============================================================================= 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 -2.357 -16.409 2.427 -99.200 -91.000 TRP 16 1.040 -0.695 -10.269 -4.514 -99.200 -91.000 TRP6 16 1.020 0.248 -8.182 -5.041 -99.200 -91.000 PHE 27 1.000 -4.113 0.651 -3.023 -99.200 -91.000 PHE 28 1.000 -5.515 -5.338 -7.981 -99.200 -91.000 HIS 31 0.900 -2.252 -6.506 3.684 -99.200 -91.000 TYR 38 0.840 -1.623 2.954 -6.743 -99.200 -91.000 PHE 45 1.000 3.294 -6.961 -11.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmvA12 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 1wmvA12 GLY 1 HA3 -0.00 0.01 0.18 -0.51 4.01 3.69 1wmvA12 SER 2 H 0.00 0.10 0.10 -0.55 8.46 8.12 1wmvA12 SER 2 HA 0.00 0.11 0.46 -0.75 4.49 4.31 1wmvA12 SER 2 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.88 1wmvA12 SER 2 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1wmvA12 ALA 3 H -0.00 0.04 -0.01 -0.55 8.40 7.88 1wmvA12 ALA 3 HA 0.00 0.15 0.72 -0.75 4.34 4.46 1wmvA12 ALA 3 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1wmvA12 LYS 4 H 0.00 0.18 0.03 -0.55 8.42 8.07 1wmvA12 LYS 4 HA -0.00 0.22 0.92 -0.75 4.32 4.70 1wmvA12 LYS 4 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1wmvA12 LYS 4 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1wmvA12 LYS 4 HG2 -0.00 0.04 -0.00 -0.04 1.46 1.45 1wmvA12 LYS 4 HG3 -0.00 0.11 -0.18 -0.04 1.46 1.34 1wmvA12 LYS 4 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1wmvA12 LYS 4 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1wmvA12 LYS 4 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1wmvA12 LYS 4 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1wmvA12 ARG 5 H -0.00 0.18 -0.09 -0.55 8.46 8.00 1wmvA12 ARG 5 HA 0.00 0.12 0.61 -0.75 4.34 4.31 1wmvA12 ARG 5 HB2 -0.00 0.06 0.11 -0.04 1.90 2.02 1wmvA12 ARG 5 HB3 -0.00 -0.16 0.06 -0.04 1.80 1.66 1wmvA12 ARG 5 HG2 0.00 0.05 0.08 -0.04 1.67 1.76 1wmvA12 ARG 5 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.56 1wmvA12 ARG 5 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 1wmvA12 ARG 5 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 1wmvA12 LYS 6 H 0.00 0.16 0.18 -0.55 8.42 8.21 1wmvA12 LYS 6 HA 0.00 0.22 0.57 -0.75 4.32 4.35 1wmvA12 LYS 6 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1wmvA12 LYS 6 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1wmvA12 LYS 6 HG2 0.00 0.02 0.04 -0.04 1.46 1.49 1wmvA12 LYS 6 HG3 0.00 0.06 -0.05 -0.04 1.46 1.42 1wmvA12 LYS 6 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 1wmvA12 LYS 6 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1wmvA12 LYS 6 HE2 0.00 0.05 -0.00 -0.04 2.99 2.99 1wmvA12 LYS 6 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1wmvA12 ARG 7 H -0.00 -0.04 -0.37 -0.55 8.46 7.50 1wmvA12 ARG 7 HA -0.01 0.01 0.25 -0.75 4.34 3.84 1wmvA12 ARG 7 HB2 -0.01 0.25 -0.18 -0.04 1.90 1.92 1wmvA12 ARG 7 HB3 -0.01 -0.02 0.25 -0.04 1.80 1.98 1wmvA12 ARG 7 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1wmvA12 ARG 7 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1wmvA12 ARG 7 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1wmvA12 ARG 7 HD3 -0.00 -0.08 -0.43 -0.04 3.22 2.66 1wmvA12 VAL 8 H 0.00 0.07 0.02 -0.55 8.24 7.78 1wmvA12 VAL 8 HA 0.00 0.19 0.59 -0.75 4.13 4.16 1wmvA12 VAL 8 HB 0.01 0.11 -0.29 -0.04 2.12 1.91 1wmvA12 VAL 8 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.68 1wmvA12 VAL 8 HG23 0.03 -0.03 0.08 -0.04 0.95 0.99 1wmvA12 ALA 9 H 0.02 0.22 0.12 -0.55 8.40 8.22 1wmvA12 ALA 9 HA 0.01 0.10 0.51 -0.75 4.34 4.21 1wmvA12 ALA 9 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1wmvA12 GLY 10 H 0.03 0.22 0.03 -0.55 8.43 8.16 1wmvA12 GLY 10 HA2 0.02 0.03 0.33 -0.51 4.01 3.89 1wmvA12 GLY 10 HA3 0.01 0.12 0.49 -0.51 4.01 4.11 1wmvA12 ASP 11 H -0.02 0.53 -0.50 -0.55 8.40 7.85 1wmvA12 ASP 11 HA -0.05 0.08 0.51 -0.75 4.63 4.41 1wmvA12 ASP 11 HB2 -0.04 0.04 0.08 -0.04 2.71 2.75 1wmvA12 ASP 11 HB3 -0.08 -0.07 0.01 -0.04 2.70 2.52 1wmvA12 LEU 12 H -0.07 -0.06 -0.25 -0.55 8.37 7.45 1wmvA12 LEU 12 HA -0.23 0.15 0.57 -0.75 4.35 4.09 1wmvA12 LEU 12 HB2 0.03 0.08 -0.08 -0.04 1.64 1.62 1wmvA12 LEU 12 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1wmvA12 LEU 12 HG -0.25 -0.10 -0.13 -0.04 1.64 1.13 1wmvA12 LEU 12 HD13 0.08 -0.00 -0.29 -0.04 0.93 0.67 1wmvA12 LEU 12 HD23 -1.09 0.01 -0.12 -0.04 0.89 -0.35 1wmvA12 PRO 13 HA 0.11 0.15 0.45 -0.51 4.44 4.64 1wmvA12 PRO 13 HB2 0.56 -0.17 0.02 -0.04 2.28 2.64 1wmvA12 PRO 13 HB3 0.21 0.05 0.17 -0.04 2.02 2.41 1wmvA12 PRO 13 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 1wmvA12 PRO 13 HG3 0.00 0.14 0.10 -0.04 2.03 2.23 1wmvA12 PRO 13 HD2 -0.35 0.02 0.15 -0.04 3.68 3.45 1wmvA12 PRO 13 HD3 -0.24 0.22 0.15 -0.04 3.65 3.75 1wmvA12 TYR 14 H 0.27 0.15 0.17 -0.55 8.29 8.33 1wmvA12 TYR 14 HA 0.06 0.12 0.28 -0.75 4.56 4.27 1wmvA12 TYR 14 HB2 0.04 0.06 0.13 -0.04 3.06 3.24 1wmvA12 TYR 14 HB3 0.05 -0.05 0.19 -0.04 2.98 3.13 1wmvA12 TYR 14 HD2 0.02 -0.03 0.00 -0.04 7.15 7.10 1wmvA12 TYR 14 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 1wmvA12 GLY 15 H 0.14 0.03 -0.14 -0.55 8.43 7.91 1wmvA12 GLY 15 HA2 -0.49 0.16 0.42 -0.51 4.01 3.59 1wmvA12 GLY 15 HA3 -0.22 -0.09 0.32 -0.51 4.01 3.51 1wmvA12 TRP 16 H 0.23 0.16 -0.46 -0.55 7.97 7.36 1wmvA12 TRP 16 HA -0.02 0.06 0.30 -0.75 4.62 4.22 1wmvA12 TRP 16 HB2 -0.06 0.07 -0.01 -0.04 3.23 3.18 1wmvA12 TRP 16 HB3 -0.04 0.03 -0.13 -0.04 3.23 3.05 1wmvA12 TRP 16 HD1 -0.02 -0.11 -0.03 -0.04 7.22 7.02 1wmvA12 TRP 16 HE1 0.00 0.06 0.01 -0.04 10.20 10.24 1wmvA12 TRP 16 HE3 0.06 -0.04 -0.40 -0.04 7.59 7.17 1wmvA12 TRP 16 HZ2 0.00 0.05 -0.01 -0.04 7.44 7.43 1wmvA12 TRP 16 HZ3 0.03 0.26 -0.16 -0.04 7.13 7.22 1wmvA12 TRP 16 HH2 -0.04 0.02 -0.09 -0.04 7.19 7.04 1wmvA12 GLU 17 H 0.20 0.55 0.35 -0.55 8.60 9.16 1wmvA12 GLU 17 HA 0.11 0.15 0.91 -0.75 4.29 4.71 1wmvA12 GLU 17 HB2 0.34 0.13 0.16 -0.04 2.09 2.68 1wmvA12 GLU 17 HB3 0.14 -0.03 -0.07 -0.04 1.99 1.99 1wmvA12 GLU 17 HG2 0.03 -0.04 0.10 -0.04 2.34 2.39 1wmvA12 GLU 17 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1wmvA12 GLN 18 H 0.06 0.18 0.11 -0.55 8.47 8.27 1wmvA12 GLN 18 HA 0.07 0.26 1.08 -0.75 4.36 5.01 1wmvA12 GLN 18 HB2 0.21 -0.04 -0.01 -0.04 2.15 2.26 1wmvA12 GLN 18 HB3 0.05 -0.03 0.17 -0.04 2.02 2.17 1wmvA12 GLN 18 HG2 -0.05 0.02 -0.18 -0.04 2.40 2.15 1wmvA12 GLN 18 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 1wmvA12 GLN 18 HE21 0.11 0.02 -0.05 -0.04 6.97 7.01 1wmvA12 GLN 18 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.69 1wmvA12 GLU 19 H -0.57 0.53 0.28 -0.55 8.60 8.29 1wmvA12 GLU 19 HA -0.24 0.19 0.87 -0.75 4.29 4.36 1wmvA12 GLU 19 HB2 -1.38 0.01 -0.09 -0.04 2.09 0.59 1wmvA12 GLU 19 HB3 -0.25 -0.02 0.09 -0.04 1.99 1.77 1wmvA12 GLU 19 HG2 -0.11 -0.05 -0.38 -0.04 2.34 1.76 1wmvA12 GLU 19 HG3 -0.10 -0.01 -0.14 -0.04 2.34 2.05 1wmvA12 THR 20 H -0.17 0.18 0.14 -0.55 8.28 7.88 1wmvA12 THR 20 HA -0.12 0.22 0.88 -0.75 4.39 4.61 1wmvA12 THR 20 HB 0.01 0.03 -0.11 -0.04 4.32 4.21 1wmvA12 THR 20 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1wmvA12 ASP 21 H 0.22 0.74 0.06 -0.55 8.40 8.88 1wmvA12 ASP 21 HA 0.24 0.22 0.84 -0.75 4.63 5.17 1wmvA12 ASP 21 HB2 0.07 0.02 -0.07 -0.04 2.71 2.70 1wmvA12 ASP 21 HB3 0.39 0.26 0.01 -0.04 2.70 3.32 1wmvA12 GLU 22 H 0.09 0.14 0.10 -0.55 8.60 8.39 1wmvA12 GLU 22 HA 0.05 0.09 0.26 -0.75 4.29 3.93 1wmvA12 GLU 22 HB2 0.02 0.05 0.10 -0.04 2.09 2.23 1wmvA12 GLU 22 HB3 0.02 0.06 0.12 -0.04 1.99 2.15 1wmvA12 GLU 22 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 1wmvA12 GLU 22 HG3 0.05 -0.09 0.13 -0.04 2.34 2.40 1wmvA12 ASN 23 H 0.04 0.09 0.02 -0.55 8.53 8.13 1wmvA12 ASN 23 HA 0.02 0.18 0.42 -0.75 4.76 4.63 1wmvA12 ASN 23 HB2 0.02 -0.03 0.13 -0.04 2.88 2.96 1wmvA12 ASN 23 HB3 0.02 0.05 0.21 -0.04 2.79 3.03 1wmvA12 ASN 23 HD21 0.01 -0.05 0.06 -0.04 7.03 7.02 1wmvA12 ASN 23 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 1wmvA12 GLY 24 H 0.05 0.64 -0.59 -0.55 8.43 7.98 1wmvA12 GLY 24 HA2 0.03 0.04 0.24 -0.51 4.01 3.81 1wmvA12 GLY 24 HA3 0.02 0.09 0.51 -0.51 4.01 4.13 1wmvA12 GLN 25 H 0.07 -0.05 -0.59 -0.55 8.47 7.35 1wmvA12 GLN 25 HA 0.06 0.07 0.42 -0.75 4.36 4.16 1wmvA12 GLN 25 HB2 0.09 -0.03 -0.03 -0.04 2.15 2.13 1wmvA12 GLN 25 HB3 0.21 -0.14 -0.01 -0.04 2.02 2.03 1wmvA12 GLN 25 HG2 0.33 0.14 -0.15 -0.04 2.40 2.68 1wmvA12 GLN 25 HG3 0.11 0.03 0.03 -0.04 2.39 2.52 1wmvA12 GLN 25 HE21 0.13 -0.11 -0.06 -0.04 6.97 6.90 1wmvA12 GLN 25 HE22 -0.12 0.01 -0.02 -0.04 7.69 7.52 1wmvA12 VAL 26 H 0.00 0.11 0.26 -0.55 8.24 8.07 1wmvA12 VAL 26 HA -0.15 0.19 0.72 -0.75 4.13 4.14 1wmvA12 VAL 26 HB -0.08 0.03 0.15 -0.04 2.12 2.18 1wmvA12 VAL 26 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.56 1wmvA12 VAL 26 HG23 -0.23 0.06 0.04 -0.04 0.95 0.78 1wmvA12 PHE 27 H -0.66 0.57 0.31 -0.55 8.34 8.01 1wmvA12 PHE 27 HA -0.80 0.10 0.52 -0.75 4.62 3.69 1wmvA12 PHE 27 HB2 -0.74 0.12 -0.16 -0.04 3.15 2.33 1wmvA12 PHE 27 HB3 -0.96 0.05 -0.24 -0.04 3.06 1.88 1wmvA12 PHE 27 HD2 -0.28 0.10 -0.41 -0.04 7.28 6.65 1wmvA12 PHE 27 HE2 -0.10 0.02 -0.58 -0.04 7.38 6.67 1wmvA12 PHE 27 HZ -0.07 0.03 -0.20 -0.04 7.32 7.04 1wmvA12 PHE 28 H -0.14 0.83 0.37 -0.55 8.34 8.85 1wmvA12 PHE 28 HA 0.01 0.37 1.21 -0.75 4.62 5.46 1wmvA12 PHE 28 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.18 1wmvA12 PHE 28 HB3 0.18 -0.03 0.02 -0.04 3.06 3.19 1wmvA12 PHE 28 HD2 -0.15 0.15 -0.11 -0.04 7.28 7.13 1wmvA12 PHE 28 HE2 -0.10 -0.04 -0.28 -0.04 7.38 6.92 1wmvA12 PHE 28 HZ -0.07 -0.00 -0.15 -0.04 7.32 7.06 1wmvA12 VAL 29 H 0.28 0.68 0.38 -0.55 8.24 9.03 1wmvA12 VAL 29 HA 0.04 0.37 1.28 -0.75 4.13 5.07 1wmvA12 VAL 29 HB 0.06 -0.01 -0.03 -0.04 2.12 2.10 1wmvA12 VAL 29 HG13 0.06 0.02 -0.06 -0.04 0.97 0.95 1wmvA12 VAL 29 HG23 -0.51 -0.01 -0.39 -0.04 0.95 0.00 1wmvA12 ASP 30 H -0.88 0.63 0.30 -0.55 8.40 7.89 1wmvA12 ASP 30 HA -0.94 0.16 0.44 -0.75 4.63 3.53 1wmvA12 ASP 30 HB2 -2.99 0.12 0.07 -0.04 2.71 -0.13 1wmvA12 ASP 30 HB3 -0.88 -0.10 0.19 -0.04 2.70 1.87 1wmvA12 HIS 31 H -0.25 0.94 0.38 -0.55 8.41 8.93 1wmvA12 HIS 31 HA -0.16 0.13 0.57 -0.75 4.63 4.43 1wmvA12 HIS 31 HB2 -0.19 0.13 0.18 -0.04 3.26 3.34 1wmvA12 HIS 31 HB3 -0.12 -0.00 0.14 -0.04 3.20 3.17 1wmvA12 HIS 31 HD2 -0.10 0.10 0.07 -0.04 6.97 7.00 1wmvA12 HIS 31 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1wmvA12 ILE 32 H -0.23 -0.07 -0.13 -0.55 8.25 7.26 1wmvA12 ILE 32 HA -0.04 0.27 0.85 -0.75 4.18 4.51 1wmvA12 ILE 32 HB -0.08 -0.09 0.08 -0.04 1.89 1.76 1wmvA12 ILE 32 HG12 -0.18 -0.09 0.05 -0.04 1.49 1.23 1wmvA12 ILE 32 HG13 0.06 -0.03 0.01 -0.04 1.21 1.21 1wmvA12 ILE 32 HG23 0.05 0.02 -0.01 -0.04 0.93 0.95 1wmvA12 ILE 32 HD13 0.06 0.04 -0.07 -0.04 0.88 0.88 1wmvA12 ASN 33 H -0.24 -0.10 -0.07 -0.55 8.53 7.57 1wmvA12 ASN 33 HA -0.07 0.24 0.69 -0.75 4.76 4.88 1wmvA12 ASN 33 HB2 -0.22 -0.10 0.03 -0.04 2.88 2.55 1wmvA12 ASN 33 HB3 -0.07 0.09 0.05 -0.04 2.79 2.83 1wmvA12 ASN 33 HD21 -0.10 -0.08 -0.00 -0.04 7.03 6.80 1wmvA12 ASN 33 HD22 0.03 0.04 -0.03 -0.04 7.74 7.73 1wmvA12 LYS 34 H -0.23 -0.03 -0.33 -0.55 8.42 7.28 1wmvA12 LYS 34 HA -0.19 0.11 0.31 -0.75 4.32 3.79 1wmvA12 LYS 34 HB2 -0.07 0.06 -0.62 -0.04 1.87 1.20 1wmvA12 LYS 34 HB3 -0.07 -0.02 0.20 -0.04 1.79 1.86 1wmvA12 LYS 34 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.29 1wmvA12 LYS 34 HG3 -0.06 -0.03 -0.02 -0.04 1.46 1.30 1wmvA12 LYS 34 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.49 1wmvA12 LYS 34 HD3 -0.07 -0.00 -0.41 -0.04 1.68 1.16 1wmvA12 LYS 34 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.85 1wmvA12 LYS 34 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 1wmvA12 ARG 35 H -0.34 0.15 0.12 -0.55 8.46 7.83 1wmvA12 ARG 35 HA -0.06 0.24 0.94 -0.75 4.34 4.70 1wmvA12 ARG 35 HB2 0.06 0.03 -0.06 -0.04 1.90 1.90 1wmvA12 ARG 35 HB3 -0.02 0.14 -0.07 -0.04 1.80 1.82 1wmvA12 ARG 35 HG2 -0.52 -0.19 0.10 -0.04 1.67 1.02 1wmvA12 ARG 35 HG3 -0.07 0.00 -0.06 -0.04 1.67 1.50 1wmvA12 ARG 35 HD2 0.03 0.13 -0.07 -0.04 3.22 3.27 1wmvA12 ARG 35 HD3 -0.15 -0.10 -0.15 -0.04 3.22 2.77 1wmvA12 THR 36 H 0.00 0.24 0.13 -0.55 8.28 8.11 1wmvA12 THR 36 HA 0.10 0.20 1.01 -0.75 4.39 4.95 1wmvA12 THR 36 HB -0.13 -0.01 -0.08 -0.04 4.32 4.06 1wmvA12 THR 36 HG23 0.04 0.00 -0.14 -0.04 1.22 1.09 1wmvA12 THR 37 H 0.30 0.96 0.37 -0.55 8.28 9.36 1wmvA12 THR 37 HA 0.15 0.17 1.01 -0.75 4.39 4.97 1wmvA12 THR 37 HB 0.20 0.02 -0.10 -0.04 4.32 4.40 1wmvA12 THR 37 HG23 0.07 0.13 0.10 -0.04 1.22 1.48 1wmvA12 TYR 38 H 0.27 0.19 0.14 -0.55 8.29 8.33 1wmvA12 TYR 38 HA 0.01 0.16 0.79 -0.75 4.56 4.76 1wmvA12 TYR 38 HB2 -0.01 -0.03 0.08 -0.04 3.06 3.07 1wmvA12 TYR 38 HB3 -0.01 0.04 0.15 -0.04 2.98 3.12 1wmvA12 TYR 38 HD2 -0.04 0.04 -0.07 -0.04 7.15 7.04 1wmvA12 TYR 38 HE2 -0.17 -0.01 -0.11 -0.04 6.85 6.51 1wmvA12 LEU 39 H 0.07 0.02 -0.27 -0.55 8.37 7.64 1wmvA12 LEU 39 HA 0.09 0.24 0.90 -0.75 4.35 4.83 1wmvA12 LEU 39 HB2 0.12 -0.01 -0.08 -0.04 1.64 1.63 1wmvA12 LEU 39 HB3 0.05 0.02 -0.10 -0.04 1.64 1.58 1wmvA12 LEU 39 HG 0.10 -0.09 0.16 -0.04 1.64 1.76 1wmvA12 LEU 39 HD13 0.11 0.02 -0.01 -0.04 0.93 1.01 1wmvA12 LEU 39 HD23 0.21 0.01 -0.04 -0.04 0.89 1.03 1wmvA12 ASP 40 H 0.08 0.13 0.11 -0.55 8.40 8.17 1wmvA12 ASP 40 HA -0.05 0.19 0.41 -0.75 4.63 4.42 1wmvA12 ASP 40 HB2 0.03 0.10 0.08 -0.04 2.71 2.88 1wmvA12 ASP 40 HB3 0.01 -0.02 0.19 -0.04 2.70 2.85 1wmvA12 PRO 41 HA -0.89 0.10 0.49 -0.51 4.44 3.63 1wmvA12 PRO 41 HB2 -1.12 0.06 0.19 -0.04 2.28 1.36 1wmvA12 PRO 41 HB3 -1.15 0.02 0.07 -0.04 2.02 0.93 1wmvA12 PRO 41 HG2 -1.74 -0.01 0.02 -0.04 2.03 0.26 1wmvA12 PRO 41 HG3 -1.12 0.10 0.06 -0.04 2.03 1.04 1wmvA12 PRO 41 HD2 -0.82 0.10 0.05 -0.04 3.68 2.97 1wmvA12 PRO 41 HD3 -0.54 0.20 0.25 -0.04 3.65 3.53 1wmvA12 ARG 42 H -0.18 -0.03 -0.68 -0.55 8.46 7.02 1wmvA12 ARG 42 HA -0.11 0.33 0.89 -0.75 4.34 4.70 1wmvA12 ARG 42 HB2 -0.14 -0.10 -0.00 -0.04 1.90 1.62 1wmvA12 ARG 42 HB3 -0.10 0.06 -0.04 -0.04 1.80 1.69 1wmvA12 ARG 42 HG2 -0.33 -0.01 -0.36 -0.04 1.67 0.93 1wmvA12 ARG 42 HG3 -0.27 -0.02 -0.11 -0.04 1.67 1.23 1wmvA12 ARG 42 HD2 -0.17 0.17 0.03 -0.04 3.22 3.20 1wmvA12 ARG 42 HD3 -0.12 -0.02 -0.01 -0.04 3.22 3.04 1wmvA12 LEU 43 H -0.00 -0.02 -0.01 -0.55 8.37 7.79 1wmvA12 LEU 43 HA 0.01 0.12 0.34 -0.75 4.35 4.06 1wmvA12 LEU 43 HB2 0.10 -0.10 0.20 -0.04 1.64 1.80 1wmvA12 LEU 43 HB3 0.04 0.07 0.04 -0.04 1.64 1.75 1wmvA12 LEU 43 HG 0.00 -0.08 0.08 -0.04 1.64 1.60 1wmvA12 LEU 43 HD13 0.05 0.01 0.07 -0.04 0.93 1.02 1wmvA12 LEU 43 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1wmvA12 ALA 44 H 0.16 0.13 -0.01 -0.55 8.40 8.13 1wmvA12 ALA 44 HA -0.02 0.25 0.69 -0.75 4.34 4.50 1wmvA12 ALA 44 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 1wmvA12 PHE 45 H 0.21 0.09 -0.78 -0.55 8.34 7.30 1wmvA12 PHE 45 HA 0.01 0.17 0.65 -0.75 4.62 4.69 1wmvA12 PHE 45 HB2 -0.10 -0.13 -0.21 -0.04 3.15 2.68 1wmvA12 PHE 45 HB3 -0.02 0.06 0.01 -0.04 3.06 3.08 1wmvA12 PHE 45 HD2 0.02 -0.07 -0.09 -0.04 7.28 7.10 1wmvA12 PHE 45 HE2 0.05 -0.01 -0.11 -0.04 7.38 7.28 1wmvA12 PHE 45 HZ 0.05 -0.00 -0.11 -0.04 7.32 7.22 1wmvA12 THR 46 H 0.01 0.25 -0.37 -0.55 8.28 7.62 1wmvA12 THR 46 HA 0.05 0.16 0.50 -0.75 4.39 4.34 1wmvA12 THR 46 HB 0.02 -0.04 0.09 -0.04 4.32 4.35 1wmvA12 THR 46 HG23 0.02 0.02 -0.01 -0.04 1.22 1.20 1wmvA12 VAL 47 H 0.03 0.16 0.03 -0.55 8.24 7.91 1wmvA12 VAL 47 HA 0.10 0.20 0.86 -0.75 4.13 4.54 1wmvA12 VAL 47 HB 0.05 0.06 -0.01 -0.04 2.12 2.17 1wmvA12 VAL 47 HG13 0.03 -0.01 0.09 -0.04 0.97 1.03 1wmvA12 VAL 47 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 1wmvA12 ASP 48 H 0.14 0.23 -0.10 -0.55 8.40 8.13 1wmvA12 ASP 48 HA 0.06 0.20 0.69 -0.75 4.63 4.83 1wmvA12 ASP 48 HB2 0.28 -0.00 -0.11 -0.04 2.71 2.83 1wmvA12 ASP 48 HB3 0.24 0.01 0.15 -0.04 2.70 3.06 1wmvA12 ASP 49 H 0.05 0.32 -0.27 -0.55 8.40 7.95 1wmvA12 ASP 49 HA 0.05 0.18 0.86 -0.75 4.63 4.97 1wmvA12 ASP 49 HB2 0.04 -0.03 -0.02 -0.04 2.71 2.66 1wmvA12 ASP 49 HB3 0.03 0.01 0.14 -0.04 2.70 2.85 1wmvA12 ASN 50 H 0.05 0.44 -0.16 -0.55 8.53 8.32 1wmvA12 ASN 50 HA 0.02 0.09 0.32 -0.75 4.76 4.44 1wmvA12 ASN 50 HB2 0.02 -0.05 -0.48 -0.04 2.88 2.33 1wmvA12 ASN 50 HB3 0.02 -0.01 -0.24 -0.04 2.79 2.52 1wmvA12 ASN 50 HD21 0.02 0.50 0.37 -0.04 7.03 7.87 1wmvA12 ASN 50 HD22 0.01 -0.08 0.08 -0.04 7.74 7.71 1wmvA12 PRO 51 HA 0.04 0.09 0.50 -0.51 4.44 4.56 1wmvA12 PRO 51 HB2 0.02 0.03 0.08 -0.04 2.28 2.38 1wmvA12 PRO 51 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 1wmvA12 PRO 51 HG2 0.02 0.02 0.12 -0.04 2.03 2.14 1wmvA12 PRO 51 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1wmvA12 PRO 51 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 1wmvA12 PRO 51 HD3 0.02 0.13 0.10 -0.04 3.65 3.86 1wmvA12 THR 52 H 0.07 0.28 0.24 -0.55 8.28 8.33 1wmvA12 THR 52 HA 0.07 0.00 0.41 -0.75 4.39 4.11 1wmvA12 THR 52 HB 0.16 -0.01 0.00 -0.04 4.32 4.42 1wmvA12 THR 52 HG23 0.21 -0.01 -0.05 -0.04 1.22 1.33 1wmvA12 LYS 53 H 0.05 0.12 0.20 -0.55 8.42 8.23 1wmvA12 LYS 53 HA 0.04 0.15 0.59 -0.75 4.32 4.34 1wmvA12 LYS 53 HB2 0.02 0.03 0.15 -0.04 1.87 2.03 1wmvA12 LYS 53 HB3 0.03 -0.05 0.06 -0.04 1.79 1.78 1wmvA12 LYS 53 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1wmvA12 LYS 53 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1wmvA12 LYS 53 HD2 0.02 0.18 -0.07 -0.04 1.69 1.77 1wmvA12 LYS 53 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1wmvA12 LYS 53 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.86 1wmvA12 LYS 53 HE3 0.02 -0.09 -0.12 -0.04 2.99 2.77 1wmvA12 PRO 54 HA 0.06 0.10 0.33 -0.51 4.44 4.42 1wmvA12 PRO 54 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 1wmvA12 PRO 54 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 1wmvA12 PRO 54 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1wmvA12 PRO 54 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 1wmvA12 PRO 54 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 1wmvA12 PRO 54 HD3 0.04 0.29 0.22 -0.04 3.65 4.17