============================================================================= 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 -3.061 -16.354 2.381 -99.200 -91.000 TRP 16 1.040 -0.742 -10.282 -4.560 -99.200 -91.000 TRP6 16 1.020 0.294 -8.250 -5.142 -99.200 -91.000 PHE 27 1.000 -4.155 0.572 -3.120 -99.200 -91.000 PHE 28 1.000 -5.402 -5.325 -8.243 -99.200 -91.000 HIS 31 0.900 -2.573 -5.945 3.372 -99.200 -91.000 TYR 38 0.840 -1.977 2.787 -7.229 -99.200 -91.000 PHE 45 1.000 4.215 -8.315 -12.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmvA2 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 1wmvA2 GLY 1 HA3 -0.00 -0.08 0.21 -0.51 4.01 3.62 1wmvA2 SER 2 H -0.01 0.13 0.13 -0.55 8.46 8.16 1wmvA2 SER 2 HA -0.00 0.14 0.94 -0.75 4.49 4.81 1wmvA2 SER 2 HB2 -0.01 0.07 0.01 -0.04 3.95 3.99 1wmvA2 SER 2 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.91 1wmvA2 ALA 3 H -0.01 0.06 0.06 -0.55 8.40 7.97 1wmvA2 ALA 3 HA -0.01 0.21 0.68 -0.75 4.34 4.46 1wmvA2 ALA 3 HB3 -0.01 -0.03 0.16 -0.04 1.41 1.48 1wmvA2 LYS 4 H -0.01 0.32 0.18 -0.55 8.42 8.37 1wmvA2 LYS 4 HA -0.01 0.07 0.46 -0.75 4.32 4.10 1wmvA2 LYS 4 HB2 -0.01 0.03 -0.37 -0.04 1.87 1.48 1wmvA2 LYS 4 HB3 -0.01 -0.02 -0.18 -0.04 1.79 1.53 1wmvA2 LYS 4 HG2 -0.01 -0.16 0.10 -0.04 1.46 1.35 1wmvA2 LYS 4 HG3 -0.01 0.17 0.16 -0.04 1.46 1.74 1wmvA2 LYS 4 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 1wmvA2 LYS 4 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1wmvA2 LYS 4 HE2 -0.02 0.05 -0.15 -0.04 2.99 2.84 1wmvA2 LYS 4 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1wmvA2 ARG 5 H -0.00 0.11 0.10 -0.55 8.46 8.11 1wmvA2 ARG 5 HA 0.00 0.18 0.64 -0.75 4.34 4.41 1wmvA2 ARG 5 HB2 0.00 -0.00 0.22 -0.04 1.90 2.07 1wmvA2 ARG 5 HB3 0.00 -0.09 0.09 -0.04 1.80 1.77 1wmvA2 ARG 5 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 1wmvA2 ARG 5 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 1wmvA2 ARG 5 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 1wmvA2 ARG 5 HD3 0.00 0.03 -0.01 -0.04 3.22 3.21 1wmvA2 LYS 6 H 0.00 0.07 0.09 -0.55 8.42 8.03 1wmvA2 LYS 6 HA 0.00 -0.02 0.33 -0.75 4.32 3.87 1wmvA2 LYS 6 HB2 -0.01 -0.09 -0.34 -0.04 1.87 1.39 1wmvA2 LYS 6 HB3 -0.01 0.16 0.06 -0.04 1.79 1.96 1wmvA2 LYS 6 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.45 1wmvA2 LYS 6 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 1wmvA2 LYS 6 HD2 -0.01 0.01 0.12 -0.04 1.69 1.77 1wmvA2 LYS 6 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 1wmvA2 LYS 6 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1wmvA2 LYS 6 HE3 -0.04 0.05 0.05 -0.04 2.99 3.00 1wmvA2 ARG 7 H 0.01 -0.01 -0.36 -0.55 8.46 7.55 1wmvA2 ARG 7 HA 0.03 0.22 0.71 -0.75 4.34 4.55 1wmvA2 ARG 7 HB2 0.02 -0.00 -0.10 -0.04 1.90 1.78 1wmvA2 ARG 7 HB3 0.02 -0.02 0.17 -0.04 1.80 1.93 1wmvA2 ARG 7 HG2 0.06 -0.04 0.05 -0.04 1.67 1.69 1wmvA2 ARG 7 HG3 0.04 0.20 -0.15 -0.04 1.67 1.72 1wmvA2 ARG 7 HD2 0.05 0.02 0.00 -0.04 3.22 3.25 1wmvA2 ARG 7 HD3 0.02 -0.03 0.00 -0.04 3.22 3.18 1wmvA2 VAL 8 H 0.01 0.07 -0.10 -0.55 8.24 7.67 1wmvA2 VAL 8 HA 0.01 0.23 0.87 -0.75 4.13 4.49 1wmvA2 VAL 8 HB 0.01 -0.01 0.11 -0.04 2.12 2.18 1wmvA2 VAL 8 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 1wmvA2 VAL 8 HG23 0.01 -0.05 -0.05 -0.04 0.95 0.82 1wmvA2 ALA 9 H 0.01 0.08 0.08 -0.55 8.40 8.03 1wmvA2 ALA 9 HA 0.01 0.20 0.77 -0.75 4.34 4.56 1wmvA2 ALA 9 HB3 0.01 -0.00 -0.07 -0.04 1.41 1.30 1wmvA2 GLY 10 H 0.02 0.27 0.02 -0.55 8.43 8.19 1wmvA2 GLY 10 HA2 0.01 0.06 0.75 -0.51 4.01 4.32 1wmvA2 GLY 10 HA3 0.03 0.13 0.28 -0.51 4.01 3.94 1wmvA2 ASP 11 H -0.01 0.10 0.06 -0.55 8.40 8.01 1wmvA2 ASP 11 HA -0.03 0.09 0.46 -0.75 4.63 4.39 1wmvA2 ASP 11 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1wmvA2 ASP 11 HB3 -0.10 -0.00 -0.04 -0.04 2.70 2.52 1wmvA2 LEU 12 H -0.06 -0.04 -0.06 -0.55 8.37 7.66 1wmvA2 LEU 12 HA -0.22 0.09 0.49 -0.75 4.35 3.96 1wmvA2 LEU 12 HB2 0.04 0.14 -0.12 -0.04 1.64 1.66 1wmvA2 LEU 12 HB3 -0.18 -0.02 0.05 -0.04 1.64 1.45 1wmvA2 LEU 12 HG -0.29 -0.10 -0.07 -0.04 1.64 1.13 1wmvA2 LEU 12 HD13 0.12 -0.01 -0.27 -0.04 0.93 0.72 1wmvA2 LEU 12 HD23 -1.22 0.00 -0.08 -0.04 0.89 -0.45 1wmvA2 PRO 13 HA 0.11 0.15 0.51 -0.51 4.44 4.70 1wmvA2 PRO 13 HB2 0.56 -0.15 -0.01 -0.04 2.28 2.63 1wmvA2 PRO 13 HB3 0.20 0.07 0.14 -0.04 2.02 2.39 1wmvA2 PRO 13 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 1wmvA2 PRO 13 HG3 -0.01 0.14 0.06 -0.04 2.03 2.18 1wmvA2 PRO 13 HD2 -0.39 0.02 0.13 -0.04 3.68 3.40 1wmvA2 PRO 13 HD3 -0.25 0.16 0.12 -0.04 3.65 3.64 1wmvA2 TYR 14 H 0.26 0.15 0.15 -0.55 8.29 8.29 1wmvA2 TYR 14 HA 0.06 0.16 0.21 -0.75 4.56 4.24 1wmvA2 TYR 14 HB2 0.03 0.06 0.10 -0.04 3.06 3.21 1wmvA2 TYR 14 HB3 0.05 -0.06 0.16 -0.04 2.98 3.09 1wmvA2 TYR 14 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.07 1wmvA2 TYR 14 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 1wmvA2 GLY 15 H 0.15 0.01 -0.24 -0.55 8.43 7.80 1wmvA2 GLY 15 HA2 -0.44 0.14 0.49 -0.51 4.01 3.69 1wmvA2 GLY 15 HA3 -0.18 -0.08 0.29 -0.51 4.01 3.53 1wmvA2 TRP 16 H 0.25 0.25 -0.39 -0.55 7.97 7.53 1wmvA2 TRP 16 HA -0.02 0.10 0.48 -0.75 4.62 4.42 1wmvA2 TRP 16 HB2 -0.06 0.11 -0.02 -0.04 3.23 3.22 1wmvA2 TRP 16 HB3 -0.02 -0.02 -0.13 -0.04 3.23 3.01 1wmvA2 TRP 16 HD1 -0.03 -0.08 -0.05 -0.04 7.22 7.02 1wmvA2 TRP 16 HE1 -0.03 0.06 -0.03 -0.04 10.20 10.16 1wmvA2 TRP 16 HE3 0.07 -0.07 -0.45 -0.04 7.59 7.10 1wmvA2 TRP 16 HZ2 -0.11 0.04 -0.01 -0.04 7.44 7.32 1wmvA2 TRP 16 HZ3 0.04 0.26 -0.09 -0.04 7.13 7.31 1wmvA2 TRP 16 HH2 -0.10 0.00 -0.06 -0.04 7.19 7.00 1wmvA2 GLU 17 H 0.23 0.48 0.31 -0.55 8.60 9.07 1wmvA2 GLU 17 HA 0.11 0.18 0.86 -0.75 4.29 4.68 1wmvA2 GLU 17 HB2 0.34 0.07 0.15 -0.04 2.09 2.61 1wmvA2 GLU 17 HB3 0.10 -0.02 -0.06 -0.04 1.99 1.98 1wmvA2 GLU 17 HG2 0.04 0.17 -0.13 -0.04 2.34 2.39 1wmvA2 GLU 17 HG3 -0.06 -0.01 -0.03 -0.04 2.34 2.20 1wmvA2 GLN 18 H 0.07 0.19 0.11 -0.55 8.47 8.29 1wmvA2 GLN 18 HA 0.20 0.20 0.89 -0.75 4.36 4.90 1wmvA2 GLN 18 HB2 0.17 -0.07 0.07 -0.04 2.15 2.27 1wmvA2 GLN 18 HB3 0.06 -0.00 0.23 -0.04 2.02 2.26 1wmvA2 GLN 18 HG2 0.04 0.02 -0.10 -0.04 2.40 2.32 1wmvA2 GLN 18 HG3 0.29 0.05 -0.05 -0.04 2.39 2.64 1wmvA2 GLN 18 HE21 0.37 0.02 -0.08 -0.04 6.97 7.24 1wmvA2 GLN 18 HE22 0.17 -0.01 -0.05 -0.04 7.69 7.76 1wmvA2 GLU 19 H -0.45 0.61 0.39 -0.55 8.60 8.60 1wmvA2 GLU 19 HA -0.23 0.16 0.79 -0.75 4.29 4.26 1wmvA2 GLU 19 HB2 -1.51 -0.02 -0.10 -0.04 2.09 0.42 1wmvA2 GLU 19 HB3 -0.27 0.01 0.05 -0.04 1.99 1.74 1wmvA2 GLU 19 HG2 -0.18 -0.09 -0.35 -0.04 2.34 1.69 1wmvA2 GLU 19 HG3 -0.22 -0.01 -0.07 -0.04 2.34 2.00 1wmvA2 THR 20 H -0.15 0.21 0.16 -0.55 8.28 7.95 1wmvA2 THR 20 HA -0.04 0.21 0.94 -0.75 4.39 4.75 1wmvA2 THR 20 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 1wmvA2 THR 20 HG23 0.04 -0.00 -0.28 -0.04 1.22 0.94 1wmvA2 ASP 21 H 0.28 0.60 0.18 -0.55 8.40 8.91 1wmvA2 ASP 21 HA 0.25 0.19 0.56 -0.75 4.63 4.87 1wmvA2 ASP 21 HB2 0.05 0.03 0.16 -0.04 2.71 2.90 1wmvA2 ASP 21 HB3 0.18 0.19 0.12 -0.04 2.70 3.15 1wmvA2 GLU 22 H 0.07 0.15 0.17 -0.55 8.60 8.43 1wmvA2 GLU 22 HA 0.05 0.17 0.36 -0.75 4.29 4.12 1wmvA2 GLU 22 HB2 0.02 0.06 -0.01 -0.04 2.09 2.12 1wmvA2 GLU 22 HB3 0.03 0.05 0.10 -0.04 1.99 2.13 1wmvA2 GLU 22 HG2 0.03 -0.18 0.21 -0.04 2.34 2.36 1wmvA2 GLU 22 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1wmvA2 ASN 23 H 0.05 -0.04 -0.14 -0.55 8.53 7.86 1wmvA2 ASN 23 HA 0.02 0.17 0.54 -0.75 4.76 4.74 1wmvA2 ASN 23 HB2 0.05 -0.12 0.05 -0.04 2.88 2.82 1wmvA2 ASN 23 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 1wmvA2 ASN 23 HD21 0.02 -0.11 0.06 -0.04 7.03 6.96 1wmvA2 ASN 23 HD22 -0.00 0.05 0.00 -0.04 7.74 7.75 1wmvA2 GLY 24 H 0.07 -0.11 -0.34 -0.55 8.43 7.51 1wmvA2 GLY 24 HA2 0.05 0.13 0.13 -0.51 4.01 3.81 1wmvA2 GLY 24 HA3 0.04 0.23 0.81 -0.51 4.01 4.58 1wmvA2 GLN 25 H 0.11 -0.15 0.04 -0.55 8.47 7.92 1wmvA2 GLN 25 HA 0.07 0.21 0.92 -0.75 4.36 4.81 1wmvA2 GLN 25 HB2 0.27 -0.05 0.05 -0.04 2.15 2.39 1wmvA2 GLN 25 HB3 0.14 0.11 0.09 -0.04 2.02 2.32 1wmvA2 GLN 25 HG2 0.06 0.09 -0.07 -0.04 2.40 2.43 1wmvA2 GLN 25 HG3 0.07 -0.15 -0.17 -0.04 2.39 2.10 1wmvA2 GLN 25 HE21 -0.07 -0.00 -0.01 -0.04 6.97 6.85 1wmvA2 GLN 25 HE22 0.00 0.05 -0.01 -0.04 7.69 7.68 1wmvA2 VAL 26 H 0.02 0.14 0.17 -0.55 8.24 8.02 1wmvA2 VAL 26 HA -0.10 0.19 0.81 -0.75 4.13 4.28 1wmvA2 VAL 26 HB -0.04 -0.02 0.09 -0.04 2.12 2.10 1wmvA2 VAL 26 HG13 -0.17 -0.01 -0.19 -0.04 0.97 0.55 1wmvA2 VAL 26 HG23 -0.14 0.04 -0.09 -0.04 0.95 0.72 1wmvA2 PHE 27 H -0.57 0.87 0.42 -0.55 8.34 8.49 1wmvA2 PHE 27 HA -0.86 0.11 0.64 -0.75 4.62 3.75 1wmvA2 PHE 27 HB2 -0.84 0.06 -0.15 -0.04 3.15 2.18 1wmvA2 PHE 27 HB3 -1.27 0.03 -0.26 -0.04 3.06 1.52 1wmvA2 PHE 27 HD2 -0.28 0.08 -0.31 -0.04 7.28 6.73 1wmvA2 PHE 27 HE2 -0.09 -0.01 -0.47 -0.04 7.38 6.76 1wmvA2 PHE 27 HZ -0.06 0.03 -0.20 -0.04 7.32 7.05 1wmvA2 PHE 28 H -0.18 0.88 0.40 -0.55 8.34 8.89 1wmvA2 PHE 28 HA 0.01 0.35 1.20 -0.75 4.62 5.42 1wmvA2 PHE 28 HB2 -0.02 0.01 0.15 -0.04 3.15 3.25 1wmvA2 PHE 28 HB3 0.14 -0.05 -0.00 -0.04 3.06 3.12 1wmvA2 PHE 28 HD2 -0.10 0.18 -0.12 -0.04 7.28 7.20 1wmvA2 PHE 28 HE2 -0.05 -0.06 -0.33 -0.04 7.38 6.90 1wmvA2 PHE 28 HZ -0.04 0.00 -0.16 -0.04 7.32 7.09 1wmvA2 VAL 29 H 0.25 0.60 0.38 -0.55 8.24 8.92 1wmvA2 VAL 29 HA 0.08 0.49 1.25 -0.75 4.13 5.20 1wmvA2 VAL 29 HB 0.06 -0.02 -0.07 -0.04 2.12 2.05 1wmvA2 VAL 29 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 1wmvA2 VAL 29 HG23 -0.59 0.01 -0.44 -0.04 0.95 -0.12 1wmvA2 ASP 30 H -0.92 0.66 0.27 -0.55 8.40 7.86 1wmvA2 ASP 30 HA -0.87 0.23 0.58 -0.75 4.63 3.82 1wmvA2 ASP 30 HB2 -2.44 0.11 0.09 -0.04 2.71 0.43 1wmvA2 ASP 30 HB3 -0.81 -0.18 0.12 -0.04 2.70 1.79 1wmvA2 HIS 31 H -0.23 0.88 0.35 -0.55 8.41 8.86 1wmvA2 HIS 31 HA -0.15 0.13 0.50 -0.75 4.63 4.36 1wmvA2 HIS 31 HB2 -0.17 0.15 0.15 -0.04 3.26 3.35 1wmvA2 HIS 31 HB3 -0.12 0.00 0.13 -0.04 3.20 3.18 1wmvA2 HIS 31 HD2 -0.08 0.07 0.02 -0.04 6.97 6.93 1wmvA2 HIS 31 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1wmvA2 ILE 32 H -0.23 -0.08 -0.24 -0.55 8.25 7.16 1wmvA2 ILE 32 HA -0.06 0.29 0.92 -0.75 4.18 4.58 1wmvA2 ILE 32 HB -0.11 -0.10 0.10 -0.04 1.89 1.74 1wmvA2 ILE 32 HG12 -0.04 0.10 -0.04 -0.04 1.49 1.47 1wmvA2 ILE 32 HG13 -0.14 -0.09 -0.07 -0.04 1.21 0.88 1wmvA2 ILE 32 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 1wmvA2 ILE 32 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1wmvA2 ASN 33 H -0.25 -0.04 -0.01 -0.55 8.53 7.69 1wmvA2 ASN 33 HA -0.09 0.22 0.52 -0.75 4.76 4.65 1wmvA2 ASN 33 HB2 -0.26 -0.09 0.06 -0.04 2.88 2.55 1wmvA2 ASN 33 HB3 -0.11 0.06 0.12 -0.04 2.79 2.83 1wmvA2 ASN 33 HD21 -0.17 -0.08 0.03 -0.04 7.03 6.77 1wmvA2 ASN 33 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.71 1wmvA2 LYS 34 H -0.20 -0.04 -0.74 -0.55 8.42 6.88 1wmvA2 LYS 34 HA -0.21 0.21 0.26 -0.75 4.32 3.83 1wmvA2 LYS 34 HB2 -0.08 -0.04 0.12 -0.04 1.87 1.82 1wmvA2 LYS 34 HB3 -0.09 0.04 -0.08 -0.04 1.79 1.63 1wmvA2 LYS 34 HG2 -0.08 0.33 -0.40 -0.04 1.46 1.28 1wmvA2 LYS 34 HG3 -0.05 -0.05 -0.04 -0.04 1.46 1.28 1wmvA2 LYS 34 HD2 -0.05 0.00 -0.13 -0.04 1.69 1.47 1wmvA2 LYS 34 HD3 -0.07 0.07 -0.34 -0.04 1.68 1.30 1wmvA2 LYS 34 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.82 1wmvA2 LYS 34 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1wmvA2 ARG 35 H -0.38 0.06 -0.06 -0.55 8.46 7.53 1wmvA2 ARG 35 HA -0.07 0.23 1.02 -0.75 4.34 4.77 1wmvA2 ARG 35 HB2 -0.14 -0.11 0.05 -0.04 1.90 1.66 1wmvA2 ARG 35 HB3 0.00 0.05 0.03 -0.04 1.80 1.84 1wmvA2 ARG 35 HG2 -0.09 0.23 -0.17 -0.04 1.67 1.60 1wmvA2 ARG 35 HG3 -0.27 -0.20 -0.25 -0.04 1.67 0.91 1wmvA2 ARG 35 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.13 1wmvA2 ARG 35 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.13 1wmvA2 THR 36 H 0.01 0.24 0.13 -0.55 8.28 8.11 1wmvA2 THR 36 HA 0.16 0.22 1.00 -0.75 4.39 5.02 1wmvA2 THR 36 HB -0.02 -0.02 -0.03 -0.04 4.32 4.21 1wmvA2 THR 36 HG23 0.11 -0.00 -0.13 -0.04 1.22 1.15 1wmvA2 THR 37 H 0.34 0.97 0.41 -0.55 8.28 9.45 1wmvA2 THR 37 HA 0.19 0.17 1.05 -0.75 4.39 5.05 1wmvA2 THR 37 HB 0.17 0.03 -0.10 -0.04 4.32 4.38 1wmvA2 THR 37 HG23 0.19 0.11 0.12 -0.04 1.22 1.60 1wmvA2 TYR 38 H 0.31 0.20 0.17 -0.55 8.29 8.42 1wmvA2 TYR 38 HA -0.03 0.14 0.83 -0.75 4.56 4.75 1wmvA2 TYR 38 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.11 1wmvA2 TYR 38 HB3 -0.02 0.04 0.18 -0.04 2.98 3.15 1wmvA2 TYR 38 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.05 1wmvA2 TYR 38 HE2 -0.17 -0.02 -0.08 -0.04 6.85 6.54 1wmvA2 LEU 39 H 0.16 0.01 -0.27 -0.55 8.37 7.73 1wmvA2 LEU 39 HA 0.16 0.25 0.88 -0.75 4.35 4.89 1wmvA2 LEU 39 HB2 0.15 -0.04 -0.04 -0.04 1.64 1.66 1wmvA2 LEU 39 HB3 0.18 0.04 -0.14 -0.04 1.64 1.67 1wmvA2 LEU 39 HG 0.11 0.02 -0.01 -0.04 1.64 1.72 1wmvA2 LEU 39 HD13 0.11 0.02 0.07 -0.04 0.93 1.08 1wmvA2 LEU 39 HD23 0.10 0.03 0.02 -0.04 0.89 1.00 1wmvA2 ASP 40 H 0.17 0.15 0.10 -0.55 8.40 8.27 1wmvA2 ASP 40 HA -0.07 0.19 0.47 -0.75 4.63 4.46 1wmvA2 ASP 40 HB2 0.04 0.09 0.08 -0.04 2.71 2.88 1wmvA2 ASP 40 HB3 0.03 -0.02 0.19 -0.04 2.70 2.86 1wmvA2 PRO 41 HA -0.22 0.08 0.34 -0.51 4.44 4.12 1wmvA2 PRO 41 HB2 -0.79 0.06 0.09 -0.04 2.28 1.60 1wmvA2 PRO 41 HB3 -0.73 0.04 0.06 -0.04 2.02 1.35 1wmvA2 PRO 41 HG2 -1.60 0.03 -0.04 -0.04 2.03 0.38 1wmvA2 PRO 41 HG3 -2.01 0.06 0.04 -0.04 2.03 0.07 1wmvA2 PRO 41 HD2 -0.74 0.05 0.15 -0.04 3.68 3.11 1wmvA2 PRO 41 HD3 -0.23 0.43 0.36 -0.04 3.65 4.17 1wmvA2 ARG 42 H -0.18 0.02 -0.62 -0.55 8.46 7.12 1wmvA2 ARG 42 HA -0.04 0.35 0.75 -0.75 4.34 4.65 1wmvA2 ARG 42 HB2 -0.23 -0.08 -0.02 -0.04 1.90 1.53 1wmvA2 ARG 42 HB3 -0.10 0.04 -0.05 -0.04 1.80 1.65 1wmvA2 ARG 42 HG2 -0.06 0.07 0.06 -0.04 1.67 1.70 1wmvA2 ARG 42 HG3 -0.18 -0.03 -0.05 -0.04 1.67 1.37 1wmvA2 ARG 42 HD2 -0.10 0.00 -0.02 -0.04 3.22 3.07 1wmvA2 ARG 42 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1wmvA2 LEU 43 H 0.07 0.22 -0.25 -0.55 8.37 7.86 1wmvA2 LEU 43 HA -0.02 0.15 0.47 -0.75 4.35 4.20 1wmvA2 LEU 43 HB2 0.06 0.12 0.22 -0.04 1.64 2.00 1wmvA2 LEU 43 HB3 -0.03 0.04 0.05 -0.04 1.64 1.66 1wmvA2 LEU 43 HG -0.01 -0.08 0.01 -0.04 1.64 1.52 1wmvA2 LEU 43 HD13 0.04 0.01 0.06 -0.04 0.93 1.00 1wmvA2 LEU 43 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.84 1wmvA2 ALA 44 H -0.16 0.17 0.01 -0.55 8.40 7.87 1wmvA2 ALA 44 HA -0.19 0.19 0.51 -0.75 4.34 4.10 1wmvA2 ALA 44 HB3 -0.43 0.01 0.06 -0.04 1.41 1.01 1wmvA2 PHE 45 H 0.02 0.07 -0.91 -0.55 8.34 6.97 1wmvA2 PHE 45 HA 0.01 0.18 0.68 -0.75 4.62 4.74 1wmvA2 PHE 45 HB2 -0.02 0.49 0.09 -0.04 3.15 3.66 1wmvA2 PHE 45 HB3 0.04 -0.08 -0.05 -0.04 3.06 2.93 1wmvA2 PHE 45 HD2 -0.01 -0.06 -0.14 -0.04 7.28 7.03 1wmvA2 PHE 45 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 1wmvA2 PHE 45 HZ 0.04 0.01 -0.08 -0.04 7.32 7.24 1wmvA2 THR 46 H 0.00 0.15 -0.44 -0.55 8.28 7.45 1wmvA2 THR 46 HA 0.04 0.14 0.31 -0.75 4.39 4.13 1wmvA2 THR 46 HB 0.01 -0.02 0.00 -0.04 4.32 4.27 1wmvA2 THR 46 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 1wmvA2 VAL 47 H 0.03 0.04 -0.03 -0.55 8.24 7.73 1wmvA2 VAL 47 HA 0.04 0.11 0.49 -0.75 4.13 4.01 1wmvA2 VAL 47 HB 0.04 0.05 -0.02 -0.04 2.12 2.15 1wmvA2 VAL 47 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 1wmvA2 VAL 47 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 1wmvA2 ASP 48 H 0.07 0.17 0.01 -0.55 8.40 8.11 1wmvA2 ASP 48 HA 0.12 0.15 0.26 -0.75 4.63 4.41 1wmvA2 ASP 48 HB2 0.07 0.18 -0.21 -0.04 2.71 2.70 1wmvA2 ASP 48 HB3 0.06 -0.04 -0.20 -0.04 2.70 2.49 1wmvA2 ASP 49 H 0.15 0.20 0.01 -0.55 8.40 8.22 1wmvA2 ASP 49 HA 0.24 0.11 0.67 -0.75 4.63 4.90 1wmvA2 ASP 49 HB2 0.34 0.02 0.08 -0.04 2.71 3.10 1wmvA2 ASP 49 HB3 0.14 0.01 0.20 -0.04 2.70 3.01 1wmvA2 ASN 50 H 0.09 0.37 -0.01 -0.55 8.53 8.43 1wmvA2 ASN 50 HA 0.06 0.15 0.57 -0.75 4.76 4.78 1wmvA2 ASN 50 HB2 0.06 -0.07 -0.39 -0.04 2.88 2.44 1wmvA2 ASN 50 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1wmvA2 ASN 50 HD21 0.04 -0.03 -0.08 -0.04 7.03 6.91 1wmvA2 ASN 50 HD22 0.03 0.00 -0.03 -0.04 7.74 7.70 1wmvA2 PRO 51 HA 0.02 0.16 0.67 -0.51 4.44 4.78 1wmvA2 PRO 51 HB2 0.02 0.03 -0.06 -0.04 2.28 2.24 1wmvA2 PRO 51 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1wmvA2 PRO 51 HG2 0.05 0.05 0.01 -0.04 2.03 2.09 1wmvA2 PRO 51 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 1wmvA2 PRO 51 HD2 0.07 -0.00 -0.05 -0.04 3.68 3.66 1wmvA2 PRO 51 HD3 0.09 -0.02 -0.10 -0.04 3.65 3.58 1wmvA2 THR 52 H 0.04 0.06 -0.22 -0.55 8.28 7.61 1wmvA2 THR 52 HA 0.02 0.21 0.76 -0.75 4.39 4.63 1wmvA2 THR 52 HB 0.03 -0.01 0.13 -0.04 4.32 4.42 1wmvA2 THR 52 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 1wmvA2 LYS 53 H 0.04 0.20 0.05 -0.55 8.42 8.15 1wmvA2 LYS 53 HA 0.03 0.19 0.68 -0.75 4.32 4.47 1wmvA2 LYS 53 HB2 0.02 0.05 -0.23 -0.04 1.87 1.66 1wmvA2 LYS 53 HB3 0.02 -0.01 0.06 -0.04 1.79 1.82 1wmvA2 LYS 53 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1wmvA2 LYS 53 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1wmvA2 LYS 53 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1wmvA2 LYS 53 HD3 0.02 -0.00 -0.11 -0.04 1.68 1.54 1wmvA2 LYS 53 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1wmvA2 LYS 53 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1wmvA2 PRO 54 HA 0.06 0.07 0.22 -0.51 4.44 4.27 1wmvA2 PRO 54 HB2 0.03 0.04 0.09 -0.04 2.28 2.40 1wmvA2 PRO 54 HB3 0.05 0.07 0.09 -0.04 2.02 2.18 1wmvA2 PRO 54 HG2 0.02 0.03 0.06 -0.04 2.03 2.11 1wmvA2 PRO 54 HG3 0.03 0.08 0.07 -0.04 2.03 2.17 1wmvA2 PRO 54 HD2 0.03 0.12 0.17 -0.04 3.68 3.96 1wmvA2 PRO 54 HD3 0.04 0.16 0.06 -0.04 3.65 3.87