============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 5 0.840 -10.224 -12.196 -31.348 -99.200 -91.000 HIS 16 0.900 -7.853 -1.311 -52.089 -99.200 -91.000 TRP 17 1.040 -10.807 1.177 -52.723 -99.200 -91.000 TRP6 17 1.020 -9.305 2.906 -52.152 -99.200 -91.000 TRP 20 1.040 -11.440 -3.499 -41.575 -99.200 -91.000 TRP6 20 1.020 -11.943 -5.656 -42.425 -99.200 -91.000 PHE 25 1.000 -15.681 -12.060 -31.577 -99.200 -91.000 HIS 27 0.900 -23.396 -15.393 -24.860 -99.200 -91.000 TYR 30 0.840 -15.749 -24.113 -32.100 -99.200 -91.000 PHE 34 1.000 -21.767 -19.387 -46.777 -99.200 -91.000 PHE 43 1.000 -30.989 -9.062 -69.450 -99.200 -91.000 TRP 70 1.040 -28.761 -0.746 -52.121 -99.200 -91.000 TRP6 70 1.020 -30.894 0.193 -52.564 -99.200 -91.000 TRP 73 1.040 -30.146 -10.917 -45.193 -99.200 -91.000 TRP6 73 1.020 -27.839 -11.218 -44.856 -99.200 -91.000 PHE 76 1.000 -28.282 -18.515 -42.099 -99.200 -91.000 TYR 83 0.840 -15.475 -27.131 -35.735 -99.200 -91.000 PHE 87 1.000 -12.152 -16.096 -45.510 -99.200 -91.000 PHE 108 1.000 -17.497 -19.322 -44.824 -99.200 -91.000 TRP 123 1.040 -20.103 -11.814 -64.031 -99.200 -91.000 TRP6 123 1.020 -22.180 -12.351 -62.993 -99.200 -91.000 PHE 126 1.000 -14.942 -19.296 -55.312 -99.200 -91.000 TRP 129 1.040 -9.475 -23.287 -50.274 -99.200 -91.000 TRP6 129 1.020 -11.692 -23.330 -49.490 -99.200 -91.000 PHE 159 1.000 -15.416 -15.331 -41.983 -99.200 -91.000 PHE 160 1.000 -12.540 -11.136 -35.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vmoA1 ARG 1 HA 0.02 -0.10 0.13 -0.75 4.34 3.63 1vmoA1 ARG 1 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 1vmoA1 ARG 1 HB3 0.09 -0.06 -0.02 -0.04 1.80 1.77 1vmoA1 ARG 1 HG2 -0.15 0.10 -0.73 -0.04 1.67 0.85 1vmoA1 ARG 1 HG3 -0.10 0.01 -0.12 -0.04 1.67 1.42 1vmoA1 ARG 1 HD2 -0.19 -0.04 -0.05 -0.04 3.22 2.90 1vmoA1 ARG 1 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1vmoA1 THR 2 H -0.07 0.02 0.01 -0.55 8.28 7.70 1vmoA1 THR 2 HA -0.06 0.15 0.70 -0.75 4.39 4.42 1vmoA1 THR 2 HB -0.03 -0.00 0.08 -0.04 4.32 4.33 1vmoA1 THR 2 HG23 -0.05 -0.00 0.12 -0.04 1.22 1.24 1vmoA1 ARG 3 H -0.34 0.02 0.05 -0.55 8.46 7.64 1vmoA1 ARG 3 HA -0.16 0.04 0.32 -0.75 4.34 3.79 1vmoA1 ARG 3 HB2 -0.16 0.02 0.06 -0.04 1.90 1.77 1vmoA1 ARG 3 HB3 -0.78 -0.07 -0.01 -0.04 1.80 0.90 1vmoA1 ARG 3 HG2 -0.14 0.15 -0.03 -0.04 1.67 1.61 1vmoA1 ARG 3 HG3 -0.06 0.01 0.04 -0.04 1.67 1.62 1vmoA1 ARG 3 HD2 -0.13 -0.11 -0.17 -0.04 3.22 2.78 1vmoA1 ARG 3 HD3 0.03 -0.00 -0.10 -0.04 3.22 3.10 1vmoA1 GLU 4 H -0.13 0.07 0.17 -0.55 8.60 8.16 1vmoA1 GLU 4 HA -0.24 0.15 0.61 -0.75 4.29 4.05 1vmoA1 GLU 4 HB2 -0.13 0.03 0.03 -0.04 2.09 1.98 1vmoA1 GLU 4 HB3 -0.12 0.08 0.08 -0.04 1.99 1.99 1vmoA1 GLU 4 HG2 -0.08 -0.02 0.17 -0.04 2.34 2.37 1vmoA1 GLU 4 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.21 1vmoA1 TYR 5 H -0.50 0.29 0.19 -0.55 8.29 7.73 1vmoA1 TYR 5 HA 0.05 0.07 0.75 -0.75 4.56 4.67 1vmoA1 TYR 5 HB2 0.22 0.09 0.14 -0.04 3.06 3.47 1vmoA1 TYR 5 HB3 0.15 -0.00 -0.24 -0.04 2.98 2.84 1vmoA1 TYR 5 HD2 -0.05 0.07 -0.25 -0.04 7.15 6.87 1vmoA1 TYR 5 HE2 0.05 0.01 -0.15 -0.04 6.85 6.72 1vmoA1 THR 6 H 0.23 0.63 0.33 -0.55 8.28 8.92 1vmoA1 THR 6 HA 0.02 0.19 0.87 -0.75 4.39 4.72 1vmoA1 THR 6 HB 0.06 0.01 0.01 -0.04 4.32 4.36 1vmoA1 THR 6 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 1vmoA1 SER 7 H 0.33 0.18 0.21 -0.55 8.46 8.63 1vmoA1 SER 7 HA 0.21 0.15 0.46 -0.75 4.49 4.56 1vmoA1 SER 7 HB2 0.11 0.03 0.11 -0.04 3.95 4.15 1vmoA1 SER 7 HB3 0.10 0.16 0.00 -0.04 3.93 4.16 1vmoA1 VAL 8 H 0.11 0.27 0.18 -0.55 8.24 8.25 1vmoA1 VAL 8 HA -0.05 0.25 1.04 -0.75 4.13 4.62 1vmoA1 VAL 8 HB -0.02 -0.02 -0.01 -0.04 2.12 2.02 1vmoA1 VAL 8 HG13 -0.43 0.02 -0.12 -0.04 0.97 0.40 1vmoA1 VAL 8 HG23 0.15 -0.00 -0.19 -0.04 0.95 0.87 1vmoA1 ILE 9 H -0.03 0.74 0.30 -0.55 8.25 8.72 1vmoA1 ILE 9 HA 0.12 0.10 0.88 -0.75 4.18 4.52 1vmoA1 ILE 9 HB 0.18 -0.04 -0.13 -0.04 1.89 1.85 1vmoA1 ILE 9 HG12 0.17 0.25 -0.15 -0.04 1.49 1.72 1vmoA1 ILE 9 HG13 0.15 -0.11 0.10 -0.04 1.21 1.31 1vmoA1 ILE 9 HG23 0.52 -0.03 -0.06 -0.04 0.93 1.31 1vmoA1 ILE 9 HD13 0.10 0.02 -0.29 -0.04 0.88 0.66 1vmoA1 THR 10 H 0.12 0.23 0.25 -0.55 8.28 8.33 1vmoA1 THR 10 HA 0.32 0.20 0.88 -0.75 4.39 5.04 1vmoA1 THR 10 HB 0.10 0.09 0.14 -0.04 4.32 4.61 1vmoA1 THR 10 HG23 -0.02 -0.01 -0.28 -0.04 1.22 0.87 1vmoA1 VAL 11 H 0.15 0.34 0.27 -0.55 8.24 8.45 1vmoA1 VAL 11 HA -0.10 0.17 0.74 -0.75 4.13 4.18 1vmoA1 VAL 11 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1vmoA1 VAL 11 HG13 -0.11 0.00 -0.01 -0.04 0.97 0.80 1vmoA1 VAL 11 HG23 -0.79 0.01 -0.12 -0.04 0.95 0.01 1vmoA1 PRO 12 HA 0.00 0.18 0.74 -0.51 4.44 4.86 1vmoA1 PRO 12 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1vmoA1 PRO 12 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 1vmoA1 PRO 12 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 1vmoA1 PRO 12 HG3 -0.02 0.02 0.07 -0.04 2.03 2.05 1vmoA1 PRO 12 HD2 -0.08 0.16 0.22 -0.04 3.68 3.94 1vmoA1 PRO 12 HD3 -0.04 0.13 0.14 -0.04 3.65 3.84 1vmoA1 ASN 13 H -0.03 -0.00 -0.06 -0.55 8.53 7.89 1vmoA1 ASN 13 HA -0.01 0.16 0.75 -0.75 4.76 4.91 1vmoA1 ASN 13 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 1vmoA1 ASN 13 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.78 1vmoA1 ASN 13 HD21 -0.07 0.01 0.19 -0.04 7.03 7.11 1vmoA1 ASN 13 HD22 -0.06 0.08 0.03 -0.04 7.74 7.75 1vmoA1 GLY 14 H 0.00 0.07 0.03 -0.55 8.43 7.98 1vmoA1 GLY 14 HA2 0.00 0.02 0.40 -0.51 4.01 3.93 1vmoA1 GLY 14 HA3 0.02 0.13 0.91 -0.51 4.01 4.55 1vmoA1 GLY 15 H -0.02 0.28 0.38 -0.55 8.43 8.53 1vmoA1 GLY 15 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1vmoA1 GLY 15 HA3 -0.08 -0.12 0.35 -0.51 4.01 3.65 1vmoA1 HIS 16 H -0.74 -0.01 0.18 -0.55 8.41 7.29 1vmoA1 HIS 16 HA -0.30 0.23 0.78 -0.75 4.63 4.58 1vmoA1 HIS 16 HB2 -0.51 -0.03 0.10 -0.04 3.26 2.79 1vmoA1 HIS 16 HB3 -0.31 0.12 -0.12 -0.04 3.20 2.85 1vmoA1 HIS 16 HD2 -1.83 -0.03 -0.07 -0.04 6.97 4.99 1vmoA1 HIS 16 HE1 -0.02 0.02 0.01 -0.04 7.75 7.72 1vmoA1 TRP 17 H -0.39 0.00 0.11 -0.55 7.97 7.15 1vmoA1 TRP 17 HA -0.15 0.17 0.79 -0.75 4.62 4.68 1vmoA1 TRP 17 HB2 -0.21 -0.00 0.09 -0.04 3.23 3.07 1vmoA1 TRP 17 HB3 -0.15 -0.00 0.06 -0.04 3.23 3.10 1vmoA1 TRP 17 HD1 -0.36 0.03 0.07 -0.04 7.22 6.92 1vmoA1 TRP 17 HE1 -0.21 0.05 0.08 -0.04 10.20 10.08 1vmoA1 TRP 17 HE3 -0.06 0.00 0.03 -0.04 7.59 7.52 1vmoA1 TRP 17 HZ2 0.20 0.09 0.05 -0.04 7.44 7.74 1vmoA1 TRP 17 HZ3 0.03 -0.01 0.00 -0.04 7.13 7.12 1vmoA1 TRP 17 HH2 0.08 -0.00 0.01 -0.04 7.19 7.23 1vmoA1 GLY 18 H 0.09 0.17 0.13 -0.55 8.43 8.28 1vmoA1 GLY 18 HA2 -0.01 -0.08 0.25 -0.51 4.01 3.65 1vmoA1 GLY 18 HA3 -0.10 0.15 0.41 -0.51 4.01 3.96 1vmoA1 LYS 19 H -0.06 0.43 0.21 -0.55 8.42 8.44 1vmoA1 LYS 19 HA -0.05 0.19 1.00 -0.75 4.32 4.71 1vmoA1 LYS 19 HB2 0.01 -0.09 0.07 -0.04 1.87 1.82 1vmoA1 LYS 19 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1vmoA1 LYS 19 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 1vmoA1 LYS 19 HG3 0.09 0.24 0.10 -0.04 1.46 1.85 1vmoA1 LYS 19 HD2 0.04 -0.05 0.02 -0.04 1.69 1.66 1vmoA1 LYS 19 HD3 0.07 -0.01 0.05 -0.04 1.68 1.75 1vmoA1 LYS 19 HE2 0.04 0.13 0.24 -0.04 2.99 3.35 1vmoA1 LYS 19 HE3 0.09 -0.01 0.08 -0.04 2.99 3.11 1vmoA1 TRP 20 H 0.14 0.12 0.15 -0.55 7.97 7.83 1vmoA1 TRP 20 HA 0.00 0.09 0.59 -0.75 4.62 4.55 1vmoA1 TRP 20 HB2 0.02 -0.03 0.12 -0.04 3.23 3.30 1vmoA1 TRP 20 HB3 0.02 0.09 -0.01 -0.04 3.23 3.29 1vmoA1 TRP 20 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.18 1vmoA1 TRP 20 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.10 1vmoA1 TRP 20 HE3 -0.04 -0.00 -0.52 -0.04 7.59 6.99 1vmoA1 TRP 20 HZ2 -0.03 0.07 -0.13 -0.04 7.44 7.31 1vmoA1 TRP 20 HZ3 -0.13 0.07 -0.39 -0.04 7.13 6.65 1vmoA1 TRP 20 HH2 -0.08 0.01 -0.29 -0.04 7.19 6.79 1vmoA1 GLY 21 H 0.29 0.40 0.29 -0.55 8.43 8.87 1vmoA1 GLY 21 HA2 0.11 0.13 0.67 -0.51 4.01 4.42 1vmoA1 GLY 21 HA3 0.12 -0.09 0.45 -0.51 4.01 3.97 1vmoA1 ILE 22 H 0.07 0.09 0.11 -0.55 8.25 7.97 1vmoA1 ILE 22 HA 0.06 0.14 0.65 -0.75 4.18 4.28 1vmoA1 ILE 22 HB 0.04 0.08 0.02 -0.04 1.89 1.98 1vmoA1 ILE 22 HG12 0.04 -0.08 0.04 -0.04 1.49 1.46 1vmoA1 ILE 22 HG13 0.03 0.02 -0.28 -0.04 1.21 0.93 1vmoA1 ILE 22 HG23 0.04 -0.00 0.02 -0.04 0.93 0.95 1vmoA1 ILE 22 HD13 0.03 0.01 -0.04 -0.04 0.88 0.84 1vmoA1 ARG 23 H 0.01 0.13 0.16 -0.55 8.46 8.21 1vmoA1 ARG 23 HA -0.05 0.18 0.65 -0.75 4.34 4.36 1vmoA1 ARG 23 HB2 -0.08 -0.02 0.15 -0.04 1.90 1.91 1vmoA1 ARG 23 HB3 -0.65 0.02 -0.02 -0.04 1.80 1.11 1vmoA1 ARG 23 HG2 0.13 -0.01 -0.08 -0.04 1.67 1.68 1vmoA1 ARG 23 HG3 0.02 -0.01 0.06 -0.04 1.67 1.69 1vmoA1 ARG 23 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1vmoA1 ARG 23 HD3 -0.26 0.01 -0.07 -0.04 3.22 2.86 1vmoA1 GLN 24 H -0.17 0.52 0.43 -0.55 8.47 8.70 1vmoA1 GLN 24 HA -0.03 0.15 0.97 -0.75 4.36 4.70 1vmoA1 GLN 24 HB2 -0.03 0.15 0.24 -0.04 2.15 2.47 1vmoA1 GLN 24 HB3 -0.01 -0.05 0.08 -0.04 2.02 2.00 1vmoA1 GLN 24 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1vmoA1 GLN 24 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 1vmoA1 GLN 24 HE21 0.01 -0.01 0.11 -0.04 6.97 7.04 1vmoA1 GLN 24 HE22 0.01 0.03 0.08 -0.04 7.69 7.78 1vmoA1 PHE 25 H 0.16 0.23 0.19 -0.55 8.34 8.37 1vmoA1 PHE 25 HA 0.06 0.15 1.10 -0.75 4.62 5.17 1vmoA1 PHE 25 HB2 -0.01 -0.07 -0.06 -0.04 3.15 2.98 1vmoA1 PHE 25 HB3 0.03 0.18 0.03 -0.04 3.06 3.26 1vmoA1 PHE 25 HD2 -0.03 -0.00 -0.26 -0.04 7.28 6.95 1vmoA1 PHE 25 HE2 -0.41 -0.03 -0.19 -0.04 7.38 6.71 1vmoA1 PHE 25 HZ -1.13 0.00 -0.16 -0.04 7.32 6.00 1vmoA1 CYS 26 H 0.21 0.72 0.25 -0.55 8.50 9.13 1vmoA1 CYS 26 HA 0.09 -0.00 0.44 -0.75 4.58 4.34 1vmoA1 CYS 26 HB2 0.08 0.14 -0.19 -0.04 2.97 2.96 1vmoA1 CYS 26 HB3 0.05 -0.01 -0.12 -0.04 2.97 2.84 1vmoA1 HIS 27 H 0.13 0.09 0.12 -0.55 8.41 8.20 1vmoA1 HIS 27 HA 0.01 0.08 0.30 -0.75 4.63 4.26 1vmoA1 HIS 27 HB2 0.00 -0.00 0.15 -0.04 3.26 3.37 1vmoA1 HIS 27 HB3 -0.02 -0.02 0.08 -0.04 3.20 3.20 1vmoA1 HIS 27 HD2 -0.02 0.03 0.14 -0.04 6.97 7.07 1vmoA1 HIS 27 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 1vmoA1 SER 28 H 0.04 0.12 -0.10 -0.55 8.46 7.97 1vmoA1 SER 28 HA -0.07 0.18 0.76 -0.75 4.49 4.61 1vmoA1 SER 28 HB2 -0.12 -0.01 0.01 -0.04 3.95 3.79 1vmoA1 SER 28 HB3 -0.15 0.07 -0.10 -0.04 3.93 3.71 1vmoA1 GLY 29 H -0.22 0.12 0.10 -0.55 8.43 7.89 1vmoA1 GLY 29 HA2 -0.73 0.02 0.31 -0.51 4.01 3.10 1vmoA1 GLY 29 HA3 -0.33 0.03 0.43 -0.51 4.01 3.63 1vmoA1 TYR 30 H -0.27 0.08 0.22 -0.55 8.29 7.76 1vmoA1 TYR 30 HA 0.00 0.24 0.99 -0.75 4.56 5.04 1vmoA1 TYR 30 HB2 -0.10 -0.07 0.05 -0.04 3.06 2.90 1vmoA1 TYR 30 HB3 -0.10 0.32 0.18 -0.04 2.98 3.34 1vmoA1 TYR 30 HD2 -0.28 0.08 -0.19 -0.04 7.15 6.72 1vmoA1 TYR 30 HE2 -0.19 -0.03 -0.12 -0.04 6.85 6.47 1vmoA1 ALA 31 H 0.16 0.62 0.38 -0.55 8.40 9.02 1vmoA1 ALA 31 HA 0.06 0.10 1.19 -0.75 4.34 4.93 1vmoA1 ALA 31 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1vmoA1 ASN 32 H 0.03 0.44 0.29 -0.55 8.53 8.73 1vmoA1 ASN 32 HA 0.06 -0.03 1.04 -0.75 4.76 5.08 1vmoA1 ASN 32 HB2 0.06 0.09 0.25 -0.04 2.88 3.24 1vmoA1 ASN 32 HB3 0.12 0.02 0.04 -0.04 2.79 2.94 1vmoA1 ASN 32 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 1vmoA1 ASN 32 HD22 0.03 0.17 0.02 -0.04 7.74 7.92 1vmoA1 GLY 33 H 0.01 0.30 0.21 -0.55 8.43 8.40 1vmoA1 GLY 33 HA2 0.14 0.22 0.64 -0.51 4.01 4.49 1vmoA1 GLY 33 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 1vmoA1 PHE 34 H 0.23 0.46 0.32 -0.55 8.34 8.80 1vmoA1 PHE 34 HA 0.31 0.23 0.86 -0.75 4.62 5.26 1vmoA1 PHE 34 HB2 0.14 0.09 0.14 -0.04 3.15 3.48 1vmoA1 PHE 34 HB3 -0.21 -0.05 -0.24 -0.04 3.06 2.52 1vmoA1 PHE 34 HD2 0.10 0.02 -0.11 -0.04 7.28 7.24 1vmoA1 PHE 34 HE2 0.22 -0.02 -0.13 -0.04 7.38 7.41 1vmoA1 PHE 34 HZ 0.25 -0.00 -0.14 -0.04 7.32 7.38 1vmoA1 ALA 35 H 0.05 0.59 0.37 -0.55 8.40 8.87 1vmoA1 ALA 35 HA -0.42 0.23 0.74 -0.75 4.34 4.13 1vmoA1 ALA 35 HB3 -0.94 0.02 -0.11 -0.04 1.41 0.33 1vmoA1 LEU 36 H 0.05 0.19 0.20 -0.55 8.37 8.27 1vmoA1 LEU 36 HA 0.25 0.29 0.98 -0.75 4.35 5.12 1vmoA1 LEU 36 HB2 0.05 -0.00 0.01 -0.04 1.64 1.66 1vmoA1 LEU 36 HB3 0.06 0.05 -0.03 -0.04 1.64 1.67 1vmoA1 LEU 36 HG 0.25 -0.08 -0.42 -0.04 1.64 1.35 1vmoA1 LEU 36 HD13 0.25 -0.01 -0.12 -0.04 0.93 1.00 1vmoA1 LEU 36 HD23 0.38 0.03 0.03 -0.04 0.89 1.29 1vmoA1 LYS 37 H -0.41 0.45 0.13 -0.55 8.42 8.04 1vmoA1 LYS 37 HA -0.88 0.28 0.46 -0.75 4.32 3.42 1vmoA1 LYS 37 HB2 -2.44 -0.05 -0.19 -0.04 1.87 -0.85 1vmoA1 LYS 37 HB3 -0.65 -0.23 -0.07 -0.04 1.79 0.80 1vmoA1 LYS 37 HG2 -0.46 0.27 -0.26 -0.04 1.46 0.98 1vmoA1 LYS 37 HG3 -1.00 -0.06 -0.54 -0.04 1.46 -0.17 1vmoA1 LYS 37 HD2 -0.75 -0.13 -0.23 -0.04 1.69 0.55 1vmoA1 LYS 37 HD3 -0.33 0.06 -0.19 -0.04 1.68 1.17 1vmoA1 LYS 37 HE2 -0.20 0.09 -0.56 -0.04 2.99 2.28 1vmoA1 LYS 37 HE3 -0.30 0.01 -0.41 -0.04 2.99 2.25 1vmoA1 VAL 38 H -0.20 0.72 0.32 -0.55 8.24 8.53 1vmoA1 VAL 38 HA -0.07 0.13 0.89 -0.75 4.13 4.32 1vmoA1 VAL 38 HB -0.02 -0.10 -0.16 -0.04 2.12 1.81 1vmoA1 VAL 38 HG13 -0.02 0.08 -0.07 -0.04 0.97 0.92 1vmoA1 VAL 38 HG23 0.03 0.06 0.00 -0.04 0.95 1.00 1vmoA1 GLU 39 H -0.02 0.17 0.12 -0.55 8.60 8.32 1vmoA1 GLU 39 HA -0.01 0.03 0.69 -0.75 4.29 4.24 1vmoA1 GLU 39 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.14 1vmoA1 GLU 39 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 1vmoA1 GLU 39 HG2 -0.07 0.03 0.00 -0.04 2.34 2.26 1vmoA1 GLU 39 HG3 -0.03 0.09 0.02 -0.04 2.34 2.38 1vmoA1 PRO 40 HA 0.02 0.01 0.38 -0.51 4.44 4.35 1vmoA1 PRO 40 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1vmoA1 PRO 40 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 1vmoA1 PRO 40 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 1vmoA1 PRO 40 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1vmoA1 PRO 40 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 1vmoA1 PRO 40 HD3 -0.00 0.17 0.29 -0.04 3.65 4.07 1vmoA1 SER 41 H 0.04 0.10 0.11 -0.55 8.46 8.16 1vmoA1 SER 41 HA 0.09 0.15 0.43 -0.75 4.49 4.40 1vmoA1 SER 41 HB2 0.08 -0.01 0.14 -0.04 3.95 4.13 1vmoA1 SER 41 HB3 0.07 0.06 0.12 -0.04 3.93 4.15 1vmoA1 GLN 42 H 0.05 0.67 0.39 -0.55 8.47 9.02 1vmoA1 GLN 42 HA 0.09 0.12 0.83 -0.75 4.36 4.65 1vmoA1 GLN 42 HB2 -0.00 0.02 -0.03 -0.04 2.15 2.09 1vmoA1 GLN 42 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 1vmoA1 GLN 42 HG2 0.02 0.05 -0.30 -0.04 2.40 2.13 1vmoA1 GLN 42 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.25 1vmoA1 GLN 42 HE21 0.05 0.01 -0.05 -0.04 6.97 6.94 1vmoA1 GLN 42 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 1vmoA1 PHE 43 H 0.18 0.12 0.15 -0.55 8.34 8.24 1vmoA1 PHE 43 HA 0.00 0.25 0.91 -0.75 4.62 5.03 1vmoA1 PHE 43 HB2 0.03 0.04 0.02 -0.04 3.15 3.20 1vmoA1 PHE 43 HB3 0.02 -0.01 0.06 -0.04 3.06 3.09 1vmoA1 PHE 43 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 1vmoA1 PHE 43 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.30 1vmoA1 PHE 43 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 1vmoA1 GLY 44 H -0.35 0.19 -0.00 -0.55 8.43 7.72 1vmoA1 GLY 44 HA2 -0.89 -0.01 0.33 -0.51 4.01 2.93 1vmoA1 GLY 44 HA3 -0.77 0.18 0.82 -0.51 4.01 3.73 1vmoA1 ARG 45 H -0.25 0.20 -0.35 -0.55 8.46 7.52 1vmoA1 ARG 45 HA -0.18 -0.03 0.40 -0.75 4.34 3.78 1vmoA1 ARG 45 HB2 -0.14 0.07 -0.03 -0.04 1.90 1.76 1vmoA1 ARG 45 HB3 -0.16 0.01 0.02 -0.04 1.80 1.63 1vmoA1 ARG 45 HG2 -0.11 -0.00 -0.01 -0.04 1.67 1.50 1vmoA1 ARG 45 HG3 -0.15 -0.03 0.00 -0.04 1.67 1.45 1vmoA1 ARG 45 HD2 -0.15 0.12 -0.14 -0.04 3.22 3.00 1vmoA1 ARG 45 HD3 -0.12 0.01 -0.27 -0.04 3.22 2.80 1vmoA1 ASP 46 H -0.17 0.02 0.19 -0.55 8.40 7.89 1vmoA1 ASP 46 HA -0.17 -0.01 0.33 -0.75 4.63 4.02 1vmoA1 ASP 46 HB2 -0.15 -0.07 0.14 -0.04 2.71 2.59 1vmoA1 ASP 46 HB3 -0.17 0.19 0.05 -0.04 2.70 2.73 1vmoA1 ASP 47 H -0.30 0.01 0.17 -0.55 8.40 7.74 1vmoA1 ASP 47 HA -0.30 0.08 0.56 -0.75 4.63 4.22 1vmoA1 ASP 47 HB2 -0.58 -0.06 0.16 -0.04 2.71 2.19 1vmoA1 ASP 47 HB3 -0.57 0.07 0.03 -0.04 2.70 2.20 1vmoA1 THR 48 H -0.18 0.05 0.02 -0.55 8.28 7.62 1vmoA1 THR 48 HA -0.14 0.18 0.73 -0.75 4.39 4.41 1vmoA1 THR 48 HB -0.10 0.14 0.22 -0.04 4.32 4.53 1vmoA1 THR 48 HG23 -0.17 0.04 -0.21 -0.04 1.22 0.83 1vmoA1 ALA 49 H -0.06 0.28 0.22 -0.55 8.40 8.30 1vmoA1 ALA 49 HA -0.02 0.09 0.68 -0.75 4.34 4.34 1vmoA1 ALA 49 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 1vmoA1 LEU 50 H 0.01 0.39 0.32 -0.55 8.37 8.54 1vmoA1 LEU 50 HA -0.02 0.09 0.65 -0.75 4.35 4.32 1vmoA1 LEU 50 HB2 0.02 0.11 0.17 -0.04 1.64 1.89 1vmoA1 LEU 50 HB3 0.02 -0.15 0.05 -0.04 1.64 1.52 1vmoA1 LEU 50 HG 0.05 0.14 -0.00 -0.04 1.64 1.78 1vmoA1 LEU 50 HD13 0.09 -0.03 -0.29 -0.04 0.93 0.65 1vmoA1 LEU 50 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1vmoA1 ASN 51 H -0.11 0.70 0.42 -0.55 8.53 8.99 1vmoA1 ASN 51 HA -0.02 0.10 0.84 -0.75 4.76 4.92 1vmoA1 ASN 51 HB2 -0.14 0.25 0.04 -0.04 2.88 2.99 1vmoA1 ASN 51 HB3 -0.10 -0.07 0.07 -0.04 2.79 2.64 1vmoA1 ASN 51 HD21 0.08 0.00 -0.17 -0.04 7.03 6.91 1vmoA1 ASN 51 HD22 -0.00 0.12 -0.41 -0.04 7.74 7.41 1vmoA1 GLY 52 H -0.08 0.12 0.18 -0.55 8.43 8.10 1vmoA1 GLY 52 HA2 0.09 0.07 0.40 -0.51 4.01 4.07 1vmoA1 GLY 52 HA3 0.01 0.15 0.43 -0.51 4.01 4.09 1vmoA1 ILE 53 H 0.28 0.29 0.20 -0.55 8.25 8.46 1vmoA1 ILE 53 HA 0.40 0.30 0.92 -0.75 4.18 5.05 1vmoA1 ILE 53 HB 0.26 -0.05 -0.04 -0.04 1.89 2.02 1vmoA1 ILE 53 HG12 0.27 0.06 -0.13 -0.04 1.49 1.64 1vmoA1 ILE 53 HG13 0.17 -0.14 -0.39 -0.04 1.21 0.81 1vmoA1 ILE 53 HG23 0.50 0.02 -0.10 -0.04 0.93 1.30 1vmoA1 ILE 53 HD13 0.13 0.01 -0.16 -0.04 0.88 0.82 1vmoA1 ARG 54 H 0.39 0.52 0.26 -0.55 8.46 9.08 1vmoA1 ARG 54 HA 0.16 0.27 0.90 -0.75 4.34 4.91 1vmoA1 ARG 54 HB2 -0.35 -0.02 -0.33 -0.04 1.90 1.15 1vmoA1 ARG 54 HB3 -0.18 -0.11 -0.03 -0.04 1.80 1.44 1vmoA1 ARG 54 HG2 0.08 0.07 -0.14 -0.04 1.67 1.64 1vmoA1 ARG 54 HG3 -0.16 0.02 -0.23 -0.04 1.67 1.26 1vmoA1 ARG 54 HD2 -0.99 -0.05 -0.19 -0.04 3.22 1.95 1vmoA1 ARG 54 HD3 -0.24 0.00 -0.17 -0.04 3.22 2.76 1vmoA1 LEU 55 H 0.17 0.63 0.28 -0.55 8.37 8.91 1vmoA1 LEU 55 HA 0.28 0.26 1.18 -0.75 4.35 5.32 1vmoA1 LEU 55 HB2 0.13 -0.05 -0.06 -0.04 1.64 1.62 1vmoA1 LEU 55 HB3 0.08 0.04 0.05 -0.04 1.64 1.77 1vmoA1 LEU 55 HG 0.27 -0.03 -0.21 -0.04 1.64 1.63 1vmoA1 LEU 55 HD13 0.16 -0.01 -0.21 -0.04 0.93 0.84 1vmoA1 LEU 55 HD23 0.06 0.01 -0.11 -0.04 0.89 0.80 1vmoA1 ARG 56 H 0.08 0.52 0.19 -0.55 8.46 8.69 1vmoA1 ARG 56 HA -0.17 0.22 0.73 -0.75 4.34 4.36 1vmoA1 ARG 56 HB2 -0.79 -0.03 -0.20 -0.04 1.90 0.85 1vmoA1 ARG 56 HB3 -0.20 -0.12 -0.07 -0.04 1.80 1.37 1vmoA1 ARG 56 HG2 -0.25 0.11 -0.12 -0.04 1.67 1.37 1vmoA1 ARG 56 HG3 -0.65 0.03 -0.13 -0.04 1.67 0.87 1vmoA1 ARG 56 HD2 -0.18 -0.06 -0.23 -0.04 3.22 2.71 1vmoA1 ARG 56 HD3 -0.20 0.04 -0.14 -0.04 3.22 2.88 1vmoA1 CYS 57 H -0.06 0.77 0.20 -0.55 8.50 8.86 1vmoA1 CYS 57 HA 0.02 0.13 1.09 -0.75 4.58 5.06 1vmoA1 CYS 57 HB2 -0.00 -0.09 0.07 -0.04 2.97 2.91 1vmoA1 CYS 57 HB3 0.01 0.14 0.03 -0.04 2.97 3.10 1vmoA1 LEU 58 H 0.02 0.48 0.27 -0.55 8.37 8.60 1vmoA1 LEU 58 HA -0.02 0.06 0.25 -0.75 4.35 3.88 1vmoA1 LEU 58 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1vmoA1 LEU 58 HB3 0.03 0.07 0.14 -0.04 1.64 1.84 1vmoA1 LEU 58 HG 0.05 0.20 0.20 -0.04 1.64 2.06 1vmoA1 LEU 58 HD13 -0.04 -0.04 0.03 -0.04 0.93 0.84 1vmoA1 LEU 58 HD23 0.17 0.00 -0.02 -0.04 0.89 1.00 1vmoA1 ASP 59 H -0.02 0.02 -0.93 -0.55 8.40 6.93 1vmoA1 ASP 59 HA -0.03 0.20 0.78 -0.75 4.63 4.84 1vmoA1 ASP 59 HB2 -0.02 0.02 0.19 -0.04 2.71 2.86 1vmoA1 ASP 59 HB3 -0.04 0.02 -0.00 -0.04 2.70 2.64 1vmoA1 GLY 60 H -0.05 0.25 -0.39 -0.55 8.43 7.70 1vmoA1 GLY 60 HA2 -0.08 -0.00 0.30 -0.51 4.01 3.73 1vmoA1 GLY 60 HA3 -0.04 0.03 0.22 -0.51 4.01 3.70 1vmoA1 SER 61 H -0.02 0.07 -0.64 -0.55 8.46 7.31 1vmoA1 SER 61 HA -0.03 0.13 0.73 -0.75 4.49 4.57 1vmoA1 SER 61 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1vmoA1 SER 61 HB3 0.01 0.07 0.12 -0.04 3.93 4.10 1vmoA1 VAL 62 H -0.03 0.21 0.21 -0.55 8.24 8.08 1vmoA1 VAL 62 HA -0.03 0.25 0.99 -0.75 4.13 4.60 1vmoA1 VAL 62 HB -0.05 -0.03 0.10 -0.04 2.12 2.10 1vmoA1 VAL 62 HG13 0.03 0.02 -0.18 -0.04 0.97 0.79 1vmoA1 VAL 62 HG23 -0.16 0.02 -0.18 -0.04 0.95 0.59 1vmoA1 ILE 63 H 0.05 0.53 0.25 -0.55 8.25 8.53 1vmoA1 ILE 63 HA 0.01 0.19 0.91 -0.75 4.18 4.53 1vmoA1 ILE 63 HB 0.03 0.10 -0.04 -0.04 1.89 1.94 1vmoA1 ILE 63 HG12 0.06 -0.01 -0.22 -0.04 1.49 1.28 1vmoA1 ILE 63 HG13 0.09 -0.12 -0.16 -0.04 1.21 0.99 1vmoA1 ILE 63 HG23 0.03 0.02 -0.26 -0.04 0.93 0.68 1vmoA1 ILE 63 HD13 0.07 0.00 -0.43 -0.04 0.88 0.48 1vmoA1 GLU 64 H 0.03 0.28 0.19 -0.55 8.60 8.55 1vmoA1 GLU 64 HA 0.13 0.17 0.68 -0.75 4.29 4.51 1vmoA1 GLU 64 HB2 0.19 -0.02 0.11 -0.04 2.09 2.33 1vmoA1 GLU 64 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.85 1vmoA1 GLU 64 HG2 0.04 -0.06 -0.06 -0.04 2.34 2.21 1vmoA1 GLU 64 HG3 0.10 0.15 -0.11 -0.04 2.34 2.44 1vmoA1 SER 65 H 0.13 0.16 -0.10 -0.55 8.46 8.10 1vmoA1 SER 65 HA 0.05 0.28 0.78 -0.75 4.49 4.85 1vmoA1 SER 65 HB2 0.06 0.02 -0.19 -0.04 3.95 3.80 1vmoA1 SER 65 HB3 0.09 -0.14 0.28 -0.04 3.93 4.12 1vmoA1 LEU 66 H 0.09 0.10 0.25 -0.55 8.37 8.26 1vmoA1 LEU 66 HA 0.06 0.13 0.69 -0.75 4.35 4.48 1vmoA1 LEU 66 HB2 0.08 -0.11 0.22 -0.04 1.64 1.79 1vmoA1 LEU 66 HB3 0.05 -0.01 0.10 -0.04 1.64 1.74 1vmoA1 LEU 66 HG 0.05 -0.02 0.06 -0.04 1.64 1.68 1vmoA1 LEU 66 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1vmoA1 LEU 66 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1vmoA1 VAL 67 H 0.07 0.19 0.19 -0.55 8.24 8.14 1vmoA1 VAL 67 HA 0.08 0.23 1.18 -0.75 4.13 4.86 1vmoA1 VAL 67 HB 0.15 0.13 0.13 -0.04 2.12 2.49 1vmoA1 VAL 67 HG13 0.31 -0.02 -0.17 -0.04 0.97 1.05 1vmoA1 VAL 67 HG23 0.12 0.03 -0.12 -0.04 0.95 0.94 1vmoA1 GLY 68 H -0.01 0.80 0.35 -0.55 8.43 9.03 1vmoA1 GLY 68 HA2 -0.02 0.09 0.72 -0.51 4.01 4.29 1vmoA1 GLY 68 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.85 1vmoA1 LYS 69 H -0.20 0.30 0.21 -0.55 8.42 8.17 1vmoA1 LYS 69 HA -0.24 0.18 0.71 -0.75 4.32 4.22 1vmoA1 LYS 69 HB2 -0.62 -0.05 0.11 -0.04 1.87 1.26 1vmoA1 LYS 69 HB3 -0.33 -0.01 0.05 -0.04 1.79 1.45 1vmoA1 LYS 69 HG2 -0.45 0.23 0.12 -0.04 1.46 1.32 1vmoA1 LYS 69 HG3 -2.19 -0.08 -0.15 -0.04 1.46 -1.00 1vmoA1 LYS 69 HD2 -0.37 -0.06 0.03 -0.04 1.69 1.25 1vmoA1 LYS 69 HD3 -0.30 0.25 -0.07 -0.04 1.68 1.52 1vmoA1 LYS 69 HE2 -2.80 -0.07 -0.07 -0.04 2.99 0.02 1vmoA1 LYS 69 HE3 -0.91 -0.02 -0.01 -0.04 2.99 2.01 1vmoA1 TRP 70 H -0.05 0.01 -0.13 -0.55 7.97 7.26 1vmoA1 TRP 70 HA -0.07 0.23 0.88 -0.75 4.62 4.91 1vmoA1 TRP 70 HB2 -0.08 0.05 -0.03 -0.04 3.23 3.13 1vmoA1 TRP 70 HB3 -0.07 -0.07 0.08 -0.04 3.23 3.13 1vmoA1 TRP 70 HD1 -0.05 0.06 -0.12 -0.04 7.22 7.06 1vmoA1 TRP 70 HE1 -0.04 0.36 -0.36 -0.04 10.20 10.12 1vmoA1 TRP 70 HE3 -0.04 0.02 0.03 -0.04 7.59 7.55 1vmoA1 TRP 70 HZ2 -0.03 0.04 0.06 -0.04 7.44 7.47 1vmoA1 TRP 70 HZ3 -0.03 0.00 0.01 -0.04 7.13 7.07 1vmoA1 TRP 70 HH2 -0.03 -0.01 0.02 -0.04 7.19 7.13 1vmoA1 GLY 71 H 0.20 0.03 0.07 -0.55 8.43 8.18 1vmoA1 GLY 71 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 1vmoA1 GLY 71 HA3 -0.08 0.07 0.13 -0.51 4.01 3.63 1vmoA1 THR 72 H -0.11 0.88 0.32 -0.55 8.28 8.82 1vmoA1 THR 72 HA -0.11 0.18 0.79 -0.75 4.39 4.50 1vmoA1 THR 72 HB 0.03 0.03 0.09 -0.04 4.32 4.43 1vmoA1 THR 72 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1vmoA1 TRP 73 H 0.15 0.11 0.10 -0.55 7.97 7.79 1vmoA1 TRP 73 HA -0.05 0.23 0.69 -0.75 4.62 4.74 1vmoA1 TRP 73 HB2 -0.03 -0.04 0.07 -0.04 3.23 3.19 1vmoA1 TRP 73 HB3 -0.11 0.09 -0.10 -0.04 3.23 3.07 1vmoA1 TRP 73 HD1 -0.01 0.00 -0.06 -0.04 7.22 7.11 1vmoA1 TRP 73 HE1 -0.01 0.05 -0.14 -0.04 10.20 10.06 1vmoA1 TRP 73 HE3 -0.13 0.00 -0.42 -0.04 7.59 7.00 1vmoA1 TRP 73 HZ2 0.01 0.04 -0.17 -0.04 7.44 7.28 1vmoA1 TRP 73 HZ3 -0.00 0.04 -0.63 -0.04 7.13 6.49 1vmoA1 TRP 73 HH2 0.04 -0.01 -0.39 -0.04 7.19 6.78 1vmoA1 THR 74 H 0.11 0.28 0.31 -0.55 8.28 8.43 1vmoA1 THR 74 HA 0.03 0.09 0.65 -0.75 4.39 4.41 1vmoA1 THR 74 HB -0.02 -0.03 0.20 -0.04 4.32 4.43 1vmoA1 THR 74 HG23 0.00 0.05 0.12 -0.04 1.22 1.35 1vmoA1 SER 75 H -0.00 0.07 0.16 -0.55 8.46 8.14 1vmoA1 SER 75 HA 0.02 0.06 0.38 -0.75 4.49 4.20 1vmoA1 SER 75 HB2 0.06 -0.01 0.14 -0.04 3.95 4.11 1vmoA1 SER 75 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 1vmoA1 PHE 76 H 0.25 0.06 0.10 -0.55 8.34 8.19 1vmoA1 PHE 76 HA -0.11 0.25 0.55 -0.75 4.62 4.56 1vmoA1 PHE 76 HB2 -0.03 -0.02 -0.00 -0.04 3.15 3.06 1vmoA1 PHE 76 HB3 -0.05 -0.03 -0.19 -0.04 3.06 2.76 1vmoA1 PHE 76 HD2 -0.04 -0.05 -0.24 -0.04 7.28 6.91 1vmoA1 PHE 76 HE2 -0.06 0.02 -0.37 -0.04 7.38 6.92 1vmoA1 PHE 76 HZ -0.15 0.02 -0.27 -0.04 7.32 6.88 1vmoA1 LEU 77 H -0.07 0.49 0.24 -0.55 8.37 8.48 1vmoA1 LEU 77 HA 0.03 0.12 0.69 -0.75 4.35 4.43 1vmoA1 LEU 77 HB2 -0.37 0.09 0.12 -0.04 1.64 1.44 1vmoA1 LEU 77 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 1vmoA1 LEU 77 HG 0.09 -0.04 -0.07 -0.04 1.64 1.58 1vmoA1 LEU 77 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1vmoA1 LEU 77 HD23 0.00 0.01 -0.16 -0.04 0.89 0.71 1vmoA1 VAL 78 H 0.06 0.20 0.00 -0.55 8.24 7.95 1vmoA1 VAL 78 HA 0.08 0.18 1.16 -0.75 4.13 4.79 1vmoA1 VAL 78 HB 0.03 0.02 -0.09 -0.04 2.12 2.05 1vmoA1 VAL 78 HG13 0.01 0.06 -0.07 -0.04 0.97 0.92 1vmoA1 VAL 78 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.69 1vmoA1 CYS 79 H 0.04 0.78 0.26 -0.55 8.50 9.03 1vmoA1 CYS 79 HA 0.04 0.02 0.32 -0.75 4.58 4.21 1vmoA1 CYS 79 HB2 0.02 0.22 -0.05 -0.04 2.97 3.13 1vmoA1 CYS 79 HB3 -0.01 -0.29 -0.29 -0.04 2.97 2.34 1vmoA1 PRO 80 HA 0.01 0.11 0.34 -0.51 4.44 4.39 1vmoA1 PRO 80 HB2 -0.01 -0.07 0.11 -0.04 2.28 2.27 1vmoA1 PRO 80 HB3 0.01 0.07 0.11 -0.04 2.02 2.16 1vmoA1 PRO 80 HG2 0.01 -0.00 0.08 -0.04 2.03 2.07 1vmoA1 PRO 80 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 1vmoA1 PRO 80 HD2 -0.00 -0.14 0.13 -0.04 3.68 3.64 1vmoA1 PRO 80 HD3 0.03 0.18 0.17 -0.04 3.65 3.98 1vmoA1 THR 81 H -0.02 -0.16 -0.29 -0.55 8.28 7.26 1vmoA1 THR 81 HA -0.00 0.30 0.98 -0.75 4.39 4.92 1vmoA1 THR 81 HB -0.03 -0.10 -0.05 -0.04 4.32 4.10 1vmoA1 THR 81 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.03 1vmoA1 GLY 82 H -0.09 -0.15 0.05 -0.55 8.43 7.69 1vmoA1 GLY 82 HA2 -0.10 0.22 0.17 -0.51 4.01 3.79 1vmoA1 GLY 82 HA3 -0.34 -0.17 0.47 -0.51 4.01 3.46 1vmoA1 TYR 83 H -0.73 0.09 0.32 -0.55 8.29 7.42 1vmoA1 TYR 83 HA 0.02 0.17 0.82 -0.75 4.56 4.82 1vmoA1 TYR 83 HB2 0.06 0.18 0.19 -0.04 3.06 3.45 1vmoA1 TYR 83 HB3 0.13 0.03 -0.07 -0.04 2.98 3.03 1vmoA1 TYR 83 HD2 -0.00 0.18 -0.14 -0.04 7.15 7.14 1vmoA1 TYR 83 HE2 -0.08 0.05 -0.03 -0.04 6.85 6.75 1vmoA1 LEU 84 H 0.12 0.62 0.44 -0.55 8.37 8.99 1vmoA1 LEU 84 HA 0.03 0.07 0.68 -0.75 4.35 4.38 1vmoA1 LEU 84 HB2 -0.08 0.03 0.15 -0.04 1.64 1.70 1vmoA1 LEU 84 HB3 -0.08 0.02 0.02 -0.04 1.64 1.55 1vmoA1 LEU 84 HG -0.09 -0.08 -0.10 -0.04 1.64 1.33 1vmoA1 LEU 84 HD13 -0.61 -0.01 -0.17 -0.04 0.93 0.11 1vmoA1 LEU 84 HD23 -0.25 0.00 -0.20 -0.04 0.89 0.40 1vmoA1 VAL 85 H 0.10 0.58 0.49 -0.55 8.24 8.86 1vmoA1 VAL 85 HA 0.11 0.30 1.21 -0.75 4.13 4.99 1vmoA1 VAL 85 HB 0.05 -0.05 0.18 -0.04 2.12 2.25 1vmoA1 VAL 85 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 1vmoA1 VAL 85 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.67 1vmoA1 SER 86 H 0.19 0.22 0.41 -0.55 8.46 8.74 1vmoA1 SER 86 HA 0.24 0.27 0.78 -0.75 4.49 5.02 1vmoA1 SER 86 HB2 -0.00 -0.04 -0.38 -0.04 3.95 3.48 1vmoA1 SER 86 HB3 -0.04 -0.10 -0.01 -0.04 3.93 3.75 1vmoA1 PHE 87 H 0.21 0.24 0.24 -0.55 8.34 8.48 1vmoA1 PHE 87 HA -0.09 0.29 1.03 -0.75 4.62 5.09 1vmoA1 PHE 87 HB2 -0.91 0.04 0.08 -0.04 3.15 2.31 1vmoA1 PHE 87 HB3 -0.84 -0.05 -0.14 -0.04 3.06 1.99 1vmoA1 PHE 87 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.01 1vmoA1 PHE 87 HE2 0.11 0.00 -0.23 -0.04 7.38 7.22 1vmoA1 PHE 87 HZ 0.06 0.03 -0.08 -0.04 7.32 7.30 1vmoA1 SER 88 H -0.39 0.60 0.40 -0.55 8.46 8.52 1vmoA1 SER 88 HA -0.59 0.24 0.72 -0.75 4.49 4.11 1vmoA1 SER 88 HB2 -2.24 -0.01 -0.14 -0.04 3.95 1.51 1vmoA1 SER 88 HB3 -1.29 -0.09 0.02 -0.04 3.93 2.53 1vmoA1 LEU 89 H -0.16 0.24 0.14 -0.55 8.37 8.04 1vmoA1 LEU 89 HA 0.07 0.24 1.15 -0.75 4.35 5.06 1vmoA1 LEU 89 HB2 0.06 -0.03 -0.04 -0.04 1.64 1.59 1vmoA1 LEU 89 HB3 -0.01 -0.00 -0.06 -0.04 1.64 1.52 1vmoA1 LEU 89 HG 0.03 0.04 0.04 -0.04 1.64 1.71 1vmoA1 LEU 89 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 1vmoA1 LEU 89 HD23 0.07 0.00 -0.12 -0.04 0.89 0.80 1vmoA1 ARG 90 H -0.14 0.56 0.24 -0.55 8.46 8.57 1vmoA1 ARG 90 HA -0.52 0.33 0.58 -0.75 4.34 3.98 1vmoA1 ARG 90 HB2 -1.71 -0.04 -0.20 -0.04 1.90 -0.09 1vmoA1 ARG 90 HB3 -0.40 -0.15 0.06 -0.04 1.80 1.27 1vmoA1 ARG 90 HG2 -0.31 0.09 -0.59 -0.04 1.67 0.81 1vmoA1 ARG 90 HG3 -0.65 -0.08 -0.66 -0.04 1.67 0.24 1vmoA1 ARG 90 HD2 -0.82 -0.06 -0.23 -0.04 3.22 2.06 1vmoA1 ARG 90 HD3 -0.28 0.13 -0.22 -0.04 3.22 2.82 1vmoA1 SER 91 H -0.15 0.75 0.31 -0.55 8.46 8.83 1vmoA1 SER 91 HA -0.04 0.11 0.77 -0.75 4.49 4.58 1vmoA1 SER 91 HB2 -0.01 0.13 0.07 -0.04 3.95 4.10 1vmoA1 SER 91 HB3 -0.03 -0.03 -0.19 -0.04 3.93 3.64 1vmoA1 GLU 92 H 0.01 0.17 0.14 -0.55 8.60 8.37 1vmoA1 GLU 92 HA 0.00 -0.05 0.76 -0.75 4.29 4.24 1vmoA1 GLU 92 HB2 0.03 0.01 0.17 -0.04 2.09 2.26 1vmoA1 GLU 92 HB3 0.05 -0.09 -0.00 -0.04 1.99 1.91 1vmoA1 GLU 92 HG2 0.02 -0.09 0.01 -0.04 2.34 2.24 1vmoA1 GLU 92 HG3 0.02 0.32 -0.02 -0.04 2.34 2.62 1vmoA1 LYS 93 H 0.01 0.00 0.18 -0.55 8.42 8.06 1vmoA1 LYS 93 HA 0.01 0.11 0.63 -0.75 4.32 4.31 1vmoA1 LYS 93 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1vmoA1 LYS 93 HB3 0.01 -0.03 0.14 -0.04 1.79 1.87 1vmoA1 LYS 93 HG2 0.00 -0.08 0.12 -0.04 1.46 1.46 1vmoA1 LYS 93 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1vmoA1 LYS 93 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 1vmoA1 LYS 93 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1vmoA1 LYS 93 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1vmoA1 LYS 93 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 1vmoA1 SER 94 H 0.03 0.04 0.04 -0.55 8.46 8.02 1vmoA1 SER 94 HA 0.04 0.24 0.92 -0.75 4.49 4.93 1vmoA1 SER 94 HB2 0.09 0.05 0.21 -0.04 3.95 4.26 1vmoA1 SER 94 HB3 0.07 0.15 -0.42 -0.04 3.93 3.69 1vmoA1 GLN 95 H 0.07 0.42 0.02 -0.55 8.47 8.43 1vmoA1 GLN 95 HA 0.03 0.10 0.36 -0.75 4.36 4.10 1vmoA1 GLN 95 HB2 0.03 0.09 -0.26 -0.04 2.15 1.96 1vmoA1 GLN 95 HB3 0.03 -0.16 -0.03 -0.04 2.02 1.82 1vmoA1 GLN 95 HG2 0.02 0.06 0.16 -0.04 2.40 2.60 1vmoA1 GLN 95 HG3 0.02 0.06 0.05 -0.04 2.39 2.47 1vmoA1 GLN 95 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 1vmoA1 GLN 95 HE22 0.01 0.06 0.04 -0.04 7.69 7.76 1vmoA1 GLY 96 H 0.04 0.11 0.07 -0.55 8.43 8.10 1vmoA1 GLY 96 HA2 0.06 0.12 0.37 -0.51 4.01 4.05 1vmoA1 GLY 96 HA3 0.05 0.00 0.32 -0.51 4.01 3.87 1vmoA1 GLY 97 H 0.04 -0.00 -0.07 -0.55 8.43 7.86 1vmoA1 GLY 97 HA2 0.09 0.18 0.59 -0.51 4.01 4.36 1vmoA1 GLY 97 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1vmoA1 GLY 98 H 0.01 0.06 -0.01 -0.55 8.43 7.94 1vmoA1 GLY 98 HA2 -0.02 0.07 0.35 -0.51 4.01 3.89 1vmoA1 GLY 98 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1vmoA1 ASP 99 H 0.11 0.35 0.32 -0.55 8.40 8.63 1vmoA1 ASP 99 HA 0.17 0.08 0.39 -0.75 4.63 4.52 1vmoA1 ASP 99 HB2 0.66 -0.09 0.17 -0.04 2.71 3.42 1vmoA1 ASP 99 HB3 0.45 -0.04 0.13 -0.04 2.70 3.19 1vmoA1 ASP 100 H 0.05 0.41 -0.63 -0.55 8.40 7.69 1vmoA1 ASP 100 HA 0.02 -0.02 0.38 -0.75 4.63 4.25 1vmoA1 ASP 100 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 1vmoA1 ASP 100 HB3 -0.00 0.00 0.08 -0.04 2.70 2.73 1vmoA1 THR 101 H 0.05 0.23 0.29 -0.55 8.28 8.30 1vmoA1 THR 101 HA 0.02 0.22 0.40 -0.75 4.39 4.27 1vmoA1 THR 101 HB 0.06 0.07 -0.19 -0.04 4.32 4.21 1vmoA1 THR 101 HG23 0.10 0.07 -0.09 -0.04 1.22 1.26 1vmoA1 ALA 102 H 0.01 0.05 0.12 -0.55 8.40 8.02 1vmoA1 ALA 102 HA -0.01 0.07 0.79 -0.75 4.34 4.44 1vmoA1 ALA 102 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1vmoA1 ALA 103 H -0.01 0.56 0.33 -0.55 8.40 8.74 1vmoA1 ALA 103 HA -0.00 0.11 0.68 -0.75 4.34 4.38 1vmoA1 ALA 103 HB3 0.02 0.00 -0.01 -0.04 1.41 1.39 1vmoA1 ASN 104 H -0.02 0.77 0.46 -0.55 8.53 9.19 1vmoA1 ASN 104 HA 0.04 0.06 0.95 -0.75 4.76 5.06 1vmoA1 ASN 104 HB2 -0.02 0.18 0.06 -0.04 2.88 3.06 1vmoA1 ASN 104 HB3 0.09 -0.11 -0.02 -0.04 2.79 2.71 1vmoA1 ASN 104 HD21 0.05 -0.09 -0.04 -0.04 7.03 6.91 1vmoA1 ASN 104 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 1vmoA1 ASN 105 H -0.03 0.33 0.31 -0.55 8.53 8.59 1vmoA1 ASN 105 HA 0.11 0.06 0.62 -0.75 4.76 4.80 1vmoA1 ASN 105 HB2 0.00 0.30 -0.27 -0.04 2.88 2.87 1vmoA1 ASN 105 HB3 -0.04 -0.04 -0.14 -0.04 2.79 2.53 1vmoA1 ASN 105 HD21 0.19 0.39 -0.01 -0.04 7.03 7.56 1vmoA1 ASN 105 HD22 0.18 0.01 -0.13 -0.04 7.74 7.76 1vmoA1 ILE 106 H 0.26 0.24 0.20 -0.55 8.25 8.39 1vmoA1 ILE 106 HA 0.18 0.31 0.92 -0.75 4.18 4.83 1vmoA1 ILE 106 HB 0.11 0.03 -0.22 -0.04 1.89 1.76 1vmoA1 ILE 106 HG12 -0.51 -0.00 -0.10 -0.04 1.49 0.85 1vmoA1 ILE 106 HG13 0.02 0.15 0.05 -0.04 1.21 1.39 1vmoA1 ILE 106 HG23 0.23 -0.02 -0.09 -0.04 0.93 1.00 1vmoA1 ILE 106 HD13 -0.16 -0.02 -0.14 -0.04 0.88 0.52 1vmoA1 GLN 107 H -0.10 0.59 0.38 -0.55 8.47 8.79 1vmoA1 GLN 107 HA 0.13 0.26 0.95 -0.75 4.36 4.95 1vmoA1 GLN 107 HB2 -0.07 0.04 -0.07 -0.04 2.15 2.01 1vmoA1 GLN 107 HB3 -0.28 -0.02 -0.01 -0.04 2.02 1.67 1vmoA1 GLN 107 HG2 -0.71 0.03 -0.05 -0.04 2.40 1.64 1vmoA1 GLN 107 HG3 -0.86 -0.08 -0.01 -0.04 2.39 1.39 1vmoA1 GLN 107 HE21 -0.84 0.03 -0.12 -0.04 6.97 6.00 1vmoA1 GLN 107 HE22 -1.12 -0.02 -0.15 -0.04 7.69 6.37 1vmoA1 PHE 108 H 0.31 0.55 0.30 -0.55 8.34 8.95 1vmoA1 PHE 108 HA 0.28 0.30 1.25 -0.75 4.62 5.71 1vmoA1 PHE 108 HB2 -0.04 -0.03 0.02 -0.04 3.15 3.07 1vmoA1 PHE 108 HB3 0.01 0.00 0.01 -0.04 3.06 3.04 1vmoA1 PHE 108 HD2 -0.66 0.03 -0.15 -0.04 7.28 6.46 1vmoA1 PHE 108 HE2 -1.08 -0.00 -0.17 -0.04 7.38 6.09 1vmoA1 PHE 108 HZ -0.36 -0.00 -0.16 -0.04 7.32 6.76 1vmoA1 ARG 109 H 0.34 0.62 0.39 -0.55 8.46 9.26 1vmoA1 ARG 109 HA 0.02 0.33 0.98 -0.75 4.34 4.92 1vmoA1 ARG 109 HB2 -0.67 -0.02 -0.02 -0.04 1.90 1.15 1vmoA1 ARG 109 HB3 -0.22 -0.07 0.08 -0.04 1.80 1.55 1vmoA1 ARG 109 HG2 -0.19 0.06 0.00 -0.04 1.67 1.50 1vmoA1 ARG 109 HG3 -0.37 0.01 -0.05 -0.04 1.67 1.22 1vmoA1 ARG 109 HD2 -0.33 -0.02 -0.05 -0.04 3.22 2.78 1vmoA1 ARG 109 HD3 -0.33 0.03 -0.02 -0.04 3.22 2.86 1vmoA1 CYS 110 H -0.01 0.59 0.17 -0.55 8.50 8.70 1vmoA1 CYS 110 HA -0.03 0.24 0.87 -0.75 4.58 4.91 1vmoA1 CYS 110 HB2 -0.04 -0.14 0.05 -0.04 2.97 2.80 1vmoA1 CYS 110 HB3 -0.07 -0.14 0.07 -0.04 2.97 2.79 1vmoA1 SER 111 H -0.27 0.36 0.34 -0.55 8.46 8.33 1vmoA1 SER 111 HA -0.20 0.17 0.44 -0.75 4.49 4.15 1vmoA1 SER 111 HB2 -0.43 0.08 0.08 -0.04 3.95 3.63 1vmoA1 SER 111 HB3 -0.76 0.11 0.13 -0.04 3.93 3.37 1vmoA1 ASP 112 H -0.14 -0.07 -0.18 -0.55 8.40 7.46 1vmoA1 ASP 112 HA -0.09 0.28 0.76 -0.75 4.63 4.82 1vmoA1 ASP 112 HB2 -0.05 0.12 0.17 -0.04 2.71 2.90 1vmoA1 ASP 112 HB3 -0.08 -0.01 0.08 -0.04 2.70 2.65 1vmoA1 GLU 113 H -0.11 0.36 -0.49 -0.55 8.60 7.82 1vmoA1 GLU 113 HA -0.12 0.11 0.27 -0.75 4.29 3.80 1vmoA1 GLU 113 HB2 -0.07 0.34 0.32 -0.04 2.09 2.65 1vmoA1 GLU 113 HB3 -0.08 -0.04 0.16 -0.04 1.99 1.98 1vmoA1 GLU 113 HG2 -0.09 -0.00 -0.34 -0.04 2.34 1.87 1vmoA1 GLU 113 HG3 -0.08 -0.01 -0.07 -0.04 2.34 2.14 1vmoA1 ALA 114 H -0.05 -0.14 -0.36 -0.55 8.40 7.31 1vmoA1 ALA 114 HA -0.01 0.14 0.44 -0.75 4.34 4.15 1vmoA1 ALA 114 HB3 0.01 -0.01 0.04 -0.04 1.41 1.41 1vmoA1 VAL 115 H 0.03 0.20 0.20 -0.55 8.24 8.12 1vmoA1 VAL 115 HA 0.11 0.31 1.09 -0.75 4.13 4.88 1vmoA1 VAL 115 HB 0.07 -0.04 0.13 -0.04 2.12 2.23 1vmoA1 VAL 115 HG13 0.22 -0.00 -0.20 -0.04 0.97 0.94 1vmoA1 VAL 115 HG23 -0.00 0.03 -0.10 -0.04 0.95 0.83 1vmoA1 LEU 116 H 0.23 0.68 0.20 -0.55 8.37 8.93 1vmoA1 LEU 116 HA 0.17 0.19 0.91 -0.75 4.35 4.86 1vmoA1 LEU 116 HB2 0.43 -0.10 0.06 -0.04 1.64 1.99 1vmoA1 LEU 116 HB3 0.30 0.05 -0.10 -0.04 1.64 1.85 1vmoA1 LEU 116 HG 0.15 -0.06 -0.39 -0.04 1.64 1.31 1vmoA1 LEU 116 HD13 0.19 -0.01 -0.34 -0.04 0.93 0.73 1vmoA1 LEU 116 HD23 0.11 0.03 -0.28 -0.04 0.89 0.70 1vmoA1 VAL 117 H 0.16 0.22 0.09 -0.55 8.24 8.15 1vmoA1 VAL 117 HA 0.21 0.11 1.08 -0.75 4.13 4.78 1vmoA1 VAL 117 HB 0.11 0.01 0.11 -0.04 2.12 2.31 1vmoA1 VAL 117 HG13 0.16 0.05 -0.05 -0.04 0.97 1.08 1vmoA1 VAL 117 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.77 1vmoA1 GLY 118 H 0.44 0.58 0.37 -0.55 8.43 9.27 1vmoA1 GLY 118 HA2 0.23 0.03 0.38 -0.51 4.01 4.13 1vmoA1 GLY 118 HA3 0.44 -0.02 0.33 -0.51 4.01 4.26 1vmoA1 ASP 119 H 0.06 0.13 0.07 -0.55 8.40 8.11 1vmoA1 ASP 119 HA 0.09 0.23 1.03 -0.75 4.63 5.23 1vmoA1 ASP 119 HB2 0.03 -0.05 0.21 -0.04 2.71 2.87 1vmoA1 ASP 119 HB3 0.05 0.03 0.14 -0.04 2.70 2.87 1vmoA1 GLY 120 H 0.11 0.28 -0.24 -0.55 8.43 8.04 1vmoA1 GLY 120 HA2 0.09 0.16 0.80 -0.51 4.01 4.55 1vmoA1 GLY 120 HA3 0.11 0.03 0.40 -0.51 4.01 4.04 1vmoA1 LEU 121 H 0.12 0.52 0.22 -0.55 8.37 8.69 1vmoA1 LEU 121 HA 0.43 0.11 0.67 -0.75 4.35 4.80 1vmoA1 LEU 121 HB2 0.19 0.11 0.20 -0.04 1.64 2.10 1vmoA1 LEU 121 HB3 0.64 -0.11 0.03 -0.04 1.64 2.17 1vmoA1 LEU 121 HG 0.20 -0.00 0.01 -0.04 1.64 1.81 1vmoA1 LEU 121 HD13 0.09 0.01 -0.08 -0.04 0.93 0.91 1vmoA1 LEU 121 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 1vmoA1 SER 122 H -0.52 0.14 0.04 -0.55 8.46 7.59 1vmoA1 SER 122 HA -0.18 0.26 0.80 -0.75 4.49 4.62 1vmoA1 SER 122 HB2 -0.63 -0.01 0.06 -0.04 3.95 3.32 1vmoA1 SER 122 HB3 -0.32 0.01 0.10 -0.04 3.93 3.67 1vmoA1 TRP 123 H 0.32 0.14 -0.30 -0.55 7.97 7.58 1vmoA1 TRP 123 HA -0.04 0.14 0.76 -0.75 4.62 4.72 1vmoA1 TRP 123 HB2 -0.04 0.00 0.07 -0.04 3.23 3.22 1vmoA1 TRP 123 HB3 -0.03 0.02 0.02 -0.04 3.23 3.20 1vmoA1 TRP 123 HD1 -0.02 0.01 0.01 -0.04 7.22 7.18 1vmoA1 TRP 123 HE1 -0.00 0.01 -0.02 -0.04 10.20 10.14 1vmoA1 TRP 123 HE3 -0.02 -0.00 0.02 -0.04 7.59 7.55 1vmoA1 TRP 123 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1vmoA1 TRP 123 HZ3 -0.00 0.09 0.09 -0.04 7.13 7.26 1vmoA1 TRP 123 HH2 0.01 0.08 -0.01 -0.04 7.19 7.23 1vmoA1 GLY 124 H 0.02 0.14 0.10 -0.55 8.43 8.15 1vmoA1 GLY 124 HA2 0.00 -0.03 0.20 -0.51 4.01 3.67 1vmoA1 GLY 124 HA3 -0.02 0.11 0.31 -0.51 4.01 3.90 1vmoA1 ARG 125 H -0.09 0.70 0.14 -0.55 8.46 8.65 1vmoA1 ARG 125 HA -0.13 0.17 0.90 -0.75 4.34 4.53 1vmoA1 ARG 125 HB2 -0.04 -0.09 -0.09 -0.04 1.90 1.64 1vmoA1 ARG 125 HB3 -0.05 0.07 -0.05 -0.04 1.80 1.73 1vmoA1 ARG 125 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 1vmoA1 ARG 125 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.69 1vmoA1 ARG 125 HD2 -0.03 0.06 -0.12 -0.04 3.22 3.09 1vmoA1 ARG 125 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1vmoA1 PHE 126 H -0.01 0.11 0.10 -0.55 8.34 8.00 1vmoA1 PHE 126 HA -0.13 0.21 0.62 -0.75 4.62 4.57 1vmoA1 PHE 126 HB2 -0.13 -0.05 0.08 -0.04 3.15 3.00 1vmoA1 PHE 126 HB3 -0.28 0.13 -0.11 -0.04 3.06 2.75 1vmoA1 PHE 126 HD2 -0.17 -0.00 -0.34 -0.04 7.28 6.73 1vmoA1 PHE 126 HE2 -0.07 -0.01 -0.27 -0.04 7.38 6.98 1vmoA1 PHE 126 HZ -0.01 0.01 -0.23 -0.04 7.32 7.04 1vmoA1 GLY 127 H -0.06 0.56 0.33 -0.55 8.43 8.72 1vmoA1 GLY 127 HA2 -0.05 0.12 0.70 -0.51 4.01 4.27 1vmoA1 GLY 127 HA3 -0.07 -0.02 0.41 -0.51 4.01 3.81 1vmoA1 PRO 128 HA -0.05 0.01 0.46 -0.51 4.44 4.35 1vmoA1 PRO 128 HB2 -0.01 0.17 0.04 -0.04 2.28 2.44 1vmoA1 PRO 128 HB3 0.00 -0.00 0.14 -0.04 2.02 2.12 1vmoA1 PRO 128 HG2 -0.06 -0.00 0.13 -0.04 2.03 2.06 1vmoA1 PRO 128 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1vmoA1 PRO 128 HD2 -0.05 0.05 0.25 -0.04 3.68 3.88 1vmoA1 PRO 128 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 1vmoA1 TRP 129 H 0.20 0.04 0.18 -0.55 7.97 7.85 1vmoA1 TRP 129 HA -0.20 0.13 0.64 -0.75 4.62 4.44 1vmoA1 TRP 129 HB2 -0.08 -0.06 0.11 -0.04 3.23 3.16 1vmoA1 TRP 129 HB3 -0.10 0.12 0.01 -0.04 3.23 3.22 1vmoA1 TRP 129 HD1 -0.06 -0.03 0.03 -0.04 7.22 7.12 1vmoA1 TRP 129 HE1 -0.08 -0.01 -0.07 -0.04 10.20 10.00 1vmoA1 TRP 129 HE3 -0.12 0.01 -0.35 -0.04 7.59 7.10 1vmoA1 TRP 129 HZ2 -0.13 -0.01 -0.14 -0.04 7.44 7.11 1vmoA1 TRP 129 HZ3 -0.06 -0.01 -0.42 -0.04 7.13 6.60 1vmoA1 TRP 129 HH2 -0.09 -0.00 -0.45 -0.04 7.19 6.61 1vmoA1 SER 130 H -0.14 0.37 0.36 -0.55 8.46 8.50 1vmoA1 SER 130 HA -0.08 0.13 0.57 -0.75 4.49 4.36 1vmoA1 SER 130 HB2 0.02 -0.03 0.23 -0.04 3.95 4.13 1vmoA1 SER 130 HB3 -0.74 -0.01 0.09 -0.04 3.93 3.22 1vmoA1 LYS 131 H 0.05 0.06 0.23 -0.55 8.42 8.21 1vmoA1 LYS 131 HA 0.04 0.09 0.52 -0.75 4.32 4.21 1vmoA1 LYS 131 HB2 0.06 -0.02 0.07 -0.04 1.87 1.94 1vmoA1 LYS 131 HB3 0.04 0.00 0.15 -0.04 1.79 1.94 1vmoA1 LYS 131 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 1vmoA1 LYS 131 HG3 0.03 -0.00 0.10 -0.04 1.46 1.55 1vmoA1 LYS 131 HD2 0.05 -0.01 0.11 -0.04 1.69 1.79 1vmoA1 LYS 131 HD3 0.04 0.01 0.05 -0.04 1.68 1.74 1vmoA1 LYS 131 HE2 0.02 0.02 0.05 -0.04 2.99 3.03 1vmoA1 LYS 131 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 1vmoA1 ARG 132 H 0.03 0.09 0.17 -0.55 8.46 8.20 1vmoA1 ARG 132 HA 0.06 0.48 0.91 -0.75 4.34 5.04 1vmoA1 ARG 132 HB2 0.00 -0.04 0.03 -0.04 1.90 1.84 1vmoA1 ARG 132 HB3 -0.00 -0.00 0.00 -0.04 1.80 1.75 1vmoA1 ARG 132 HG2 -0.06 0.04 -0.15 -0.04 1.67 1.46 1vmoA1 ARG 132 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 1vmoA1 ARG 132 HD2 -0.08 0.00 -0.02 -0.04 3.22 3.08 1vmoA1 ARG 132 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.11 1vmoA1 CYS 133 H 0.07 0.61 0.40 -0.55 8.50 9.03 1vmoA1 CYS 133 HA 0.04 0.08 0.43 -0.75 4.58 4.38 1vmoA1 CYS 133 HB2 0.07 -0.07 0.07 -0.04 2.97 3.00 1vmoA1 CYS 133 HB3 0.08 0.14 -0.35 -0.04 2.97 2.79 1vmoA1 LYS 134 H -0.02 0.21 0.14 -0.55 8.42 8.19 1vmoA1 LYS 134 HA -0.15 0.21 0.91 -0.75 4.32 4.54 1vmoA1 LYS 134 HB2 -0.37 0.04 0.27 -0.04 1.87 1.77 1vmoA1 LYS 134 HB3 -1.64 -0.01 0.06 -0.04 1.79 0.16 1vmoA1 LYS 134 HG2 -0.26 -0.01 -0.03 -0.04 1.46 1.12 1vmoA1 LYS 134 HG3 -0.13 -0.05 0.04 -0.04 1.46 1.28 1vmoA1 LYS 134 HD2 -0.15 0.18 0.07 -0.04 1.69 1.74 1vmoA1 LYS 134 HD3 -0.72 -0.09 -0.01 -0.04 1.68 0.82 1vmoA1 LYS 134 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.86 1vmoA1 LYS 134 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 1vmoA1 ILE 135 H 0.03 0.51 0.23 -0.55 8.25 8.47 1vmoA1 ILE 135 HA 0.14 0.21 0.60 -0.75 4.18 4.37 1vmoA1 ILE 135 HB 0.03 0.06 0.16 -0.04 1.89 2.10 1vmoA1 ILE 135 HG12 0.11 0.01 -0.15 -0.04 1.49 1.41 1vmoA1 ILE 135 HG13 0.08 0.11 -0.16 -0.04 1.21 1.20 1vmoA1 ILE 135 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1vmoA1 ILE 135 HD13 -0.06 -0.03 -0.31 -0.04 0.88 0.44 1vmoA1 CYS 136 H 0.24 0.52 0.45 -0.55 8.50 9.16 1vmoA1 CYS 136 HA 0.21 0.05 0.94 -0.75 4.58 5.03 1vmoA1 CYS 136 HB2 0.24 0.04 0.15 -0.04 2.97 3.36 1vmoA1 CYS 136 HB3 0.32 0.05 0.02 -0.04 2.97 3.32 1vmoA1 GLY 137 H 0.25 0.27 0.35 -0.55 8.43 8.75 1vmoA1 GLY 137 HA2 0.04 0.09 0.62 -0.51 4.01 4.25 1vmoA1 GLY 137 HA3 -0.24 0.11 0.45 -0.51 4.01 3.82 1vmoA1 LEU 138 H -0.10 0.69 0.38 -0.55 8.37 8.79 1vmoA1 LEU 138 HA -0.18 0.16 0.86 -0.75 4.35 4.44 1vmoA1 LEU 138 HB2 -0.41 0.04 0.07 -0.04 1.64 1.30 1vmoA1 LEU 138 HB3 0.31 -0.04 -0.24 -0.04 1.64 1.63 1vmoA1 LEU 138 HG 0.00 -0.00 -0.59 -0.04 1.64 1.01 1vmoA1 LEU 138 HD13 0.15 -0.01 -0.27 -0.04 0.93 0.75 1vmoA1 LEU 138 HD23 0.08 0.02 -0.25 -0.04 0.89 0.70 1vmoA1 GLN 139 H -0.32 0.62 0.35 -0.55 8.47 8.58 1vmoA1 GLN 139 HA 0.06 0.15 0.69 -0.75 4.36 4.50 1vmoA1 GLN 139 HB2 0.18 0.02 -0.21 -0.04 2.15 2.09 1vmoA1 GLN 139 HB3 -0.24 -0.02 -0.01 -0.04 2.02 1.71 1vmoA1 GLN 139 HG2 0.35 -0.05 -0.20 -0.04 2.40 2.45 1vmoA1 GLN 139 HG3 0.14 0.07 -0.27 -0.04 2.39 2.28 1vmoA1 GLN 139 HE21 -0.03 -0.05 -0.05 -0.04 6.97 6.80 1vmoA1 GLN 139 HE22 0.12 0.59 -0.03 -0.04 7.69 8.32 1vmoA1 THR 140 H 0.17 0.12 0.21 -0.55 8.28 8.22 1vmoA1 THR 140 HA 0.17 0.28 1.18 -0.75 4.39 5.27 1vmoA1 THR 140 HB 0.03 0.11 0.03 -0.04 4.32 4.46 1vmoA1 THR 140 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1vmoA1 LYS 141 H -0.21 0.75 0.22 -0.55 8.42 8.63 1vmoA1 LYS 141 HA -0.43 0.31 0.66 -0.75 4.32 4.10 1vmoA1 LYS 141 HB2 -2.62 0.00 -0.18 -0.04 1.87 -0.97 1vmoA1 LYS 141 HB3 -0.78 -0.16 0.07 -0.04 1.79 0.88 1vmoA1 LYS 141 HG2 -0.47 -0.01 -0.61 -0.04 1.46 0.33 1vmoA1 LYS 141 HG3 -0.90 -0.01 -0.69 -0.04 1.46 -0.19 1vmoA1 LYS 141 HD2 -0.59 0.04 -0.39 -0.04 1.69 0.71 1vmoA1 LYS 141 HD3 -0.43 0.04 -0.72 -0.04 1.68 0.52 1vmoA1 LYS 141 HE2 -0.90 0.01 -0.21 -0.04 2.99 1.85 1vmoA1 LYS 141 HE3 -2.45 -0.08 -0.21 -0.04 2.99 0.22 1vmoA1 VAL 142 H -0.12 0.52 0.16 -0.55 8.24 8.25 1vmoA1 VAL 142 HA -0.07 0.17 1.09 -0.75 4.13 4.56 1vmoA1 VAL 142 HB -0.01 -0.02 -0.04 -0.04 2.12 2.00 1vmoA1 VAL 142 HG13 -0.00 -0.00 -0.47 -0.04 0.97 0.45 1vmoA1 VAL 142 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.63 1vmoA1 GLU 143 H -0.03 0.84 0.34 -0.55 8.60 9.20 1vmoA1 GLU 143 HA -0.01 -0.09 0.75 -0.75 4.29 4.18 1vmoA1 GLU 143 HB2 -0.00 0.12 0.09 -0.04 2.09 2.25 1vmoA1 GLU 143 HB3 -0.01 0.21 0.16 -0.04 1.99 2.31 1vmoA1 GLU 143 HG2 0.04 -0.13 -0.27 -0.04 2.34 1.95 1vmoA1 GLU 143 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.21 1vmoA1 SER 144 H -0.00 0.10 0.18 -0.55 8.46 8.19 1vmoA1 SER 144 HA 0.01 0.02 0.36 -0.75 4.49 4.12 1vmoA1 SER 144 HB2 0.02 -0.09 0.06 -0.04 3.95 3.91 1vmoA1 SER 144 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 1vmoA1 PRO 145 HA 0.01 0.08 0.34 -0.51 4.44 4.36 1vmoA1 PRO 145 HB2 -0.00 0.14 -0.00 -0.04 2.28 2.37 1vmoA1 PRO 145 HB3 0.01 0.05 -0.09 -0.04 2.02 1.94 1vmoA1 PRO 145 HG2 0.00 -0.06 0.10 -0.04 2.03 2.03 1vmoA1 PRO 145 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1vmoA1 PRO 145 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 1vmoA1 PRO 145 HD3 0.00 0.26 -0.09 -0.04 3.65 3.78 1vmoA1 GLN 146 H 0.00 0.07 -0.12 -0.55 8.47 7.88 1vmoA1 GLN 146 HA -0.07 0.19 0.63 -0.75 4.36 4.35 1vmoA1 GLN 146 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1vmoA1 GLN 146 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 1vmoA1 GLN 146 HG2 -0.00 0.02 -0.00 -0.04 2.40 2.38 1vmoA1 GLN 146 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 1vmoA1 GLN 146 HE21 0.01 -0.03 -0.11 -0.04 6.97 6.80 1vmoA1 GLN 146 HE22 0.01 0.03 -0.08 -0.04 7.69 7.60 1vmoA1 GLY 147 H 0.06 0.23 -0.67 -0.55 8.43 7.51 1vmoA1 GLY 147 HA2 0.08 0.03 0.30 -0.51 4.01 3.92 1vmoA1 GLY 147 HA3 0.09 0.01 0.29 -0.51 4.01 3.88 1vmoA1 LEU 148 H 0.09 0.03 0.13 -0.55 8.37 8.07 1vmoA1 LEU 148 HA 0.35 0.23 0.70 -0.75 4.35 4.87 1vmoA1 LEU 148 HB2 -0.02 -0.04 0.15 -0.04 1.64 1.69 1vmoA1 LEU 148 HB3 -0.12 -0.12 0.11 -0.04 1.64 1.47 1vmoA1 LEU 148 HG -0.02 0.02 0.06 -0.04 1.64 1.66 1vmoA1 LEU 148 HD13 0.13 0.02 -0.04 -0.04 0.93 1.00 1vmoA1 LEU 148 HD23 -0.01 0.00 0.03 -0.04 0.89 0.88 1vmoA1 ARG 149 H -0.82 0.17 0.15 -0.55 8.46 7.40 1vmoA1 ARG 149 HA -0.97 0.10 0.30 -0.75 4.34 3.02 1vmoA1 ARG 149 HB2 -1.75 0.00 0.15 -0.04 1.90 0.26 1vmoA1 ARG 149 HB3 -0.65 -0.03 0.06 -0.04 1.80 1.14 1vmoA1 ARG 149 HG2 -0.42 0.07 0.05 -0.04 1.67 1.33 1vmoA1 ARG 149 HG3 -0.68 -0.03 0.05 -0.04 1.67 0.96 1vmoA1 ARG 149 HD2 -0.46 -0.05 -0.01 -0.04 3.22 2.66 1vmoA1 ARG 149 HD3 -0.31 0.08 -0.08 -0.04 3.22 2.87 1vmoA1 ASP 150 H -0.24 -0.11 -0.57 -0.55 8.40 6.93 1vmoA1 ASP 150 HA -0.17 0.08 0.27 -0.75 4.63 4.06 1vmoA1 ASP 150 HB2 -0.13 -0.09 0.05 -0.04 2.71 2.50 1vmoA1 ASP 150 HB3 -0.09 -0.03 0.04 -0.04 2.70 2.57 1vmoA1 ASP 151 H -0.05 0.03 -0.05 -0.55 8.40 7.79 1vmoA1 ASP 151 HA -0.07 0.32 1.00 -0.75 4.63 5.13 1vmoA1 ASP 151 HB2 -0.06 -0.10 0.00 -0.04 2.71 2.51 1vmoA1 ASP 151 HB3 -0.06 -0.03 0.04 -0.04 2.70 2.61 1vmoA1 THR 152 H 0.01 0.26 -0.25 -0.55 8.28 7.75 1vmoA1 THR 152 HA 0.04 0.49 0.65 -0.75 4.39 4.82 1vmoA1 THR 152 HB 0.22 -0.05 0.01 -0.04 4.32 4.45 1vmoA1 THR 152 HG23 0.11 -0.06 -0.12 -0.04 1.22 1.11 1vmoA1 ALA 153 H 0.00 0.37 0.25 -0.55 8.40 8.48 1vmoA1 ALA 153 HA -0.00 0.21 0.47 -0.75 4.34 4.26 1vmoA1 ALA 153 HB3 -0.02 0.03 -0.13 -0.04 1.41 1.25 1vmoA1 LEU 154 H -0.01 0.51 0.17 -0.55 8.37 8.50 1vmoA1 LEU 154 HA -0.04 0.06 0.73 -0.75 4.35 4.35 1vmoA1 LEU 154 HB2 0.00 -0.02 -0.18 -0.04 1.64 1.40 1vmoA1 LEU 154 HB3 0.00 -0.01 0.07 -0.04 1.64 1.66 1vmoA1 LEU 154 HG -0.02 0.11 -0.03 -0.04 1.64 1.66 1vmoA1 LEU 154 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1vmoA1 LEU 154 HD23 0.01 -0.01 -0.32 -0.04 0.89 0.53 1vmoA1 ASN 155 H -0.11 0.63 0.46 -0.55 8.53 8.96 1vmoA1 ASN 155 HA -0.05 -0.03 0.92 -0.75 4.76 4.85 1vmoA1 ASN 155 HB2 -0.17 0.11 0.01 -0.04 2.88 2.79 1vmoA1 ASN 155 HB3 -0.17 -0.03 -0.30 -0.04 2.79 2.25 1vmoA1 ASN 155 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.91 1vmoA1 ASN 155 HD22 -0.04 0.08 -0.10 -0.04 7.74 7.64 1vmoA1 ASN 156 H -0.21 0.38 0.28 -0.55 8.53 8.43 1vmoA1 ASN 156 HA -0.01 0.15 0.60 -0.75 4.76 4.75 1vmoA1 ASN 156 HB2 -0.24 0.08 -0.30 -0.04 2.88 2.39 1vmoA1 ASN 156 HB3 -0.22 -0.09 -0.11 -0.04 2.79 2.33 1vmoA1 ASN 156 HD21 0.08 0.07 -0.03 -0.04 7.03 7.11 1vmoA1 ASN 156 HD22 0.02 0.09 -0.06 -0.04 7.74 7.74 1vmoA1 VAL 157 H 0.12 0.39 0.22 -0.55 8.24 8.42 1vmoA1 VAL 157 HA 0.11 0.17 0.90 -0.75 4.13 4.55 1vmoA1 VAL 157 HB -0.50 -0.00 -0.25 -0.04 2.12 1.32 1vmoA1 VAL 157 HG13 -0.36 -0.02 -0.02 -0.04 0.97 0.53 1vmoA1 VAL 157 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.64 1vmoA1 ARG 158 H -0.36 0.61 0.39 -0.55 8.46 8.54 1vmoA1 ARG 158 HA -0.28 0.24 0.88 -0.75 4.34 4.42 1vmoA1 ARG 158 HB2 -0.39 0.07 0.10 -0.04 1.90 1.64 1vmoA1 ARG 158 HB3 -0.16 0.04 -0.02 -0.04 1.80 1.62 1vmoA1 ARG 158 HG2 -0.63 -0.04 -0.07 -0.04 1.67 0.89 1vmoA1 ARG 158 HG3 -0.77 -0.04 -0.11 -0.04 1.67 0.71 1vmoA1 ARG 158 HD2 -0.50 0.01 -0.11 -0.04 3.22 2.58 1vmoA1 ARG 158 HD3 -0.64 0.03 -0.13 -0.04 3.22 2.44 1vmoA1 PHE 159 H -0.17 0.53 0.35 -0.55 8.34 8.49 1vmoA1 PHE 159 HA -0.30 0.17 1.03 -0.75 4.62 4.78 1vmoA1 PHE 159 HB2 -0.06 -0.03 0.07 -0.04 3.15 3.09 1vmoA1 PHE 159 HB3 -0.02 0.06 0.16 -0.04 3.06 3.22 1vmoA1 PHE 159 HD2 -0.43 0.12 -0.05 -0.04 7.28 6.87 1vmoA1 PHE 159 HE2 -0.84 -0.01 -0.19 -0.04 7.38 6.30 1vmoA1 PHE 159 HZ -0.03 -0.02 -0.17 -0.04 7.32 7.06 1vmoA1 PHE 160 H 0.17 0.41 0.15 -0.55 8.34 8.51 1vmoA1 PHE 160 HA -0.03 0.28 1.01 -0.75 4.62 5.12 1vmoA1 PHE 160 HB2 0.02 -0.08 -0.05 -0.04 3.15 2.99 1vmoA1 PHE 160 HB3 -0.33 0.07 0.00 -0.04 3.06 2.76 1vmoA1 PHE 160 HD2 -0.70 -0.02 -0.29 -0.04 7.28 6.23 1vmoA1 PHE 160 HE2 -0.32 0.04 -0.32 -0.04 7.38 6.74 1vmoA1 PHE 160 HZ -0.28 -0.00 -0.17 -0.04 7.32 6.83 1vmoA1 CYS 161 H 0.30 0.58 0.29 -0.55 8.50 9.11 1vmoA1 CYS 161 HA 0.19 0.29 0.91 -0.75 4.58 5.21 1vmoA1 CYS 161 HB2 0.18 -0.16 0.01 -0.04 2.97 2.96 1vmoA1 CYS 161 HB3 0.11 -0.01 -0.04 -0.04 2.97 2.99 1vmoA1 CYS 162 H 0.16 0.64 0.33 -0.55 8.50 9.09 1vmoA1 CYS 162 HA 0.18 0.11 0.96 -0.75 4.58 5.08 1vmoA1 CYS 162 HB2 0.34 0.07 0.03 -0.04 2.97 3.37 1vmoA1 CYS 162 HB3 0.18 -0.08 0.08 -0.04 2.97 3.10 1vmoA1 LYS 163 H 0.10 0.19 0.06 -0.55 8.42 8.22 1vmoA1 LYS 163 HA 0.06 0.11 0.19 -0.75 4.32 3.93 1vmoA1 LYS 163 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1vmoA1 LYS 163 HB3 0.04 0.04 0.06 -0.04 1.79 1.89 1vmoA1 LYS 163 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1vmoA1 LYS 163 HG3 0.03 0.02 -0.02 -0.04 1.46 1.46 1vmoA1 LYS 163 HD2 0.02 0.06 -0.11 -0.04 1.69 1.62 1vmoA1 LYS 163 HD3 0.07 -0.19 0.08 -0.04 1.68 1.60 1vmoA1 LYS 163 HE2 0.03 0.22 0.02 -0.04 2.99 3.22 1vmoA1 LYS 163 HE3 0.05 -0.07 0.08 -0.04 2.99 3.00