============================================================================= 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 -2.058 -16.330 2.063 -99.200 -91.000 TRP 16 1.040 -0.773 -10.395 -4.714 -99.200 -91.000 TRP6 16 1.020 0.287 -8.351 -5.191 -99.200 -91.000 PHE 27 1.000 -4.230 0.466 -3.113 -99.200 -91.000 PHE 28 1.000 -5.400 -5.316 -8.233 -99.200 -91.000 HIS 31 0.900 -2.389 -6.093 3.359 -99.200 -91.000 TYR 38 0.840 -2.125 2.851 -7.091 -99.200 -91.000 PHE 45 1.000 3.662 -8.143 -12.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmvA16 GLY 1 HA2 -0.03 -0.03 0.17 -0.51 4.01 3.60 1wmvA16 GLY 1 HA3 -0.02 -0.02 0.10 -0.51 4.01 3.56 1wmvA16 SER 2 H -0.04 0.12 0.01 -0.55 8.46 8.01 1wmvA16 SER 2 HA -0.01 0.16 0.49 -0.75 4.49 4.38 1wmvA16 SER 2 HB2 -0.03 -0.01 0.23 -0.04 3.95 4.10 1wmvA16 SER 2 HB3 -0.02 0.06 0.13 -0.04 3.93 4.06 1wmvA16 ALA 3 H -0.01 0.65 -0.14 -0.55 8.40 8.36 1wmvA16 ALA 3 HA -0.01 0.08 0.52 -0.75 4.34 4.17 1wmvA16 ALA 3 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 1wmvA16 LYS 4 H -0.01 0.57 -0.34 -0.55 8.42 8.09 1wmvA16 LYS 4 HA -0.00 0.14 0.83 -0.75 4.32 4.53 1wmvA16 LYS 4 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 1wmvA16 LYS 4 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.84 1wmvA16 LYS 4 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 1wmvA16 LYS 4 HG3 -0.00 -0.12 -0.71 -0.04 1.46 0.59 1wmvA16 LYS 4 HD2 -0.00 -0.07 -0.09 -0.04 1.69 1.48 1wmvA16 LYS 4 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 1wmvA16 LYS 4 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1wmvA16 LYS 4 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1wmvA16 ARG 5 H -0.00 0.09 -0.18 -0.55 8.46 7.81 1wmvA16 ARG 5 HA -0.00 -0.05 0.37 -0.75 4.34 3.90 1wmvA16 ARG 5 HB2 -0.00 0.16 -0.17 -0.04 1.90 1.85 1wmvA16 ARG 5 HB3 0.00 0.03 0.02 -0.04 1.80 1.81 1wmvA16 ARG 5 HG2 0.00 -0.05 0.06 -0.04 1.67 1.65 1wmvA16 ARG 5 HG3 0.00 -0.01 -0.05 -0.04 1.67 1.57 1wmvA16 ARG 5 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1wmvA16 ARG 5 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1wmvA16 LYS 6 H -0.00 0.14 0.14 -0.55 8.42 8.14 1wmvA16 LYS 6 HA -0.00 0.25 0.93 -0.75 4.32 4.75 1wmvA16 LYS 6 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 1wmvA16 LYS 6 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1wmvA16 LYS 6 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 1wmvA16 LYS 6 HG3 -0.00 -0.03 -0.35 -0.04 1.46 1.03 1wmvA16 LYS 6 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1wmvA16 LYS 6 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 1wmvA16 LYS 6 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1wmvA16 LYS 6 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1wmvA16 ARG 7 H 0.00 0.16 0.14 -0.55 8.46 8.21 1wmvA16 ARG 7 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1wmvA16 ARG 7 HB2 0.00 -0.05 -0.25 -0.04 1.90 1.56 1wmvA16 ARG 7 HB3 0.00 0.11 0.31 -0.04 1.80 2.18 1wmvA16 ARG 7 HG2 0.00 -0.03 0.09 -0.04 1.67 1.70 1wmvA16 ARG 7 HG3 0.01 -0.00 0.05 -0.04 1.67 1.68 1wmvA16 ARG 7 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 1wmvA16 ARG 7 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1wmvA16 VAL 8 H 0.00 0.14 -0.13 -0.55 8.24 7.70 1wmvA16 VAL 8 HA 0.00 0.20 0.82 -0.75 4.13 4.39 1wmvA16 VAL 8 HB 0.00 0.00 0.21 -0.04 2.12 2.30 1wmvA16 VAL 8 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 1wmvA16 VAL 8 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.77 1wmvA16 ALA 9 H 0.01 0.12 -0.45 -0.55 8.40 7.53 1wmvA16 ALA 9 HA 0.01 0.00 0.28 -0.75 4.34 3.88 1wmvA16 ALA 9 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 1wmvA16 GLY 10 H 0.00 0.14 -0.03 -0.55 8.43 8.00 1wmvA16 GLY 10 HA2 0.01 0.12 0.60 -0.51 4.01 4.23 1wmvA16 GLY 10 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1wmvA16 ASP 11 H -0.02 0.17 0.05 -0.55 8.40 8.05 1wmvA16 ASP 11 HA -0.03 0.12 0.45 -0.75 4.63 4.41 1wmvA16 ASP 11 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.68 1wmvA16 ASP 11 HB3 -0.10 0.03 -0.06 -0.04 2.70 2.53 1wmvA16 LEU 12 H -0.04 -0.05 -0.27 -0.55 8.37 7.45 1wmvA16 LEU 12 HA -0.19 0.12 0.49 -0.75 4.35 4.02 1wmvA16 LEU 12 HB2 0.05 0.14 -0.07 -0.04 1.64 1.72 1wmvA16 LEU 12 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1wmvA16 LEU 12 HG -0.20 -0.14 -0.09 -0.04 1.64 1.17 1wmvA16 LEU 12 HD13 0.14 0.00 -0.30 -0.04 0.93 0.73 1wmvA16 LEU 12 HD23 -1.03 0.01 -0.12 -0.04 0.89 -0.30 1wmvA16 PRO 13 HA 0.12 0.11 0.45 -0.51 4.44 4.61 1wmvA16 PRO 13 HB2 0.55 -0.16 0.01 -0.04 2.28 2.64 1wmvA16 PRO 13 HB3 0.21 0.01 0.14 -0.04 2.02 2.34 1wmvA16 PRO 13 HG2 -0.02 0.13 0.06 -0.04 2.03 2.16 1wmvA16 PRO 13 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1wmvA16 PRO 13 HD2 -0.26 0.02 0.16 -0.04 3.68 3.56 1wmvA16 PRO 13 HD3 -0.21 0.21 0.19 -0.04 3.65 3.80 1wmvA16 TYR 14 H 0.26 0.12 0.16 -0.55 8.29 8.28 1wmvA16 TYR 14 HA 0.06 0.15 0.27 -0.75 4.56 4.29 1wmvA16 TYR 14 HB2 0.03 0.05 0.12 -0.04 3.06 3.22 1wmvA16 TYR 14 HB3 0.05 -0.06 0.18 -0.04 2.98 3.12 1wmvA16 TYR 14 HD2 0.02 -0.01 0.01 -0.04 7.15 7.12 1wmvA16 TYR 14 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 1wmvA16 GLY 15 H 0.01 0.02 -0.22 -0.55 8.43 7.69 1wmvA16 GLY 15 HA2 -0.69 0.11 0.43 -0.51 4.01 3.36 1wmvA16 GLY 15 HA3 -0.41 -0.06 0.31 -0.51 4.01 3.34 1wmvA16 TRP 16 H 0.19 0.24 -0.43 -0.55 7.97 7.42 1wmvA16 TRP 16 HA -0.02 0.10 0.43 -0.75 4.62 4.37 1wmvA16 TRP 16 HB2 -0.06 0.08 0.01 -0.04 3.23 3.22 1wmvA16 TRP 16 HB3 -0.03 -0.01 -0.14 -0.04 3.23 3.01 1wmvA16 TRP 16 HD1 -0.03 -0.11 -0.03 -0.04 7.22 7.00 1wmvA16 TRP 16 HE1 -0.01 0.08 0.02 -0.04 10.20 10.25 1wmvA16 TRP 16 HE3 0.07 -0.06 -0.41 -0.04 7.59 7.15 1wmvA16 TRP 16 HZ2 -0.04 0.04 -0.06 -0.04 7.44 7.34 1wmvA16 TRP 16 HZ3 0.03 0.24 -0.14 -0.04 7.13 7.22 1wmvA16 TRP 16 HH2 -0.08 -0.00 -0.08 -0.04 7.19 6.99 1wmvA16 GLU 17 H 0.19 0.60 0.36 -0.55 8.60 9.20 1wmvA16 GLU 17 HA 0.11 0.19 0.94 -0.75 4.29 4.77 1wmvA16 GLU 17 HB2 0.35 0.05 0.18 -0.04 2.09 2.64 1wmvA16 GLU 17 HB3 0.11 0.00 -0.05 -0.04 1.99 2.01 1wmvA16 GLU 17 HG2 0.06 0.05 -0.12 -0.04 2.34 2.28 1wmvA16 GLU 17 HG3 -0.10 -0.04 0.01 -0.04 2.34 2.17 1wmvA16 GLN 18 H 0.07 0.20 0.13 -0.55 8.47 8.32 1wmvA16 GLN 18 HA 0.13 0.19 0.91 -0.75 4.36 4.83 1wmvA16 GLN 18 HB2 0.18 -0.07 0.04 -0.04 2.15 2.26 1wmvA16 GLN 18 HB3 0.05 0.03 0.21 -0.04 2.02 2.27 1wmvA16 GLN 18 HG2 -0.00 0.02 -0.11 -0.04 2.40 2.26 1wmvA16 GLN 18 HG3 0.07 0.06 -0.02 -0.04 2.39 2.45 1wmvA16 GLN 18 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.94 1wmvA16 GLN 18 HE22 0.04 0.07 0.02 -0.04 7.69 7.78 1wmvA16 GLU 19 H -0.53 0.55 0.37 -0.55 8.60 8.44 1wmvA16 GLU 19 HA -0.23 0.20 0.87 -0.75 4.29 4.37 1wmvA16 GLU 19 HB2 -1.56 -0.03 -0.11 -0.04 2.09 0.35 1wmvA16 GLU 19 HB3 -0.22 0.01 0.05 -0.04 1.99 1.78 1wmvA16 GLU 19 HG2 -0.11 -0.05 -0.42 -0.04 2.34 1.73 1wmvA16 GLU 19 HG3 -0.28 0.02 -0.10 -0.04 2.34 1.95 1wmvA16 THR 20 H -0.14 0.21 0.15 -0.55 8.28 7.96 1wmvA16 THR 20 HA -0.06 0.22 0.94 -0.75 4.39 4.74 1wmvA16 THR 20 HB 0.01 0.01 0.03 -0.04 4.32 4.33 1wmvA16 THR 20 HG23 0.03 0.02 -0.22 -0.04 1.22 1.02 1wmvA16 ASP 21 H 0.28 0.69 0.18 -0.55 8.40 9.00 1wmvA16 ASP 21 HA 0.25 0.17 0.49 -0.75 4.63 4.79 1wmvA16 ASP 21 HB2 0.07 0.03 0.13 -0.04 2.71 2.90 1wmvA16 ASP 21 HB3 0.24 0.18 0.09 -0.04 2.70 3.17 1wmvA16 GLU 22 H 0.07 0.14 0.16 -0.55 8.60 8.43 1wmvA16 GLU 22 HA 0.05 0.18 0.39 -0.75 4.29 4.15 1wmvA16 GLU 22 HB2 0.02 0.05 -0.02 -0.04 2.09 2.10 1wmvA16 GLU 22 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 1wmvA16 GLU 22 HG2 0.03 -0.06 0.18 -0.04 2.34 2.45 1wmvA16 GLU 22 HG3 0.02 -0.03 0.08 -0.04 2.34 2.36 1wmvA16 ASN 23 H 0.06 -0.02 -0.13 -0.55 8.53 7.88 1wmvA16 ASN 23 HA 0.02 0.17 0.47 -0.75 4.76 4.67 1wmvA16 ASN 23 HB2 0.04 -0.11 0.04 -0.04 2.88 2.81 1wmvA16 ASN 23 HB3 0.02 0.07 0.02 -0.04 2.79 2.86 1wmvA16 ASN 23 HD21 0.02 -0.11 0.06 -0.04 7.03 6.96 1wmvA16 ASN 23 HD22 -0.01 0.05 0.00 -0.04 7.74 7.75 1wmvA16 GLY 24 H 0.07 -0.01 -0.49 -0.55 8.43 7.46 1wmvA16 GLY 24 HA2 0.05 0.13 0.16 -0.51 4.01 3.83 1wmvA16 GLY 24 HA3 0.04 0.21 0.75 -0.51 4.01 4.49 1wmvA16 GLN 25 H 0.11 -0.15 -0.05 -0.55 8.47 7.83 1wmvA16 GLN 25 HA 0.08 0.17 0.78 -0.75 4.36 4.64 1wmvA16 GLN 25 HB2 0.30 -0.11 0.06 -0.04 2.15 2.36 1wmvA16 GLN 25 HB3 0.21 0.14 0.07 -0.04 2.02 2.40 1wmvA16 GLN 25 HG2 0.06 0.03 -0.19 -0.04 2.40 2.26 1wmvA16 GLN 25 HG3 0.06 -0.07 -0.02 -0.04 2.39 2.32 1wmvA16 GLN 25 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.83 1wmvA16 GLN 25 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1wmvA16 VAL 26 H 0.03 0.13 0.19 -0.55 8.24 8.04 1wmvA16 VAL 26 HA -0.12 0.24 0.93 -0.75 4.13 4.43 1wmvA16 VAL 26 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 1wmvA16 VAL 26 HG13 -0.16 -0.02 -0.09 -0.04 0.97 0.66 1wmvA16 VAL 26 HG23 -0.18 0.08 0.03 -0.04 0.95 0.83 1wmvA16 PHE 27 H -0.63 0.66 0.35 -0.55 8.34 8.17 1wmvA16 PHE 27 HA -0.88 0.12 0.57 -0.75 4.62 3.67 1wmvA16 PHE 27 HB2 -0.85 0.07 -0.16 -0.04 3.15 2.16 1wmvA16 PHE 27 HB3 -1.40 0.04 -0.27 -0.04 3.06 1.39 1wmvA16 PHE 27 HD2 -0.31 0.07 -0.38 -0.04 7.28 6.62 1wmvA16 PHE 27 HE2 -0.10 -0.01 -0.46 -0.04 7.38 6.76 1wmvA16 PHE 27 HZ -0.06 0.04 -0.22 -0.04 7.32 7.04 1wmvA16 PHE 28 H -0.18 0.90 0.39 -0.55 8.34 8.89 1wmvA16 PHE 28 HA -0.00 0.32 1.15 -0.75 4.62 5.34 1wmvA16 PHE 28 HB2 -0.01 0.01 0.11 -0.04 3.15 3.22 1wmvA16 PHE 28 HB3 0.18 -0.03 -0.02 -0.04 3.06 3.16 1wmvA16 PHE 28 HD2 -0.11 0.17 -0.17 -0.04 7.28 7.13 1wmvA16 PHE 28 HE2 -0.07 -0.05 -0.28 -0.04 7.38 6.94 1wmvA16 PHE 28 HZ -0.05 -0.01 -0.14 -0.04 7.32 7.08 1wmvA16 VAL 29 H 0.27 0.60 0.34 -0.55 8.24 8.90 1wmvA16 VAL 29 HA 0.09 0.46 1.17 -0.75 4.13 5.10 1wmvA16 VAL 29 HB 0.05 -0.03 -0.13 -0.04 2.12 1.97 1wmvA16 VAL 29 HG13 0.08 0.04 -0.04 -0.04 0.97 1.01 1wmvA16 VAL 29 HG23 -0.59 -0.02 -0.46 -0.04 0.95 -0.16 1wmvA16 ASP 30 H -0.95 0.54 0.25 -0.55 8.40 7.69 1wmvA16 ASP 30 HA -0.92 0.30 0.61 -0.75 4.63 3.87 1wmvA16 ASP 30 HB2 -2.57 0.09 0.04 -0.04 2.71 0.23 1wmvA16 ASP 30 HB3 -1.07 0.02 0.21 -0.04 2.70 1.82 1wmvA16 HIS 31 H -0.27 0.81 0.37 -0.55 8.41 8.78 1wmvA16 HIS 31 HA -0.16 0.10 0.42 -0.75 4.63 4.24 1wmvA16 HIS 31 HB2 -0.19 0.14 0.18 -0.04 3.26 3.35 1wmvA16 HIS 31 HB3 -0.12 0.00 0.11 -0.04 3.20 3.15 1wmvA16 HIS 31 HD2 -0.09 0.09 0.09 -0.04 6.97 7.02 1wmvA16 HIS 31 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64 1wmvA16 ILE 32 H -0.26 -0.01 -0.19 -0.55 8.25 7.25 1wmvA16 ILE 32 HA -0.07 0.23 0.74 -0.75 4.18 4.32 1wmvA16 ILE 32 HB -0.14 -0.05 0.06 -0.04 1.89 1.71 1wmvA16 ILE 32 HG12 -0.08 0.07 -0.00 -0.04 1.49 1.44 1wmvA16 ILE 32 HG13 -0.22 -0.08 0.01 -0.04 1.21 0.88 1wmvA16 ILE 32 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.87 1wmvA16 ILE 32 HD13 -0.24 -0.00 0.03 -0.04 0.88 0.63 1wmvA16 ASN 33 H -0.23 -0.03 -0.10 -0.55 8.53 7.62 1wmvA16 ASN 33 HA -0.08 0.24 0.75 -0.75 4.76 4.92 1wmvA16 ASN 33 HB2 -0.18 -0.06 0.00 -0.04 2.88 2.60 1wmvA16 ASN 33 HB3 -0.08 0.05 0.04 -0.04 2.79 2.75 1wmvA16 ASN 33 HD21 -0.14 -0.09 -0.02 -0.04 7.03 6.74 1wmvA16 ASN 33 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.66 1wmvA16 LYS 34 H -0.20 -0.00 -0.29 -0.55 8.42 7.37 1wmvA16 LYS 34 HA -0.21 0.07 0.29 -0.75 4.32 3.72 1wmvA16 LYS 34 HB2 -0.07 0.18 -0.12 -0.04 1.87 1.82 1wmvA16 LYS 34 HB3 -0.08 -0.05 0.13 -0.04 1.79 1.75 1wmvA16 LYS 34 HG2 -0.04 -0.03 -0.06 -0.04 1.46 1.29 1wmvA16 LYS 34 HG3 -0.08 0.04 -0.11 -0.04 1.46 1.28 1wmvA16 LYS 34 HD2 -0.04 0.12 -0.22 -0.04 1.69 1.52 1wmvA16 LYS 34 HD3 -0.06 -0.02 -0.56 -0.04 1.68 1.00 1wmvA16 LYS 34 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1wmvA16 LYS 34 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.87 1wmvA16 ARG 35 H -0.31 0.30 0.08 -0.55 8.46 7.98 1wmvA16 ARG 35 HA -0.06 0.21 0.97 -0.75 4.34 4.71 1wmvA16 ARG 35 HB2 0.01 -0.00 -0.08 -0.04 1.90 1.78 1wmvA16 ARG 35 HB3 -0.04 0.09 -0.04 -0.04 1.80 1.78 1wmvA16 ARG 35 HG2 -0.19 0.01 -0.34 -0.04 1.67 1.11 1wmvA16 ARG 35 HG3 -0.48 -0.15 0.10 -0.04 1.67 1.11 1wmvA16 ARG 35 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1wmvA16 ARG 35 HD3 -0.02 0.07 -0.08 -0.04 3.22 3.15 1wmvA16 THR 36 H -0.00 0.22 0.11 -0.55 8.28 8.06 1wmvA16 THR 36 HA 0.14 0.23 0.91 -0.75 4.39 4.92 1wmvA16 THR 36 HB -0.07 -0.02 -0.08 -0.04 4.32 4.11 1wmvA16 THR 36 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.07 1wmvA16 THR 37 H 0.29 0.99 0.43 -0.55 8.28 9.45 1wmvA16 THR 37 HA 0.14 0.13 0.95 -0.75 4.39 4.86 1wmvA16 THR 37 HB 0.08 0.02 -0.02 -0.04 4.32 4.36 1wmvA16 THR 37 HG23 0.21 0.14 0.11 -0.04 1.22 1.64 1wmvA16 TYR 38 H 0.26 0.18 0.16 -0.55 8.29 8.34 1wmvA16 TYR 38 HA -0.03 0.15 0.86 -0.75 4.56 4.79 1wmvA16 TYR 38 HB2 -0.02 -0.03 0.11 -0.04 3.06 3.07 1wmvA16 TYR 38 HB3 -0.03 0.05 0.15 -0.04 2.98 3.11 1wmvA16 TYR 38 HD2 -0.04 0.03 -0.05 -0.04 7.15 7.05 1wmvA16 TYR 38 HE2 -0.17 -0.03 -0.11 -0.04 6.85 6.50 1wmvA16 LEU 39 H 0.10 -0.03 -0.14 -0.55 8.37 7.75 1wmvA16 LEU 39 HA 0.12 0.22 0.89 -0.75 4.35 4.83 1wmvA16 LEU 39 HB2 0.07 -0.06 0.04 -0.04 1.64 1.66 1wmvA16 LEU 39 HB3 0.06 0.05 -0.14 -0.04 1.64 1.58 1wmvA16 LEU 39 HG 0.11 0.01 0.01 -0.04 1.64 1.73 1wmvA16 LEU 39 HD13 0.11 0.03 0.10 -0.04 0.93 1.13 1wmvA16 LEU 39 HD23 0.08 0.03 -0.03 -0.04 0.89 0.92 1wmvA16 ASP 40 H 0.15 0.12 0.11 -0.55 8.40 8.23 1wmvA16 ASP 40 HA -0.01 0.20 0.37 -0.75 4.63 4.44 1wmvA16 ASP 40 HB2 0.12 0.04 0.10 -0.04 2.71 2.93 1wmvA16 ASP 40 HB3 0.00 -0.11 0.14 -0.04 2.70 2.70 1wmvA16 PRO 41 HA -0.22 0.04 0.43 -0.51 4.44 4.19 1wmvA16 PRO 41 HB2 -0.90 0.10 0.19 -0.04 2.28 1.63 1wmvA16 PRO 41 HB3 -0.80 0.01 0.05 -0.04 2.02 1.24 1wmvA16 PRO 41 HG2 -2.25 -0.01 0.03 -0.04 2.03 -0.24 1wmvA16 PRO 41 HG3 -1.13 0.08 0.05 -0.04 2.03 0.99 1wmvA16 PRO 41 HD2 -0.85 0.09 0.04 -0.04 3.68 2.92 1wmvA16 PRO 41 HD3 -0.36 0.24 0.27 -0.04 3.65 3.76 1wmvA16 ARG 42 H 0.02 0.28 -0.39 -0.55 8.46 7.82 1wmvA16 ARG 42 HA -0.08 0.35 0.96 -0.75 4.34 4.83 1wmvA16 ARG 42 HB2 -0.15 -0.09 -0.15 -0.04 1.90 1.47 1wmvA16 ARG 42 HB3 -0.06 -0.01 -0.06 -0.04 1.80 1.63 1wmvA16 ARG 42 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.49 1wmvA16 ARG 42 HG3 -0.08 0.07 0.08 -0.04 1.67 1.69 1wmvA16 ARG 42 HD2 -0.13 0.08 -0.01 -0.04 3.22 3.12 1wmvA16 ARG 42 HD3 -0.21 0.06 -0.11 -0.04 3.22 2.92 1wmvA16 LEU 43 H 0.05 0.05 0.14 -0.55 8.37 8.06 1wmvA16 LEU 43 HA -0.03 0.10 0.36 -0.75 4.35 4.03 1wmvA16 LEU 43 HB2 -0.03 -0.17 0.23 -0.04 1.64 1.63 1wmvA16 LEU 43 HB3 -0.04 0.06 0.08 -0.04 1.64 1.70 1wmvA16 LEU 43 HG 0.02 0.03 0.08 -0.04 1.64 1.73 1wmvA16 LEU 43 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 1wmvA16 LEU 43 HD23 0.09 -0.02 0.17 -0.04 0.89 1.09 1wmvA16 ALA 44 H -0.27 0.07 0.04 -0.55 8.40 7.70 1wmvA16 ALA 44 HA -0.20 0.24 0.68 -0.75 4.34 4.30 1wmvA16 ALA 44 HB3 -0.44 -0.01 0.07 -0.04 1.41 1.00 1wmvA16 PHE 45 H -0.07 0.08 -0.73 -0.55 8.34 7.07 1wmvA16 PHE 45 HA 0.00 0.21 0.87 -0.75 4.62 4.95 1wmvA16 PHE 45 HB2 -0.12 -0.11 -0.24 -0.04 3.15 2.64 1wmvA16 PHE 45 HB3 -0.01 0.10 -0.09 -0.04 3.06 3.02 1wmvA16 PHE 45 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 1wmvA16 PHE 45 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 1wmvA16 PHE 45 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1wmvA16 THR 46 H 0.14 0.29 0.04 -0.55 8.28 8.21 1wmvA16 THR 46 HA 0.06 0.29 0.85 -0.75 4.39 4.84 1wmvA16 THR 46 HB 0.07 -0.23 0.26 -0.04 4.32 4.38 1wmvA16 THR 46 HG23 0.03 0.06 -0.04 -0.04 1.22 1.22 1wmvA16 VAL 47 H 0.11 0.14 0.18 -0.55 8.24 8.11 1wmvA16 VAL 47 HA 0.26 0.22 0.88 -0.75 4.13 4.74 1wmvA16 VAL 47 HB 0.13 -0.00 0.11 -0.04 2.12 2.32 1wmvA16 VAL 47 HG13 0.09 0.02 -0.15 -0.04 0.97 0.89 1wmvA16 VAL 47 HG23 0.15 -0.01 0.10 -0.04 0.95 1.15 1wmvA16 ASP 48 H 0.12 -0.04 0.05 -0.55 8.40 7.98 1wmvA16 ASP 48 HA 0.10 0.18 0.79 -0.75 4.63 4.95 1wmvA16 ASP 48 HB2 0.07 -0.01 0.01 -0.04 2.71 2.74 1wmvA16 ASP 48 HB3 0.07 -0.02 0.08 -0.04 2.70 2.79 1wmvA16 ASP 49 H 0.10 0.10 0.11 -0.55 8.40 8.17 1wmvA16 ASP 49 HA 0.25 0.13 0.45 -0.75 4.63 4.70 1wmvA16 ASP 49 HB2 0.11 -0.00 0.05 -0.04 2.71 2.83 1wmvA16 ASP 49 HB3 0.10 0.04 -0.10 -0.04 2.70 2.70 1wmvA16 ASN 50 H 0.20 0.12 0.14 -0.55 8.53 8.44 1wmvA16 ASN 50 HA 0.03 0.26 0.87 -0.75 4.76 5.18 1wmvA16 ASN 50 HB2 -0.08 0.14 0.06 -0.04 2.88 2.95 1wmvA16 ASN 50 HB3 0.08 -0.07 0.17 -0.04 2.79 2.92 1wmvA16 ASN 50 HD21 -0.04 0.01 0.02 -0.04 7.03 6.99 1wmvA16 ASN 50 HD22 -0.02 0.15 -0.06 -0.04 7.74 7.76 1wmvA16 PRO 51 HA 0.04 0.08 0.36 -0.51 4.44 4.41 1wmvA16 PRO 51 HB2 0.02 0.02 0.15 -0.04 2.28 2.43 1wmvA16 PRO 51 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1wmvA16 PRO 51 HG2 0.01 0.05 -0.09 -0.04 2.03 1.96 1wmvA16 PRO 51 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 1wmvA16 PRO 51 HD2 0.01 0.11 0.12 -0.04 3.68 3.89 1wmvA16 PRO 51 HD3 0.03 0.24 0.17 -0.04 3.65 4.04 1wmvA16 THR 52 H 0.04 0.47 -0.66 -0.55 8.28 7.58 1wmvA16 THR 52 HA 0.03 -0.01 0.28 -0.75 4.39 3.94 1wmvA16 THR 52 HB 0.02 -0.12 0.31 -0.04 4.32 4.49 1wmvA16 THR 52 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 1wmvA16 LYS 53 H 0.01 0.31 0.35 -0.55 8.42 8.54 1wmvA16 LYS 53 HA 0.00 0.10 0.40 -0.75 4.32 4.07 1wmvA16 LYS 53 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1wmvA16 LYS 53 HB3 0.00 0.15 -0.06 -0.04 1.79 1.84 1wmvA16 LYS 53 HG2 0.01 -0.08 -0.12 -0.04 1.46 1.24 1wmvA16 LYS 53 HG3 0.01 -0.04 -0.17 -0.04 1.46 1.22 1wmvA16 LYS 53 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.57 1wmvA16 LYS 53 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 1wmvA16 LYS 53 HE2 0.01 -0.10 -0.23 -0.04 2.99 2.63 1wmvA16 LYS 53 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1wmvA16 PRO 54 HA 0.00 0.11 0.29 -0.51 4.44 4.34 1wmvA16 PRO 54 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 1wmvA16 PRO 54 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1wmvA16 PRO 54 HG2 0.00 0.03 0.06 -0.04 2.03 2.09 1wmvA16 PRO 54 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1wmvA16 PRO 54 HD2 0.00 0.10 0.15 -0.04 3.68 3.89 1wmvA16 PRO 54 HD3 0.00 0.15 0.14 -0.04 3.65 3.89