============================================================================= 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. PHE 19 1.000 4.350 1.927 -4.174 -99.200 -91.000 PHE 30 1.000 3.768 -6.073 8.630 -99.200 -91.000 PHE 38 1.000 5.414 -1.294 1.110 -99.200 -91.000 HIS 42 0.900 6.225 -7.613 -2.221 -99.200 -91.000 TYR 44 0.840 11.415 -7.064 5.133 -99.200 -91.000 HIS 48 0.900 8.721 0.159 0.734 -99.200 -91.000 PHE 52 1.000 10.841 8.067 7.342 -99.200 -91.000 PHE 54 1.000 13.184 4.397 6.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wg2A4 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.66 1wg2A4 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 1wg2A4 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.25 1wg2A4 SER 2 HA -0.00 0.16 0.82 -0.75 4.49 4.71 1wg2A4 SER 2 HB2 0.00 0.02 -0.07 -0.04 3.95 3.86 1wg2A4 SER 2 HB3 0.00 -0.13 0.06 -0.04 3.93 3.81 1wg2A4 SER 3 H -0.00 0.05 0.13 -0.55 8.46 8.10 1wg2A4 SER 3 HA -0.00 0.21 0.88 -0.75 4.49 4.83 1wg2A4 SER 3 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 1wg2A4 SER 3 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.97 1wg2A4 GLY 4 H -0.00 -0.02 0.07 -0.55 8.43 7.94 1wg2A4 GLY 4 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1wg2A4 GLY 4 HA3 -0.00 0.29 0.84 -0.51 4.01 4.62 1wg2A4 SER 5 H 0.00 0.13 0.10 -0.55 8.46 8.14 1wg2A4 SER 5 HA 0.00 0.08 0.56 -0.75 4.49 4.38 1wg2A4 SER 5 HB2 0.00 -0.01 0.12 -0.04 3.95 4.01 1wg2A4 SER 5 HB3 0.00 0.00 0.21 -0.04 3.93 4.10 1wg2A4 SER 6 H -0.00 0.31 0.19 -0.55 8.46 8.41 1wg2A4 SER 6 HA 0.00 0.02 0.56 -0.75 4.49 4.32 1wg2A4 SER 6 HB2 -0.00 0.04 -0.41 -0.04 3.95 3.54 1wg2A4 SER 6 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.90 1wg2A4 GLY 7 H 0.00 0.13 -0.02 -0.55 8.43 8.00 1wg2A4 GLY 7 HA2 -0.00 0.08 0.49 -0.51 4.01 4.08 1wg2A4 GLY 7 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 1wg2A4 PRO 8 HA 0.00 0.09 0.41 -0.51 4.44 4.43 1wg2A4 PRO 8 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 1wg2A4 PRO 8 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1wg2A4 PRO 8 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 1wg2A4 PRO 8 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1wg2A4 PRO 8 HD2 -0.00 0.16 0.09 -0.04 3.68 3.89 1wg2A4 PRO 8 HD3 0.00 0.04 0.10 -0.04 3.65 3.75 1wg2A4 SER 9 H 0.00 -0.03 -0.56 -0.55 8.46 7.32 1wg2A4 SER 9 HA 0.00 0.03 0.57 -0.75 4.49 4.34 1wg2A4 SER 9 HB2 0.00 -0.05 0.05 -0.04 3.95 3.90 1wg2A4 SER 9 HB3 0.00 0.03 0.03 -0.04 3.93 3.94 1wg2A4 ARG 10 H 0.00 0.01 0.17 -0.55 8.46 8.08 1wg2A4 ARG 10 HA -0.00 0.03 0.35 -0.75 4.34 3.97 1wg2A4 ARG 10 HB2 -0.00 -0.05 0.14 -0.04 1.90 1.95 1wg2A4 ARG 10 HB3 -0.00 0.03 0.08 -0.04 1.80 1.87 1wg2A4 ARG 10 HG2 -0.00 0.02 0.11 -0.04 1.67 1.76 1wg2A4 ARG 10 HG3 -0.00 -0.03 0.14 -0.04 1.67 1.73 1wg2A4 ARG 10 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.22 1wg2A4 ARG 10 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.21 1wg2A4 PRO 11 HA 0.00 0.18 0.43 -0.51 4.44 4.53 1wg2A4 PRO 11 HB2 0.00 -0.08 0.14 -0.04 2.28 2.29 1wg2A4 PRO 11 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1wg2A4 PRO 11 HG2 -0.00 -0.04 0.00 -0.04 2.03 1.95 1wg2A4 PRO 11 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1wg2A4 PRO 11 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1wg2A4 PRO 11 HD3 -0.00 0.18 0.17 -0.04 3.65 3.96 1wg2A4 VAL 12 H 0.00 0.13 0.08 -0.55 8.24 7.90 1wg2A4 VAL 12 HA 0.00 0.19 0.49 -0.75 4.13 4.06 1wg2A4 VAL 12 HB 0.01 0.05 0.15 -0.04 2.12 2.29 1wg2A4 VAL 12 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 1wg2A4 VAL 12 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1wg2A4 ARG 13 H -0.00 0.27 -0.98 -0.55 8.46 7.20 1wg2A4 ARG 13 HA -0.00 0.04 0.39 -0.75 4.34 4.02 1wg2A4 ARG 13 HB2 -0.00 0.04 0.04 -0.04 1.90 1.94 1wg2A4 ARG 13 HB3 -0.00 -0.04 -0.07 -0.04 1.80 1.65 1wg2A4 ARG 13 HG2 -0.00 -0.04 -0.07 -0.04 1.67 1.52 1wg2A4 ARG 13 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1wg2A4 ARG 13 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1wg2A4 ARG 13 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1wg2A4 PRO 14 HA -0.01 0.03 0.41 -0.51 4.44 4.36 1wg2A4 PRO 14 HB2 -0.00 -0.10 -0.04 -0.04 2.28 2.09 1wg2A4 PRO 14 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1wg2A4 PRO 14 HG2 -0.00 0.08 0.00 -0.04 2.03 2.07 1wg2A4 PRO 14 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1wg2A4 PRO 14 HD2 -0.00 0.21 0.09 -0.04 3.68 3.94 1wg2A4 PRO 14 HD3 -0.00 0.06 0.10 -0.04 3.65 3.76 1wg2A4 ASN 15 H -0.01 0.12 0.08 -0.55 8.53 8.18 1wg2A4 ASN 15 HA -0.02 0.27 0.74 -0.75 4.76 5.01 1wg2A4 ASN 15 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 1wg2A4 ASN 15 HB3 -0.04 -0.03 0.14 -0.04 2.79 2.83 1wg2A4 ASN 15 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 1wg2A4 ASN 15 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1wg2A4 ASN 16 H -0.01 0.09 -0.34 -0.55 8.53 7.72 1wg2A4 ASN 16 HA -0.01 0.25 0.63 -0.75 4.76 4.87 1wg2A4 ASN 16 HB2 0.00 -0.27 0.10 -0.04 2.88 2.67 1wg2A4 ASN 16 HB3 -0.01 0.24 -0.02 -0.04 2.79 2.97 1wg2A4 ASN 16 HD21 0.00 -0.07 0.11 -0.04 7.03 7.03 1wg2A4 ASN 16 HD22 -0.00 0.07 0.02 -0.04 7.74 7.78 1wg2A4 ARG 17 H -0.01 0.52 0.01 -0.55 8.46 8.42 1wg2A4 ARG 17 HA 0.02 0.01 -0.02 -0.75 4.34 3.59 1wg2A4 ARG 17 HB2 0.00 0.03 -0.48 -0.04 1.90 1.42 1wg2A4 ARG 17 HB3 0.01 0.01 -0.27 -0.04 1.80 1.51 1wg2A4 ARG 17 HG2 0.01 -0.11 0.02 -0.04 1.67 1.55 1wg2A4 ARG 17 HG3 0.00 0.11 -0.24 -0.04 1.67 1.51 1wg2A4 ARG 17 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 1wg2A4 ARG 17 HD3 0.01 0.19 0.02 -0.04 3.22 3.39 1wg2A4 CYS 18 H 0.05 0.08 -0.27 -0.55 8.50 7.81 1wg2A4 CYS 18 HA 0.06 0.26 0.62 -0.75 4.58 4.76 1wg2A4 CYS 18 HB2 0.16 0.24 0.07 -0.04 2.97 3.40 1wg2A4 CYS 18 HB3 0.16 -0.36 0.23 -0.04 2.97 2.97 1wg2A4 PHE 19 H -0.10 0.67 0.43 -0.55 8.34 8.79 1wg2A4 PHE 19 HA -0.08 0.14 0.53 -0.75 4.62 4.46 1wg2A4 PHE 19 HB2 -0.50 0.01 0.18 -0.04 3.15 2.79 1wg2A4 PHE 19 HB3 -0.37 0.02 0.09 -0.04 3.06 2.76 1wg2A4 PHE 19 HD2 0.07 -0.00 0.05 -0.04 7.28 7.36 1wg2A4 PHE 19 HE2 0.05 -0.01 0.03 -0.04 7.38 7.42 1wg2A4 PHE 19 HZ 0.04 0.01 0.02 -0.04 7.32 7.35 1wg2A4 SER 20 H 0.11 -0.33 -0.83 -0.55 8.46 6.86 1wg2A4 SER 20 HA -0.12 0.30 0.89 -0.75 4.49 4.81 1wg2A4 SER 20 HB2 -0.06 -0.24 0.02 -0.04 3.95 3.62 1wg2A4 SER 20 HB3 -1.08 0.04 -0.03 -0.04 3.93 2.81 1wg2A4 CYS 21 H 0.10 -0.25 0.10 -0.55 8.50 7.90 1wg2A4 CYS 21 HA -0.01 0.34 0.89 -0.75 4.58 5.05 1wg2A4 CYS 21 HB2 0.10 0.07 0.10 -0.04 2.97 3.20 1wg2A4 CYS 21 HB3 0.18 0.10 -0.03 -0.04 2.97 3.18 1wg2A4 ASN 22 H 0.03 0.04 0.14 -0.55 8.53 8.19 1wg2A4 ASN 22 HA 0.01 0.20 0.36 -0.75 4.76 4.57 1wg2A4 ASN 22 HB2 -0.01 0.19 -0.38 -0.04 2.88 2.63 1wg2A4 ASN 22 HB3 -0.00 -0.02 0.24 -0.04 2.79 2.96 1wg2A4 ASN 22 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 1wg2A4 ASN 22 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.63 1wg2A4 LYS 23 H 0.08 -0.11 -0.26 -0.55 8.42 7.58 1wg2A4 LYS 23 HA 0.04 0.20 0.57 -0.75 4.32 4.38 1wg2A4 LYS 23 HB2 0.06 0.12 -0.00 -0.04 1.87 2.01 1wg2A4 LYS 23 HB3 0.10 -0.18 0.08 -0.04 1.79 1.74 1wg2A4 LYS 23 HG2 0.06 -0.09 -0.25 -0.04 1.46 1.14 1wg2A4 LYS 23 HG3 0.04 0.13 -0.26 -0.04 1.46 1.33 1wg2A4 LYS 23 HD2 0.04 0.05 -0.04 -0.04 1.69 1.70 1wg2A4 LYS 23 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1wg2A4 LYS 23 HE2 0.04 -0.06 0.01 -0.04 2.99 2.94 1wg2A4 LYS 23 HE3 0.04 0.06 -0.08 -0.04 2.99 2.97 1wg2A4 LYS 24 H 0.02 0.26 0.20 -0.55 8.42 8.35 1wg2A4 LYS 24 HA 0.02 0.28 0.30 -0.75 4.32 4.17 1wg2A4 LYS 24 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 1wg2A4 LYS 24 HB3 0.01 0.08 0.20 -0.04 1.79 2.04 1wg2A4 LYS 24 HG2 0.02 -0.05 0.11 -0.04 1.46 1.50 1wg2A4 LYS 24 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1wg2A4 LYS 24 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1wg2A4 LYS 24 HD3 0.01 0.05 0.07 -0.04 1.68 1.77 1wg2A4 LYS 24 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1wg2A4 LYS 24 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1wg2A4 VAL 25 H 0.02 0.07 -0.49 -0.55 8.24 7.29 1wg2A4 VAL 25 HA 0.04 0.20 0.54 -0.75 4.13 4.15 1wg2A4 VAL 25 HB 0.04 0.01 -0.05 -0.04 2.12 2.09 1wg2A4 VAL 25 HG13 0.09 0.07 -0.42 -0.04 0.97 0.67 1wg2A4 VAL 25 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1wg2A4 GLY 26 H 0.01 0.08 -0.62 -0.55 8.43 7.35 1wg2A4 GLY 26 HA2 -0.00 0.06 0.24 -0.51 4.01 3.80 1wg2A4 GLY 26 HA3 -0.00 0.03 0.27 -0.51 4.01 3.81 1wg2A4 VAL 27 H -0.01 0.15 0.12 -0.55 8.24 7.94 1wg2A4 VAL 27 HA -0.03 0.17 0.75 -0.75 4.13 4.27 1wg2A4 VAL 27 HB -0.03 0.04 0.21 -0.04 2.12 2.30 1wg2A4 VAL 27 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 1wg2A4 VAL 27 HG23 -0.02 -0.00 0.02 -0.04 0.95 0.91 1wg2A4 MET 28 H -0.02 0.54 -0.37 -0.55 8.47 8.07 1wg2A4 MET 28 HA -0.09 0.20 0.83 -0.75 4.52 4.70 1wg2A4 MET 28 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 1wg2A4 MET 28 HB3 -0.05 -0.01 0.17 -0.04 2.03 2.09 1wg2A4 MET 28 HG2 -0.04 0.07 -0.04 -0.04 2.63 2.57 1wg2A4 MET 28 HG3 -0.03 -0.15 -0.48 -0.04 2.56 1.87 1wg2A4 MET 28 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1wg2A4 GLY 29 H -0.06 0.10 -0.13 -0.55 8.43 7.80 1wg2A4 GLY 29 HA2 0.06 0.14 0.80 -0.51 4.01 4.50 1wg2A4 GLY 29 HA3 0.01 -0.01 0.31 -0.51 4.01 3.82 1wg2A4 PHE 30 H 0.27 0.50 0.28 -0.55 8.34 8.84 1wg2A4 PHE 30 HA 0.02 0.22 0.88 -0.75 4.62 5.00 1wg2A4 PHE 30 HB2 0.09 -0.26 0.15 -0.04 3.15 3.09 1wg2A4 PHE 30 HB3 0.04 0.08 0.03 -0.04 3.06 3.17 1wg2A4 PHE 30 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.15 1wg2A4 PHE 30 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1wg2A4 PHE 30 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1wg2A4 LYS 31 H 0.03 0.24 0.08 -0.55 8.42 8.22 1wg2A4 LYS 31 HA 0.06 0.28 0.71 -0.75 4.32 4.61 1wg2A4 LYS 31 HB2 -0.01 -0.01 -0.00 -0.04 1.87 1.80 1wg2A4 LYS 31 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 1wg2A4 LYS 31 HG2 0.01 -0.01 -0.24 -0.04 1.46 1.19 1wg2A4 LYS 31 HG3 -0.00 0.02 -0.11 -0.04 1.46 1.33 1wg2A4 LYS 31 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1wg2A4 LYS 31 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1wg2A4 LYS 31 HE2 -0.05 0.01 -0.25 -0.04 2.99 2.67 1wg2A4 LYS 31 HE3 -0.04 -0.03 -0.16 -0.04 2.99 2.71 1wg2A4 CYS 32 H 0.17 0.55 0.37 -0.55 8.50 9.04 1wg2A4 CYS 32 HA 0.13 0.17 0.64 -0.75 4.58 4.76 1wg2A4 CYS 32 HB2 0.34 0.22 0.08 -0.04 2.97 3.57 1wg2A4 CYS 32 HB3 0.31 -0.11 0.16 -0.04 2.97 3.28 1wg2A4 LYS 33 H 0.02 0.18 0.16 -0.55 8.42 8.23 1wg2A4 LYS 33 HA -0.03 0.14 0.32 -0.75 4.32 3.99 1wg2A4 LYS 33 HB2 -1.05 -0.07 0.05 -0.04 1.87 0.76 1wg2A4 LYS 33 HB3 -0.77 0.06 0.04 -0.04 1.79 1.08 1wg2A4 LYS 33 HG2 -0.08 -0.02 0.13 -0.04 1.46 1.44 1wg2A4 LYS 33 HG3 -0.22 -0.00 0.05 -0.04 1.46 1.25 1wg2A4 LYS 33 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1wg2A4 LYS 33 HD3 -0.11 0.02 0.03 -0.04 1.68 1.57 1wg2A4 LYS 33 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1wg2A4 LYS 33 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1wg2A4 CYS 34 H 0.11 -0.04 -0.42 -0.55 8.50 7.61 1wg2A4 CYS 34 HA 0.25 0.09 0.35 -0.75 4.58 4.51 1wg2A4 CYS 34 HB2 0.11 0.08 -0.02 -0.04 2.97 3.10 1wg2A4 CYS 34 HB3 0.24 -0.10 0.04 -0.04 2.97 3.11 1wg2A4 GLY 35 H 0.05 0.10 -0.22 -0.55 8.43 7.82 1wg2A4 GLY 35 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 1wg2A4 GLY 35 HA3 -0.02 0.22 0.91 -0.51 4.01 4.60 1wg2A4 SER 36 H -0.06 -0.06 0.17 -0.55 8.46 7.96 1wg2A4 SER 36 HA -0.34 0.26 0.96 -0.75 4.49 4.61 1wg2A4 SER 36 HB2 -0.52 -0.04 -0.02 -0.04 3.95 3.33 1wg2A4 SER 36 HB3 -0.94 0.04 0.07 -0.04 3.93 3.06 1wg2A4 THR 37 H -0.42 0.19 0.18 -0.55 8.28 7.69 1wg2A4 THR 37 HA -0.19 0.15 0.80 -0.75 4.39 4.40 1wg2A4 THR 37 HB -0.13 0.16 0.17 -0.04 4.32 4.48 1wg2A4 THR 37 HG23 -0.03 -0.07 0.01 -0.04 1.22 1.10 1wg2A4 PHE 38 H 0.10 0.26 0.20 -0.55 8.34 8.35 1wg2A4 PHE 38 HA 0.14 -0.06 0.89 -0.75 4.62 4.84 1wg2A4 PHE 38 HB2 0.11 0.02 -0.15 -0.04 3.15 3.09 1wg2A4 PHE 38 HB3 0.16 -0.28 -0.34 -0.04 3.06 2.55 1wg2A4 PHE 38 HD2 0.11 0.03 -0.03 -0.04 7.28 7.35 1wg2A4 PHE 38 HE2 -0.11 -0.05 -0.09 -0.04 7.38 7.09 1wg2A4 PHE 38 HZ -1.71 -0.03 -0.16 -0.04 7.32 5.38 1wg2A4 CYS 39 H 0.29 0.09 0.07 -0.55 8.50 8.41 1wg2A4 CYS 39 HA 0.16 0.32 0.78 -0.75 4.58 5.09 1wg2A4 CYS 39 HB2 0.08 0.15 0.15 -0.04 2.97 3.31 1wg2A4 CYS 39 HB3 0.12 0.02 0.05 -0.04 2.97 3.12 1wg2A4 GLY 40 H 0.26 0.15 -0.59 -0.55 8.43 7.70 1wg2A4 GLY 40 HA2 -0.48 0.09 0.35 -0.51 4.01 3.45 1wg2A4 GLY 40 HA3 -0.04 0.26 0.50 -0.51 4.01 4.21 1wg2A4 SER 41 H -0.08 0.58 -0.54 -0.55 8.46 7.88 1wg2A4 SER 41 HA -0.03 0.14 0.43 -0.75 4.49 4.28 1wg2A4 SER 41 HB2 -0.41 -0.06 0.04 -0.04 3.95 3.48 1wg2A4 SER 41 HB3 -0.35 0.05 0.03 -0.04 3.93 3.62 1wg2A4 HIS 42 H -0.01 -0.11 -0.47 -0.55 8.41 7.27 1wg2A4 HIS 42 HA 0.09 0.33 0.85 -0.75 4.63 5.14 1wg2A4 HIS 42 HB2 0.37 -0.24 0.04 -0.04 3.26 3.39 1wg2A4 HIS 42 HB3 0.22 0.29 0.10 -0.04 3.20 3.76 1wg2A4 HIS 42 HD2 0.07 0.17 -0.10 -0.04 6.97 7.06 1wg2A4 HIS 42 HE1 0.07 0.03 -0.09 -0.04 7.75 7.72 1wg2A4 ARG 43 H -0.13 0.38 -0.51 -0.55 8.46 7.65 1wg2A4 ARG 43 HA -0.27 0.12 0.40 -0.75 4.34 3.84 1wg2A4 ARG 43 HB2 -0.25 0.04 0.05 -0.04 1.90 1.70 1wg2A4 ARG 43 HB3 -0.33 -0.25 0.10 -0.04 1.80 1.27 1wg2A4 ARG 43 HG2 -0.95 0.16 0.04 -0.04 1.67 0.87 1wg2A4 ARG 43 HG3 -0.94 -0.02 -0.28 -0.04 1.67 0.38 1wg2A4 ARG 43 HD2 -1.84 -0.04 0.01 -0.04 3.22 1.30 1wg2A4 ARG 43 HD3 -1.03 0.02 0.11 -0.04 3.22 2.28 1wg2A4 TYR 44 H -0.05 0.03 -0.40 -0.55 8.29 7.32 1wg2A4 TYR 44 HA -0.18 0.15 0.47 -0.75 4.56 4.25 1wg2A4 TYR 44 HB2 -0.13 -0.03 -0.03 -0.04 3.06 2.84 1wg2A4 TYR 44 HB3 -0.15 -0.02 0.06 -0.04 2.98 2.83 1wg2A4 TYR 44 HD2 -0.12 0.00 -0.04 -0.04 7.15 6.95 1wg2A4 TYR 44 HE2 -0.13 0.03 0.01 -0.04 6.85 6.72 1wg2A4 PRO 45 HA -0.97 0.16 0.44 -0.51 4.44 3.56 1wg2A4 PRO 45 HB2 -0.05 0.09 0.05 -0.04 2.28 2.33 1wg2A4 PRO 45 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.09 1wg2A4 PRO 45 HG2 -0.15 0.02 0.11 -0.04 2.03 1.97 1wg2A4 PRO 45 HG3 -0.40 0.05 0.11 -0.04 2.03 1.75 1wg2A4 PRO 45 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 1wg2A4 PRO 45 HD3 -0.17 0.21 0.23 -0.04 3.65 3.87 1wg2A4 GLU 46 H -0.10 0.10 -0.12 -0.55 8.60 7.92 1wg2A4 GLU 46 HA -0.07 0.14 0.47 -0.75 4.29 4.09 1wg2A4 GLU 46 HB2 -0.05 0.04 0.06 -0.04 2.09 2.10 1wg2A4 GLU 46 HB3 -0.06 0.00 0.08 -0.04 1.99 1.97 1wg2A4 GLU 46 HG2 -0.06 -0.14 -0.01 -0.04 2.34 2.10 1wg2A4 GLU 46 HG3 -0.09 0.07 -0.21 -0.04 2.34 2.07 1wg2A4 LYS 47 H -0.09 0.09 -0.68 -0.55 8.42 7.19 1wg2A4 LYS 47 HA 0.02 0.17 0.70 -0.75 4.32 4.45 1wg2A4 LYS 47 HB2 0.11 0.04 -0.00 -0.04 1.87 1.98 1wg2A4 LYS 47 HB3 0.15 -0.02 0.18 -0.04 1.79 2.07 1wg2A4 LYS 47 HG2 -0.04 -0.15 -0.16 -0.04 1.46 1.07 1wg2A4 LYS 47 HG3 0.04 0.06 0.03 -0.04 1.46 1.55 1wg2A4 LYS 47 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1wg2A4 LYS 47 HD3 0.01 0.08 -0.05 -0.04 1.68 1.69 1wg2A4 LYS 47 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.86 1wg2A4 LYS 47 HE3 -0.09 -0.04 -0.16 -0.04 2.99 2.65 1wg2A4 HIS 48 H -0.11 0.36 -0.61 -0.55 8.41 7.51 1wg2A4 HIS 48 HA 0.19 0.02 0.39 -0.75 4.63 4.48 1wg2A4 HIS 48 HB2 0.65 0.00 0.02 -0.04 3.26 3.90 1wg2A4 HIS 48 HB3 0.15 0.18 -0.29 -0.04 3.20 3.20 1wg2A4 HIS 48 HD2 0.23 0.09 -0.77 -0.04 6.97 6.47 1wg2A4 HIS 48 HE1 -0.30 0.04 -0.39 -0.04 7.75 7.06 1wg2A4 GLU 49 H 0.34 0.16 0.07 -0.55 8.60 8.62 1wg2A4 GLU 49 HA 0.13 0.04 0.35 -0.75 4.29 4.06 1wg2A4 GLU 49 HB2 0.30 -0.00 0.20 -0.04 2.09 2.55 1wg2A4 GLU 49 HB3 0.16 0.01 0.06 -0.04 1.99 2.18 1wg2A4 GLU 49 HG2 0.14 0.01 0.05 -0.04 2.34 2.50 1wg2A4 GLU 49 HG3 0.12 0.02 0.06 -0.04 2.34 2.49 1wg2A4 CYS 50 H 0.06 0.31 0.45 -0.55 8.50 8.78 1wg2A4 CYS 50 HA 0.27 0.06 0.84 -0.75 4.58 4.99 1wg2A4 CYS 50 HB2 -0.19 0.21 0.23 -0.04 2.97 3.18 1wg2A4 CYS 50 HB3 0.15 -0.01 0.29 -0.04 2.97 3.36 1wg2A4 SER 51 H 0.12 0.24 0.09 -0.55 8.46 8.37 1wg2A4 SER 51 HA 0.05 0.19 0.66 -0.75 4.49 4.64 1wg2A4 SER 51 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1wg2A4 SER 51 HB3 0.05 0.01 0.02 -0.04 3.93 3.97 1wg2A4 PHE 52 H 0.13 0.09 -0.68 -0.55 8.34 7.33 1wg2A4 PHE 52 HA -0.22 0.20 0.67 -0.75 4.62 4.52 1wg2A4 PHE 52 HB2 -0.26 -0.06 -0.05 -0.04 3.15 2.74 1wg2A4 PHE 52 HB3 -1.25 -0.03 -0.04 -0.04 3.06 1.70 1wg2A4 PHE 52 HD2 -0.90 -0.04 -0.39 -0.04 7.28 5.91 1wg2A4 PHE 52 HE2 -0.12 0.12 -0.16 -0.04 7.38 7.18 1wg2A4 PHE 52 HZ -0.05 0.04 -0.06 -0.04 7.32 7.21 1wg2A4 ASP 53 H -1.12 0.19 0.02 -0.55 8.40 6.94 1wg2A4 ASP 53 HA -0.09 0.20 0.79 -0.75 4.63 4.78 1wg2A4 ASP 53 HB2 -0.12 0.05 0.01 -0.04 2.71 2.61 1wg2A4 ASP 53 HB3 -0.23 0.06 -0.00 -0.04 2.70 2.48 1wg2A4 PHE 54 H 0.04 0.29 -0.25 -0.55 8.34 7.86 1wg2A4 PHE 54 HA 0.38 0.07 0.34 -0.75 4.62 4.65 1wg2A4 PHE 54 HB2 0.11 0.00 0.05 -0.04 3.15 3.27 1wg2A4 PHE 54 HB3 0.09 0.02 0.02 -0.04 3.06 3.15 1wg2A4 PHE 54 HD2 -0.00 0.06 0.01 -0.04 7.28 7.31 1wg2A4 PHE 54 HE2 -0.26 0.01 0.03 -0.04 7.38 7.11 1wg2A4 PHE 54 HZ -0.10 -0.07 0.03 -0.04 7.32 7.14 1wg2A4 LYS 55 H 0.21 0.09 -0.18 -0.55 8.42 7.99 1wg2A4 LYS 55 HA 0.11 0.16 0.85 -0.75 4.32 4.68 1wg2A4 LYS 55 HB2 0.06 0.03 -0.07 -0.04 1.87 1.85 1wg2A4 LYS 55 HB3 0.10 -0.00 -0.03 -0.04 1.79 1.82 1wg2A4 LYS 55 HG2 0.12 -0.06 0.13 -0.04 1.46 1.61 1wg2A4 LYS 55 HG3 0.06 0.00 0.03 -0.04 1.46 1.52 1wg2A4 LYS 55 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 1wg2A4 LYS 55 HD3 0.09 -0.02 0.00 -0.04 1.68 1.71 1wg2A4 LYS 55 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 1wg2A4 LYS 55 HE3 0.09 0.01 0.04 -0.04 2.99 3.09 1wg2A4 GLU 56 H 0.05 0.20 0.04 -0.55 8.60 8.34 1wg2A4 GLU 56 HA 0.00 0.14 0.47 -0.75 4.29 4.15 1wg2A4 GLU 56 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 1wg2A4 GLU 56 HB3 0.02 -0.04 0.18 -0.04 1.99 2.11 1wg2A4 GLU 56 HG2 0.00 0.00 -0.04 -0.04 2.34 2.27 1wg2A4 GLU 56 HG3 0.00 -0.15 -0.25 -0.04 2.34 1.91 1wg2A4 VAL 57 H 0.01 0.37 0.12 -0.55 8.24 8.19 1wg2A4 VAL 57 HA 0.01 0.05 0.69 -0.75 4.13 4.13 1wg2A4 VAL 57 HB 0.01 0.04 0.20 -0.04 2.12 2.33 1wg2A4 VAL 57 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1wg2A4 VAL 57 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.78 1wg2A4 GLY 58 H 0.01 0.13 0.10 -0.55 8.43 8.12 1wg2A4 GLY 58 HA2 0.00 -0.04 0.26 -0.51 4.01 3.73 1wg2A4 GLY 58 HA3 -0.00 0.28 0.92 -0.51 4.01 4.70 1wg2A4 SER 59 H 0.00 -0.02 0.14 -0.55 8.46 8.04 1wg2A4 SER 59 HA -0.00 0.18 0.63 -0.75 4.49 4.54 1wg2A4 SER 59 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 1wg2A4 SER 59 HB3 0.00 -0.08 0.15 -0.04 3.93 3.96 1wg2A4 GLY 60 H 0.00 -0.09 0.04 -0.55 8.43 7.83 1wg2A4 GLY 60 HA2 0.00 0.10 0.39 -0.51 4.01 3.99 1wg2A4 GLY 60 HA3 0.00 0.00 0.28 -0.51 4.01 3.79 1wg2A4 PRO 61 HA -0.00 0.10 0.41 -0.51 4.44 4.44 1wg2A4 PRO 61 HB2 -0.00 0.01 0.07 -0.04 2.28 2.31 1wg2A4 PRO 61 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1wg2A4 PRO 61 HG2 0.00 0.01 0.15 -0.04 2.03 2.15 1wg2A4 PRO 61 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1wg2A4 PRO 61 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 1wg2A4 PRO 61 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 1wg2A4 SER 62 H -0.00 0.34 0.19 -0.55 8.46 8.44 1wg2A4 SER 62 HA -0.00 0.11 0.86 -0.75 4.49 4.70 1wg2A4 SER 62 HB2 -0.00 0.10 0.03 -0.04 3.95 4.04 1wg2A4 SER 62 HB3 -0.00 -0.02 -0.10 -0.04 3.93 3.77 1wg2A4 SER 63 H -0.00 0.17 0.03 -0.55 8.46 8.11 1wg2A4 SER 63 HA -0.00 0.12 0.60 -0.75 4.49 4.45 1wg2A4 SER 63 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 1wg2A4 SER 63 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.09 1wg2A4 GLY 64 H -0.00 0.42 0.07 -0.55 8.43 8.37 1wg2A4 GLY 64 HA2 -0.00 0.05 0.17 -0.51 4.01 3.72 1wg2A4 GLY 64 HA3 -0.00 0.18 0.55 -0.51 4.01 4.23