============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 17 0.840 6.214 -0.425 12.167 -99.200 -91.000 PHE 32 1.000 2.271 9.664 -8.200 -99.200 -91.000 TRP 39 1.040 -9.414 3.489 -3.926 -99.200 -91.000 TRP6 39 1.020 -11.107 2.142 -2.887 -99.200 -91.000 TYR 55 0.840 -7.588 -3.631 4.679 -99.200 -91.000 PHE 58 1.000 -19.037 -5.299 6.237 -99.200 -91.000 HIS 59 0.900 -12.765 -4.970 6.138 -99.200 -91.000 PHE 63 1.000 -10.515 0.973 3.157 -99.200 -91.000 PHE 79 1.000 -4.651 6.928 10.868 -99.200 -91.000 TRP 81 1.040 -1.294 -2.648 5.350 -99.200 -91.000 TRP6 81 1.020 0.344 -2.092 3.706 -99.200 -91.000 PHE 101 1.000 5.248 -0.851 -12.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh4A4 GLY 1 HA2 0.00 -0.10 0.23 -0.51 4.01 3.63 1wh4A4 GLY 1 HA3 0.00 -0.10 0.16 -0.51 4.01 3.57 1wh4A4 SER 2 H 0.00 0.01 0.08 -0.55 8.46 8.01 1wh4A4 SER 2 HA 0.00 -0.01 0.34 -0.75 4.49 4.07 1wh4A4 SER 2 HB2 0.00 0.20 0.32 -0.04 3.95 4.44 1wh4A4 SER 2 HB3 0.00 -0.12 0.20 -0.04 3.93 3.96 1wh4A4 SER 3 H 0.00 0.01 0.08 -0.55 8.46 8.01 1wh4A4 SER 3 HA 0.00 0.00 0.21 -0.75 4.49 3.95 1wh4A4 SER 3 HB2 0.00 0.20 0.06 -0.04 3.95 4.17 1wh4A4 SER 3 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 1wh4A4 GLY 4 H 0.00 0.37 0.16 -0.55 8.43 8.41 1wh4A4 GLY 4 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1wh4A4 GLY 4 HA3 0.00 0.11 0.25 -0.51 4.01 3.86 1wh4A4 SER 5 H 0.00 0.15 0.05 -0.55 8.46 8.12 1wh4A4 SER 5 HA 0.00 0.06 0.53 -0.75 4.49 4.33 1wh4A4 SER 5 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 1wh4A4 SER 5 HB3 0.00 -0.06 0.14 -0.04 3.93 3.97 1wh4A4 SER 6 H 0.00 -0.00 -0.05 -0.55 8.46 7.86 1wh4A4 SER 6 HA 0.00 0.05 0.24 -0.75 4.49 4.03 1wh4A4 SER 6 HB2 0.00 0.18 0.19 -0.04 3.95 4.29 1wh4A4 SER 6 HB3 0.00 0.00 0.14 -0.04 3.93 4.04 1wh4A4 GLY 7 H 0.01 0.28 0.13 -0.55 8.43 8.30 1wh4A4 GLY 7 HA2 0.01 0.12 0.58 -0.51 4.01 4.20 1wh4A4 GLY 7 HA3 0.01 0.02 0.18 -0.51 4.01 3.71 1wh4A4 MET 8 H 0.01 0.09 0.09 -0.55 8.47 8.11 1wh4A4 MET 8 HA 0.01 -0.05 0.37 -0.75 4.52 4.10 1wh4A4 MET 8 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 1wh4A4 MET 8 HB3 0.01 0.10 0.03 -0.04 2.03 2.13 1wh4A4 MET 8 HG2 0.01 -0.04 0.10 -0.04 2.63 2.67 1wh4A4 MET 8 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 1wh4A4 MET 8 HE3 0.01 0.01 -0.04 -0.04 2.10 2.05 1wh4A4 ASN 9 H 0.01 -0.01 0.02 -0.55 8.53 8.01 1wh4A4 ASN 9 HA 0.01 0.08 0.54 -0.75 4.76 4.63 1wh4A4 ASN 9 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 1wh4A4 ASN 9 HB3 0.01 0.03 -0.04 -0.04 2.79 2.75 1wh4A4 ASN 9 HD21 0.01 0.53 0.04 -0.04 7.03 7.57 1wh4A4 ASN 9 HD22 0.01 -0.09 0.06 -0.04 7.74 7.67 1wh4A4 LYS 10 H 0.01 0.04 0.17 -0.55 8.42 8.08 1wh4A4 LYS 10 HA 0.02 0.09 0.60 -0.75 4.32 4.28 1wh4A4 LYS 10 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1wh4A4 LYS 10 HB3 0.02 0.07 0.03 -0.04 1.79 1.86 1wh4A4 LYS 10 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 1wh4A4 LYS 10 HG3 0.01 -0.03 0.12 -0.04 1.46 1.52 1wh4A4 LYS 10 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1wh4A4 LYS 10 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1wh4A4 LYS 10 HE2 0.01 0.02 0.05 -0.04 2.99 3.02 1wh4A4 LYS 10 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1wh4A4 PRO 11 HA 0.02 0.04 0.49 -0.51 4.44 4.48 1wh4A4 PRO 11 HB2 0.04 0.01 0.25 -0.04 2.28 2.54 1wh4A4 PRO 11 HB3 0.03 0.02 0.11 -0.04 2.02 2.15 1wh4A4 PRO 11 HG2 0.03 0.19 0.09 -0.04 2.03 2.30 1wh4A4 PRO 11 HG3 0.03 -0.04 -0.03 -0.04 2.03 1.95 1wh4A4 PRO 11 HD2 0.02 -0.01 0.19 -0.04 3.68 3.85 1wh4A4 PRO 11 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 1wh4A4 LEU 12 H 0.03 0.15 0.18 -0.55 8.37 8.18 1wh4A4 LEU 12 HA 0.02 -0.03 0.54 -0.75 4.35 4.13 1wh4A4 LEU 12 HB2 0.04 0.08 0.10 -0.04 1.64 1.82 1wh4A4 LEU 12 HB3 0.03 -0.03 0.07 -0.04 1.64 1.68 1wh4A4 LEU 12 HG 0.03 -0.05 0.05 -0.04 1.64 1.63 1wh4A4 LEU 12 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1wh4A4 LEU 12 HD23 0.04 0.00 0.11 -0.04 0.89 1.00 1wh4A4 THR 13 H 0.02 0.03 0.18 -0.55 8.28 7.96 1wh4A4 THR 13 HA 0.02 0.23 0.63 -0.75 4.39 4.52 1wh4A4 THR 13 HB 0.02 -0.11 0.06 -0.04 4.32 4.25 1wh4A4 THR 13 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1wh4A4 PRO 14 HA 0.03 0.08 0.34 -0.51 4.44 4.37 1wh4A4 PRO 14 HB2 0.02 0.02 0.05 -0.04 2.28 2.32 1wh4A4 PRO 14 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1wh4A4 PRO 14 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 1wh4A4 PRO 14 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1wh4A4 PRO 14 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 1wh4A4 PRO 14 HD3 0.02 0.28 0.23 -0.04 3.65 4.15 1wh4A4 SER 15 H 0.03 0.15 -0.20 -0.55 8.46 7.89 1wh4A4 SER 15 HA 0.04 0.09 0.46 -0.75 4.49 4.32 1wh4A4 SER 15 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 1wh4A4 SER 15 HB3 0.03 0.03 0.06 -0.04 3.93 4.00 1wh4A4 THR 16 H 0.04 0.36 -0.59 -0.55 8.28 7.53 1wh4A4 THR 16 HA 0.07 0.07 0.62 -0.75 4.39 4.39 1wh4A4 THR 16 HB 0.03 0.16 0.08 -0.04 4.32 4.55 1wh4A4 THR 16 HG23 0.04 0.03 -0.04 -0.04 1.22 1.20 1wh4A4 TYR 17 H 0.17 0.13 0.19 -0.55 8.29 8.23 1wh4A4 TYR 17 HA -0.13 0.20 0.83 -0.75 4.56 4.71 1wh4A4 TYR 17 HB2 -0.06 -0.00 0.16 -0.04 3.06 3.11 1wh4A4 TYR 17 HB3 -0.10 -0.11 0.00 -0.04 2.98 2.73 1wh4A4 TYR 17 HD2 -0.08 0.02 -0.05 -0.04 7.15 7.00 1wh4A4 TYR 17 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.76 1wh4A4 ILE 18 H -0.28 0.39 0.20 -0.55 8.25 8.00 1wh4A4 ILE 18 HA -0.05 0.06 0.33 -0.75 4.18 3.77 1wh4A4 ILE 18 HB -0.17 0.06 0.05 -0.04 1.89 1.79 1wh4A4 ILE 18 HG12 -0.65 0.16 -0.07 -0.04 1.49 0.89 1wh4A4 ILE 18 HG13 -1.02 0.04 -0.24 -0.04 1.21 -0.05 1wh4A4 ILE 18 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.92 1wh4A4 ILE 18 HD13 -0.55 -0.02 -0.33 -0.04 0.88 -0.05 1wh4A4 ARG 19 H -0.04 0.14 -0.01 -0.55 8.46 8.00 1wh4A4 ARG 19 HA -0.00 0.11 0.35 -0.75 4.34 4.05 1wh4A4 ARG 19 HB2 -0.05 0.02 0.07 -0.04 1.90 1.91 1wh4A4 ARG 19 HB3 -0.09 0.01 0.05 -0.04 1.80 1.73 1wh4A4 ARG 19 HG2 0.20 -0.04 0.05 -0.04 1.67 1.84 1wh4A4 ARG 19 HG3 0.07 0.01 -0.29 -0.04 1.67 1.42 1wh4A4 ARG 19 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1wh4A4 ARG 19 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1wh4A4 ASN 20 H 0.06 0.25 -0.80 -0.55 8.53 7.50 1wh4A4 ASN 20 HA 0.03 0.11 0.64 -0.75 4.76 4.79 1wh4A4 ASN 20 HB2 0.04 -0.10 0.09 -0.04 2.88 2.87 1wh4A4 ASN 20 HB3 0.05 0.12 0.07 -0.04 2.79 2.98 1wh4A4 ASN 20 HD21 0.01 -0.10 0.08 -0.04 7.03 6.98 1wh4A4 ASN 20 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 1wh4A4 LEU 21 H 0.05 0.43 -0.15 -0.55 8.37 8.14 1wh4A4 LEU 21 HA 0.04 -0.02 0.39 -0.75 4.35 4.01 1wh4A4 LEU 21 HB2 0.06 0.08 0.09 -0.04 1.64 1.83 1wh4A4 LEU 21 HB3 0.05 -0.10 -0.01 -0.04 1.64 1.54 1wh4A4 LEU 21 HG 0.03 0.07 0.09 -0.04 1.64 1.79 1wh4A4 LEU 21 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1wh4A4 LEU 21 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.80 1wh4A4 ASN 22 H 0.03 0.07 0.21 -0.55 8.53 8.30 1wh4A4 ASN 22 HA 0.04 0.21 0.32 -0.75 4.76 4.57 1wh4A4 ASN 22 HB2 0.02 0.11 0.18 -0.04 2.88 3.15 1wh4A4 ASN 22 HB3 0.02 -0.18 0.04 -0.04 2.79 2.63 1wh4A4 ASN 22 HD21 0.01 -0.20 0.08 -0.04 7.03 6.88 1wh4A4 ASN 22 HD22 0.01 0.10 0.09 -0.04 7.74 7.90 1wh4A4 VAL 23 H 0.02 0.23 0.18 -0.55 8.24 8.12 1wh4A4 VAL 23 HA 0.02 0.10 0.30 -0.75 4.13 3.80 1wh4A4 VAL 23 HB 0.00 0.08 0.15 -0.04 2.12 2.31 1wh4A4 VAL 23 HG13 -0.00 0.01 0.05 -0.04 0.97 0.98 1wh4A4 VAL 23 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1wh4A4 GLY 24 H 0.00 0.11 -0.17 -0.55 8.43 7.82 1wh4A4 GLY 24 HA2 -0.01 0.10 0.41 -0.51 4.01 3.99 1wh4A4 GLY 24 HA3 -0.00 0.09 0.26 -0.51 4.01 3.84 1wh4A4 ILE 25 H 0.01 0.22 -0.32 -0.55 8.25 7.62 1wh4A4 ILE 25 HA 0.01 0.09 0.47 -0.75 4.18 3.99 1wh4A4 ILE 25 HB 0.03 0.08 0.09 -0.04 1.89 2.04 1wh4A4 ILE 25 HG12 0.02 -0.10 0.08 -0.04 1.49 1.45 1wh4A4 ILE 25 HG13 0.03 0.06 0.06 -0.04 1.21 1.31 1wh4A4 ILE 25 HG23 0.04 0.02 -0.04 -0.04 0.93 0.90 1wh4A4 ILE 25 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1wh4A4 LEU 26 H 0.03 0.60 -0.09 -0.55 8.37 8.37 1wh4A4 LEU 26 HA 0.04 0.01 0.30 -0.75 4.35 3.95 1wh4A4 LEU 26 HB2 0.02 0.06 0.12 -0.04 1.64 1.80 1wh4A4 LEU 26 HB3 0.02 -0.06 -0.07 -0.04 1.64 1.49 1wh4A4 LEU 26 HG 0.08 0.07 -0.12 -0.04 1.64 1.62 1wh4A4 LEU 26 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.87 1wh4A4 LEU 26 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 1wh4A4 ARG 27 H -0.01 0.62 -0.24 -0.55 8.46 8.28 1wh4A4 ARG 27 HA -0.04 -0.03 0.46 -0.75 4.34 3.97 1wh4A4 ARG 27 HB2 -0.03 0.11 0.13 -0.04 1.90 2.07 1wh4A4 ARG 27 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.72 1wh4A4 ARG 27 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 1wh4A4 ARG 27 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1wh4A4 ARG 27 HD2 -0.04 -0.07 0.01 -0.04 3.22 3.07 1wh4A4 ARG 27 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 1wh4A4 LYS 28 H -0.05 0.48 -0.13 -0.55 8.42 8.17 1wh4A4 LYS 28 HA -0.18 0.04 0.55 -0.75 4.32 3.97 1wh4A4 LYS 28 HB2 -0.04 0.06 0.23 -0.04 1.87 2.07 1wh4A4 LYS 28 HB3 -0.11 -0.01 -0.01 -0.04 1.79 1.62 1wh4A4 LYS 28 HG2 -0.05 0.15 0.10 -0.04 1.46 1.62 1wh4A4 LYS 28 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.36 1wh4A4 LYS 28 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1wh4A4 LYS 28 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 1wh4A4 LYS 28 HE2 -0.09 0.02 -0.00 -0.04 2.99 2.88 1wh4A4 LYS 28 HE3 -0.16 -0.01 0.01 -0.04 2.99 2.80 1wh4A4 LEU 29 H -0.03 0.73 -0.04 -0.55 8.37 8.48 1wh4A4 LEU 29 HA 0.05 0.03 0.43 -0.75 4.35 4.10 1wh4A4 LEU 29 HB2 0.03 0.16 0.11 -0.04 1.64 1.89 1wh4A4 LEU 29 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.55 1wh4A4 LEU 29 HG 0.08 -0.03 -0.09 -0.04 1.64 1.55 1wh4A4 LEU 29 HD13 0.13 -0.00 -0.06 -0.04 0.93 0.96 1wh4A4 LEU 29 HD23 0.07 0.03 -0.06 -0.04 0.89 0.89 1wh4A4 SER 30 H -0.03 0.64 -0.18 -0.55 8.46 8.34 1wh4A4 SER 30 HA 0.01 -0.14 0.38 -0.75 4.49 3.99 1wh4A4 SER 30 HB2 -0.05 0.23 0.17 -0.04 3.95 4.27 1wh4A4 SER 30 HB3 -0.03 -0.12 0.12 -0.04 3.93 3.86 1wh4A4 ASP 31 H -0.19 0.42 -0.58 -0.55 8.40 7.50 1wh4A4 ASP 31 HA -0.09 -0.01 0.35 -0.75 4.63 4.13 1wh4A4 ASP 31 HB2 -0.26 0.06 0.22 -0.04 2.71 2.68 1wh4A4 ASP 31 HB3 -0.69 0.06 0.06 -0.04 2.70 2.09 1wh4A4 PHE 32 H -0.07 0.37 -0.33 -0.55 8.34 7.75 1wh4A4 PHE 32 HA 0.01 0.13 0.77 -0.75 4.62 4.78 1wh4A4 PHE 32 HB2 0.02 0.07 0.03 -0.04 3.15 3.22 1wh4A4 PHE 32 HB3 0.01 -0.06 0.01 -0.04 3.06 2.97 1wh4A4 PHE 32 HD2 0.02 0.01 -0.14 -0.04 7.28 7.13 1wh4A4 PHE 32 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 1wh4A4 PHE 32 HZ 0.02 -0.00 -0.07 -0.04 7.32 7.23 1wh4A4 ILE 33 H 0.12 0.33 0.06 -0.55 8.25 8.21 1wh4A4 ILE 33 HA 0.10 0.15 0.64 -0.75 4.18 4.32 1wh4A4 ILE 33 HB 0.09 0.01 -0.09 -0.04 1.89 1.86 1wh4A4 ILE 33 HG12 0.15 0.07 -0.14 -0.04 1.49 1.53 1wh4A4 ILE 33 HG13 0.09 -0.02 -0.13 -0.04 1.21 1.10 1wh4A4 ILE 33 HG23 0.11 -0.03 -0.31 -0.04 0.93 0.66 1wh4A4 ILE 33 HD13 0.04 0.04 -0.16 -0.04 0.88 0.76 1wh4A4 ASP 34 H 0.08 0.55 0.09 -0.55 8.40 8.57 1wh4A4 ASP 34 HA 0.13 -0.13 0.67 -0.75 4.63 4.55 1wh4A4 ASP 34 HB2 -0.00 -0.11 0.21 -0.04 2.71 2.77 1wh4A4 ASP 34 HB3 0.03 0.15 0.14 -0.04 2.70 2.98 1wh4A4 PRO 35 HA 0.09 0.09 0.50 -0.51 4.44 4.61 1wh4A4 PRO 35 HB2 0.05 -0.01 0.07 -0.04 2.28 2.36 1wh4A4 PRO 35 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 1wh4A4 PRO 35 HG2 0.10 0.20 -0.17 -0.04 2.03 2.12 1wh4A4 PRO 35 HG3 0.10 0.14 0.02 -0.04 2.03 2.25 1wh4A4 PRO 35 HD2 0.10 -0.10 -0.49 -0.04 3.68 3.15 1wh4A4 PRO 35 HD3 0.06 0.16 -0.00 -0.04 3.65 3.83 1wh4A4 GLN 36 H 0.04 0.17 0.13 -0.55 8.47 8.26 1wh4A4 GLN 36 HA -0.02 0.05 0.32 -0.75 4.36 3.96 1wh4A4 GLN 36 HB2 -0.01 0.17 -0.25 -0.04 2.15 2.02 1wh4A4 GLN 36 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 1wh4A4 GLN 36 HG2 -0.01 0.02 0.04 -0.04 2.40 2.40 1wh4A4 GLN 36 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.27 1wh4A4 GLN 36 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 1wh4A4 GLN 36 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1wh4A4 GLU 37 H 0.02 0.13 -0.72 -0.55 8.60 7.49 1wh4A4 GLU 37 HA -0.34 0.02 0.24 -0.75 4.29 3.45 1wh4A4 GLU 37 HB2 -0.19 0.16 -0.04 -0.04 2.09 1.97 1wh4A4 GLU 37 HB3 -0.45 -0.09 0.22 -0.04 1.99 1.62 1wh4A4 GLU 37 HG2 -0.26 -0.03 0.07 -0.04 2.34 2.08 1wh4A4 GLU 37 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.22 1wh4A4 GLY 38 H -0.04 0.61 -0.22 -0.55 8.43 8.23 1wh4A4 GLY 38 HA2 -0.13 0.07 0.28 -0.51 4.01 3.73 1wh4A4 GLY 38 HA3 -0.02 0.11 0.33 -0.51 4.01 3.92 1wh4A4 TRP 39 H 0.15 0.57 -0.10 -0.55 7.97 8.03 1wh4A4 TRP 39 HA -0.16 0.04 0.39 -0.75 4.62 4.13 1wh4A4 TRP 39 HB2 -0.25 -0.02 -0.17 -0.04 3.23 2.75 1wh4A4 TRP 39 HB3 -0.12 0.01 -0.08 -0.04 3.23 3.00 1wh4A4 TRP 39 HD1 -0.06 0.38 0.18 -0.04 7.22 7.69 1wh4A4 TRP 39 HE1 -0.03 0.07 0.07 -0.04 10.20 10.27 1wh4A4 TRP 39 HE3 -0.40 -0.01 -0.34 -0.04 7.59 6.80 1wh4A4 TRP 39 HZ2 -0.00 0.03 -0.01 -0.04 7.44 7.42 1wh4A4 TRP 39 HZ3 0.03 -0.01 -0.04 -0.04 7.13 7.07 1wh4A4 TRP 39 HH2 0.05 0.07 -0.04 -0.04 7.19 7.23 1wh4A4 LYS 40 H -1.75 0.17 -0.21 -0.55 8.42 6.08 1wh4A4 LYS 40 HA -0.68 -0.01 0.40 -0.75 4.32 3.28 1wh4A4 LYS 40 HB2 -1.05 0.13 0.17 -0.04 1.87 1.08 1wh4A4 LYS 40 HB3 -0.57 0.02 -0.04 -0.04 1.79 1.16 1wh4A4 LYS 40 HG2 -1.17 -0.04 0.03 -0.04 1.46 0.23 1wh4A4 LYS 40 HG3 -3.20 -0.04 0.04 -0.04 1.46 -1.77 1wh4A4 LYS 40 HD2 -0.43 0.05 0.01 -0.04 1.69 1.27 1wh4A4 LYS 40 HD3 -0.29 -0.03 -0.02 -0.04 1.68 1.30 1wh4A4 LYS 40 HE2 0.14 -0.01 -0.02 -0.04 2.99 3.05 1wh4A4 LYS 40 HE3 -0.27 -0.01 0.01 -0.04 2.99 2.68 1wh4A4 LYS 41 H -0.41 0.50 -0.32 -0.55 8.42 7.63 1wh4A4 LYS 41 HA -0.20 0.00 0.25 -0.75 4.32 3.62 1wh4A4 LYS 41 HB2 -0.19 0.09 0.14 -0.04 1.87 1.86 1wh4A4 LYS 41 HB3 -0.15 0.00 0.02 -0.04 1.79 1.62 1wh4A4 LYS 41 HG2 -0.16 -0.04 0.01 -0.04 1.46 1.24 1wh4A4 LYS 41 HG3 -0.25 -0.06 -0.00 -0.04 1.46 1.11 1wh4A4 LYS 41 HD2 -0.17 0.01 -0.35 -0.04 1.69 1.13 1wh4A4 LYS 41 HD3 -0.14 0.05 -0.01 -0.04 1.68 1.54 1wh4A4 LYS 41 HE2 -0.13 -0.09 0.00 -0.04 2.99 2.74 1wh4A4 LYS 41 HE3 -0.14 0.05 0.04 -0.04 2.99 2.89 1wh4A4 LEU 42 H -0.17 0.61 -0.04 -0.55 8.37 8.22 1wh4A4 LEU 42 HA -0.17 0.05 0.40 -0.75 4.35 3.88 1wh4A4 LEU 42 HB2 -0.11 0.07 0.08 -0.04 1.64 1.65 1wh4A4 LEU 42 HB3 -0.14 0.03 0.13 -0.04 1.64 1.62 1wh4A4 LEU 42 HG -0.07 -0.02 -0.06 -0.04 1.64 1.44 1wh4A4 LEU 42 HD13 -0.30 -0.02 -0.19 -0.04 0.93 0.38 1wh4A4 LEU 42 HD23 -0.25 -0.01 -0.07 -0.04 0.89 0.52 1wh4A4 ALA 43 H -0.21 0.67 -0.12 -0.55 8.40 8.19 1wh4A4 ALA 43 HA -0.21 -0.03 0.33 -0.75 4.34 3.67 1wh4A4 ALA 43 HB3 -0.18 -0.01 0.07 -0.04 1.41 1.25 1wh4A4 VAL 44 H -0.12 0.68 -0.02 -0.55 8.24 8.23 1wh4A4 VAL 44 HA 0.00 0.04 0.43 -0.75 4.13 3.85 1wh4A4 VAL 44 HB -0.07 -0.01 0.12 -0.04 2.12 2.11 1wh4A4 VAL 44 HG13 -0.11 0.02 -0.04 -0.04 0.97 0.80 1wh4A4 VAL 44 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.90 1wh4A4 ALA 45 H -0.13 0.31 -0.47 -0.55 8.40 7.57 1wh4A4 ALA 45 HA -0.07 0.02 0.57 -0.75 4.34 4.10 1wh4A4 ALA 45 HB3 -0.11 0.00 0.10 -0.04 1.41 1.36 1wh4A4 ILE 46 H -0.16 0.41 -0.27 -0.55 8.25 7.68 1wh4A4 ILE 46 HA -0.15 0.02 0.54 -0.75 4.18 3.84 1wh4A4 ILE 46 HB -0.16 0.13 0.21 -0.04 1.89 2.03 1wh4A4 ILE 46 HG12 -1.13 -0.06 -0.05 -0.04 1.49 0.21 1wh4A4 ILE 46 HG13 -0.62 0.12 -0.04 -0.04 1.21 0.64 1wh4A4 ILE 46 HG23 -0.19 -0.04 -0.13 -0.04 0.93 0.52 1wh4A4 ILE 46 HD13 -1.52 -0.05 -0.14 -0.04 0.88 -0.87 1wh4A4 LYS 47 H -0.04 0.30 0.28 -0.55 8.42 8.41 1wh4A4 LYS 47 HA -0.05 -0.02 0.88 -0.75 4.32 4.37 1wh4A4 LYS 47 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 1wh4A4 LYS 47 HB3 -0.01 -0.03 -0.06 -0.04 1.79 1.64 1wh4A4 LYS 47 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.25 1wh4A4 LYS 47 HG3 -0.03 -0.11 -0.22 -0.04 1.46 1.05 1wh4A4 LYS 47 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.50 1wh4A4 LYS 47 HD3 -0.04 0.01 -0.54 -0.04 1.68 1.07 1wh4A4 LYS 47 HE2 -0.02 -0.09 -0.01 -0.04 2.99 2.83 1wh4A4 LYS 47 HE3 -0.03 0.00 0.04 -0.04 2.99 2.96 1wh4A4 LYS 48 H -0.04 0.75 0.26 -0.55 8.42 8.84 1wh4A4 LYS 48 HA 0.02 0.13 0.53 -0.75 4.32 4.25 1wh4A4 LYS 48 HB2 -0.02 -0.17 0.07 -0.04 1.87 1.71 1wh4A4 LYS 48 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1wh4A4 LYS 48 HG2 -0.03 0.05 0.05 -0.04 1.46 1.49 1wh4A4 LYS 48 HG3 -0.07 0.07 -0.03 -0.04 1.46 1.39 1wh4A4 LYS 48 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.53 1wh4A4 LYS 48 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1wh4A4 LYS 48 HE2 -0.05 0.03 0.01 -0.04 2.99 2.93 1wh4A4 LYS 48 HE3 -0.07 0.04 -0.04 -0.04 2.99 2.88 1wh4A4 PRO 49 HA 0.02 0.13 0.36 -0.51 4.44 4.44 1wh4A4 PRO 49 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 1wh4A4 PRO 49 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 1wh4A4 PRO 49 HG2 0.01 0.07 0.13 -0.04 2.03 2.20 1wh4A4 PRO 49 HG3 0.03 0.08 0.13 -0.04 2.03 2.24 1wh4A4 PRO 49 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1wh4A4 PRO 49 HD3 0.04 0.18 0.26 -0.04 3.65 4.09 1wh4A4 SER 50 H 0.00 0.10 -0.14 -0.55 8.46 7.88 1wh4A4 SER 50 HA 0.00 0.07 0.23 -0.75 4.49 4.04 1wh4A4 SER 50 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.78 1wh4A4 SER 50 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 1wh4A4 GLY 51 H -0.00 0.53 -0.70 -0.55 8.43 7.72 1wh4A4 GLY 51 HA2 -0.00 0.07 0.23 -0.51 4.01 3.80 1wh4A4 GLY 51 HA3 -0.00 0.09 0.55 -0.51 4.01 4.14 1wh4A4 ASP 52 H -0.01 0.11 -0.05 -0.55 8.40 7.90 1wh4A4 ASP 52 HA -0.01 0.17 0.76 -0.75 4.63 4.79 1wh4A4 ASP 52 HB2 -0.03 -0.07 -0.05 -0.04 2.71 2.52 1wh4A4 ASP 52 HB3 -0.02 0.06 -0.06 -0.04 2.70 2.64 1wh4A4 ASP 53 H -0.02 0.14 0.06 -0.55 8.40 8.04 1wh4A4 ASP 53 HA -0.04 0.15 0.44 -0.75 4.63 4.43 1wh4A4 ASP 53 HB2 -0.00 -0.07 0.12 -0.04 2.71 2.71 1wh4A4 ASP 53 HB3 -0.00 -0.01 -0.15 -0.04 2.70 2.50 1wh4A4 ARG 54 H -0.13 0.58 0.40 -0.55 8.46 8.75 1wh4A4 ARG 54 HA -0.26 0.03 0.44 -0.75 4.34 3.78 1wh4A4 ARG 54 HB2 -0.24 -0.04 -0.01 -0.04 1.90 1.57 1wh4A4 ARG 54 HB3 -0.56 0.15 0.08 -0.04 1.80 1.43 1wh4A4 ARG 54 HG2 -1.71 -0.04 -0.14 -0.04 1.67 -0.25 1wh4A4 ARG 54 HG3 -0.46 -0.04 0.07 -0.04 1.67 1.20 1wh4A4 ARG 54 HD2 -0.08 0.02 -0.07 -0.04 3.22 3.05 1wh4A4 ARG 54 HD3 -0.12 -0.02 -0.04 -0.04 3.22 3.00 1wh4A4 TYR 55 H -0.09 0.30 -0.18 -0.55 8.29 7.77 1wh4A4 TYR 55 HA -0.22 0.09 0.82 -0.75 4.56 4.49 1wh4A4 TYR 55 HB2 -0.00 0.16 -0.03 -0.04 3.06 3.15 1wh4A4 TYR 55 HB3 0.20 -0.09 -0.03 -0.04 2.98 3.01 1wh4A4 TYR 55 HD2 -0.23 0.12 0.02 -0.04 7.15 7.02 1wh4A4 TYR 55 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 1wh4A4 ASN 56 H 0.18 0.23 -0.08 -0.55 8.53 8.31 1wh4A4 ASN 56 HA 0.12 0.18 0.61 -0.75 4.76 4.92 1wh4A4 ASN 56 HB2 0.21 0.01 0.06 -0.04 2.88 3.12 1wh4A4 ASN 56 HB3 0.13 -0.11 0.13 -0.04 2.79 2.90 1wh4A4 ASN 56 HD21 0.05 0.13 -0.05 -0.04 7.03 7.12 1wh4A4 ASN 56 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1wh4A4 GLN 57 H 0.13 0.23 0.13 -0.55 8.47 8.42 1wh4A4 GLN 57 HA 0.15 0.10 0.14 -0.75 4.36 3.99 1wh4A4 GLN 57 HB2 0.08 0.08 0.14 -0.04 2.15 2.40 1wh4A4 GLN 57 HB3 0.11 0.02 0.11 -0.04 2.02 2.21 1wh4A4 GLN 57 HG2 0.10 -0.01 -0.07 -0.04 2.40 2.38 1wh4A4 GLN 57 HG3 0.08 -0.00 0.06 -0.04 2.39 2.49 1wh4A4 GLN 57 HE21 0.04 0.00 0.03 -0.04 6.97 6.99 1wh4A4 GLN 57 HE22 0.03 0.04 0.01 -0.04 7.69 7.72 1wh4A4 PHE 58 H 0.29 0.10 -0.30 -0.55 8.34 7.88 1wh4A4 PHE 58 HA 0.02 0.08 0.39 -0.75 4.62 4.35 1wh4A4 PHE 58 HB2 0.01 0.00 0.07 -0.04 3.15 3.19 1wh4A4 PHE 58 HB3 -0.02 0.01 0.04 -0.04 3.06 3.05 1wh4A4 PHE 58 HD2 -0.21 -0.00 -0.05 -0.04 7.28 6.98 1wh4A4 PHE 58 HE2 -0.09 0.02 -0.03 -0.04 7.38 7.24 1wh4A4 PHE 58 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22 1wh4A4 HIS 59 H 0.41 0.41 -0.14 -0.55 8.41 8.54 1wh4A4 HIS 59 HA -0.10 0.06 0.42 -0.75 4.63 4.25 1wh4A4 HIS 59 HB2 0.35 0.12 0.05 -0.04 3.26 3.75 1wh4A4 HIS 59 HB3 0.20 0.00 -0.01 -0.04 3.20 3.35 1wh4A4 HIS 59 HD2 0.12 -0.02 0.01 -0.04 6.97 7.03 1wh4A4 HIS 59 HE1 0.12 0.01 0.05 -0.04 7.75 7.89 1wh4A4 ILE 60 H 0.32 0.30 -0.31 -0.55 8.25 8.01 1wh4A4 ILE 60 HA 0.66 0.01 0.36 -0.75 4.18 4.46 1wh4A4 ILE 60 HB 0.19 0.06 0.08 -0.04 1.89 2.19 1wh4A4 ILE 60 HG12 0.28 0.12 -0.27 -0.04 1.49 1.58 1wh4A4 ILE 60 HG13 0.11 0.01 -0.13 -0.04 1.21 1.17 1wh4A4 ILE 60 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.97 1wh4A4 ILE 60 HD13 0.19 -0.00 -0.06 -0.04 0.88 0.97 1wh4A4 ARG 61 H 0.11 0.67 -0.09 -0.55 8.46 8.60 1wh4A4 ARG 61 HA 0.10 0.00 0.42 -0.75 4.34 4.10 1wh4A4 ARG 61 HB2 -0.04 0.12 0.14 -0.04 1.90 2.08 1wh4A4 ARG 61 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.73 1wh4A4 ARG 61 HG2 0.08 -0.01 0.04 -0.04 1.67 1.73 1wh4A4 ARG 61 HG3 0.05 -0.03 -0.01 -0.04 1.67 1.64 1wh4A4 ARG 61 HD2 0.05 -0.01 0.04 -0.04 3.22 3.25 1wh4A4 ARG 61 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 1wh4A4 ARG 62 H -0.13 0.36 -0.30 -0.55 8.46 7.84 1wh4A4 ARG 62 HA -0.16 0.04 0.58 -0.75 4.34 4.04 1wh4A4 ARG 62 HB2 -0.32 0.10 0.22 -0.04 1.90 1.86 1wh4A4 ARG 62 HB3 -0.34 -0.02 0.03 -0.04 1.80 1.43 1wh4A4 ARG 62 HG2 -0.22 -0.02 0.03 -0.04 1.67 1.42 1wh4A4 ARG 62 HG3 -0.30 -0.02 0.03 -0.04 1.67 1.34 1wh4A4 ARG 62 HD2 -0.38 -0.02 -0.01 -0.04 3.22 2.76 1wh4A4 ARG 62 HD3 -0.65 0.06 -0.02 -0.04 3.22 2.56 1wh4A4 PHE 63 H -0.06 0.70 0.05 -0.55 8.34 8.48 1wh4A4 PHE 63 HA -0.21 -0.01 0.40 -0.75 4.62 4.05 1wh4A4 PHE 63 HB2 0.13 0.11 0.16 -0.04 3.15 3.51 1wh4A4 PHE 63 HB3 -0.65 -0.11 0.04 -0.04 3.06 2.31 1wh4A4 PHE 63 HD2 0.01 -0.05 -0.13 -0.04 7.28 7.07 1wh4A4 PHE 63 HE2 -0.23 -0.03 -0.22 -0.04 7.38 6.87 1wh4A4 PHE 63 HZ -0.39 0.04 -0.06 -0.04 7.32 6.86 1wh4A4 GLU 64 H 0.18 0.73 -0.15 -0.55 8.60 8.81 1wh4A4 GLU 64 HA -0.01 -0.05 0.48 -0.75 4.29 3.95 1wh4A4 GLU 64 HB2 0.11 0.18 0.16 -0.04 2.09 2.50 1wh4A4 GLU 64 HB3 0.11 -0.04 0.03 -0.04 1.99 2.04 1wh4A4 GLU 64 HG2 0.51 -0.07 0.03 -0.04 2.34 2.77 1wh4A4 GLU 64 HG3 0.44 0.14 -0.06 -0.04 2.34 2.82 1wh4A4 ALA 65 H -0.03 0.49 -0.30 -0.55 8.40 8.01 1wh4A4 ALA 65 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1wh4A4 ALA 65 HB3 -0.06 0.03 0.13 -0.04 1.41 1.47 1wh4A4 LEU 66 H -0.12 0.38 -0.61 -0.55 8.37 7.48 1wh4A4 LEU 66 HA -0.09 0.02 0.57 -0.75 4.35 4.10 1wh4A4 LEU 66 HB2 -0.22 0.06 0.15 -0.04 1.64 1.59 1wh4A4 LEU 66 HB3 -0.12 -0.01 -0.15 -0.04 1.64 1.31 1wh4A4 LEU 66 HG -0.08 0.11 0.03 -0.04 1.64 1.66 1wh4A4 LEU 66 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1wh4A4 LEU 66 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1wh4A4 LEU 67 H -0.24 0.31 0.12 -0.55 8.37 8.01 1wh4A4 LEU 67 HA -0.13 0.04 0.24 -0.75 4.35 3.75 1wh4A4 LEU 67 HB2 -0.10 -0.01 0.12 -0.04 1.64 1.61 1wh4A4 LEU 67 HB3 -0.36 -0.02 0.19 -0.04 1.64 1.41 1wh4A4 LEU 67 HG -0.04 0.24 0.19 -0.04 1.64 1.98 1wh4A4 LEU 67 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 1wh4A4 LEU 67 HD23 0.15 -0.01 0.05 -0.04 0.89 1.03 1wh4A4 GLN 68 H -0.06 0.47 -0.34 -0.55 8.47 8.00 1wh4A4 GLN 68 HA -0.01 0.03 0.34 -0.75 4.36 3.97 1wh4A4 GLN 68 HB2 -0.03 0.11 0.00 -0.04 2.15 2.20 1wh4A4 GLN 68 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 1wh4A4 GLN 68 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1wh4A4 GLN 68 HG3 0.01 -0.05 -0.14 -0.04 2.39 2.17 1wh4A4 GLN 68 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.95 1wh4A4 GLN 68 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1wh4A4 THR 69 H -0.05 0.33 -0.47 -0.55 8.28 7.54 1wh4A4 THR 69 HA -0.03 0.13 0.64 -0.75 4.39 4.38 1wh4A4 THR 69 HB -0.03 0.02 -0.01 -0.04 4.32 4.26 1wh4A4 THR 69 HG23 -0.05 0.01 0.07 -0.04 1.22 1.22 1wh4A4 GLY 70 H -0.05 0.20 -0.12 -0.55 8.43 7.91 1wh4A4 GLY 70 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 1wh4A4 GLY 70 HA3 -0.04 0.11 0.63 -0.51 4.01 4.20 1wh4A4 LYS 71 H -0.07 0.32 -0.14 -0.55 8.42 7.98 1wh4A4 LYS 71 HA -0.07 -0.00 0.43 -0.75 4.32 3.93 1wh4A4 LYS 71 HB2 -0.08 -0.00 0.08 -0.04 1.87 1.82 1wh4A4 LYS 71 HB3 -0.07 -0.02 -0.05 -0.04 1.79 1.60 1wh4A4 LYS 71 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 1wh4A4 LYS 71 HG3 -0.06 0.07 0.00 -0.04 1.46 1.43 1wh4A4 LYS 71 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1wh4A4 LYS 71 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 1wh4A4 LYS 71 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1wh4A4 LYS 71 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 1wh4A4 SER 72 H -0.08 0.12 0.18 -0.55 8.46 8.14 1wh4A4 SER 72 HA -0.15 0.18 0.34 -0.75 4.49 4.10 1wh4A4 SER 72 HB2 -0.07 -0.02 0.19 -0.04 3.95 4.00 1wh4A4 SER 72 HB3 -0.08 -0.25 0.08 -0.04 3.93 3.64 1wh4A4 PRO 73 HA -0.26 0.11 0.64 -0.51 4.44 4.43 1wh4A4 PRO 73 HB2 -1.54 -0.02 0.01 -0.04 2.28 0.69 1wh4A4 PRO 73 HB3 -1.04 0.21 0.16 -0.04 2.02 1.31 1wh4A4 PRO 73 HG2 -1.09 -0.02 0.11 -0.04 2.03 0.99 1wh4A4 PRO 73 HG3 -1.39 0.09 0.12 -0.04 2.03 0.81 1wh4A4 PRO 73 HD2 -0.31 0.04 0.26 -0.04 3.68 3.63 1wh4A4 PRO 73 HD3 -0.39 0.28 0.20 -0.04 3.65 3.70 1wh4A4 THR 74 H -0.19 0.19 -0.12 -0.55 8.28 7.61 1wh4A4 THR 74 HA -0.02 0.10 0.28 -0.75 4.39 3.99 1wh4A4 THR 74 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 1wh4A4 THR 74 HG23 0.05 0.02 -0.24 -0.04 1.22 1.01 1wh4A4 CYS 75 H -0.05 0.08 -0.26 -0.55 8.50 7.71 1wh4A4 CYS 75 HA 0.05 0.08 0.34 -0.75 4.58 4.29 1wh4A4 CYS 75 HB2 -0.03 -0.01 0.03 -0.04 2.97 2.93 1wh4A4 CYS 75 HB3 -0.04 0.10 0.06 -0.04 2.97 3.05 1wh4A4 GLU 76 H -0.01 0.41 -0.23 -0.55 8.60 8.22 1wh4A4 GLU 76 HA 0.17 0.04 0.39 -0.75 4.29 4.14 1wh4A4 GLU 76 HB2 0.11 0.09 0.13 -0.04 2.09 2.37 1wh4A4 GLU 76 HB3 0.30 0.01 -0.06 -0.04 1.99 2.19 1wh4A4 GLU 76 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.25 1wh4A4 GLU 76 HG3 0.02 0.03 -0.04 -0.04 2.34 2.32 1wh4A4 LEU 77 H -0.05 0.60 -0.17 -0.55 8.37 8.20 1wh4A4 LEU 77 HA -0.03 0.02 0.38 -0.75 4.35 3.97 1wh4A4 LEU 77 HB2 -0.85 0.01 0.07 -0.04 1.64 0.82 1wh4A4 LEU 77 HB3 -0.18 0.05 0.15 -0.04 1.64 1.62 1wh4A4 LEU 77 HG -0.15 -0.01 -0.33 -0.04 1.64 1.11 1wh4A4 LEU 77 HD13 -0.72 -0.01 -0.04 -0.04 0.93 0.12 1wh4A4 LEU 77 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 1wh4A4 LEU 78 H 0.09 0.67 -0.10 -0.55 8.37 8.47 1wh4A4 LEU 78 HA 0.37 -0.00 0.33 -0.75 4.35 4.29 1wh4A4 LEU 78 HB2 0.15 0.12 0.10 -0.04 1.64 1.96 1wh4A4 LEU 78 HB3 0.18 -0.04 -0.08 -0.04 1.64 1.66 1wh4A4 LEU 78 HG 0.11 0.08 0.01 -0.04 1.64 1.80 1wh4A4 LEU 78 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 1wh4A4 LEU 78 HD23 0.31 -0.02 -0.07 -0.04 0.89 1.07 1wh4A4 PHE 79 H 0.29 0.54 -0.30 -0.55 8.34 8.31 1wh4A4 PHE 79 HA 0.08 0.02 0.40 -0.75 4.62 4.37 1wh4A4 PHE 79 HB2 0.06 0.04 0.08 -0.04 3.15 3.29 1wh4A4 PHE 79 HB3 0.08 0.04 0.17 -0.04 3.06 3.31 1wh4A4 PHE 79 HD2 0.05 0.02 -0.07 -0.04 7.28 7.25 1wh4A4 PHE 79 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 1wh4A4 PHE 79 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 1wh4A4 ASP 80 H 0.31 0.75 -0.00 -0.55 8.40 8.91 1wh4A4 ASP 80 HA 0.09 0.02 0.41 -0.75 4.63 4.40 1wh4A4 ASP 80 HB2 0.29 -0.00 0.10 -0.04 2.71 3.05 1wh4A4 ASP 80 HB3 0.33 0.09 0.13 -0.04 2.70 3.22 1wh4A4 TRP 81 H 0.37 0.62 -0.19 -0.55 7.97 8.23 1wh4A4 TRP 81 HA 0.14 0.06 0.47 -0.75 4.62 4.54 1wh4A4 TRP 81 HB2 0.15 0.09 0.05 -0.04 3.23 3.48 1wh4A4 TRP 81 HB3 0.06 0.04 0.08 -0.04 3.23 3.37 1wh4A4 TRP 81 HD1 0.12 0.01 0.02 -0.04 7.22 7.33 1wh4A4 TRP 81 HE1 0.01 0.05 -0.10 -0.04 10.20 10.13 1wh4A4 TRP 81 HE3 0.03 0.01 -0.10 -0.04 7.59 7.49 1wh4A4 TRP 81 HZ2 -0.00 0.02 -0.09 -0.04 7.44 7.33 1wh4A4 TRP 81 HZ3 0.01 -0.03 -0.08 -0.04 7.13 6.99 1wh4A4 TRP 81 HH2 0.00 -0.04 -0.36 -0.04 7.19 6.75 1wh4A4 GLY 82 H 0.05 0.56 -0.27 -0.55 8.43 8.22 1wh4A4 GLY 82 HA2 -0.28 -0.16 0.51 -0.51 4.01 3.57 1wh4A4 GLY 82 HA3 -0.14 0.10 0.32 -0.51 4.01 3.77 1wh4A4 THR 83 H -0.08 0.35 -0.45 -0.55 8.28 7.54 1wh4A4 THR 83 HA -0.06 0.12 0.82 -0.75 4.39 4.51 1wh4A4 THR 83 HB -0.15 -0.03 0.04 -0.04 4.32 4.14 1wh4A4 THR 83 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 1wh4A4 THR 84 H -0.01 0.28 -0.22 -0.55 8.28 7.78 1wh4A4 THR 84 HA 0.02 0.07 0.62 -0.75 4.39 4.35 1wh4A4 THR 84 HB 0.24 0.07 0.23 -0.04 4.32 4.82 1wh4A4 THR 84 HG23 0.21 -0.02 -0.10 -0.04 1.22 1.27 1wh4A4 ASN 85 H -0.23 0.15 -0.36 -0.55 8.53 7.55 1wh4A4 ASN 85 HA -0.41 0.01 0.33 -0.75 4.76 3.95 1wh4A4 ASN 85 HB2 -0.08 0.12 0.34 -0.04 2.88 3.21 1wh4A4 ASN 85 HB3 -0.12 -0.08 0.12 -0.04 2.79 2.67 1wh4A4 ASN 85 HD21 -0.02 0.19 -0.42 -0.04 7.03 6.74 1wh4A4 ASN 85 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 1wh4A4 CYS 86 H -0.67 0.18 0.17 -0.55 8.50 7.64 1wh4A4 CYS 86 HA -0.32 0.17 0.50 -0.75 4.58 4.16 1wh4A4 CYS 86 HB2 -1.51 -0.01 -0.02 -0.04 2.97 1.38 1wh4A4 CYS 86 HB3 -0.28 -0.09 0.14 -0.04 2.97 2.70 1wh4A4 THR 87 H -0.29 0.12 0.19 -0.55 8.28 7.75 1wh4A4 THR 87 HA -0.32 0.15 0.96 -0.75 4.39 4.42 1wh4A4 THR 87 HB -0.06 0.32 0.25 -0.04 4.32 4.78 1wh4A4 THR 87 HG23 -0.17 0.01 -0.19 -0.04 1.22 0.83 1wh4A4 VAL 88 H -0.05 0.83 0.23 -0.55 8.24 8.70 1wh4A4 VAL 88 HA -0.00 0.02 0.39 -0.75 4.13 3.79 1wh4A4 VAL 88 HB 0.02 0.14 0.08 -0.04 2.12 2.32 1wh4A4 VAL 88 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1wh4A4 VAL 88 HG23 0.01 0.01 -0.21 -0.04 0.95 0.71 1wh4A4 GLY 89 H 0.00 0.66 0.10 -0.55 8.43 8.64 1wh4A4 GLY 89 HA2 0.05 0.09 0.50 -0.51 4.01 4.13 1wh4A4 GLY 89 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 1wh4A4 ASP 90 H 0.01 0.07 -0.42 -0.55 8.40 7.51 1wh4A4 ASP 90 HA 0.12 0.09 0.42 -0.75 4.63 4.50 1wh4A4 ASP 90 HB2 -0.01 -0.20 0.19 -0.04 2.71 2.65 1wh4A4 ASP 90 HB3 0.10 0.13 0.12 -0.04 2.70 3.01 1wh4A4 LEU 91 H 0.16 0.42 -0.13 -0.55 8.37 8.27 1wh4A4 LEU 91 HA 0.48 0.03 0.31 -0.75 4.35 4.41 1wh4A4 LEU 91 HB2 0.37 -0.01 0.05 -0.04 1.64 2.00 1wh4A4 LEU 91 HB3 0.16 0.13 0.19 -0.04 1.64 2.08 1wh4A4 LEU 91 HG 0.17 0.04 -0.27 -0.04 1.64 1.54 1wh4A4 LEU 91 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.05 1wh4A4 LEU 91 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 1wh4A4 VAL 92 H 0.11 0.67 -0.04 -0.55 8.24 8.43 1wh4A4 VAL 92 HA 0.09 -0.02 0.43 -0.75 4.13 3.87 1wh4A4 VAL 92 HB 0.07 0.08 0.16 -0.04 2.12 2.39 1wh4A4 VAL 92 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.82 1wh4A4 VAL 92 HG23 0.07 0.02 0.04 -0.04 0.95 1.04 1wh4A4 ASP 93 H 0.09 0.50 -0.29 -0.55 8.40 8.16 1wh4A4 ASP 93 HA 0.06 0.01 0.26 -0.75 4.63 4.21 1wh4A4 ASP 93 HB2 0.08 0.18 0.21 -0.04 2.71 3.14 1wh4A4 ASP 93 HB3 0.06 0.01 -0.02 -0.04 2.70 2.72 1wh4A4 LEU 94 H 0.09 0.54 -0.08 -0.55 8.37 8.37 1wh4A4 LEU 94 HA -0.00 0.05 0.49 -0.75 4.35 4.14 1wh4A4 LEU 94 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1wh4A4 LEU 94 HB3 -0.09 -0.03 -0.03 -0.04 1.64 1.45 1wh4A4 LEU 94 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 1wh4A4 LEU 94 HD13 -0.02 -0.00 -0.15 -0.04 0.93 0.71 1wh4A4 LEU 94 HD23 -0.06 -0.02 -0.13 -0.04 0.89 0.63 1wh4A4 LEU 95 H 0.05 0.60 -0.17 -0.55 8.37 8.30 1wh4A4 LEU 95 HA -0.04 -0.02 0.39 -0.75 4.35 3.93 1wh4A4 LEU 95 HB2 0.06 0.09 0.19 -0.04 1.64 1.94 1wh4A4 LEU 95 HB3 0.01 0.12 0.02 -0.04 1.64 1.76 1wh4A4 LEU 95 HG 0.06 0.13 -0.04 -0.04 1.64 1.75 1wh4A4 LEU 95 HD13 0.09 -0.05 -0.26 -0.04 0.93 0.67 1wh4A4 LEU 95 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1wh4A4 VAL 96 H 0.07 0.74 -0.09 -0.55 8.24 8.40 1wh4A4 VAL 96 HA 0.19 -0.07 0.27 -0.75 4.13 3.77 1wh4A4 VAL 96 HB 0.10 0.15 0.08 -0.04 2.12 2.41 1wh4A4 VAL 96 HG13 0.21 -0.01 -0.05 -0.04 0.97 1.08 1wh4A4 VAL 96 HG23 0.17 0.02 -0.03 -0.04 0.95 1.06 1wh4A4 GLN 97 H 0.02 0.33 -0.45 -0.55 8.47 7.83 1wh4A4 GLN 97 HA 0.03 -0.00 0.30 -0.75 4.36 3.93 1wh4A4 GLN 97 HB2 0.01 -0.07 0.11 -0.04 2.15 2.15 1wh4A4 GLN 97 HB3 0.01 0.13 0.27 -0.04 2.02 2.38 1wh4A4 GLN 97 HG2 -0.04 0.12 0.02 -0.04 2.40 2.46 1wh4A4 GLN 97 HG3 -0.03 -0.05 -0.22 -0.04 2.39 2.05 1wh4A4 GLN 97 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 1wh4A4 GLN 97 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 1wh4A4 ILE 98 H -0.06 0.48 -0.18 -0.55 8.25 7.93 1wh4A4 ILE 98 HA -0.09 0.09 0.53 -0.75 4.18 3.96 1wh4A4 ILE 98 HB -0.12 -0.06 0.12 -0.04 1.89 1.78 1wh4A4 ILE 98 HG12 -0.09 0.21 0.10 -0.04 1.49 1.66 1wh4A4 ILE 98 HG13 -0.14 -0.03 -0.07 -0.04 1.21 0.93 1wh4A4 ILE 98 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 1wh4A4 ILE 98 HD13 -0.11 -0.05 -0.07 -0.04 0.88 0.61 1wh4A4 GLU 99 H -0.17 0.43 -0.68 -0.55 8.60 7.62 1wh4A4 GLU 99 HA -0.74 0.09 0.28 -0.75 4.29 3.17 1wh4A4 GLU 99 HB2 -0.15 0.03 -0.24 -0.04 2.09 1.69 1wh4A4 GLU 99 HB3 -0.26 0.06 0.24 -0.04 1.99 1.98 1wh4A4 GLU 99 HG2 -0.42 -0.10 0.19 -0.04 2.34 1.97 1wh4A4 GLU 99 HG3 0.06 0.03 0.07 -0.04 2.34 2.45 1wh4A4 LEU 100 H -0.35 0.65 -0.18 -0.55 8.37 7.94 1wh4A4 LEU 100 HA -0.33 0.09 0.58 -0.75 4.35 3.94 1wh4A4 LEU 100 HB2 -0.13 0.08 0.09 -0.04 1.64 1.64 1wh4A4 LEU 100 HB3 -0.08 -0.12 0.06 -0.04 1.64 1.45 1wh4A4 LEU 100 HG -0.07 -0.06 -0.02 -0.04 1.64 1.44 1wh4A4 LEU 100 HD13 -0.07 -0.00 -0.05 -0.04 0.93 0.77 1wh4A4 LEU 100 HD23 -0.16 0.03 -0.18 -0.04 0.89 0.54 1wh4A4 PHE 101 H -0.80 0.55 -0.12 -0.55 8.34 7.41 1wh4A4 PHE 101 HA -0.03 0.06 0.27 -0.75 4.62 4.16 1wh4A4 PHE 101 HB2 -0.07 -0.01 0.10 -0.04 3.15 3.13 1wh4A4 PHE 101 HB3 -0.04 0.00 -0.01 -0.04 3.06 2.96 1wh4A4 PHE 101 HD2 -0.03 -0.05 -0.05 -0.04 7.28 7.11 1wh4A4 PHE 101 HE2 -0.02 0.06 0.04 -0.04 7.38 7.42 1wh4A4 PHE 101 HZ -0.02 0.02 0.04 -0.04 7.32 7.32 1wh4A4 ALA 102 H -0.10 0.15 -0.04 -0.55 8.40 7.86 1wh4A4 ALA 102 HA -0.17 0.04 0.17 -0.75 4.34 3.62 1wh4A4 ALA 102 HB3 -0.78 0.03 0.04 -0.04 1.41 0.65 1wh4A4 PRO 103 HA 0.33 0.08 0.53 -0.51 4.44 4.86 1wh4A4 PRO 103 HB2 0.15 0.02 -0.08 -0.04 2.28 2.32 1wh4A4 PRO 103 HB3 0.35 0.03 0.04 -0.04 2.02 2.40 1wh4A4 PRO 103 HG2 0.04 0.21 -0.04 -0.04 2.03 2.19 1wh4A4 PRO 103 HG3 0.12 0.02 -0.11 -0.04 2.03 2.02 1wh4A4 PRO 103 HD2 -0.11 0.02 -0.56 -0.04 3.68 3.00 1wh4A4 PRO 103 HD3 -0.17 0.10 -0.06 -0.04 3.65 3.48 1wh4A4 ALA 104 H 0.06 0.45 -0.12 -0.55 8.40 8.23 1wh4A4 ALA 104 HA 0.09 -0.05 0.45 -0.75 4.34 4.07 1wh4A4 ALA 104 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 1wh4A4 THR 105 H 0.07 0.76 -0.16 -0.55 8.28 8.39 1wh4A4 THR 105 HA 0.05 0.10 -0.05 -0.75 4.39 3.74 1wh4A4 THR 105 HB 0.02 0.14 -0.06 -0.04 4.32 4.38 1wh4A4 THR 105 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 1wh4A4 LEU 106 H 0.10 0.31 -0.37 -0.55 8.37 7.86 1wh4A4 LEU 106 HA 0.10 0.04 0.45 -0.75 4.35 4.18 1wh4A4 LEU 106 HB2 0.28 0.05 0.10 -0.04 1.64 2.03 1wh4A4 LEU 106 HB3 0.21 0.08 0.16 -0.04 1.64 2.05 1wh4A4 LEU 106 HG 0.11 -0.02 -0.21 -0.04 1.64 1.48 1wh4A4 LEU 106 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 1wh4A4 LEU 106 HD23 0.14 -0.03 -0.12 -0.04 0.89 0.84 1wh4A4 LEU 107 H 0.09 0.39 -0.36 -0.55 8.37 7.95 1wh4A4 LEU 107 HA 0.06 -0.03 0.65 -0.75 4.35 4.28 1wh4A4 LEU 107 HB2 0.08 0.16 0.14 -0.04 1.64 1.98 1wh4A4 LEU 107 HB3 0.06 -0.09 -0.04 -0.04 1.64 1.53 1wh4A4 LEU 107 HG 0.10 0.11 -0.03 -0.04 1.64 1.78 1wh4A4 LEU 107 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.85 1wh4A4 LEU 107 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.84 1wh4A4 LEU 108 H 0.06 0.65 -0.03 -0.55 8.37 8.49 1wh4A4 LEU 108 HA 0.04 0.14 0.60 -0.75 4.35 4.38 1wh4A4 LEU 108 HB2 0.05 0.00 -0.08 -0.04 1.64 1.57 1wh4A4 LEU 108 HB3 0.04 -0.26 0.12 -0.04 1.64 1.49 1wh4A4 LEU 108 HG 0.03 0.37 0.04 -0.04 1.64 2.04 1wh4A4 LEU 108 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 1wh4A4 LEU 108 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 1wh4A4 PRO 109 HA 0.03 0.01 0.43 -0.51 4.44 4.39 1wh4A4 PRO 109 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1wh4A4 PRO 109 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1wh4A4 PRO 109 HG2 0.02 -0.02 0.03 -0.04 2.03 2.02 1wh4A4 PRO 109 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1wh4A4 PRO 109 HD2 0.03 0.02 0.18 -0.04 3.68 3.87 1wh4A4 PRO 109 HD3 0.04 0.31 0.02 -0.04 3.65 3.97 1wh4A4 ASP 110 H 0.02 0.07 -0.24 -0.55 8.40 7.70 1wh4A4 ASP 110 HA 0.00 0.09 0.58 -0.75 4.63 4.55 1wh4A4 ASP 110 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1wh4A4 ASP 110 HB3 0.01 0.03 -0.12 -0.04 2.70 2.57 1wh4A4 ALA 111 H 0.02 0.03 -0.25 -0.55 8.40 7.66 1wh4A4 ALA 111 HA 0.01 0.02 0.14 -0.75 4.34 3.76 1wh4A4 ALA 111 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 1wh4A4 VAL 112 H 0.02 0.24 -0.25 -0.55 8.24 7.71 1wh4A4 VAL 112 HA 0.03 0.04 0.40 -0.75 4.13 3.85 1wh4A4 VAL 112 HB 0.06 -0.05 -0.06 -0.04 2.12 2.04 1wh4A4 VAL 112 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1wh4A4 VAL 112 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.74 1wh4A4 PRO 113 HA -0.05 0.16 0.31 -0.51 4.44 4.35 1wh4A4 PRO 113 HB2 -0.08 -0.02 0.20 -0.04 2.28 2.34 1wh4A4 PRO 113 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 1wh4A4 PRO 113 HG2 -0.21 0.00 0.05 -0.04 2.03 1.83 1wh4A4 PRO 113 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1wh4A4 PRO 113 HD2 -0.08 0.02 0.14 -0.04 3.68 3.71 1wh4A4 PRO 113 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 1wh4A4 GLN 114 H -0.08 0.72 -0.46 -0.55 8.47 8.12 1wh4A4 GLN 114 HA -0.10 0.11 0.76 -0.75 4.36 4.37 1wh4A4 GLN 114 HB2 -0.23 -0.01 -0.25 -0.04 2.15 1.63 1wh4A4 GLN 114 HB3 -0.11 0.01 -0.03 -0.04 2.02 1.85 1wh4A4 GLN 114 HG2 -0.09 -0.05 -0.06 -0.04 2.40 2.16 1wh4A4 GLN 114 HG3 -0.06 0.01 -0.09 -0.04 2.39 2.21 1wh4A4 GLN 114 HE21 -0.18 0.00 -0.03 -0.04 6.97 6.72 1wh4A4 GLN 114 HE22 -0.09 -0.02 -0.00 -0.04 7.69 7.53 1wh4A4 THR 115 H -0.05 0.15 -0.06 -0.55 8.28 7.77 1wh4A4 THR 115 HA -0.02 0.07 0.24 -0.75 4.39 3.92 1wh4A4 THR 115 HB -0.02 -0.02 -0.04 -0.04 4.32 4.20 1wh4A4 THR 115 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.15 1wh4A4 VAL 116 H -0.02 0.25 0.17 -0.55 8.24 8.09 1wh4A4 VAL 116 HA -0.01 0.13 0.95 -0.75 4.13 4.44 1wh4A4 VAL 116 HB -0.02 0.08 -0.08 -0.04 2.12 2.06 1wh4A4 VAL 116 HG13 -0.00 0.02 0.13 -0.04 0.97 1.08 1wh4A4 VAL 116 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 1wh4A4 LYS 117 H -0.01 0.21 -0.10 -0.55 8.42 7.97 1wh4A4 LYS 117 HA -0.00 -0.02 0.34 -0.75 4.32 3.88 1wh4A4 LYS 117 HB2 -0.00 0.16 -0.13 -0.04 1.87 1.85 1wh4A4 LYS 117 HB3 -0.00 0.07 0.01 -0.04 1.79 1.83 1wh4A4 LYS 117 HG2 -0.00 -0.10 -0.17 -0.04 1.46 1.15 1wh4A4 LYS 117 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.35 1wh4A4 LYS 117 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.68 1wh4A4 LYS 117 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1wh4A4 LYS 117 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1wh4A4 LYS 117 HE3 -0.00 0.07 0.02 -0.04 2.99 3.04 1wh4A4 SER 118 H -0.00 0.51 -0.14 -0.55 8.46 8.29 1wh4A4 SER 118 HA 0.00 -0.00 0.31 -0.75 4.49 4.04 1wh4A4 SER 118 HB2 -0.00 0.15 0.12 -0.04 3.95 4.18 1wh4A4 SER 118 HB3 0.00 -0.09 0.13 -0.04 3.93 3.93 1wh4A4 LEU 119 H 0.00 -0.02 0.08 -0.55 8.37 7.89 1wh4A4 LEU 119 HA 0.00 -0.01 0.28 -0.75 4.35 3.87 1wh4A4 LEU 119 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 1wh4A4 LEU 119 HB3 0.00 -0.10 -0.02 -0.04 1.64 1.47 1wh4A4 LEU 119 HG 0.00 0.27 0.00 -0.04 1.64 1.88 1wh4A4 LEU 119 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.82 1wh4A4 LEU 119 HD23 0.00 -0.00 -0.27 -0.04 0.89 0.58 1wh4A4 PRO 120 HA 0.00 0.14 0.80 -0.51 4.44 4.87 1wh4A4 PRO 120 HB2 0.00 0.10 0.02 -0.04 2.28 2.36 1wh4A4 PRO 120 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1wh4A4 PRO 120 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1wh4A4 PRO 120 HG3 0.00 0.00 0.08 -0.04 2.03 2.08 1wh4A4 PRO 120 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 1wh4A4 PRO 120 HD3 0.01 0.11 0.10 -0.04 3.65 3.82 1wh4A4 PRO 121 HA 0.00 0.11 0.49 -0.51 4.44 4.53 1wh4A4 PRO 121 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 1wh4A4 PRO 121 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1wh4A4 PRO 121 HG2 0.00 -0.02 -0.09 -0.04 2.03 1.88 1wh4A4 PRO 121 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1wh4A4 PRO 121 HD2 0.00 0.00 0.16 -0.04 3.68 3.81 1wh4A4 PRO 121 HD3 0.00 0.23 0.14 -0.04 3.65 3.98 1wh4A4 SER 122 H 0.00 0.20 0.18 -0.55 8.46 8.30 1wh4A4 SER 122 HA 0.00 0.14 0.77 -0.75 4.49 4.65 1wh4A4 SER 122 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 1wh4A4 SER 122 HB3 0.00 0.08 -0.07 -0.04 3.93 3.90 1wh4A4 GLY 123 H 0.00 0.33 0.22 -0.55 8.43 8.43 1wh4A4 GLY 123 HA2 0.00 0.03 0.41 -0.51 4.01 3.95 1wh4A4 GLY 123 HA3 0.00 0.07 0.36 -0.51 4.01 3.94 1wh4A4 PRO 124 HA 0.00 0.15 0.59 -0.51 4.44 4.67 1wh4A4 PRO 124 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1wh4A4 PRO 124 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1wh4A4 PRO 124 HG2 0.00 0.04 -0.09 -0.04 2.03 1.93 1wh4A4 PRO 124 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 1wh4A4 PRO 124 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 1wh4A4 PRO 124 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 1wh4A4 SER 125 H 0.00 0.42 0.19 -0.55 8.46 8.53 1wh4A4 SER 125 HA 0.00 0.09 0.13 -0.75 4.49 3.95 1wh4A4 SER 125 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 1wh4A4 SER 125 HB3 0.00 0.05 -0.03 -0.04 3.93 3.92 1wh4A4 SER 126 H 0.00 0.13 0.09 -0.55 8.46 8.13 1wh4A4 SER 126 HA 0.00 0.01 0.30 -0.75 4.49 4.04 1wh4A4 SER 126 HB2 0.00 0.13 0.09 -0.04 3.95 4.12 1wh4A4 SER 126 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 1wh4A4 GLY 127 H 0.00 0.40 -0.24 -0.55 8.43 8.05 1wh4A4 GLY 127 HA2 0.00 0.12 0.16 -0.51 4.01 3.79 1wh4A4 GLY 127 HA3 0.00 0.11 0.12 -0.51 4.01 3.73