A12 PRO 129 HA 0.00 0.04 0.55 -0.51 4.44 4.52 1wf6A12 PRO 129 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 1wf6A12 PRO 129 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1wf6A12 PRO 129 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 1wf6A12 PRO 129 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1wf6A12 PRO 129 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 1wf6A12 PRO 129 HD3 0.05 0.11 0.18 -0.04 3.65 3.94 1wf6A12 SER 130 H -0.00 0.14 0.18 -0.55 8.46 8.24 1wf6A12 SER 130 HA -0.00 -0.03 0.39 -0.75 4.49 4.10 1wf6A12 SER 130 HB2 0.00 0.11 -0.18 -0.04 3.95 3.84 1wf6A12 SER 130 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 1wf6A12 SER 131 H -0.01 0.07 0.04 -0.55 8.46 8.02 1wf6A12 SER 131 HA 0.00 0.10 0.41 -0.75 4.49 4.25 1wf6A12 SER 131 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 1wf6A12 SER 131 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.97 1wf6A12 GLY 132 H -0.02 0.25 0.10 -0.55 8.43 8.21 1wf6A12 GLY 132 HA2 -0.05 0.03 0.14 -0.51 4.01 3.63 1wf6A12 GLY 132 HA3 -0.03 0.21 0.61 -0.51 4.01 4.29