============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 6 1.000 19.048 -18.487 -6.328 -99.200 -91.000 TYR 27 0.840 24.863 -17.610 -22.495 -99.200 -91.000 TRP 47 1.040 7.509 1.946 -12.589 -99.200 -91.000 TRP6 47 1.020 6.882 3.260 -14.447 -99.200 -91.000 TYR 60 0.840 -6.265 -12.960 -24.554 -99.200 -91.000 HIS 62 0.900 -9.581 -16.903 -30.351 -99.200 -91.000 HIS 63 0.900 -10.210 -21.000 -29.829 -99.200 -91.000 HIS 76 0.900 -13.762 -4.190 -13.739 -99.200 -91.000 HIS 81 0.900 -8.929 5.424 -15.872 -99.200 -91.000 HIS 87 0.900 -8.880 -6.943 -26.887 -99.200 -91.000 HIS 89 0.900 -7.331 -14.314 -35.432 -99.200 -91.000 HIS 93 0.900 -6.080 -22.971 -30.875 -99.200 -91.000 PHE 106 1.000 1.725 -3.491 -4.190 -99.200 -91.000 PHE 123 1.000 5.721 -11.896 -23.797 -99.200 -91.000 PHE 132 1.000 -1.350 10.001 -17.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wvdC1 ASP 8 HA 0.01 -0.01 0.18 -0.75 4.63 4.06 2wvdC1 SER 9 H 0.01 0.16 0.16 -0.55 8.46 8.25 2wvdC1 SER 9 HA 0.01 -0.00 0.35 -0.75 4.49 4.09 2wvdC1 SER 9 HB2 0.01 0.52 0.69 -0.04 3.95 5.13 2wvdC1 SER 9 HB3 0.01 -0.05 -0.29 -0.04 3.93 3.56 2wvdC1 ILE 10 H 0.02 0.25 0.11 -0.55 8.25 8.08 2wvdC1 ILE 10 HA 0.03 0.15 0.56 -0.75 4.18 4.16 2wvdC1 ILE 10 HB 0.02 0.03 0.08 -0.04 1.89 1.98 2wvdC1 ILE 10 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 2wvdC1 ILE 10 HG13 0.02 0.01 -0.10 -0.04 1.21 1.09 2wvdC1 ILE 10 HG23 0.02 0.03 -0.20 -0.04 0.93 0.73 2wvdC1 ILE 10 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 2wvdC1 ILE 11 H 0.05 0.25 0.11 -0.55 8.25 8.11 2wvdC1 ILE 11 HA 0.04 0.18 0.88 -0.75 4.18 4.53 2wvdC1 ILE 11 HB 0.08 0.00 -0.14 -0.04 1.89 1.80 2wvdC1 ILE 11 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 2wvdC1 ILE 11 HG13 0.03 -0.02 -0.39 -0.04 1.21 0.78 2wvdC1 ILE 11 HG23 0.04 0.02 0.03 -0.04 0.93 0.97 2wvdC1 ILE 11 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.83 2wvdC1 ARG 12 H 0.06 0.24 0.15 -0.55 8.46 8.36 2wvdC1 ARG 12 HA 0.08 0.17 0.95 -0.75 4.34 4.79 2wvdC1 ARG 12 HB2 -0.04 0.03 0.03 -0.04 1.90 1.88 2wvdC1 ARG 12 HB3 0.01 0.00 -0.10 -0.04 1.80 1.67 2wvdC1 ARG 12 HG2 0.03 -0.03 0.11 -0.04 1.67 1.73 2wvdC1 ARG 12 HG3 0.01 0.01 -0.11 -0.04 1.67 1.54 2wvdC1 ARG 12 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2wvdC1 ARG 12 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2wvdC1 PHE 13 H -0.15 0.22 0.16 -0.55 8.34 8.01 2wvdC1 PHE 13 HA -0.00 0.18 0.83 -0.75 4.62 4.88 2wvdC1 PHE 13 HB2 -0.00 0.01 0.10 -0.04 3.15 3.22 2wvdC1 PHE 13 HB3 -0.00 0.03 -0.12 -0.04 3.06 2.93 2wvdC1 PHE 13 HD2 -0.00 0.07 -0.13 -0.04 7.28 7.17 2wvdC1 PHE 13 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2wvdC1 PHE 13 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 2wvdC1 SER 14 H 0.14 0.16 0.14 -0.55 8.46 8.35 2wvdC1 SER 14 HA -0.12 0.12 0.69 -0.75 4.49 4.43 2wvdC1 SER 14 HB2 0.02 -0.01 0.07 -0.04 3.95 4.00 2wvdC1 SER 14 HB3 0.03 0.01 -0.05 -0.04 3.93 3.88 2wvdC1 VAL 15 H -0.10 0.19 0.16 -0.55 8.24 7.94 2wvdC1 VAL 15 HA 0.04 0.20 0.93 -0.75 4.13 4.55 2wvdC1 VAL 15 HB -0.09 -0.05 0.06 -0.04 2.12 2.00 2wvdC1 VAL 15 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2wvdC1 VAL 15 HG23 -0.16 0.02 -0.19 -0.04 0.95 0.58 2wvdC1 SER 16 H 0.03 0.21 0.11 -0.55 8.46 8.26 2wvdC1 SER 16 HA -0.00 0.13 0.86 -0.75 4.49 4.73 2wvdC1 SER 16 HB2 0.01 0.01 0.09 -0.04 3.95 4.03 2wvdC1 SER 16 HB3 0.01 0.04 0.02 -0.04 3.93 3.95 2wvdC1 LEU 17 H -0.01 0.23 0.19 -0.55 8.37 8.24 2wvdC1 LEU 17 HA 0.00 0.19 0.90 -0.75 4.35 4.68 2wvdC1 LEU 17 HB2 -0.01 -0.01 -0.02 -0.04 1.64 1.55 2wvdC1 LEU 17 HB3 -0.01 0.02 0.08 -0.04 1.64 1.70 2wvdC1 LEU 17 HG -0.02 0.01 -0.33 -0.04 1.64 1.26 2wvdC1 LEU 17 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.70 2wvdC1 LEU 17 HD23 -0.00 0.07 -0.12 -0.04 0.89 0.80 2wvdC1 GLN 18 H -0.00 0.12 0.15 -0.55 8.47 8.20 2wvdC1 GLN 18 HA -0.00 0.26 0.85 -0.75 4.36 4.71 2wvdC1 GLN 19 H -0.00 0.21 0.15 -0.55 8.47 8.28 2wvdC1 GLN 19 HA -0.00 0.12 0.19 -0.75 4.36 3.91 2wvdC1 GLN 19 HB2 -0.00 0.07 0.14 -0.04 2.15 2.31 2wvdC1 GLN 19 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 2wvdC1 GLN 19 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.39 2wvdC1 GLN 19 HG3 -0.00 -0.05 -0.17 -0.04 2.39 2.12 2wvdC1 GLN 19 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.96 2wvdC1 GLN 19 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 2wvdC1 ASN 20 H -0.00 0.12 -0.02 -0.55 8.53 8.09 2wvdC1 ASN 20 HA -0.00 0.10 0.43 -0.75 4.76 4.54 2wvdC1 ASN 20 HB2 0.00 0.08 -0.02 -0.04 2.88 2.90 2wvdC1 ASN 20 HB3 -0.00 0.06 0.09 -0.04 2.79 2.90 2wvdC1 ASN 20 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 2wvdC1 ASN 20 HD22 0.00 0.06 -0.01 -0.04 7.74 7.76 2wvdC1 LEU 21 H -0.00 0.10 -0.19 -0.55 8.37 7.73 2wvdC1 LEU 21 HA 0.00 0.11 0.55 -0.75 4.35 4.26 2wvdC1 LEU 21 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 2wvdC1 LEU 21 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 2wvdC1 LEU 21 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 2wvdC1 LEU 21 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2wvdC1 LEU 21 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2wvdC1 LEU 22 H -0.01 0.36 -0.22 -0.55 8.37 7.96 2wvdC1 LEU 22 HA -0.01 0.03 0.47 -0.75 4.35 4.08 2wvdC1 LEU 22 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 2wvdC1 LEU 22 HB3 -0.01 0.17 0.14 -0.04 1.64 1.90 2wvdC1 LEU 22 HG -0.01 -0.01 -0.21 -0.04 1.64 1.37 2wvdC1 LEU 22 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.89 2wvdC1 LEU 22 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2wvdC1 ASP 23 H -0.00 0.57 0.01 -0.55 8.40 8.43 2wvdC1 ASP 23 HA -0.00 0.02 0.44 -0.75 4.63 4.33 2wvdC1 ASP 23 HB2 -0.00 0.06 0.21 -0.04 2.71 2.94 2wvdC1 ASP 23 HB3 -0.00 -0.00 0.00 -0.04 2.70 2.66 2wvdC1 GLU 24 H -0.00 0.65 -0.08 -0.55 8.60 8.62 2wvdC1 GLU 24 HA 0.00 0.02 0.43 -0.75 4.29 3.98 2wvdC1 GLU 24 HB2 -0.00 0.11 0.20 -0.04 2.09 2.35 2wvdC1 GLU 24 HB3 0.00 -0.02 0.02 -0.04 1.99 1.96 2wvdC1 GLU 24 HG2 0.00 0.08 0.11 -0.04 2.34 2.50 2wvdC1 GLU 24 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 2wvdC1 LEU 25 H -0.01 0.48 -0.25 -0.55 8.37 8.04 2wvdC1 LEU 25 HA -0.02 0.03 0.44 -0.75 4.35 4.04 2wvdC1 LEU 25 HB2 -0.02 0.04 0.11 -0.04 1.64 1.72 2wvdC1 LEU 25 HB3 -0.02 0.10 0.19 -0.04 1.64 1.87 2wvdC1 LEU 25 HG -0.04 -0.03 -0.28 -0.04 1.64 1.24 2wvdC1 LEU 25 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2wvdC1 LEU 25 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2wvdC1 ASP 26 H -0.01 0.65 -0.05 -0.55 8.40 8.45 2wvdC1 ASP 26 HA -0.00 -0.00 0.49 -0.75 4.63 4.36 2wvdC1 ASP 26 HB2 -0.00 0.11 0.15 -0.04 2.71 2.93 2wvdC1 ASP 26 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 2wvdC1 ASN 27 H 0.00 0.57 -0.17 -0.55 8.53 8.38 2wvdC1 ASN 27 HA 0.01 0.03 0.51 -0.75 4.76 4.56 2wvdC1 ASN 27 HB2 0.00 0.11 0.13 -0.04 2.88 3.08 2wvdC1 ASN 27 HB3 0.01 0.09 0.12 -0.04 2.79 2.96 2wvdC1 ASN 27 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.95 2wvdC1 ASN 27 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2wvdC1 ARG 28 H 0.01 0.48 -0.16 -0.55 8.46 8.23 2wvdC1 ARG 28 HA 0.04 0.04 0.48 -0.75 4.34 4.14 2wvdC1 ARG 28 HB2 0.01 0.05 0.12 -0.04 1.90 2.05 2wvdC1 ARG 28 HB3 -0.00 0.09 0.15 -0.04 1.80 2.00 2wvdC1 ARG 28 HG2 0.02 -0.00 -0.01 -0.04 1.67 1.63 2wvdC1 ARG 28 HG3 0.06 -0.02 -0.18 -0.04 1.67 1.48 2wvdC1 ARG 28 HD2 0.09 0.01 0.01 -0.04 3.22 3.29 2wvdC1 ARG 28 HD3 0.08 -0.07 0.14 -0.04 3.22 3.33 2wvdC1 ILE 29 H 0.02 0.45 -0.20 -0.55 8.25 7.98 2wvdC1 ILE 29 HA 0.19 -0.04 0.39 -0.75 4.18 3.97 2wvdC1 ILE 29 HB 0.03 0.11 0.10 -0.04 1.89 2.09 2wvdC1 ILE 29 HG12 -0.06 -0.09 -0.03 -0.04 1.49 1.26 2wvdC1 ILE 29 HG13 -0.03 0.41 0.12 -0.04 1.21 1.66 2wvdC1 ILE 29 HG23 0.08 -0.04 -0.34 -0.04 0.93 0.59 2wvdC1 ILE 29 HD13 -0.03 -0.07 -0.20 -0.04 0.88 0.55 2wvdC1 ILE 30 H 0.04 0.42 -0.27 -0.55 8.25 7.90 2wvdC1 ILE 30 HA 0.03 0.07 0.38 -0.75 4.18 3.92 2wvdC1 ILE 30 HB 0.02 0.09 0.18 -0.04 1.89 2.14 2wvdC1 ILE 30 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 2wvdC1 ILE 30 HG13 0.02 -0.00 0.04 -0.04 1.21 1.23 2wvdC1 ILE 30 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2wvdC1 ILE 30 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 2wvdC1 LYS 31 H 0.04 0.46 -0.10 -0.55 8.42 8.26 2wvdC1 LYS 31 HA 0.01 0.04 0.47 -0.75 4.32 4.09 2wvdC1 LYS 31 HB2 0.04 0.04 0.17 -0.04 1.87 2.08 2wvdC1 LYS 31 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 2wvdC1 LYS 31 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2wvdC1 LYS 31 HG3 0.02 0.08 0.09 -0.04 1.46 1.61 2wvdC1 LYS 31 HD2 0.02 0.00 -0.08 -0.04 1.69 1.59 2wvdC1 LYS 31 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2wvdC1 LYS 31 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2wvdC1 LYS 31 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2wvdC1 ASN 32 H 0.08 0.48 -0.17 -0.55 8.53 8.38 2wvdC1 ASN 32 HA -0.03 0.13 0.55 -0.75 4.76 4.66 2wvdC1 ASN 32 HB2 0.26 0.13 0.11 -0.04 2.88 3.35 2wvdC1 ASN 32 HB3 -0.12 -0.06 0.14 -0.04 2.79 2.71 2wvdC1 ASN 32 HD21 0.08 -0.03 -0.00 -0.04 7.03 7.03 2wvdC1 ASN 32 HD22 0.14 -0.02 0.02 -0.04 7.74 7.83 2wvdC1 GLY 33 H 0.01 0.26 -0.58 -0.55 8.43 7.57 2wvdC1 GLY 33 HA2 -0.02 0.06 0.26 -0.51 4.01 3.81 2wvdC1 GLY 33 HA3 -0.08 -0.01 0.31 -0.51 4.01 3.73 2wvdC1 TYR 34 H 0.10 0.20 -0.22 -0.55 8.29 7.82 2wvdC1 TYR 34 HA -0.00 0.04 0.47 -0.75 4.56 4.31 2wvdC1 TYR 34 HB2 -0.00 0.03 0.11 -0.04 3.06 3.16 2wvdC1 TYR 34 HB3 -0.00 -0.15 0.03 -0.04 2.98 2.82 2wvdC1 TYR 34 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 2wvdC1 TYR 34 HE2 0.00 0.01 -0.03 -0.04 6.85 6.78 2wvdC1 SER 35 H 0.16 0.03 0.19 -0.55 8.46 8.28 2wvdC1 SER 35 HA 0.04 0.24 0.46 -0.75 4.49 4.47 2wvdC1 SER 35 HB2 0.03 -0.00 0.07 -0.04 3.95 4.00 2wvdC1 SER 35 HB3 0.03 0.09 0.09 -0.04 3.93 4.10 2wvdC1 SER 36 H 0.08 0.10 0.08 -0.55 8.46 8.17 2wvdC1 SER 36 HA 0.01 0.25 0.57 -0.75 4.49 4.57 2wvdC1 SER 36 HB2 -0.01 -0.06 0.17 -0.04 3.95 4.01 2wvdC1 SER 36 HB3 0.01 0.24 -0.19 -0.04 3.93 3.96 2wvdC1 ARG 37 H -0.02 0.25 0.15 -0.55 8.46 8.29 2wvdC1 ARG 37 HA -0.06 0.14 0.54 -0.75 4.34 4.21 2wvdC1 ARG 37 HB2 -0.05 -0.00 0.12 -0.04 1.90 1.93 2wvdC1 ARG 37 HB3 -0.06 0.04 0.02 -0.04 1.80 1.76 2wvdC1 ARG 37 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.63 2wvdC1 ARG 37 HG3 -0.02 0.01 0.06 -0.04 1.67 1.68 2wvdC1 ARG 37 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 2wvdC1 ARG 37 HD3 -0.04 0.00 -0.00 -0.04 3.22 3.14 2wvdC1 SER 38 H -0.04 0.10 -0.06 -0.55 8.46 7.92 2wvdC1 SER 38 HA -0.07 0.12 0.35 -0.75 4.49 4.13 2wvdC1 SER 38 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 2wvdC1 SER 38 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.89 2wvdC1 GLU 39 H -0.01 0.03 -0.33 -0.55 8.60 7.73 2wvdC1 GLU 39 HA 0.01 0.12 0.38 -0.75 4.29 4.04 2wvdC1 GLU 39 HB2 0.04 0.02 0.08 -0.04 2.09 2.18 2wvdC1 GLU 39 HB3 0.06 -0.04 0.13 -0.04 1.99 2.10 2wvdC1 GLU 39 HG2 0.11 0.03 -0.21 -0.04 2.34 2.23 2wvdC1 GLU 39 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 2wvdC1 LEU 40 H -0.11 0.31 -0.13 -0.55 8.37 7.89 2wvdC1 LEU 40 HA -0.41 0.09 0.41 -0.75 4.35 3.68 2wvdC1 LEU 40 HB2 -0.58 0.01 0.11 -0.04 1.64 1.14 2wvdC1 LEU 40 HB3 -0.22 0.03 0.15 -0.04 1.64 1.55 2wvdC1 LEU 40 HG -0.24 -0.01 -0.22 -0.04 1.64 1.13 2wvdC1 LEU 40 HD13 -0.84 -0.00 0.02 -0.04 0.93 0.07 2wvdC1 LEU 40 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 2wvdC1 VAL 41 H -0.10 0.54 -0.07 -0.55 8.24 8.06 2wvdC1 VAL 41 HA -0.06 0.04 0.45 -0.75 4.13 3.81 2wvdC1 VAL 41 HB -0.06 0.07 0.11 -0.04 2.12 2.20 2wvdC1 VAL 41 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 2wvdC1 VAL 41 HG23 -0.07 0.05 0.05 -0.04 0.95 0.94 2wvdC1 ARG 42 H -0.03 0.49 -0.19 -0.55 8.46 8.18 2wvdC1 ARG 42 HA 0.03 0.00 0.44 -0.75 4.34 4.06 2wvdC1 ARG 42 HB2 0.00 0.30 0.24 -0.04 1.90 2.40 2wvdC1 ARG 42 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 2wvdC1 ARG 42 HG2 0.03 -0.03 0.05 -0.04 1.67 1.67 2wvdC1 ARG 42 HG3 0.04 -0.02 0.07 -0.04 1.67 1.73 2wvdC1 ARG 42 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2wvdC1 ARG 42 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2wvdC1 ASP 43 H -0.03 0.47 -0.21 -0.55 8.40 8.09 2wvdC1 ASP 43 HA 0.01 0.03 0.48 -0.75 4.63 4.40 2wvdC1 ASP 43 HB2 -0.05 0.10 0.17 -0.04 2.71 2.89 2wvdC1 ASP 43 HB3 0.03 -0.03 0.04 -0.04 2.70 2.70 2wvdC1 MET 44 H -0.04 0.43 -0.18 -0.55 8.47 8.13 2wvdC1 MET 44 HA -0.01 0.05 0.56 -0.75 4.52 4.36 2wvdC1 MET 44 HB2 -0.03 0.06 0.21 -0.04 2.15 2.35 2wvdC1 MET 44 HB3 -0.02 -0.05 0.04 -0.04 2.03 1.96 2wvdC1 MET 44 HG2 -0.04 -0.03 0.02 -0.04 2.63 2.54 2wvdC1 MET 44 HG3 -0.10 0.23 0.05 -0.04 2.56 2.70 2wvdC1 MET 44 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.93 2wvdC1 ILE 45 H 0.01 0.69 -0.02 -0.55 8.25 8.37 2wvdC1 ILE 45 HA 0.01 0.02 0.50 -0.75 4.18 3.97 2wvdC1 ILE 45 HB 0.03 0.11 0.20 -0.04 1.89 2.19 2wvdC1 ILE 45 HG12 0.05 -0.04 0.02 -0.04 1.49 1.48 2wvdC1 ILE 45 HG13 0.04 0.21 0.08 -0.04 1.21 1.49 2wvdC1 ILE 45 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2wvdC1 ILE 45 HD13 0.15 -0.03 -0.06 -0.04 0.88 0.91 2wvdC1 ARG 46 H 0.01 0.61 -0.01 -0.55 8.46 8.52 2wvdC1 ARG 46 HA 0.01 0.02 0.36 -0.75 4.34 3.97 2wvdC1 ARG 46 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 2wvdC1 ARG 46 HB3 0.01 0.09 0.17 -0.04 1.80 2.03 2wvdC1 ARG 46 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 2wvdC1 ARG 46 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 2wvdC1 ARG 46 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2wvdC1 ARG 46 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2wvdC1 GLU 47 H 0.00 0.26 -0.60 -0.55 8.60 7.72 2wvdC1 GLU 47 HA 0.00 0.07 0.58 -0.75 4.29 4.20 2wvdC1 GLU 47 HB2 0.01 0.00 0.10 -0.04 2.09 2.17 2wvdC1 GLU 47 HB3 0.00 0.11 0.21 -0.04 1.99 2.27 2wvdC1 GLU 47 HG2 -0.00 0.00 -0.39 -0.04 2.34 1.91 2wvdC1 GLU 47 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2wvdC1 LYS 48 H -0.01 0.55 0.05 -0.55 8.42 8.47 2wvdC1 LYS 48 HA -0.02 0.02 0.48 -0.75 4.32 4.04 2wvdC1 LYS 48 HB2 -0.01 0.08 0.18 -0.04 1.87 2.08 2wvdC1 LYS 48 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 2wvdC1 LYS 48 HG2 -0.01 0.11 0.15 -0.04 1.46 1.67 2wvdC1 LYS 48 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.38 2wvdC1 LYS 48 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 2wvdC1 LYS 48 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2wvdC1 LYS 48 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2wvdC1 LYS 48 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2wvdC1 LEU 49 H -0.01 0.52 -0.22 -0.55 8.37 8.12 2wvdC1 LEU 49 HA -0.01 0.03 0.52 -0.75 4.35 4.13 2wvdC1 LEU 49 HB2 0.00 0.08 0.08 -0.04 1.64 1.76 2wvdC1 LEU 49 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 2wvdC1 LEU 49 HG -0.00 0.10 0.03 -0.04 1.64 1.73 2wvdC1 LEU 49 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2wvdC1 LEU 49 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2wvdC1 VAL 50 H -0.00 0.27 -0.26 -0.55 8.24 7.69 2wvdC1 VAL 50 HA -0.00 0.06 0.44 -0.75 4.13 3.87 2wvdC1 VAL 50 HB -0.00 0.07 0.17 -0.04 2.12 2.33 2wvdC1 VAL 50 HG13 -0.00 -0.03 -0.04 -0.04 0.97 0.86 2wvdC1 VAL 50 HG23 0.00 0.06 0.12 -0.04 0.95 1.09 2wvdC1 GLU 51 H -0.02 0.37 -0.17 -0.55 8.60 8.24 2wvdC1 GLU 51 HA -0.03 0.07 0.37 -0.75 4.29 3.94 2wvdC1 GLU 51 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.07 2wvdC1 GLU 51 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 2wvdC1 GLU 51 HG2 -0.03 0.05 0.12 -0.04 2.34 2.44 2wvdC1 GLU 51 HG3 -0.06 0.01 -0.28 -0.04 2.34 1.97 2wvdC1 ASP 52 H -0.04 0.26 -0.50 -0.55 8.40 7.57 2wvdC1 ASP 52 HA -0.13 -0.03 0.65 -0.75 4.63 4.36 2wvdC1 ASP 52 HB2 -0.03 0.18 0.18 -0.04 2.71 3.01 2wvdC1 ASP 52 HB3 -0.05 -0.11 0.03 -0.04 2.70 2.52 2wvdC1 ASN 53 H -0.23 0.19 0.18 -0.55 8.53 8.13 2wvdC1 ASN 53 HA -0.01 0.18 0.93 -0.75 4.76 5.10 2wvdC1 TRP 54 H 0.17 0.22 0.03 -0.55 7.97 7.85 2wvdC1 TRP 54 HA 0.01 0.20 0.37 -0.75 4.62 4.45 2wvdC1 TRP 54 HB2 0.01 0.02 -0.06 -0.04 3.23 3.16 2wvdC1 TRP 54 HB3 0.02 0.01 0.11 -0.04 3.23 3.32 2wvdC1 TRP 54 HD1 0.02 -0.01 -0.05 -0.04 7.22 7.13 2wvdC1 TRP 54 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.09 2wvdC1 TRP 54 HE3 0.02 0.01 -0.05 -0.04 7.59 7.52 2wvdC1 TRP 54 HZ2 0.00 -0.02 -0.11 -0.04 7.44 7.27 2wvdC1 TRP 54 HZ3 0.02 0.01 -0.50 -0.04 7.13 6.62 2wvdC1 TRP 54 HH2 0.01 0.24 0.27 -0.04 7.19 7.67 2wvdC1 ASN 60 HA -0.03 -0.05 0.23 -0.75 4.76 4.16 2wvdC1 ASP 61 H -0.04 0.14 0.05 -0.55 8.40 8.01 2wvdC1 ASP 61 HA -0.04 0.10 0.86 -0.75 4.63 4.79 2wvdC1 ASP 61 HB2 -0.03 0.01 0.19 -0.04 2.71 2.84 2wvdC1 ASP 61 HB3 -0.03 0.00 0.22 -0.04 2.70 2.86 2wvdC1 GLU 62 H -0.08 0.41 -0.42 -0.55 8.60 7.96 2wvdC1 GLU 62 HA -0.05 0.11 0.79 -0.75 4.29 4.39 2wvdC1 SER 63 H -0.05 0.11 0.14 -0.55 8.46 8.12 2wvdC1 SER 63 HA -0.04 0.03 0.24 -0.75 4.49 3.95 2wvdC1 SER 63 HB2 -0.01 0.03 0.19 -0.04 3.95 4.12 2wvdC1 SER 63 HB3 0.06 0.05 0.05 -0.04 3.93 4.05 2wvdC1 LYS 64 H -0.03 0.82 0.52 -0.55 8.42 9.18 2wvdC1 LYS 64 HA -0.02 0.04 1.13 -0.75 4.32 4.71 2wvdC1 LYS 64 HB2 -0.39 -0.05 -0.01 -0.04 1.87 1.38 2wvdC1 LYS 64 HB3 -0.58 0.12 0.14 -0.04 1.79 1.43 2wvdC1 LYS 64 HG2 -0.38 0.06 -0.37 -0.04 1.46 0.73 2wvdC1 LYS 64 HG3 -0.49 0.01 -0.03 -0.04 1.46 0.91 2wvdC1 LYS 64 HD2 -2.52 -0.05 -0.04 -0.04 1.69 -0.96 2wvdC1 LYS 64 HD3 -1.52 -0.01 -0.15 -0.04 1.68 -0.05 2wvdC1 LYS 64 HE2 -0.58 -0.01 0.08 -0.04 2.99 2.44 2wvdC1 LYS 64 HE3 -0.61 -0.07 0.02 -0.04 2.99 2.28 2wvdC1 ILE 65 H 0.09 0.65 0.39 -0.55 8.25 8.84 2wvdC1 ILE 65 HA -0.05 0.29 1.15 -0.75 4.18 4.82 2wvdC1 ILE 65 HB -0.39 -0.05 -0.01 -0.04 1.89 1.40 2wvdC1 ILE 65 HG12 -0.16 0.05 0.10 -0.04 1.49 1.44 2wvdC1 ILE 65 HG13 -0.45 0.04 0.02 -0.04 1.21 0.78 2wvdC1 ILE 65 HG23 0.03 0.01 -0.04 -0.04 0.93 0.89 2wvdC1 ILE 65 HD13 -0.48 -0.02 -0.05 -0.04 0.88 0.29 2wvdC1 ALA 66 H 0.03 0.70 0.46 -0.55 8.40 9.05 2wvdC1 ALA 66 HA 0.12 0.10 0.86 -0.75 4.34 4.68 2wvdC1 ALA 66 HB3 0.25 0.00 -0.08 -0.04 1.41 1.54 2wvdC1 VAL 67 H -0.01 0.63 0.37 -0.55 8.24 8.68 2wvdC1 VAL 67 HA -0.01 0.33 1.21 -0.75 4.13 4.91 2wvdC1 VAL 67 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 2wvdC1 VAL 67 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 2wvdC1 VAL 67 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.72 2wvdC1 LEU 68 H -0.02 0.66 0.36 -0.55 8.37 8.82 2wvdC1 LEU 68 HA -0.03 0.27 1.04 -0.75 4.35 4.88 2wvdC1 LEU 68 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2wvdC1 LEU 68 HB3 -0.02 -0.03 0.13 -0.04 1.64 1.68 2wvdC1 LEU 68 HG -0.02 -0.00 -0.43 -0.04 1.64 1.14 2wvdC1 LEU 68 HD13 -0.05 0.04 -0.27 -0.04 0.93 0.60 2wvdC1 LEU 68 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 2wvdC1 VAL 69 H -0.00 0.74 0.30 -0.55 8.24 8.73 2wvdC1 VAL 69 HA 0.03 0.28 1.16 -0.75 4.13 4.84 2wvdC1 VAL 69 HB 0.13 -0.05 0.16 -0.04 2.12 2.32 2wvdC1 VAL 69 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 2wvdC1 VAL 69 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 2wvdC1 VAL 70 H 0.08 0.77 0.40 -0.55 8.24 8.94 2wvdC1 VAL 70 HA 0.12 0.34 1.07 -0.75 4.13 4.91 2wvdC1 VAL 70 HB 0.12 -0.05 0.10 -0.04 2.12 2.24 2wvdC1 VAL 70 HG13 0.13 0.01 -0.12 -0.04 0.97 0.95 2wvdC1 VAL 70 HG23 0.00 0.00 -0.21 -0.04 0.95 0.70 2wvdC1 ILE 71 H 0.22 0.63 0.37 -0.55 8.25 8.93 2wvdC1 ILE 71 HA 0.09 0.40 1.05 -0.75 4.18 4.98 2wvdC1 ILE 71 HB 0.16 -0.06 0.10 -0.04 1.89 2.06 2wvdC1 ILE 71 HG12 -0.01 -0.00 -0.02 -0.04 1.49 1.42 2wvdC1 ILE 71 HG13 0.14 -0.05 -0.51 -0.04 1.21 0.74 2wvdC1 ILE 71 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2wvdC1 ILE 71 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.52 2wvdC1 TYR 72 H -0.17 0.50 0.37 -0.55 8.29 8.44 2wvdC1 TYR 72 HA 0.04 0.22 1.02 -0.75 4.56 5.09 2wvdC1 TYR 72 HB2 0.03 0.10 -0.05 -0.04 3.06 3.10 2wvdC1 TYR 72 HB3 0.04 -0.01 -0.22 -0.04 2.98 2.75 2wvdC1 TYR 72 HD2 0.05 0.07 -0.41 -0.04 7.15 6.82 2wvdC1 TYR 72 HE2 0.09 -0.00 -0.19 -0.04 6.85 6.70 2wvdC1 ASP 73 H 0.15 0.48 0.27 -0.55 8.40 8.76 2wvdC1 ASP 73 HA -0.04 0.50 0.85 -0.75 4.63 5.19 2wvdC1 ASP 73 HB2 0.05 0.00 0.15 -0.04 2.71 2.87 2wvdC1 ASP 73 HB3 0.07 -0.04 0.14 -0.04 2.70 2.83 2wvdC1 HIS 74 H -0.02 0.17 -0.02 -0.55 8.41 7.99 2wvdC1 HIS 74 HA 0.12 0.06 0.29 -0.75 4.63 4.34 2wvdC1 HIS 74 HB2 -0.02 -0.00 -0.01 -0.04 3.26 3.20 2wvdC1 HIS 74 HB3 -0.19 0.01 -0.02 -0.04 3.20 2.96 2wvdC1 HIS 74 HD2 -0.31 -0.13 -0.30 -0.04 6.97 6.19 2wvdC1 HIS 74 HE1 0.11 -0.02 0.03 -0.04 7.75 7.82 2wvdC1 HIS 75 H -1.47 0.13 -0.08 -0.55 8.41 6.44 2wvdC1 HIS 75 HA -0.08 0.18 0.93 -0.75 4.63 4.91 2wvdC1 HIS 75 HB2 -0.10 -0.00 0.13 -0.04 3.26 3.25 2wvdC1 HIS 75 HB3 -0.16 0.01 0.08 -0.04 3.20 3.09 2wvdC1 HIS 75 HD2 -0.03 -0.00 0.09 -0.04 6.97 6.99 2wvdC1 HIS 75 HE1 -0.37 0.07 0.04 -0.04 7.75 7.45 2wvdC1 GLN 76 H 0.06 0.54 -0.31 -0.55 8.47 8.21 2wvdC1 GLN 76 HA 0.06 0.10 0.64 -0.75 4.36 4.41 2wvdC1 GLN 76 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 2wvdC1 GLN 76 HB3 0.10 0.16 0.09 -0.04 2.02 2.33 2wvdC1 GLN 76 HG2 0.05 0.08 -0.01 -0.04 2.40 2.48 2wvdC1 GLN 76 HG3 0.04 -0.00 -0.39 -0.04 2.39 1.99 2wvdC1 GLN 76 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 2wvdC1 GLN 76 HE22 0.02 0.07 -0.03 -0.04 7.69 7.71 2wvdC1 ARG 77 H 0.03 0.17 0.06 -0.55 8.46 8.17 2wvdC1 ARG 77 HA 0.03 0.01 0.31 -0.75 4.34 3.93 2wvdC1 GLU 78 H 0.02 0.16 0.27 -0.55 8.60 8.51 2wvdC1 GLU 78 HA 0.00 -0.06 0.40 -0.75 4.29 3.88 2wvdC1 GLU 78 HB2 -0.00 0.20 -0.00 -0.04 2.09 2.25 2wvdC1 GLU 78 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.07 2wvdC1 GLU 78 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 2wvdC1 GLU 78 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 2wvdC1 LEU 79 H 0.02 0.32 -0.21 -0.55 8.37 7.95 2wvdC1 LEU 79 HA -0.02 0.18 0.57 -0.75 4.35 4.32 2wvdC1 LEU 79 HB2 0.03 0.06 -0.09 -0.04 1.64 1.60 2wvdC1 LEU 79 HB3 0.03 0.01 0.04 -0.04 1.64 1.67 2wvdC1 LEU 79 HG -0.15 -0.07 -0.25 -0.04 1.64 1.13 2wvdC1 LEU 79 HD13 -0.03 0.04 -0.03 -0.04 0.93 0.87 2wvdC1 LEU 79 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 2wvdC1 ASN 80 H -0.01 0.14 0.02 -0.55 8.53 8.13 2wvdC1 ASN 80 HA -0.10 0.12 0.40 -0.75 4.76 4.43 2wvdC1 ASN 80 HB2 0.01 0.07 0.10 -0.04 2.88 3.01 2wvdC1 ASN 80 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.76 2wvdC1 ASN 80 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.94 2wvdC1 ASN 80 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 2wvdC1 GLN 81 H -0.03 0.06 -0.23 -0.55 8.47 7.72 2wvdC1 GLN 81 HA -0.06 0.06 0.42 -0.75 4.36 4.02 2wvdC1 GLN 81 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 2wvdC1 GLN 81 HB3 -0.03 0.15 0.02 -0.04 2.02 2.12 2wvdC1 GLN 81 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.35 2wvdC1 GLN 81 HG3 -0.04 0.02 -0.10 -0.04 2.39 2.23 2wvdC1 GLN 81 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.88 2wvdC1 GLN 81 HE22 -0.07 0.01 -0.00 -0.04 7.69 7.59 2wvdC1 ARG 82 H -0.04 0.26 -0.46 -0.55 8.46 7.67 2wvdC1 ARG 82 HA -0.04 0.01 0.40 -0.75 4.34 3.95 2wvdC1 ARG 82 HB2 -0.04 0.16 0.26 -0.04 1.90 2.23 2wvdC1 ARG 82 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 2wvdC1 ARG 82 HG2 -0.02 0.34 0.20 -0.04 1.67 2.15 2wvdC1 ARG 82 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.64 2wvdC1 ARG 82 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.09 2wvdC1 ARG 82 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2wvdC1 MET 83 H -0.08 0.52 -0.12 -0.55 8.47 8.24 2wvdC1 MET 83 HA -0.07 0.05 0.48 -0.75 4.52 4.23 2wvdC1 MET 83 HB2 -0.11 0.04 0.11 -0.04 2.15 2.15 2wvdC1 MET 83 HB3 -0.09 -0.04 -0.00 -0.04 2.03 1.85 2wvdC1 MET 83 HG2 -0.11 0.01 -0.02 -0.04 2.63 2.46 2wvdC1 MET 83 HG3 -0.16 0.24 -0.01 -0.04 2.56 2.59 2wvdC1 MET 83 HE3 -0.81 -0.02 -0.22 -0.04 2.10 1.02 2wvdC1 ILE 84 H -0.09 0.63 -0.10 -0.55 8.25 8.13 2wvdC1 ILE 84 HA -0.11 0.01 0.42 -0.75 4.18 3.74 2wvdC1 ILE 84 HB -0.16 0.07 0.19 -0.04 1.89 1.95 2wvdC1 ILE 84 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 2wvdC1 ILE 84 HG13 -0.06 0.08 0.01 -0.04 1.21 1.20 2wvdC1 ILE 84 HG23 -0.55 -0.01 -0.16 -0.04 0.93 0.17 2wvdC1 ILE 84 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 2wvdC1 ASP 85 H -0.13 0.73 -0.06 -0.55 8.40 8.40 2wvdC1 ASP 85 HA -0.14 -0.01 0.40 -0.75 4.63 4.14 2wvdC1 ASP 85 HB2 -0.05 0.14 0.13 -0.04 2.71 2.89 2wvdC1 ASP 85 HB3 -0.03 -0.04 0.00 -0.04 2.70 2.59 2wvdC1 ILE 86 H -0.05 0.36 -0.43 -0.55 8.25 7.58 2wvdC1 ILE 86 HA -0.00 0.04 0.38 -0.75 4.18 3.84 2wvdC1 ILE 86 HB -0.03 0.12 0.16 -0.04 1.89 2.09 2wvdC1 ILE 86 HG12 -0.02 -0.06 -0.03 -0.04 1.49 1.34 2wvdC1 ILE 86 HG13 -0.03 0.09 0.02 -0.04 1.21 1.25 2wvdC1 ILE 86 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 2wvdC1 ILE 86 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.59 2wvdC1 GLN 87 H 0.00 0.53 -0.03 -0.55 8.47 8.43 2wvdC1 GLN 87 HA 0.04 0.03 0.51 -0.75 4.36 4.18 2wvdC1 GLN 87 HB2 0.03 -0.07 0.04 -0.04 2.15 2.12 2wvdC1 GLN 87 HB3 0.02 0.10 0.09 -0.04 2.02 2.19 2wvdC1 GLN 87 HG2 0.08 -0.06 -0.06 -0.04 2.40 2.32 2wvdC1 GLN 87 HG3 0.23 0.15 -0.07 -0.04 2.39 2.66 2wvdC1 GLN 87 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2wvdC1 GLN 87 HE22 0.26 0.00 -0.11 -0.04 7.69 7.80 2wvdC1 HIS 88 H 0.15 0.46 -0.29 -0.55 8.41 8.19 2wvdC1 HIS 88 HA 0.02 0.07 0.61 -0.75 4.63 4.57 2wvdC1 HIS 88 HB2 0.01 0.11 0.13 -0.04 3.26 3.47 2wvdC1 HIS 88 HB3 0.01 -0.05 0.01 -0.04 3.20 3.13 2wvdC1 HIS 88 HD2 0.00 -0.07 -0.10 -0.04 6.97 6.75 2wvdC1 HIS 88 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 2wvdC1 ALA 89 H 0.09 0.37 -0.24 -0.55 8.40 8.07 2wvdC1 ALA 89 HA 0.06 0.09 0.64 -0.75 4.34 4.37 2wvdC1 ALA 89 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2wvdC1 SER 90 H 0.06 0.13 -0.61 -0.55 8.46 7.49 2wvdC1 SER 90 HA 0.03 0.07 0.38 -0.75 4.49 4.22 2wvdC1 SER 90 HB2 0.01 -0.05 0.06 -0.04 3.95 3.93 2wvdC1 SER 90 HB3 0.02 0.15 0.13 -0.04 3.93 4.19 2wvdC1 GLY 91 H 0.05 0.29 -0.23 -0.55 8.43 7.99 2wvdC1 GLY 91 HA2 0.04 0.04 0.27 -0.51 4.01 3.85 2wvdC1 GLY 91 HA3 0.05 0.09 0.67 -0.51 4.01 4.31 2wvdC1 THR 92 H 0.05 0.01 -0.34 -0.55 8.28 7.45 2wvdC1 THR 92 HA 0.07 0.13 0.78 -0.75 4.39 4.61 2wvdC1 THR 92 HB 0.04 0.03 -0.10 -0.04 4.32 4.26 2wvdC1 THR 92 HG23 0.04 -0.01 -0.31 -0.04 1.22 0.89 2wvdC1 HIS 93 H 0.13 0.77 0.37 -0.55 8.41 9.13 2wvdC1 HIS 93 HA 0.01 0.16 0.96 -0.75 4.63 5.01 2wvdC1 HIS 93 HB2 0.02 0.03 -0.01 -0.04 3.26 3.27 2wvdC1 HIS 93 HB3 0.04 -0.04 0.15 -0.04 3.20 3.31 2wvdC1 HIS 93 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.96 2wvdC1 HIS 93 HE1 0.04 -0.04 -0.05 -0.04 7.75 7.65 2wvdC1 VAL 94 H -0.24 0.18 0.11 -0.55 8.24 7.74 2wvdC1 VAL 94 HA -0.12 0.08 0.71 -0.75 4.13 4.05 2wvdC1 VAL 94 HB -0.12 0.00 0.08 -0.04 2.12 2.04 2wvdC1 VAL 94 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.63 2wvdC1 VAL 94 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2wvdC1 LEU 95 H -0.11 0.75 0.48 -0.55 8.37 8.95 2wvdC1 LEU 95 HA -0.10 0.16 0.81 -0.75 4.35 4.46 2wvdC1 LEU 95 HB2 -0.07 -0.01 0.05 -0.04 1.64 1.57 2wvdC1 LEU 95 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 2wvdC1 LEU 95 HG -0.06 0.05 -0.10 -0.04 1.64 1.49 2wvdC1 LEU 95 HD13 -0.21 -0.02 -0.15 -0.04 0.93 0.51 2wvdC1 LEU 95 HD23 0.17 0.01 -0.14 -0.04 0.89 0.89 2wvdC1 SER 96 H -0.06 0.33 0.35 -0.55 8.46 8.54 2wvdC1 SER 96 HA -0.02 0.14 0.64 -0.75 4.49 4.50 2wvdC1 SER 96 HB2 -0.01 0.13 -0.16 -0.04 3.95 3.86 2wvdC1 SER 96 HB3 -0.03 -0.08 -0.01 -0.04 3.93 3.77 2wvdC1 THR 97 H -0.00 0.27 0.21 -0.55 8.28 8.21 2wvdC1 THR 97 HA -0.06 0.39 0.99 -0.75 4.39 4.96 2wvdC1 THR 97 HB -0.12 0.05 0.05 -0.04 4.32 4.26 2wvdC1 THR 97 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 2wvdC1 THR 98 H -0.12 0.49 0.35 -0.55 8.28 8.45 2wvdC1 THR 98 HA 0.01 0.18 0.91 -0.75 4.39 4.73 2wvdC1 THR 98 HB -0.04 -0.07 0.09 -0.04 4.32 4.26 2wvdC1 THR 98 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2wvdC1 HIS 99 H 0.13 0.21 0.14 -0.55 8.41 8.34 2wvdC1 HIS 99 HA 0.04 0.37 1.16 -0.75 4.63 5.44 2wvdC1 HIS 99 HB2 0.02 -0.02 0.14 -0.04 3.26 3.37 2wvdC1 HIS 99 HB3 0.03 0.01 -0.03 -0.04 3.20 3.17 2wvdC1 HIS 99 HD2 0.20 0.02 -0.10 -0.04 6.97 7.03 2wvdC1 HIS 99 HE1 0.04 0.01 -0.12 -0.04 7.75 7.63 2wvdC1 ILE 100 H 0.02 0.76 0.32 -0.55 8.25 8.80 2wvdC1 ILE 100 HA 0.03 0.17 0.97 -0.75 4.18 4.59 2wvdC1 ILE 100 HB -0.02 -0.07 0.17 -0.04 1.89 1.93 2wvdC1 ILE 100 HG12 -0.00 -0.04 -0.20 -0.04 1.49 1.21 2wvdC1 ILE 100 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.11 2wvdC1 ILE 100 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 2wvdC1 ILE 100 HD13 0.01 0.03 -0.06 -0.04 0.88 0.82 2wvdC1 HIS 101 H 0.08 0.22 0.10 -0.55 8.41 8.27 2wvdC1 HIS 101 HA -0.15 0.12 0.89 -0.75 4.63 4.74 2wvdC1 HIS 101 HB2 -0.16 -0.01 0.09 -0.04 3.26 3.15 2wvdC1 HIS 101 HB3 -0.09 -0.01 0.21 -0.04 3.20 3.28 2wvdC1 HIS 101 HD2 -0.49 -0.08 0.01 -0.04 6.97 6.37 2wvdC1 HIS 101 HE1 -0.05 -0.08 -0.21 -0.04 7.75 7.37 2wvdC1 MET 102 H -0.21 0.31 0.17 -0.55 8.47 8.19 2wvdC1 MET 102 HA -0.10 0.05 0.39 -0.75 4.52 4.11 2wvdC1 MET 102 HB2 -0.15 -0.03 0.00 -0.04 2.15 1.93 2wvdC1 MET 102 HB3 -0.10 -0.01 0.02 -0.04 2.03 1.90 2wvdC1 MET 102 HG2 -0.07 -0.00 -0.04 -0.04 2.63 2.47 2wvdC1 MET 102 HG3 -0.11 0.02 0.00 -0.04 2.56 2.43 2wvdC1 MET 102 HE3 -0.08 0.00 -0.05 -0.04 2.10 1.93 2wvdC1 ASP 103 H -0.56 0.44 0.06 -0.55 8.40 7.79 2wvdC1 ASP 103 HA -0.16 0.24 0.78 -0.75 4.63 4.74 2wvdC1 ASP 103 HB2 -0.12 0.05 -0.21 -0.04 2.71 2.39 2wvdC1 ASP 103 HB3 -0.09 -0.35 0.04 -0.04 2.70 2.26 2wvdC1 GLU 104 H -0.01 0.17 0.16 -0.55 8.60 8.38 2wvdC1 GLU 104 HA 0.16 0.18 0.61 -0.75 4.29 4.49 2wvdC1 GLU 104 HB2 0.07 0.03 0.14 -0.04 2.09 2.28 2wvdC1 GLU 104 HB3 0.05 -0.01 0.08 -0.04 1.99 2.06 2wvdC1 GLU 104 HG2 -0.07 -0.00 -0.01 -0.04 2.34 2.21 2wvdC1 GLU 104 HG3 0.11 0.03 0.10 -0.04 2.34 2.54 2wvdC1 HIS 105 H 0.07 0.01 -0.06 -0.55 8.41 7.89 2wvdC1 HIS 105 HA -0.19 0.20 0.91 -0.75 4.63 4.80 2wvdC1 HIS 105 HB2 -0.00 -0.01 0.01 -0.04 3.26 3.22 2wvdC1 HIS 105 HB3 -0.03 0.02 0.11 -0.04 3.20 3.26 2wvdC1 HIS 105 HD2 0.06 -0.05 -0.05 -0.04 6.97 6.89 2wvdC1 HIS 105 HE1 0.12 0.03 -0.01 -0.04 7.75 7.84 2wvdC1 ASN 106 H -0.10 0.02 -0.27 -0.55 8.53 7.63 2wvdC1 ASN 106 HA -0.10 0.40 1.11 -0.75 4.76 5.42 2wvdC1 ASN 106 HB2 -0.11 -0.09 0.03 -0.04 2.88 2.67 2wvdC1 ASN 106 HB3 -0.10 0.07 -0.07 -0.04 2.79 2.66 2wvdC1 ASN 106 HD21 -0.01 0.01 -0.15 -0.04 7.03 6.84 2wvdC1 ASN 106 HD22 -0.03 0.04 -0.13 -0.04 7.74 7.58 2wvdC1 CYS 107 H -0.34 0.76 0.37 -0.55 8.50 8.74 2wvdC1 CYS 107 HA -0.23 0.20 1.14 -0.75 4.58 4.94 2wvdC1 CYS 107 HB2 -0.35 -0.07 -0.02 -0.04 2.97 2.49 2wvdC1 CYS 107 HB3 -1.20 0.00 0.06 -0.04 2.97 1.79 2wvdC1 LEU 108 H -0.09 0.68 0.40 -0.55 8.37 8.82 2wvdC1 LEU 108 HA -0.00 0.28 1.05 -0.75 4.35 4.93 2wvdC1 LEU 108 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 2wvdC1 LEU 108 HB3 -0.03 -0.08 0.23 -0.04 1.64 1.71 2wvdC1 LEU 108 HG 0.00 0.08 -0.14 -0.04 1.64 1.55 2wvdC1 LEU 108 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.82 2wvdC1 LEU 108 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 2wvdC1 GLU 109 H 0.09 0.82 0.40 -0.55 8.60 9.37 2wvdC1 GLU 109 HA -0.11 0.38 1.06 -0.75 4.29 4.86 2wvdC1 GLU 109 HB2 0.17 -0.05 -0.10 -0.04 2.09 2.08 2wvdC1 GLU 109 HB3 0.08 -0.05 0.08 -0.04 1.99 2.05 2wvdC1 GLU 109 HG2 -0.26 0.09 -0.13 -0.04 2.34 2.00 2wvdC1 GLU 109 HG3 -1.14 -0.00 -0.08 -0.04 2.34 1.08 2wvdC1 THR 110 H -0.09 0.37 0.30 -0.55 8.28 8.31 2wvdC1 THR 110 HA -0.02 0.25 1.04 -0.75 4.39 4.90 2wvdC1 THR 110 HB -0.03 0.03 -0.03 -0.04 4.32 4.25 2wvdC1 THR 110 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 2wvdC1 ILE 111 H -0.03 0.56 0.29 -0.55 8.25 8.53 2wvdC1 ILE 111 HA -0.05 0.29 1.17 -0.75 4.18 4.84 2wvdC1 ILE 111 HB -0.03 -0.08 0.16 -0.04 1.89 1.91 2wvdC1 ILE 111 HG12 -0.06 0.02 -0.24 -0.04 1.49 1.17 2wvdC1 ILE 111 HG13 -0.04 0.07 -0.30 -0.04 1.21 0.90 2wvdC1 ILE 111 HG23 -0.03 0.00 -0.13 -0.04 0.93 0.73 2wvdC1 ILE 111 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.69 2wvdC1 ILE 112 H -0.04 0.63 0.34 -0.55 8.25 8.63 2wvdC1 ILE 112 HA -0.04 0.27 1.10 -0.75 4.18 4.75 2wvdC1 ILE 112 HB -0.05 -0.14 0.23 -0.04 1.89 1.89 2wvdC1 ILE 112 HG12 -0.03 0.04 -0.04 -0.04 1.49 1.41 2wvdC1 ILE 112 HG13 -0.04 -0.02 -0.06 -0.04 1.21 1.06 2wvdC1 ILE 112 HG23 -0.09 0.02 -0.00 -0.04 0.93 0.82 2wvdC1 ILE 112 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.75 2wvdC1 LEU 113 H -0.03 0.63 0.41 -0.55 8.37 8.83 2wvdC1 LEU 113 HA -0.05 0.18 1.03 -0.75 4.35 4.76 2wvdC1 LEU 113 HB2 0.01 0.03 -0.12 -0.04 1.64 1.52 2wvdC1 LEU 113 HB3 -0.03 -0.03 -0.19 -0.04 1.64 1.35 2wvdC1 LEU 113 HG -0.01 0.05 -0.13 -0.04 1.64 1.51 2wvdC1 LEU 113 HD13 0.04 -0.02 -0.25 -0.04 0.93 0.66 2wvdC1 LEU 113 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.65 2wvdC1 GLN 114 H 0.04 0.65 0.39 -0.55 8.47 9.01 2wvdC1 GLN 114 HA 0.04 0.28 1.07 -0.75 4.36 5.00 2wvdC1 GLN 114 HB2 0.20 0.18 0.16 -0.04 2.15 2.65 2wvdC1 GLN 114 HB3 -0.06 -0.10 -0.04 -0.04 2.02 1.79 2wvdC1 GLN 114 HG2 0.34 -0.02 -0.03 -0.04 2.40 2.64 2wvdC1 GLN 114 HG3 0.22 -0.04 0.14 -0.04 2.39 2.66 2wvdC1 GLN 114 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.92 2wvdC1 GLN 114 HE22 0.13 -0.04 -0.05 -0.04 7.69 7.70 2wvdC1 GLY 115 H 0.06 0.61 0.44 -0.55 8.43 8.99 2wvdC1 GLY 115 HA2 0.06 0.11 0.41 -0.51 4.01 4.07 2wvdC1 GLY 115 HA3 0.05 0.05 0.44 -0.51 4.01 4.05 2wvdC1 ASN 116 H 0.03 0.14 0.12 -0.55 8.53 8.27 2wvdC1 ASN 116 HA -0.09 0.38 0.84 -0.75 4.76 5.14 2wvdC1 ASN 116 HB2 -0.03 0.05 0.13 -0.04 2.88 3.00 2wvdC1 ASN 116 HB3 -0.00 0.09 -0.04 -0.04 2.79 2.80 2wvdC1 ASN 116 HD21 0.10 0.04 0.02 -0.04 7.03 7.16 2wvdC1 ASN 116 HD22 0.03 0.11 0.03 -0.04 7.74 7.87 2wvdC1 SER 117 H -0.14 0.32 0.19 -0.55 8.46 8.29 2wvdC1 SER 117 HA 0.03 0.08 0.31 -0.75 4.49 4.15 2wvdC1 SER 117 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2wvdC1 SER 117 HB3 0.19 0.03 0.02 -0.04 3.93 4.12 2wvdC1 PHE 118 H 0.19 0.10 -0.19 -0.55 8.34 7.89 2wvdC1 PHE 118 HA 0.05 0.10 0.29 -0.75 4.62 4.31 2wvdC1 PHE 118 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 2wvdC1 PHE 118 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 2wvdC1 PHE 118 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 2wvdC1 PHE 118 HE2 0.01 0.04 -0.04 -0.04 7.38 7.34 2wvdC1 PHE 118 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2wvdC1 GLU 119 H 0.15 0.08 -0.18 -0.55 8.60 8.10 2wvdC1 GLU 119 HA -0.06 0.13 0.43 -0.75 4.29 4.03 2wvdC1 GLU 119 HB2 0.05 -0.03 -0.15 -0.04 2.09 1.93 2wvdC1 GLU 119 HB3 0.06 0.43 0.07 -0.04 1.99 2.51 2wvdC1 GLU 119 HG2 0.19 -0.02 0.05 -0.04 2.34 2.52 2wvdC1 GLU 119 HG3 0.09 -0.15 0.07 -0.04 2.34 2.31 2wvdC1 ILE 120 H 0.06 0.43 -0.30 -0.55 8.25 7.89 2wvdC1 ILE 120 HA 0.03 0.03 0.27 -0.75 4.18 3.76 2wvdC1 ILE 120 HB 0.21 0.11 -0.05 -0.04 1.89 2.11 2wvdC1 ILE 120 HG12 0.07 -0.05 -0.30 -0.04 1.49 1.17 2wvdC1 ILE 120 HG13 0.08 0.18 -0.25 -0.04 1.21 1.17 2wvdC1 ILE 120 HG23 0.15 -0.01 -0.27 -0.04 0.93 0.75 2wvdC1 ILE 120 HD13 0.15 -0.02 -0.32 -0.04 0.88 0.66 2wvdC1 GLN 121 H 0.04 0.57 -0.12 -0.55 8.47 8.42 2wvdC1 GLN 121 HA -0.01 0.03 0.44 -0.75 4.36 4.06 2wvdC1 GLN 121 HB2 0.08 0.03 0.07 -0.04 2.15 2.29 2wvdC1 GLN 121 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 2wvdC1 GLN 121 HG2 -0.01 -0.00 -0.06 -0.04 2.40 2.29 2wvdC1 GLN 121 HG3 -0.07 -0.03 -0.23 -0.04 2.39 2.02 2wvdC1 GLN 121 HE21 -0.06 0.02 0.01 -0.04 6.97 6.91 2wvdC1 GLN 121 HE22 -0.06 -0.06 0.03 -0.04 7.69 7.57 2wvdC1 ARG 122 H -0.25 0.52 -0.26 -0.55 8.46 7.92 2wvdC1 ARG 122 HA -0.20 0.00 0.40 -0.75 4.34 3.79 2wvdC1 ARG 122 HB2 -0.71 -0.01 0.10 -0.04 1.90 1.24 2wvdC1 ARG 122 HB3 -0.34 0.11 0.20 -0.04 1.80 1.73 2wvdC1 ARG 122 HG2 -0.16 0.01 -0.02 -0.04 1.67 1.45 2wvdC1 ARG 122 HG3 -0.11 0.02 -0.26 -0.04 1.67 1.29 2wvdC1 ARG 122 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 2wvdC1 ARG 122 HD3 -0.10 -0.11 0.06 -0.04 3.22 3.03 2wvdC1 LEU 123 H -0.08 0.60 -0.18 -0.55 8.37 8.16 2wvdC1 LEU 123 HA -0.04 0.02 0.39 -0.75 4.35 3.97 2wvdC1 LEU 123 HB2 -0.02 0.03 0.06 -0.04 1.64 1.68 2wvdC1 LEU 123 HB3 -0.02 0.13 0.09 -0.04 1.64 1.80 2wvdC1 LEU 123 HG -0.02 -0.02 -0.35 -0.04 1.64 1.20 2wvdC1 LEU 123 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2wvdC1 LEU 123 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 2wvdC1 GLN 124 H -0.05 0.41 -0.36 -0.55 8.47 7.93 2wvdC1 GLN 124 HA -0.05 -0.01 0.36 -0.75 4.36 3.90 2wvdC1 GLN 124 HB2 -0.05 0.00 0.04 -0.04 2.15 2.10 2wvdC1 GLN 124 HB3 -0.06 0.18 0.12 -0.04 2.02 2.22 2wvdC1 GLN 124 HG2 -0.09 -0.02 -0.08 -0.04 2.40 2.17 2wvdC1 GLN 124 HG3 -0.09 -0.12 -0.05 -0.04 2.39 2.09 2wvdC1 GLN 124 HE21 -0.10 -0.06 -0.05 -0.04 6.97 6.72 2wvdC1 GLN 124 HE22 -0.11 0.03 0.04 -0.04 7.69 7.60 2wvdC1 LEU 125 H -0.07 0.43 -0.19 -0.55 8.37 7.98 2wvdC1 LEU 125 HA -0.06 0.02 0.36 -0.75 4.35 3.92 2wvdC1 LEU 125 HB2 -0.07 0.04 0.11 -0.04 1.64 1.68 2wvdC1 LEU 125 HB3 -0.08 0.15 0.17 -0.04 1.64 1.84 2wvdC1 LEU 125 HG -0.04 -0.01 -0.18 -0.04 1.64 1.37 2wvdC1 LEU 125 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2wvdC1 LEU 125 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 2wvdC1 GLU 126 H -0.05 0.49 -0.20 -0.55 8.60 8.29 2wvdC1 GLU 126 HA -0.03 0.05 0.42 -0.75 4.29 3.97 2wvdC1 GLU 126 HB2 -0.03 0.04 0.03 -0.04 2.09 2.08 2wvdC1 GLU 126 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.89 2wvdC1 GLU 126 HG2 -0.04 -0.09 -0.02 -0.04 2.34 2.14 2wvdC1 GLU 126 HG3 -0.05 0.50 0.09 -0.04 2.34 2.83 2wvdC1 ILE 127 H -0.04 0.54 -0.10 -0.55 8.25 8.10 2wvdC1 ILE 127 HA -0.04 0.01 0.45 -0.75 4.18 3.84 2wvdC1 ILE 127 HB -0.04 0.11 0.08 -0.04 1.89 2.00 2wvdC1 ILE 127 HG12 -0.04 0.06 0.05 -0.04 1.49 1.53 2wvdC1 ILE 127 HG13 -0.04 -0.05 -0.05 -0.04 1.21 1.03 2wvdC1 ILE 127 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.67 2wvdC1 ILE 127 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.79 2wvdC1 GLY 128 H -0.05 0.49 -0.35 -0.55 8.43 7.97 2wvdC1 GLY 128 HA2 -0.04 -0.04 0.30 -0.51 4.01 3.72 2wvdC1 GLY 128 HA3 -0.05 0.07 0.26 -0.51 4.01 3.78 2wvdC1 GLY 129 H -0.03 0.26 -0.46 -0.55 8.43 7.66 2wvdC1 GLY 129 HA2 -0.01 0.06 0.41 -0.51 4.01 3.95 2wvdC1 GLY 129 HA3 -0.02 -0.02 0.27 -0.51 4.01 3.74 2wvdC1 LEU 130 H -0.02 0.28 -0.43 -0.55 8.37 7.66 2wvdC1 LEU 130 HA -0.01 0.01 0.54 -0.75 4.35 4.14 2wvdC1 LEU 130 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 2wvdC1 LEU 130 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 2wvdC1 LEU 130 HG -0.03 0.27 0.10 -0.04 1.64 1.93 2wvdC1 LEU 130 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2wvdC1 LEU 130 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.76 2wvdC1 ARG 131 H 0.00 0.10 0.17 -0.55 8.46 8.19 2wvdC1 ARG 131 HA 0.02 0.09 0.60 -0.75 4.34 4.29 2wvdC1 ARG 131 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 2wvdC1 ARG 131 HB3 0.01 -0.01 0.17 -0.04 1.80 1.92 2wvdC1 ARG 131 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.48 2wvdC1 ARG 131 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2wvdC1 GLY 132 H 0.03 0.20 0.16 -0.55 8.43 8.28 2wvdC1 GLY 132 HA2 0.06 -0.04 0.36 -0.51 4.01 3.88 2wvdC1 GLY 132 HA3 0.07 0.18 0.83 -0.51 4.01 4.57 2wvdC1 VAL 133 H 0.04 0.48 -0.21 -0.55 8.24 8.01 2wvdC1 VAL 133 HA 0.14 0.08 0.93 -0.75 4.13 4.53 2wvdC1 VAL 133 HB 0.02 0.23 0.12 -0.04 2.12 2.45 2wvdC1 VAL 133 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2wvdC1 VAL 133 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 2wvdC1 LYS 134 H 0.13 0.72 0.45 -0.55 8.42 9.17 2wvdC1 LYS 134 HA 0.07 0.18 0.80 -0.75 4.32 4.61 2wvdC1 LYS 134 HB2 0.09 -0.00 -0.04 -0.04 1.87 1.88 2wvdC1 LYS 134 HB3 0.07 -0.05 0.08 -0.04 1.79 1.85 2wvdC1 LYS 134 HG2 0.04 -0.04 -0.13 -0.04 1.46 1.29 2wvdC1 LYS 134 HG3 0.08 -0.00 -0.33 -0.04 1.46 1.16 2wvdC1 LYS 134 HD2 0.05 0.00 -0.20 -0.04 1.69 1.50 2wvdC1 LYS 134 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 2wvdC1 LYS 134 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 2wvdC1 LYS 134 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 2wvdC1 PHE 135 H 0.16 0.29 0.20 -0.55 8.34 8.43 2wvdC1 PHE 135 HA 0.00 0.10 0.60 -0.75 4.62 4.57 2wvdC1 PHE 135 HB2 0.01 0.07 -0.28 -0.04 3.15 2.91 2wvdC1 PHE 135 HB3 0.01 -0.11 0.04 -0.04 3.06 2.95 2wvdC1 PHE 135 HD2 -0.00 0.05 -0.06 -0.04 7.28 7.22 2wvdC1 PHE 135 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 2wvdC1 PHE 135 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2wvdC1 ALA 136 H -0.60 0.18 -0.01 -0.55 8.40 7.43 2wvdC1 ALA 136 HA -0.09 0.32 0.76 -0.75 4.34 4.57 2wvdC1 ALA 136 HB3 -0.09 0.02 -0.03 -0.04 1.41 1.27 2wvdC1 LYS 137 H -0.22 0.47 0.24 -0.55 8.42 8.35 2wvdC1 LYS 137 HA -0.26 0.19 1.05 -0.75 4.32 4.55 2wvdC1 LYS 137 HB2 -0.56 -0.05 0.04 -0.04 1.87 1.26 2wvdC1 LYS 137 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 2wvdC1 LYS 137 HG2 -0.09 0.14 -0.07 -0.04 1.46 1.40 2wvdC1 LYS 137 HG3 -0.16 0.00 0.07 -0.04 1.46 1.34 2wvdC1 LYS 137 HD2 0.14 -0.04 -0.02 -0.04 1.69 1.73 2wvdC1 LYS 137 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.59 2wvdC1 LYS 137 HE2 -0.04 0.10 0.01 -0.04 2.99 3.02 2wvdC1 LYS 137 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2wvdC1 LEU 138 H -0.12 0.19 0.21 -0.55 8.37 8.11 2wvdC1 LEU 138 HA -0.07 0.23 0.94 -0.75 4.35 4.70 2wvdC1 LEU 138 HB2 -0.08 0.00 0.03 -0.04 1.64 1.55 2wvdC1 LEU 138 HB3 -0.11 -0.00 0.08 -0.04 1.64 1.57 2wvdC1 LEU 138 HG -0.07 0.02 -0.21 -0.04 1.64 1.34 2wvdC1 LEU 138 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 2wvdC1 LEU 138 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 2wvdC1 THR 139 H -0.07 0.84 0.39 -0.55 8.28 8.89 2wvdC1 THR 139 HA -0.15 0.20 0.98 -0.75 4.39 4.67 2wvdC1 THR 139 HB -0.06 -0.11 0.23 -0.04 4.32 4.35 2wvdC1 THR 139 HG23 -0.08 0.02 -0.08 -0.04 1.22 1.04 2wvdC1 LYS 140 H -0.40 0.24 0.12 -0.55 8.42 7.84 2wvdC1 LYS 140 HA -0.57 -0.02 0.76 -0.75 4.32 3.73 2wvdC1 LYS 140 HB2 -1.25 0.30 0.25 -0.04 1.87 1.13 2wvdC1 LYS 140 HB3 -4.27 -0.05 0.09 -0.04 1.79 -2.49 2wvdC1 LYS 140 HG2 -0.69 -0.08 -0.11 -0.04 1.46 0.54 2wvdC1 LYS 140 HG3 -0.58 0.00 0.02 -0.04 1.46 0.86 2wvdC1 LYS 140 HD2 -0.86 0.06 -0.18 -0.04 1.69 0.66 2wvdC1 LYS 140 HD3 -2.11 -0.06 -0.13 -0.04 1.68 -0.66 2wvdC1 LYS 140 HE2 -0.21 -0.05 -0.08 -0.04 2.99 2.61 2wvdC1 LYS 140 HE3 -0.29 0.04 -0.03 -0.04 2.99 2.68 2wvdC1 ALA 141 H 0.27 0.27 0.39 -0.55 8.40 8.79 2wvdC1 ALA 141 HA 0.02 0.16 0.70 -0.75 4.34 4.47 2wvdC1 ALA 141 HB3 0.10 0.01 0.02 -0.04 1.41 1.51 2wvdC1 SER 142 H 0.47 0.38 0.35 -0.55 8.46 9.11 2wvdC1 SER 142 HA 0.35 0.08 0.54 -0.75 4.49 4.71 2wvdC1 SER 142 HB2 0.15 0.20 -0.10 -0.04 3.95 4.17 2wvdC1 SER 142 HB3 0.15 -0.06 -0.12 -0.04 3.93 3.86 2wvdC1 SER 143 H 0.07 0.13 0.18 -0.55 8.46 8.28 2wvdC1 SER 143 HA -0.08 0.14 0.73 -0.75 4.49 4.52 2wvdC1 SER 143 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2wvdC1 SER 143 HB3 -0.03 0.05 0.06 -0.04 3.93 3.96 2wvdC1 PHE 144 H 0.06 0.69 0.32 -0.55 8.34 8.85 2wvdC1 PHE 144 HA -0.01 0.04 0.66 -0.75 4.62 4.56 2wvdC1 PHE 144 HB2 0.02 0.10 -0.28 -0.04 3.15 2.95 2wvdC1 PHE 144 HB3 -0.00 -0.06 -0.29 -0.04 3.06 2.67 2wvdC1 PHE 144 HD2 0.02 0.05 -0.20 -0.04 7.28 7.10 2wvdC1 PHE 144 HE2 0.03 0.03 -0.08 -0.04 7.38 7.32 2wvdC1 PHE 144 HZ 0.04 0.03 -0.07 -0.04 7.32 7.28 2wvdC1 GLU 145 H -0.70 0.14 0.01 -0.55 8.60 7.49 2wvdC1 GLU 145 HA -0.22 0.23 0.67 -0.75 4.29 4.22