============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 14 0.840 -3.130 -16.023 2.860 -99.200 -91.000 TRP 16 1.040 -1.152 -10.730 -4.622 -99.200 -91.000 TRP6 16 1.020 -0.028 -8.760 -5.247 -99.200 -91.000 PHE 27 1.000 -4.079 0.364 -3.333 -99.200 -91.000 PHE 28 1.000 -5.712 -5.638 -8.200 -99.200 -91.000 HIS 31 0.900 -2.205 -6.084 3.367 -99.200 -91.000 TYR 38 0.840 -2.189 2.507 -7.114 -99.200 -91.000 PHE 45 1.000 3.796 -7.175 -11.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmvA4 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1wmvA4 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 1wmvA4 SER 2 H 0.00 0.10 0.02 -0.55 8.46 8.03 1wmvA4 SER 2 HA 0.00 0.11 0.52 -0.75 4.49 4.37 1wmvA4 SER 2 HB2 0.00 -0.01 0.23 -0.04 3.95 4.13 1wmvA4 SER 2 HB3 0.00 0.01 0.09 -0.04 3.93 3.98 1wmvA4 ALA 3 H 0.00 0.58 0.15 -0.55 8.40 8.59 1wmvA4 ALA 3 HA 0.00 0.05 0.76 -0.75 4.34 4.40 1wmvA4 ALA 3 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 1wmvA4 LYS 4 H 0.00 0.15 0.08 -0.55 8.42 8.09 1wmvA4 LYS 4 HA 0.00 0.12 0.40 -0.75 4.32 4.09 1wmvA4 LYS 4 HB2 0.00 0.01 -0.01 -0.04 1.87 1.82 1wmvA4 LYS 4 HB3 0.00 0.04 0.09 -0.04 1.79 1.88 1wmvA4 LYS 4 HG2 0.00 -0.07 0.18 -0.04 1.46 1.53 1wmvA4 LYS 4 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1wmvA4 LYS 4 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 1wmvA4 LYS 4 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1wmvA4 LYS 4 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 1wmvA4 LYS 4 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1wmvA4 ARG 5 H 0.00 0.02 -0.15 -0.55 8.46 7.78 1wmvA4 ARG 5 HA 0.00 0.23 0.22 -0.75 4.34 4.04 1wmvA4 ARG 5 HB2 0.01 0.21 -0.46 -0.04 1.90 1.61 1wmvA4 ARG 5 HB3 0.01 -0.06 0.15 -0.04 1.80 1.86 1wmvA4 ARG 5 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1wmvA4 ARG 5 HG3 0.01 -0.06 -0.09 -0.04 1.67 1.48 1wmvA4 ARG 5 HD2 0.01 0.13 -0.08 -0.04 3.22 3.23 1wmvA4 ARG 5 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 1wmvA4 LYS 6 H 0.00 0.02 -0.25 -0.55 8.42 7.65 1wmvA4 LYS 6 HA -0.00 0.20 0.61 -0.75 4.32 4.37 1wmvA4 LYS 6 HB2 -0.00 -0.05 0.22 -0.04 1.87 2.00 1wmvA4 LYS 6 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 1wmvA4 LYS 6 HG2 0.00 -0.03 -0.26 -0.04 1.46 1.13 1wmvA4 LYS 6 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1wmvA4 LYS 6 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1wmvA4 LYS 6 HD3 -0.00 0.09 -0.03 -0.04 1.68 1.69 1wmvA4 LYS 6 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1wmvA4 LYS 6 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 1wmvA4 ARG 7 H -0.01 0.55 0.02 -0.55 8.46 8.47 1wmvA4 ARG 7 HA -0.01 0.11 0.38 -0.75 4.34 4.07 1wmvA4 ARG 7 HB2 -0.01 0.24 0.27 -0.04 1.90 2.36 1wmvA4 ARG 7 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.77 1wmvA4 ARG 7 HG2 -0.02 -0.03 -0.10 -0.04 1.67 1.48 1wmvA4 ARG 7 HG3 -0.02 -0.01 -0.07 -0.04 1.67 1.53 1wmvA4 ARG 7 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.13 1wmvA4 ARG 7 HD3 -0.03 0.16 0.15 -0.04 3.22 3.46 1wmvA4 VAL 8 H -0.00 0.64 -0.64 -0.55 8.24 7.70 1wmvA4 VAL 8 HA 0.01 -0.01 0.52 -0.75 4.13 3.89 1wmvA4 VAL 8 HB 0.00 -0.04 0.05 -0.04 2.12 2.10 1wmvA4 VAL 8 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1wmvA4 VAL 8 HG23 0.00 0.06 0.07 -0.04 0.95 1.03 1wmvA4 ALA 9 H 0.00 -0.10 0.27 -0.55 8.40 8.03 1wmvA4 ALA 9 HA 0.00 0.17 0.57 -0.75 4.34 4.33 1wmvA4 ALA 9 HB3 0.00 0.01 -0.09 -0.04 1.41 1.30 1wmvA4 GLY 10 H 0.00 -0.14 0.22 -0.55 8.43 7.97 1wmvA4 GLY 10 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 1wmvA4 GLY 10 HA3 -0.00 0.14 0.53 -0.51 4.01 4.16 1wmvA4 ASP 11 H -0.03 -0.09 0.02 -0.55 8.40 7.75 1wmvA4 ASP 11 HA -0.06 0.25 0.79 -0.75 4.63 4.85 1wmvA4 ASP 11 HB2 -0.05 0.00 -0.15 -0.04 2.71 2.47 1wmvA4 ASP 11 HB3 -0.13 -0.03 -0.01 -0.04 2.70 2.49 1wmvA4 LEU 12 H -0.07 -0.09 0.10 -0.55 8.37 7.77 1wmvA4 LEU 12 HA -0.23 0.14 0.49 -0.75 4.35 4.00 1wmvA4 LEU 12 HB2 0.02 0.15 -0.06 -0.04 1.64 1.71 1wmvA4 LEU 12 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 1wmvA4 LEU 12 HG -0.24 -0.14 -0.07 -0.04 1.64 1.15 1wmvA4 LEU 12 HD13 0.10 0.02 -0.28 -0.04 0.93 0.73 1wmvA4 LEU 12 HD23 -1.11 0.01 -0.11 -0.04 0.89 -0.37 1wmvA4 PRO 13 HA 0.10 0.13 0.48 -0.51 4.44 4.65 1wmvA4 PRO 13 HB2 0.51 -0.15 -0.00 -0.04 2.28 2.59 1wmvA4 PRO 13 HB3 0.20 0.04 0.15 -0.04 2.02 2.37 1wmvA4 PRO 13 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 1wmvA4 PRO 13 HG3 0.01 0.12 0.07 -0.04 2.03 2.18 1wmvA4 PRO 13 HD2 -0.26 0.04 0.15 -0.04 3.68 3.57 1wmvA4 PRO 13 HD3 -0.23 0.22 0.18 -0.04 3.65 3.78 1wmvA4 TYR 14 H 0.25 0.12 0.15 -0.55 8.29 8.27 1wmvA4 TYR 14 HA 0.05 0.17 0.32 -0.75 4.56 4.35 1wmvA4 TYR 14 HB2 0.03 0.05 0.10 -0.04 3.06 3.20 1wmvA4 TYR 14 HB3 0.04 -0.06 0.17 -0.04 2.98 3.09 1wmvA4 TYR 14 HD2 0.01 -0.04 -0.02 -0.04 7.15 7.06 1wmvA4 TYR 14 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 1wmvA4 GLY 15 H 0.13 0.01 -0.09 -0.55 8.43 7.93 1wmvA4 GLY 15 HA2 -0.51 0.11 0.39 -0.51 4.01 3.49 1wmvA4 GLY 15 HA3 -0.24 -0.06 0.30 -0.51 4.01 3.50 1wmvA4 TRP 16 H 0.20 0.08 -0.56 -0.55 7.97 7.14 1wmvA4 TRP 16 HA -0.04 0.14 0.47 -0.75 4.62 4.42 1wmvA4 TRP 16 HB2 -0.08 0.06 -0.02 -0.04 3.23 3.16 1wmvA4 TRP 16 HB3 -0.05 0.04 -0.09 -0.04 3.23 3.09 1wmvA4 TRP 16 HD1 -0.04 -0.10 -0.05 -0.04 7.22 6.98 1wmvA4 TRP 16 HE1 -0.04 0.03 -0.04 -0.04 10.20 10.11 1wmvA4 TRP 16 HE3 0.04 -0.01 -0.40 -0.04 7.59 7.17 1wmvA4 TRP 16 HZ2 -0.13 0.05 -0.03 -0.04 7.44 7.29 1wmvA4 TRP 16 HZ3 -0.01 0.26 -0.18 -0.04 7.13 7.15 1wmvA4 TRP 16 HH2 -0.21 0.02 -0.07 -0.04 7.19 6.89 1wmvA4 GLU 17 H 0.21 0.51 0.36 -0.55 8.60 9.13 1wmvA4 GLU 17 HA 0.09 0.20 0.91 -0.75 4.29 4.74 1wmvA4 GLU 17 HB2 0.32 0.09 0.10 -0.04 2.09 2.56 1wmvA4 GLU 17 HB3 0.11 -0.03 -0.09 -0.04 1.99 1.93 1wmvA4 GLU 17 HG2 0.01 0.10 0.01 -0.04 2.34 2.41 1wmvA4 GLU 17 HG3 -0.05 -0.01 -0.02 -0.04 2.34 2.22 1wmvA4 GLN 18 H 0.04 0.20 0.14 -0.55 8.47 8.31 1wmvA4 GLN 18 HA 0.08 0.25 1.07 -0.75 4.36 5.00 1wmvA4 GLN 18 HB2 0.16 -0.06 0.04 -0.04 2.15 2.25 1wmvA4 GLN 18 HB3 0.04 0.06 0.25 -0.04 2.02 2.33 1wmvA4 GLN 18 HG2 -0.01 -0.03 0.00 -0.04 2.40 2.33 1wmvA4 GLN 18 HG3 -0.03 0.08 -0.09 -0.04 2.39 2.31 1wmvA4 GLN 18 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1wmvA4 GLN 18 HE22 0.07 -0.01 -0.05 -0.04 7.69 7.66 1wmvA4 GLU 19 H -0.52 0.61 0.32 -0.55 8.60 8.46 1wmvA4 GLU 19 HA -0.23 0.18 0.90 -0.75 4.29 4.39 1wmvA4 GLU 19 HB2 -1.52 -0.00 -0.13 -0.04 2.09 0.41 1wmvA4 GLU 19 HB3 -0.24 0.01 0.05 -0.04 1.99 1.77 1wmvA4 GLU 19 HG2 -0.19 -0.16 -0.45 -0.04 2.34 1.50 1wmvA4 GLU 19 HG3 -0.25 -0.00 -0.13 -0.04 2.34 1.91 1wmvA4 THR 20 H -0.12 0.17 0.15 -0.55 8.28 7.94 1wmvA4 THR 20 HA -0.03 0.22 0.96 -0.75 4.39 4.79 1wmvA4 THR 20 HB 0.02 0.02 0.01 -0.04 4.32 4.33 1wmvA4 THR 20 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.03 1wmvA4 ASP 21 H 0.25 0.74 0.20 -0.55 8.40 9.04 1wmvA4 ASP 21 HA 0.25 0.15 0.52 -0.75 4.63 4.80 1wmvA4 ASP 21 HB2 0.14 0.02 0.12 -0.04 2.71 2.96 1wmvA4 ASP 21 HB3 0.29 0.24 0.11 -0.04 2.70 3.30 1wmvA4 GLU 22 H 0.07 0.12 0.15 -0.55 8.60 8.39 1wmvA4 GLU 22 HA 0.05 0.15 0.31 -0.75 4.29 4.04 1wmvA4 GLU 22 HB2 0.02 0.01 -0.00 -0.04 2.09 2.08 1wmvA4 GLU 22 HB3 0.03 0.06 0.09 -0.04 1.99 2.12 1wmvA4 GLU 22 HG2 0.03 -0.13 0.19 -0.04 2.34 2.39 1wmvA4 GLU 22 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 1wmvA4 ASN 23 H 0.06 -0.06 -0.16 -0.55 8.53 7.83 1wmvA4 ASN 23 HA 0.03 0.14 0.47 -0.75 4.76 4.64 1wmvA4 ASN 23 HB2 0.05 -0.16 0.10 -0.04 2.88 2.82 1wmvA4 ASN 23 HB3 0.03 0.08 -0.01 -0.04 2.79 2.84 1wmvA4 ASN 23 HD21 0.03 -0.10 0.07 -0.04 7.03 6.98 1wmvA4 ASN 23 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 1wmvA4 GLY 24 H 0.08 -0.22 -0.11 -0.55 8.43 7.62 1wmvA4 GLY 24 HA2 0.05 0.12 0.18 -0.51 4.01 3.85 1wmvA4 GLY 24 HA3 0.03 0.20 0.71 -0.51 4.01 4.45 1wmvA4 GLN 25 H 0.10 -0.24 0.13 -0.55 8.47 7.91 1wmvA4 GLN 25 HA 0.05 0.19 0.81 -0.75 4.36 4.66 1wmvA4 GLN 25 HB2 0.23 -0.03 0.06 -0.04 2.15 2.37 1wmvA4 GLN 25 HB3 0.12 0.11 0.13 -0.04 2.02 2.33 1wmvA4 GLN 25 HG2 0.06 0.09 -0.01 -0.04 2.40 2.50 1wmvA4 GLN 25 HG3 0.08 -0.18 0.03 -0.04 2.39 2.27 1wmvA4 GLN 25 HE21 0.10 -0.21 0.06 -0.04 6.97 6.88 1wmvA4 GLN 25 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 1wmvA4 VAL 26 H 0.00 0.12 0.21 -0.55 8.24 8.03 1wmvA4 VAL 26 HA -0.11 0.25 0.84 -0.75 4.13 4.35 1wmvA4 VAL 26 HB -0.06 0.00 0.10 -0.04 2.12 2.13 1wmvA4 VAL 26 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.63 1wmvA4 VAL 26 HG23 -0.18 0.08 0.02 -0.04 0.95 0.83 1wmvA4 PHE 27 H -0.60 0.64 0.37 -0.55 8.34 8.20 1wmvA4 PHE 27 HA -0.90 0.12 0.55 -0.75 4.62 3.64 1wmvA4 PHE 27 HB2 -0.82 0.07 -0.13 -0.04 3.15 2.22 1wmvA4 PHE 27 HB3 -1.47 0.05 -0.20 -0.04 3.06 1.40 1wmvA4 PHE 27 HD2 -0.34 0.05 -0.38 -0.04 7.28 6.57 1wmvA4 PHE 27 HE2 -0.09 0.01 -0.65 -0.04 7.38 6.61 1wmvA4 PHE 27 HZ -0.05 0.04 -0.22 -0.04 7.32 7.05 1wmvA4 PHE 28 H -0.20 0.81 0.37 -0.55 8.34 8.77 1wmvA4 PHE 28 HA -0.02 0.41 1.21 -0.75 4.62 5.47 1wmvA4 PHE 28 HB2 -0.06 -0.01 0.15 -0.04 3.15 3.18 1wmvA4 PHE 28 HB3 0.12 -0.03 0.05 -0.04 3.06 3.16 1wmvA4 PHE 28 HD2 -0.12 0.16 -0.11 -0.04 7.28 7.17 1wmvA4 PHE 28 HE2 -0.07 -0.04 -0.24 -0.04 7.38 6.99 1wmvA4 PHE 28 HZ -0.05 0.02 -0.13 -0.04 7.32 7.11 1wmvA4 VAL 29 H 0.24 0.48 0.35 -0.55 8.24 8.76 1wmvA4 VAL 29 HA 0.11 0.40 1.20 -0.75 4.13 5.08 1wmvA4 VAL 29 HB 0.08 -0.01 -0.07 -0.04 2.12 2.08 1wmvA4 VAL 29 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 1wmvA4 VAL 29 HG23 -0.56 0.02 -0.38 -0.04 0.95 -0.01 1wmvA4 ASP 30 H -0.75 0.50 0.28 -0.55 8.40 7.88 1wmvA4 ASP 30 HA -0.84 0.33 0.70 -0.75 4.63 4.07 1wmvA4 ASP 30 HB2 -1.35 0.03 0.03 -0.04 2.71 1.38 1wmvA4 ASP 30 HB3 -1.63 0.11 0.16 -0.04 2.70 1.30 1wmvA4 HIS 31 H -0.28 0.70 0.30 -0.55 8.41 8.59 1wmvA4 HIS 31 HA -0.15 0.18 0.68 -0.75 4.63 4.59 1wmvA4 HIS 31 HB2 -0.20 0.13 0.14 -0.04 3.26 3.29 1wmvA4 HIS 31 HB3 -0.12 0.00 0.17 -0.04 3.20 3.21 1wmvA4 HIS 31 HD2 -0.11 0.09 -0.03 -0.04 6.97 6.87 1wmvA4 HIS 31 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.61 1wmvA4 ILE 32 H -0.23 -0.09 -0.26 -0.55 8.25 7.12 1wmvA4 ILE 32 HA -0.05 0.28 0.90 -0.75 4.18 4.55 1wmvA4 ILE 32 HB -0.12 -0.09 0.10 -0.04 1.89 1.75 1wmvA4 ILE 32 HG12 -0.01 0.08 -0.01 -0.04 1.49 1.51 1wmvA4 ILE 32 HG13 -0.14 -0.07 -0.12 -0.04 1.21 0.84 1wmvA4 ILE 32 HG23 -0.02 0.03 -0.01 -0.04 0.93 0.89 1wmvA4 ILE 32 HD13 -0.14 -0.01 0.05 -0.04 0.88 0.74 1wmvA4 ASN 33 H -0.19 -0.06 0.04 -0.55 8.53 7.77 1wmvA4 ASN 33 HA -0.06 0.24 0.67 -0.75 4.76 4.85 1wmvA4 ASN 33 HB2 -0.13 -0.07 -0.02 -0.04 2.88 2.62 1wmvA4 ASN 33 HB3 -0.06 0.07 0.07 -0.04 2.79 2.83 1wmvA4 ASN 33 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1wmvA4 ASN 33 HD22 -0.03 0.06 -0.02 -0.04 7.74 7.71 1wmvA4 LYS 34 H -0.21 -0.10 -0.18 -0.55 8.42 7.38 1wmvA4 LYS 34 HA -0.23 0.24 0.32 -0.75 4.32 3.90 1wmvA4 LYS 34 HB2 -0.06 0.24 -0.29 -0.04 1.87 1.71 1wmvA4 LYS 34 HB3 -0.07 -0.05 0.23 -0.04 1.79 1.87 1wmvA4 LYS 34 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.31 1wmvA4 LYS 34 HG3 -0.09 0.01 -0.08 -0.04 1.46 1.26 1wmvA4 LYS 34 HD2 -0.04 0.04 -0.39 -0.04 1.69 1.26 1wmvA4 LYS 34 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.48 1wmvA4 LYS 34 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.84 1wmvA4 LYS 34 HE3 -0.02 -0.07 -0.37 -0.04 2.99 2.49 1wmvA4 ARG 35 H -0.27 -0.06 0.06 -0.55 8.46 7.64 1wmvA4 ARG 35 HA -0.05 0.20 0.73 -0.75 4.34 4.47 1wmvA4 ARG 35 HB2 -0.21 -0.12 0.09 -0.04 1.90 1.62 1wmvA4 ARG 35 HB3 0.01 0.07 -0.01 -0.04 1.80 1.82 1wmvA4 ARG 35 HG2 -0.03 0.11 -0.09 -0.04 1.67 1.62 1wmvA4 ARG 35 HG3 -0.13 -0.14 -0.18 -0.04 1.67 1.18 1wmvA4 ARG 35 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 1wmvA4 ARG 35 HD3 -0.08 -0.07 -0.00 -0.04 3.22 3.02 1wmvA4 THR 36 H 0.03 0.22 0.18 -0.55 8.28 8.16 1wmvA4 THR 36 HA 0.17 0.22 1.00 -0.75 4.39 5.03 1wmvA4 THR 36 HB 0.06 -0.02 -0.08 -0.04 4.32 4.23 1wmvA4 THR 36 HG23 0.12 0.01 -0.18 -0.04 1.22 1.13 1wmvA4 THR 37 H 0.31 0.91 0.37 -0.55 8.28 9.32 1wmvA4 THR 37 HA 0.21 0.15 1.01 -0.75 4.39 5.00 1wmvA4 THR 37 HB 0.05 0.02 -0.02 -0.04 4.32 4.32 1wmvA4 THR 37 HG23 0.15 0.13 0.12 -0.04 1.22 1.58 1wmvA4 TYR 38 H 0.32 0.19 0.16 -0.55 8.29 8.42 1wmvA4 TYR 38 HA 0.00 0.13 0.84 -0.75 4.56 4.78 1wmvA4 TYR 38 HB2 0.00 -0.02 0.11 -0.04 3.06 3.11 1wmvA4 TYR 38 HB3 -0.01 0.05 0.16 -0.04 2.98 3.13 1wmvA4 TYR 38 HD2 -0.05 0.00 -0.08 -0.04 7.15 6.98 1wmvA4 TYR 38 HE2 -0.26 -0.04 -0.09 -0.04 6.85 6.42 1wmvA4 LEU 39 H 0.18 -0.03 -0.22 -0.55 8.37 7.76 1wmvA4 LEU 39 HA 0.15 0.25 0.90 -0.75 4.35 4.89 1wmvA4 LEU 39 HB2 0.20 -0.06 0.01 -0.04 1.64 1.76 1wmvA4 LEU 39 HB3 0.25 0.06 -0.10 -0.04 1.64 1.81 1wmvA4 LEU 39 HG 0.11 0.02 0.01 -0.04 1.64 1.74 1wmvA4 LEU 39 HD13 0.11 0.02 0.10 -0.04 0.93 1.12 1wmvA4 LEU 39 HD23 0.10 0.01 -0.05 -0.04 0.89 0.90 1wmvA4 ASP 40 H 0.17 0.14 0.10 -0.55 8.40 8.26 1wmvA4 ASP 40 HA 0.08 0.16 0.39 -0.75 4.63 4.50 1wmvA4 ASP 40 HB2 0.08 0.09 0.08 -0.04 2.71 2.92 1wmvA4 ASP 40 HB3 0.06 -0.01 0.16 -0.04 2.70 2.86 1wmvA4 PRO 41 HA -0.45 0.09 0.32 -0.51 4.44 3.89 1wmvA4 PRO 41 HB2 -0.95 0.04 -0.06 -0.04 2.28 1.26 1wmvA4 PRO 41 HB3 -1.10 0.03 0.07 -0.04 2.02 0.98 1wmvA4 PRO 41 HG2 -1.81 0.01 0.03 -0.04 2.03 0.22 1wmvA4 PRO 41 HG3 -1.03 0.12 0.09 -0.04 2.03 1.16 1wmvA4 PRO 41 HD2 -0.69 0.08 0.16 -0.04 3.68 3.18 1wmvA4 PRO 41 HD3 -0.30 0.24 0.26 -0.04 3.65 3.81 1wmvA4 ARG 42 H -0.21 0.10 -0.35 -0.55 8.46 7.45 1wmvA4 ARG 42 HA -0.05 0.18 0.51 -0.75 4.34 4.23 1wmvA4 ARG 42 HB2 -0.08 0.05 0.12 -0.04 1.90 1.95 1wmvA4 ARG 42 HB3 -0.19 -0.03 0.02 -0.04 1.80 1.55 1wmvA4 ARG 42 HG2 -0.14 -0.09 -0.08 -0.04 1.67 1.32 1wmvA4 ARG 42 HG3 -0.06 0.06 -0.29 -0.04 1.67 1.35 1wmvA4 ARG 42 HD2 -0.07 0.00 -0.04 -0.04 3.22 3.07 1wmvA4 ARG 42 HD3 -0.07 0.02 0.00 -0.04 3.22 3.13 1wmvA4 LEU 43 H 0.09 0.16 -0.63 -0.55 8.37 7.44 1wmvA4 LEU 43 HA 0.01 0.22 0.71 -0.75 4.35 4.54 1wmvA4 LEU 43 HB2 0.10 -0.00 0.22 -0.04 1.64 1.92 1wmvA4 LEU 43 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 1wmvA4 LEU 43 HG 0.02 -0.12 -0.07 -0.04 1.64 1.43 1wmvA4 LEU 43 HD13 0.06 -0.00 0.07 -0.04 0.93 1.02 1wmvA4 LEU 43 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 1wmvA4 ALA 44 H 0.01 0.15 0.08 -0.55 8.40 8.10 1wmvA4 ALA 44 HA -0.09 0.30 0.37 -0.75 4.34 4.16 1wmvA4 ALA 44 HB3 -0.26 -0.00 0.10 -0.04 1.41 1.21 1wmvA4 PHE 45 H 0.17 0.07 -0.67 -0.55 8.34 7.36 1wmvA4 PHE 45 HA 0.03 0.16 0.78 -0.75 4.62 4.84 1wmvA4 PHE 45 HB2 -0.00 0.51 0.12 -0.04 3.15 3.73 1wmvA4 PHE 45 HB3 0.07 -0.07 0.15 -0.04 3.06 3.16 1wmvA4 PHE 45 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.25 1wmvA4 PHE 45 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 1wmvA4 PHE 45 HZ 0.08 -0.03 -0.06 -0.04 7.32 7.27 1wmvA4 THR 46 H 0.06 0.34 -0.50 -0.55 8.28 7.64 1wmvA4 THR 46 HA 0.06 0.01 0.65 -0.75 4.39 4.36 1wmvA4 THR 46 HB 0.03 0.14 0.12 -0.04 4.32 4.57 1wmvA4 THR 46 HG23 0.03 -0.03 0.01 -0.04 1.22 1.19 1wmvA4 VAL 47 H 0.03 0.05 -0.10 -0.55 8.24 7.67 1wmvA4 VAL 47 HA 0.01 -0.09 0.30 -0.75 4.13 3.59 1wmvA4 VAL 47 HB 0.01 0.03 -0.50 -0.04 2.12 1.62 1wmvA4 VAL 47 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 1wmvA4 VAL 47 HG23 0.01 -0.03 0.03 -0.04 0.95 0.91 1wmvA4 ASP 48 H -0.00 0.02 0.08 -0.55 8.40 7.96 1wmvA4 ASP 48 HA -0.01 -0.05 0.38 -0.75 4.63 4.20 1wmvA4 ASP 48 HB2 -0.01 -0.04 -0.19 -0.04 2.71 2.43 1wmvA4 ASP 48 HB3 -0.02 0.21 0.24 -0.04 2.70 3.10 1wmvA4 ASP 49 H -0.01 0.03 0.09 -0.55 8.40 7.96 1wmvA4 ASP 49 HA -0.02 0.10 0.37 -0.75 4.63 4.33 1wmvA4 ASP 49 HB2 -0.00 -0.06 0.10 -0.04 2.71 2.70 1wmvA4 ASP 49 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 1wmvA4 ASN 50 H -0.03 0.13 0.09 -0.55 8.53 8.17 1wmvA4 ASN 50 HA -0.02 0.06 0.47 -0.75 4.76 4.51 1wmvA4 ASN 50 HB2 -0.02 0.14 -0.16 -0.04 2.88 2.81 1wmvA4 ASN 50 HB3 -0.04 0.06 -0.03 -0.04 2.79 2.75 1wmvA4 ASN 50 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.92 1wmvA4 ASN 50 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1wmvA4 PRO 51 HA -0.04 0.15 0.48 -0.51 4.44 4.52 1wmvA4 PRO 51 HB2 -0.09 0.01 0.23 -0.04 2.28 2.39 1wmvA4 PRO 51 HB3 -0.08 0.03 0.13 -0.04 2.02 2.07 1wmvA4 PRO 51 HG2 -0.13 0.06 0.08 -0.04 2.03 2.01 1wmvA4 PRO 51 HG3 -0.16 0.05 0.12 -0.04 2.03 2.00 1wmvA4 PRO 51 HD2 -0.06 -0.08 0.24 -0.04 3.68 3.74 1wmvA4 PRO 51 HD3 -0.06 0.17 0.15 -0.04 3.65 3.87 1wmvA4 THR 52 H -0.02 0.72 -0.40 -0.55 8.28 8.03 1wmvA4 THR 52 HA -0.01 0.17 0.69 -0.75 4.39 4.48 1wmvA4 THR 52 HB -0.01 0.02 0.15 -0.04 4.32 4.44 1wmvA4 THR 52 HG23 -0.00 0.00 -0.00 -0.04 1.22 1.17 1wmvA4 LYS 53 H -0.02 0.16 -0.70 -0.55 8.42 7.31 1wmvA4 LYS 53 HA -0.00 0.10 0.50 -0.75 4.32 4.16 1wmvA4 LYS 53 HB2 -0.01 -0.04 -0.16 -0.04 1.87 1.62 1wmvA4 LYS 53 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 1wmvA4 LYS 53 HG2 -0.00 0.20 0.10 -0.04 1.46 1.72 1wmvA4 LYS 53 HG3 -0.00 -0.05 -0.00 -0.04 1.46 1.37 1wmvA4 LYS 53 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1wmvA4 LYS 53 HD3 -0.00 0.02 0.10 -0.04 1.68 1.76 1wmvA4 LYS 53 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 1wmvA4 LYS 53 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1wmvA4 PRO 54 HA -0.00 0.13 0.27 -0.51 4.44 4.34 1wmvA4 PRO 54 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 1wmvA4 PRO 54 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1wmvA4 PRO 54 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 1wmvA4 PRO 54 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 1wmvA4 PRO 54 HD2 0.00 0.12 0.08 -0.04 3.68 3.83 1wmvA4 PRO 54 HD3 0.00 0.16 -0.01 -0.04 3.65 3.75