============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 30.728 39.390 0.795 -99.200 -91.000 TYR 27 0.840 42.968 36.746 -9.678 -99.200 -91.000 TYR 62 0.840 34.852 10.317 8.681 -99.200 -91.000 HIS 78 0.900 20.009 7.569 13.120 -99.200 -91.000 HIS 83 0.900 15.140 4.970 2.549 -99.200 -91.000 HIS 89 0.900 31.957 5.262 7.128 -99.200 -91.000 HIS 91 0.900 40.444 3.522 8.133 -99.200 -91.000 HIS 95 0.900 47.208 11.649 10.191 -99.200 -91.000 PHE 108 1.000 12.399 22.944 0.750 -99.200 -91.000 PHE 125 1.000 35.850 16.861 0.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wvcA1 ASP 8 HA 0.01 -0.01 0.13 -0.75 4.63 4.00 2wvcA1 SER 9 H 0.01 0.13 -0.02 -0.55 8.46 8.03 2wvcA1 SER 9 HA 0.01 0.16 0.73 -0.75 4.49 4.64 2wvcA1 SER 9 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 2wvcA1 SER 9 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2wvcA1 ILE 10 H 0.01 0.13 0.10 -0.55 8.25 7.95 2wvcA1 ILE 10 HA 0.03 0.21 0.98 -0.75 4.18 4.64 2wvcA1 ILE 10 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 2wvcA1 ILE 10 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.40 2wvcA1 ILE 10 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 2wvcA1 ILE 10 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 2wvcA1 ILE 10 HD13 0.02 0.03 -0.12 -0.04 0.88 0.76 2wvcA1 ILE 11 H 0.05 0.21 0.10 -0.55 8.25 8.05 2wvcA1 ILE 11 HA 0.04 0.15 0.81 -0.75 4.18 4.42 2wvcA1 ILE 11 HB 0.10 0.00 -0.16 -0.04 1.89 1.79 2wvcA1 ILE 11 HG23 0.04 0.01 0.01 -0.04 0.93 0.94 2wvcA1 ARG 12 H 0.05 0.21 0.16 -0.55 8.46 8.33 2wvcA1 ARG 12 HA 0.02 0.17 0.86 -0.75 4.34 4.63 2wvcA1 ARG 12 HB2 0.02 -0.02 0.08 -0.04 1.90 1.93 2wvcA1 ARG 12 HB3 -0.02 0.02 0.01 -0.04 1.80 1.76 2wvcA1 ARG 12 HG2 -0.01 0.08 -0.11 -0.04 1.67 1.59 2wvcA1 ARG 12 HG3 0.01 0.01 -0.18 -0.04 1.67 1.47 2wvcA1 PHE 13 H -0.16 0.24 0.13 -0.55 8.34 8.00 2wvcA1 PHE 13 HA -0.00 0.16 0.59 -0.75 4.62 4.61 2wvcA1 PHE 13 HB2 -0.00 0.01 0.12 -0.04 3.15 3.23 2wvcA1 PHE 13 HB3 -0.00 0.03 -0.12 -0.04 3.06 2.93 2wvcA1 PHE 13 HD2 -0.00 0.08 -0.19 -0.04 7.28 7.12 2wvcA1 PHE 13 HE2 -0.00 0.01 -0.11 -0.04 7.38 7.23 2wvcA1 PHE 13 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2wvcA1 SER 14 H 0.18 0.17 0.12 -0.55 8.46 8.39 2wvcA1 SER 14 HA -0.10 0.12 0.74 -0.75 4.49 4.50 2wvcA1 SER 14 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 2wvcA1 SER 14 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 2wvcA1 VAL 15 H -0.08 0.21 0.21 -0.55 8.24 8.03 2wvcA1 VAL 15 HA 0.07 0.21 0.85 -0.75 4.13 4.50 2wvcA1 VAL 15 HB -0.06 -0.05 0.01 -0.04 2.12 1.97 2wvcA1 VAL 15 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2wvcA1 VAL 15 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 2wvcA1 SER 16 H 0.03 0.25 0.10 -0.55 8.46 8.30 2wvcA1 SER 16 HA 0.00 0.15 1.00 -0.75 4.49 4.89 2wvcA1 SER 16 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 2wvcA1 SER 16 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 2wvcA1 LEU 17 H -0.00 0.21 0.14 -0.55 8.37 8.17 2wvcA1 LEU 17 HA 0.01 0.23 0.98 -0.75 4.35 4.81 2wvcA1 LEU 17 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.56 2wvcA1 LEU 17 HB3 -0.00 0.01 -0.05 -0.04 1.64 1.56 2wvcA1 LEU 17 HG -0.01 -0.03 -0.30 -0.04 1.64 1.26 2wvcA1 LEU 17 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2wvcA1 LEU 17 HD23 0.00 0.06 -0.04 -0.04 0.89 0.87 2wvcA1 GLN 18 H 0.01 0.20 0.16 -0.55 8.47 8.30 2wvcA1 GLN 18 HA 0.01 0.14 0.67 -0.75 4.36 4.43 2wvcA1 GLN 19 H 0.00 0.22 0.18 -0.55 8.47 8.33 2wvcA1 GLN 19 HA -0.00 0.09 0.33 -0.75 4.36 4.02 2wvcA1 GLN 19 HB2 -0.00 0.01 0.19 -0.04 2.15 2.31 2wvcA1 GLN 19 HB3 -0.00 0.05 -0.02 -0.04 2.02 2.00 2wvcA1 GLN 19 HG2 -0.00 0.03 0.10 -0.04 2.40 2.49 2wvcA1 GLN 19 HG3 -0.00 0.05 0.06 -0.04 2.39 2.45 2wvcA1 GLN 19 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 2wvcA1 GLN 19 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2wvcA1 ASN 20 H 0.00 0.12 -0.20 -0.55 8.53 7.91 2wvcA1 ASN 20 HA 0.00 0.07 0.32 -0.75 4.76 4.39 2wvcA1 ASN 20 HB2 0.01 0.06 0.04 -0.04 2.88 2.95 2wvcA1 ASN 20 HB3 0.00 0.00 0.09 -0.04 2.79 2.84 2wvcA1 ASN 20 HD21 0.04 0.10 -0.02 -0.04 7.03 7.12 2wvcA1 ASN 20 HD22 0.03 0.01 -0.06 -0.04 7.74 7.67 2wvcA1 LEU 21 H 0.01 0.26 -0.26 -0.55 8.37 7.83 2wvcA1 LEU 21 HA 0.00 0.09 0.50 -0.75 4.35 4.20 2wvcA1 LEU 21 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 2wvcA1 LEU 21 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 2wvcA1 LEU 21 HG -0.00 -0.01 -0.01 -0.04 1.64 1.58 2wvcA1 LEU 21 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2wvcA1 LEU 21 HD23 0.01 0.02 0.05 -0.04 0.89 0.92 2wvcA1 LEU 22 H -0.00 0.47 -0.11 -0.55 8.37 8.19 2wvcA1 LEU 22 HA -0.01 0.02 0.41 -0.75 4.35 4.01 2wvcA1 LEU 22 HB2 -0.01 0.00 -0.02 -0.04 1.64 1.57 2wvcA1 LEU 22 HB3 -0.01 0.10 0.10 -0.04 1.64 1.79 2wvcA1 LEU 22 HG -0.01 -0.03 -0.17 -0.04 1.64 1.39 2wvcA1 LEU 22 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2wvcA1 LEU 22 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2wvcA1 ASP 23 H -0.00 0.71 -0.08 -0.55 8.40 8.47 2wvcA1 ASP 23 HA -0.01 0.02 0.42 -0.75 4.63 4.31 2wvcA1 ASP 23 HB2 -0.00 0.09 0.09 -0.04 2.71 2.84 2wvcA1 ASP 23 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 2wvcA1 GLU 24 H -0.00 0.38 -0.28 -0.55 8.60 8.15 2wvcA1 GLU 24 HA -0.00 0.05 0.53 -0.75 4.29 4.11 2wvcA1 GLU 24 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 2wvcA1 GLU 24 HB3 -0.00 0.11 0.17 -0.04 1.99 2.23 2wvcA1 GLU 24 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.29 2wvcA1 GLU 24 HG3 -0.01 -0.02 -0.16 -0.04 2.34 2.11 2wvcA1 LEU 25 H -0.01 0.54 -0.12 -0.55 8.37 8.23 2wvcA1 LEU 25 HA -0.03 0.04 0.46 -0.75 4.35 4.06 2wvcA1 LEU 25 HB2 -0.03 0.06 0.12 -0.04 1.64 1.75 2wvcA1 LEU 25 HB3 -0.03 0.13 0.20 -0.04 1.64 1.90 2wvcA1 LEU 25 HG -0.05 -0.06 -0.18 -0.04 1.64 1.31 2wvcA1 LEU 25 HD13 -0.07 -0.00 -0.00 -0.04 0.93 0.81 2wvcA1 LEU 25 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.78 2wvcA1 ASP 26 H -0.01 0.65 -0.08 -0.55 8.40 8.41 2wvcA1 ASP 26 HA -0.01 -0.03 0.40 -0.75 4.63 4.23 2wvcA1 ASP 26 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 2wvcA1 ASP 26 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.64 2wvcA1 ASN 27 H -0.00 0.49 -0.25 -0.55 8.53 8.23 2wvcA1 ASN 27 HA 0.01 0.01 0.47 -0.75 4.76 4.49 2wvcA1 ASN 27 HB2 0.00 0.01 0.14 -0.04 2.88 2.99 2wvcA1 ASN 27 HB3 0.00 0.12 0.20 -0.04 2.79 3.07 2wvcA1 ASN 27 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2wvcA1 ASN 27 HD22 0.01 -0.02 0.12 -0.04 7.74 7.80 2wvcA1 ARG 28 H -0.01 0.53 -0.21 -0.55 8.46 8.21 2wvcA1 ARG 28 HA 0.02 0.02 0.44 -0.75 4.34 4.06 2wvcA1 ARG 28 HB2 -0.01 0.05 0.11 -0.04 1.90 2.01 2wvcA1 ARG 28 HB3 -0.03 0.08 0.15 -0.04 1.80 1.96 2wvcA1 ARG 28 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2wvcA1 ARG 28 HG3 -0.03 -0.03 -0.15 -0.04 1.67 1.42 2wvcA1 ARG 28 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 2wvcA1 ARG 28 HD3 0.03 -0.06 0.11 -0.04 3.22 3.26 2wvcA1 ILE 29 H -0.00 0.56 -0.16 -0.55 8.25 8.10 2wvcA1 ILE 29 HA 0.09 -0.05 0.36 -0.75 4.18 3.82 2wvcA1 ILE 29 HB 0.02 0.20 0.09 -0.04 1.89 2.16 2wvcA1 ILE 29 HG12 -0.06 -0.08 -0.09 -0.04 1.49 1.22 2wvcA1 ILE 29 HG13 -0.05 0.27 0.03 -0.04 1.21 1.41 2wvcA1 ILE 29 HG23 0.08 -0.05 -0.39 -0.04 0.93 0.53 2wvcA1 ILE 29 HD13 -0.02 -0.07 -0.22 -0.04 0.88 0.53 2wvcA1 ILE 30 H 0.03 0.38 -0.25 -0.55 8.25 7.87 2wvcA1 ILE 30 HA 0.04 0.09 0.44 -0.75 4.18 3.99 2wvcA1 ILE 30 HB 0.02 0.10 0.16 -0.04 1.89 2.12 2wvcA1 ILE 30 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 2wvcA1 ILE 30 HG13 0.02 0.07 0.07 -0.04 1.21 1.33 2wvcA1 ILE 30 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.81 2wvcA1 ILE 30 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 2wvcA1 LYS 31 H 0.03 0.52 -0.02 -0.55 8.42 8.40 2wvcA1 LYS 31 HA 0.02 0.01 0.41 -0.75 4.32 4.01 2wvcA1 LYS 31 HB2 0.03 0.04 0.17 -0.04 1.87 2.08 2wvcA1 LYS 31 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.73 2wvcA1 LYS 31 HG2 0.01 -0.04 0.05 -0.04 1.46 1.45 2wvcA1 LYS 31 HG3 0.02 0.08 0.09 -0.04 1.46 1.60 2wvcA1 LYS 31 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 2wvcA1 LYS 31 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2wvcA1 LYS 31 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2wvcA1 LYS 31 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 2wvcA1 ASN 32 H 0.10 0.47 -0.28 -0.55 8.53 8.27 2wvcA1 ASN 32 HA 0.05 0.16 0.71 -0.75 4.76 4.92 2wvcA1 ASN 32 HB2 0.27 0.11 0.07 -0.04 2.88 3.29 2wvcA1 ASN 32 HB3 0.23 -0.05 0.12 -0.04 2.79 3.05 2wvcA1 ASN 32 HD21 0.06 -0.03 -0.02 -0.04 7.03 7.00 2wvcA1 ASN 32 HD22 0.16 -0.02 -0.00 -0.04 7.74 7.83 2wvcA1 GLY 33 H 0.05 0.31 -0.34 -0.55 8.43 7.90 2wvcA1 GLY 33 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 2wvcA1 GLY 33 HA3 -0.07 0.02 0.36 -0.51 4.01 3.80 2wvcA1 TYR 34 H 0.21 0.40 0.01 -0.55 8.29 8.36 2wvcA1 TYR 34 HA -0.00 0.12 0.75 -0.75 4.56 4.67 2wvcA1 TYR 34 HB2 -0.01 0.02 0.10 -0.04 3.06 3.14 2wvcA1 TYR 34 HB3 -0.01 -0.20 0.09 -0.04 2.98 2.82 2wvcA1 TYR 34 HD2 -0.00 -0.05 -0.12 -0.04 7.15 6.93 2wvcA1 TYR 34 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.78 2wvcA1 SER 35 H 0.13 0.04 0.18 -0.55 8.46 8.26 2wvcA1 SER 35 HA 0.04 0.27 0.73 -0.75 4.49 4.77 2wvcA1 SER 35 HB2 0.04 -0.06 0.08 -0.04 3.95 3.97 2wvcA1 SER 35 HB3 0.02 -0.01 0.06 -0.04 3.93 3.97 2wvcA1 SER 36 H 0.09 0.12 0.11 -0.55 8.46 8.24 2wvcA1 SER 36 HA 0.02 0.22 0.54 -0.75 4.49 4.51 2wvcA1 SER 36 HB2 -0.00 -0.05 0.16 -0.04 3.95 4.02 2wvcA1 SER 36 HB3 0.01 0.26 -0.16 -0.04 3.93 4.00 2wvcA1 ARG 37 H -0.02 0.26 0.14 -0.55 8.46 8.29 2wvcA1 ARG 37 HA -0.05 0.12 0.50 -0.75 4.34 4.16 2wvcA1 ARG 37 HB2 -0.04 -0.00 0.11 -0.04 1.90 1.93 2wvcA1 ARG 37 HB3 -0.05 0.05 0.02 -0.04 1.80 1.78 2wvcA1 ARG 37 HG2 -0.03 0.04 0.00 -0.04 1.67 1.64 2wvcA1 ARG 37 HG3 -0.02 -0.02 0.09 -0.04 1.67 1.68 2wvcA1 ARG 37 HD2 -0.03 0.01 0.05 -0.04 3.22 3.21 2wvcA1 ARG 37 HD3 -0.04 0.02 0.02 -0.04 3.22 3.17 2wvcA1 SER 38 H -0.03 0.11 -0.09 -0.55 8.46 7.90 2wvcA1 SER 38 HA -0.08 0.12 0.34 -0.75 4.49 4.11 2wvcA1 SER 38 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 2wvcA1 SER 38 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 2wvcA1 GLU 39 H 0.00 0.03 -0.42 -0.55 8.60 7.67 2wvcA1 GLU 39 HA 0.04 0.13 0.38 -0.75 4.29 4.09 2wvcA1 GLU 39 HB2 0.07 0.00 0.08 -0.04 2.09 2.19 2wvcA1 GLU 39 HB3 0.13 -0.03 0.17 -0.04 1.99 2.22 2wvcA1 GLU 39 HG2 0.33 0.05 -0.16 -0.04 2.34 2.52 2wvcA1 GLU 39 HG3 0.11 0.06 0.04 -0.04 2.34 2.51 2wvcA1 LEU 40 H -0.09 0.36 -0.07 -0.55 8.37 8.03 2wvcA1 LEU 40 HA -0.63 0.09 0.48 -0.75 4.35 3.53 2wvcA1 LEU 40 HB2 -0.61 -0.00 0.10 -0.04 1.64 1.09 2wvcA1 LEU 40 HB3 -0.23 0.03 0.17 -0.04 1.64 1.57 2wvcA1 LEU 40 HG -0.26 -0.00 -0.24 -0.04 1.64 1.10 2wvcA1 LEU 40 HD13 -0.81 0.00 -0.00 -0.04 0.93 0.08 2wvcA1 LEU 40 HD23 -0.21 0.00 -0.08 -0.04 0.89 0.56 2wvcA1 VAL 41 H -0.10 0.58 -0.01 -0.55 8.24 8.16 2wvcA1 VAL 41 HA -0.06 0.02 0.40 -0.75 4.13 3.73 2wvcA1 VAL 41 HB -0.07 0.07 0.08 -0.04 2.12 2.16 2wvcA1 VAL 41 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 2wvcA1 VAL 41 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2wvcA1 ARG 42 H -0.03 0.38 -0.39 -0.55 8.46 7.88 2wvcA1 ARG 42 HA 0.04 0.03 0.45 -0.75 4.34 4.10 2wvcA1 ARG 42 HB2 0.01 0.12 0.16 -0.04 1.90 2.15 2wvcA1 ARG 42 HB3 0.03 0.11 0.18 -0.04 1.80 2.07 2wvcA1 ARG 42 HG2 0.04 -0.00 -0.13 -0.04 1.67 1.53 2wvcA1 ARG 42 HG3 0.04 -0.02 0.05 -0.04 1.67 1.69 2wvcA1 ARG 42 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2wvcA1 ARG 42 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2wvcA1 ASP 43 H 0.00 0.48 -0.08 -0.55 8.40 8.26 2wvcA1 ASP 43 HA 0.04 0.02 0.49 -0.75 4.63 4.43 2wvcA1 ASP 43 HB2 0.02 0.09 0.24 -0.04 2.71 3.02 2wvcA1 ASP 43 HB3 0.09 -0.03 0.01 -0.04 2.70 2.73 2wvcA1 MET 44 H -0.05 0.63 -0.10 -0.55 8.47 8.40 2wvcA1 MET 44 HA -0.02 0.00 0.41 -0.75 4.52 4.16 2wvcA1 MET 44 HB2 -0.03 0.13 0.17 -0.04 2.15 2.37 2wvcA1 MET 44 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.92 2wvcA1 MET 44 HG2 -0.06 -0.03 0.02 -0.04 2.63 2.52 2wvcA1 MET 44 HG3 -0.12 0.15 -0.01 -0.04 2.56 2.54 2wvcA1 MET 44 HE3 -0.09 -0.01 -0.06 -0.04 2.10 1.90 2wvcA1 ILE 45 H 0.01 0.45 -0.32 -0.55 8.25 7.84 2wvcA1 ILE 45 HA 0.01 0.01 0.38 -0.75 4.18 3.83 2wvcA1 ILE 45 HB 0.04 0.15 0.16 -0.04 1.89 2.20 2wvcA1 ILE 45 HG12 0.05 -0.05 0.01 -0.04 1.49 1.46 2wvcA1 ILE 45 HG13 0.04 0.11 0.06 -0.04 1.21 1.38 2wvcA1 ILE 45 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 2wvcA1 ILE 45 HD13 0.16 -0.03 -0.06 -0.04 0.88 0.90 2wvcA1 ARG 46 H 0.02 0.39 -0.14 -0.55 8.46 8.17 2wvcA1 ARG 46 HA 0.01 0.04 0.47 -0.75 4.34 4.10 2wvcA1 ARG 46 HB2 0.02 0.10 0.16 -0.04 1.90 2.15 2wvcA1 ARG 46 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 2wvcA1 ARG 46 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 2wvcA1 ARG 46 HG3 0.03 0.23 0.10 -0.04 1.67 1.99 2wvcA1 ARG 46 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2wvcA1 ARG 46 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2wvcA1 GLU 47 H 0.01 0.44 -0.14 -0.55 8.60 8.36 2wvcA1 GLU 47 HA 0.01 0.03 0.38 -0.75 4.29 3.95 2wvcA1 GLU 47 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 2wvcA1 GLU 47 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 2wvcA1 GLU 47 HG2 0.02 -0.05 0.02 -0.04 2.34 2.28 2wvcA1 GLU 47 HG3 0.02 0.29 0.10 -0.04 2.34 2.70 2wvcA1 LYS 48 H 0.00 0.57 -0.04 -0.55 8.42 8.40 2wvcA1 LYS 48 HA -0.00 -0.00 0.31 -0.75 4.32 3.87 2wvcA1 LYS 48 HB2 -0.00 0.09 0.15 -0.04 1.87 2.07 2wvcA1 LYS 48 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 2wvcA1 LEU 49 H 0.00 0.40 -0.36 -0.55 8.37 7.87 2wvcA1 LEU 49 HA -0.01 0.01 0.41 -0.75 4.35 4.00 2wvcA1 LEU 49 HB2 0.00 0.18 0.16 -0.04 1.64 1.94 2wvcA1 LEU 49 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 2wvcA1 LEU 49 HG -0.01 -0.05 0.06 -0.04 1.64 1.61 2wvcA1 LEU 49 HD13 -0.01 0.05 0.01 -0.04 0.93 0.94 2wvcA1 LEU 49 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2wvcA1 VAL 50 H 0.00 0.42 -0.41 -0.55 8.24 7.70 2wvcA1 VAL 50 HA -0.00 0.16 0.77 -0.75 4.13 4.31 2wvcA1 VAL 50 HB 0.00 -0.08 0.15 -0.04 2.12 2.14 2wvcA1 VAL 50 HG13 0.00 0.06 -0.02 -0.04 0.97 0.97 2wvcA1 VAL 50 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2wvcA1 GLU 51 H -0.00 0.44 -0.24 -0.55 8.60 8.25 2wvcA1 GLU 51 HA -0.00 0.14 0.94 -0.75 4.29 4.61 2wvcA1 GLU 51 HB2 -0.01 -0.12 0.08 -0.04 2.09 2.00 2wvcA1 GLU 51 HB3 -0.00 0.02 -0.11 -0.04 1.99 1.85 2wvcA1 GLU 51 HG2 -0.00 0.15 0.04 -0.04 2.34 2.48 2wvcA1 GLU 51 HG3 -0.01 0.04 -0.13 -0.04 2.34 2.21 2wvcA1 ASP 52 H -0.01 0.08 0.07 -0.55 8.40 8.00 2wvcA1 ASP 52 HA -0.01 0.11 0.22 -0.75 4.63 4.19 2wvcA1 ASP 52 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.74 2wvcA1 ASP 52 HB3 -0.01 0.02 0.10 -0.04 2.70 2.76 2wvcA1 GLU 56 HA -0.02 -0.04 0.14 -0.75 4.29 3.62 2wvcA1 ASP 57 H -0.03 0.21 0.05 -0.55 8.40 8.08 2wvcA1 ASP 57 HA -0.03 0.14 0.98 -0.75 4.63 4.97 2wvcA1 ASN 58 H -0.03 0.15 0.06 -0.55 8.53 8.17 2wvcA1 ASN 58 HA -0.04 0.09 0.45 -0.75 4.76 4.50 2wvcA1 ASN 58 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.86 2wvcA1 ASN 58 HB3 -0.01 0.08 -0.00 -0.04 2.79 2.82 2wvcA1 ASN 58 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2wvcA1 ASN 58 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.69 2wvcA1 PRO 59 HA -0.32 0.00 0.56 -0.51 4.44 4.17 2wvcA1 PRO 59 HB2 -1.53 -0.05 -0.03 -0.04 2.28 0.63 2wvcA1 PRO 59 HB3 -0.48 0.04 0.06 -0.04 2.02 1.60 2wvcA1 PRO 59 HG2 -0.02 -0.00 0.13 -0.04 2.03 2.10 2wvcA1 PRO 59 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2wvcA1 PRO 59 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 2wvcA1 PRO 59 HD3 -0.10 0.23 0.22 -0.04 3.65 3.97 2wvcA1 ASN 60 H -0.28 0.10 0.28 -0.55 8.53 8.09 2wvcA1 ASN 60 HA 0.09 0.23 0.74 -0.75 4.76 5.06 2wvcA1 ASN 60 HB2 0.03 -0.13 0.20 -0.04 2.88 2.94 2wvcA1 ASN 60 HB3 -0.01 0.19 -0.13 -0.04 2.79 2.80 2wvcA1 ASN 60 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 2wvcA1 ASN 60 HD22 -0.02 0.09 -0.02 -0.04 7.74 7.74 2wvcA1 ASP 61 H 0.10 0.20 0.17 -0.55 8.40 8.32 2wvcA1 ASP 61 HA 0.17 0.08 0.58 -0.75 4.63 4.72 2wvcA1 ASP 61 HB2 0.07 0.02 0.10 -0.04 2.71 2.86 2wvcA1 ASP 61 HB3 0.07 0.03 0.12 -0.04 2.70 2.88 2wvcA1 GLU 62 H 0.02 -0.01 -0.18 -0.55 8.60 7.89 2wvcA1 GLU 62 HA 0.02 0.03 0.43 -0.75 4.29 4.01 2wvcA1 GLU 62 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.03 2wvcA1 GLU 62 HB3 0.00 0.14 -0.04 -0.04 1.99 2.06 2wvcA1 GLU 62 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 2wvcA1 GLU 62 HG3 0.01 -0.11 0.06 -0.04 2.34 2.26 2wvcA1 SER 63 H 0.02 0.08 0.19 -0.55 8.46 8.20 2wvcA1 SER 63 HA 0.02 0.07 0.42 -0.75 4.49 4.25 2wvcA1 SER 63 HB2 0.02 0.03 0.09 -0.04 3.95 4.04 2wvcA1 SER 63 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 2wvcA1 LYS 64 H 0.02 0.42 0.31 -0.55 8.42 8.61 2wvcA1 LYS 64 HA 0.01 0.11 0.83 -0.75 4.32 4.51 2wvcA1 LYS 64 HB2 -0.01 0.04 -0.05 -0.04 1.87 1.81 2wvcA1 LYS 64 HB3 -0.01 -0.04 -0.07 -0.04 1.79 1.64 2wvcA1 LYS 64 HG2 -0.01 -0.04 -0.18 -0.04 1.46 1.19 2wvcA1 LYS 64 HG3 -0.01 0.04 -0.82 -0.04 1.46 0.63 2wvcA1 LYS 64 HD2 -0.03 -0.02 -0.14 -0.04 1.69 1.45 2wvcA1 LYS 64 HD3 -0.03 0.06 -0.15 -0.04 1.68 1.52 2wvcA1 LYS 64 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 2wvcA1 LYS 64 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.79 2wvcA1 ILE 65 H 0.01 0.41 0.24 -0.55 8.25 8.36 2wvcA1 ILE 65 HA 0.01 0.27 1.14 -0.75 4.18 4.84 2wvcA1 ILE 65 HB 0.01 0.00 0.13 -0.04 1.89 1.99 2wvcA1 ILE 65 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.43 2wvcA1 ILE 65 HG13 0.00 0.14 0.15 -0.04 1.21 1.46 2wvcA1 ILE 65 HG23 0.00 -0.00 0.07 -0.04 0.93 0.96 2wvcA1 ILE 65 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2wvcA1 ALA 66 H 0.00 0.77 0.49 -0.55 8.40 9.11 2wvcA1 ALA 66 HA -0.00 0.15 0.98 -0.75 4.34 4.71 2wvcA1 ALA 66 HB3 -0.00 -0.01 -0.16 -0.04 1.41 1.20 2wvcA1 VAL 67 H -0.00 0.90 0.43 -0.55 8.24 9.02 2wvcA1 VAL 67 HA -0.01 0.36 1.14 -0.75 4.13 4.87 2wvcA1 VAL 67 HB 0.00 -0.02 0.15 -0.04 2.12 2.21 2wvcA1 VAL 67 HG13 0.00 -0.02 -0.22 -0.04 0.97 0.69 2wvcA1 VAL 67 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 2wvcA1 LEU 68 H -0.00 0.64 0.31 -0.55 8.37 8.76 2wvcA1 LEU 68 HA 0.02 0.27 0.99 -0.75 4.35 4.89 2wvcA1 LEU 68 HB2 0.00 -0.01 -0.06 -0.04 1.64 1.54 2wvcA1 LEU 68 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.65 2wvcA1 LEU 68 HG 0.03 0.01 -0.36 -0.04 1.64 1.27 2wvcA1 LEU 68 HD13 0.03 0.04 -0.32 -0.04 0.93 0.64 2wvcA1 LEU 68 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 2wvcA1 VAL 69 H 0.07 0.78 0.28 -0.55 8.24 8.81 2wvcA1 VAL 69 HA 0.04 0.24 1.07 -0.75 4.13 4.72 2wvcA1 VAL 69 HB 0.16 -0.02 0.19 -0.04 2.12 2.42 2wvcA1 VAL 69 HG13 0.16 -0.02 -0.17 -0.04 0.97 0.91 2wvcA1 VAL 69 HG23 0.04 0.00 -0.08 -0.04 0.95 0.88 2wvcA1 VAL 70 H 0.00 0.78 0.38 -0.55 8.24 8.85 2wvcA1 VAL 70 HA -0.03 0.37 1.19 -0.75 4.13 4.91 2wvcA1 VAL 70 HB 0.03 -0.09 0.11 -0.04 2.12 2.13 2wvcA1 VAL 70 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 2wvcA1 VAL 70 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.69 2wvcA1 ILE 71 H -0.61 0.39 0.31 -0.55 8.25 7.78 2wvcA1 ILE 71 HA -0.24 0.37 1.21 -0.75 4.18 4.76 2wvcA1 ILE 71 HB -0.96 -0.07 0.19 -0.04 1.89 1.02 2wvcA1 ILE 71 HG12 -0.22 0.03 0.02 -0.04 1.49 1.28 2wvcA1 ILE 71 HG13 -0.58 -0.01 -0.15 -0.04 1.21 0.42 2wvcA1 ILE 71 HG23 -0.22 -0.01 -0.07 -0.04 0.93 0.59 2wvcA1 ILE 71 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 2wvcA1 TYR 72 H -0.39 0.60 0.40 -0.55 8.29 8.35 2wvcA1 TYR 72 HA -0.09 0.11 1.03 -0.75 4.56 4.86 2wvcA1 TYR 72 HB2 -0.05 0.07 -0.08 -0.04 3.06 2.96 2wvcA1 TYR 72 HB3 -0.08 0.04 -0.26 -0.04 2.98 2.64 2wvcA1 TYR 72 HD2 -0.06 0.10 -0.41 -0.04 7.15 6.73 2wvcA1 TYR 72 HE2 -0.02 0.01 -0.17 -0.04 6.85 6.63 2wvcA1 ASP 73 H 0.12 0.67 0.29 -0.55 8.40 8.94 2wvcA1 ASP 73 HA -0.02 0.08 0.65 -0.75 4.63 4.59 2wvcA1 ASP 73 HB2 0.03 0.06 0.17 -0.04 2.71 2.92 2wvcA1 ASP 73 HB3 0.07 0.00 0.28 -0.04 2.70 3.01 2wvcA1 GLY 74 H -0.08 0.62 0.40 -0.55 8.43 8.82 2wvcA1 GLY 74 HA2 0.13 0.02 0.34 -0.51 4.01 4.00 2wvcA1 GLY 74 HA3 -0.04 0.09 0.33 -0.51 4.01 3.88 2wvcA1 GLY 75 H 0.06 0.04 -0.34 -0.55 8.43 7.64 2wvcA1 GLY 75 HA2 0.05 0.16 0.59 -0.51 4.01 4.30 2wvcA1 GLY 75 HA3 0.05 0.01 0.29 -0.51 4.01 3.85 2wvcA1 GLN 76 H 0.08 0.40 -0.34 -0.55 8.47 8.07 2wvcA1 GLN 76 HA 0.03 0.06 0.64 -0.75 4.36 4.34 2wvcA1 GLN 76 HB2 0.05 -0.09 0.12 -0.04 2.15 2.20 2wvcA1 GLN 76 HB3 0.07 0.08 0.21 -0.04 2.02 2.35 2wvcA1 GLN 76 HG2 0.02 0.13 0.01 -0.04 2.40 2.52 2wvcA1 GLN 76 HG3 0.02 0.08 -0.21 -0.04 2.39 2.24 2wvcA1 GLN 76 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2wvcA1 GLN 76 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 2wvcA1 ARG 77 H 0.02 0.19 0.20 -0.55 8.46 8.32 2wvcA1 ARG 77 HA 0.02 0.01 0.32 -0.75 4.34 3.94 2wvcA1 ARG 77 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2wvcA1 ARG 77 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 2wvcA1 ARG 77 HG2 0.02 0.03 0.05 -0.04 1.67 1.72 2wvcA1 ARG 77 HG3 0.02 0.06 0.16 -0.04 1.67 1.87 2wvcA1 ARG 77 HD2 0.01 0.02 0.04 -0.04 3.22 3.26 2wvcA1 ARG 77 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 2wvcA1 GLU 78 H 0.00 0.14 0.19 -0.55 8.60 8.39 2wvcA1 GLU 78 HA -0.01 -0.04 0.37 -0.75 4.29 3.85 2wvcA1 GLU 78 HB2 -0.01 0.33 0.12 -0.04 2.09 2.50 2wvcA1 GLU 78 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 2wvcA1 GLU 78 HG2 -0.00 -0.07 -0.34 -0.04 2.34 1.89 2wvcA1 GLU 78 HG3 -0.00 0.06 -0.07 -0.04 2.34 2.28 2wvcA1 LEU 79 H -0.01 0.46 -0.50 -0.55 8.37 7.78 2wvcA1 LEU 79 HA -0.05 0.10 0.34 -0.75 4.35 3.98 2wvcA1 LEU 79 HB2 -0.00 0.08 0.02 -0.04 1.64 1.70 2wvcA1 LEU 79 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 2wvcA1 LEU 79 HG -0.26 -0.07 -0.27 -0.04 1.64 1.00 2wvcA1 LEU 79 HD13 -0.07 0.03 -0.02 -0.04 0.93 0.83 2wvcA1 LEU 79 HD23 0.08 0.03 -0.12 -0.04 0.89 0.83 2wvcA1 ASN 80 H -0.07 0.15 -0.11 -0.55 8.53 7.95 2wvcA1 ASN 80 HA -0.19 0.11 0.40 -0.75 4.76 4.33 2wvcA1 ASN 80 HB2 -0.07 0.05 0.05 -0.04 2.88 2.87 2wvcA1 ASN 80 HB3 -0.06 -0.01 -0.01 -0.04 2.79 2.67 2wvcA1 ASN 80 HD21 -0.10 0.03 -0.07 -0.04 7.03 6.84 2wvcA1 ASN 80 HD22 -0.08 0.01 -0.08 -0.04 7.74 7.55 2wvcA1 GLN 81 H -0.05 0.03 -0.33 -0.55 8.47 7.58 2wvcA1 GLN 81 HA -0.05 0.06 0.43 -0.75 4.36 4.04 2wvcA1 GLN 81 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 2wvcA1 GLN 81 HB3 -0.03 0.16 0.14 -0.04 2.02 2.25 2wvcA1 GLN 81 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.35 2wvcA1 GLN 81 HG3 -0.02 0.03 -0.23 -0.04 2.39 2.12 2wvcA1 GLN 81 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 2wvcA1 GLN 81 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.62 2wvcA1 ARG 82 H -0.06 0.56 -0.16 -0.55 8.46 8.25 2wvcA1 ARG 82 HA -0.04 0.02 0.42 -0.75 4.34 3.99 2wvcA1 ARG 82 HB2 -0.05 0.13 0.13 -0.04 1.90 2.06 2wvcA1 ARG 82 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.74 2wvcA1 ARG 82 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 2wvcA1 ARG 82 HG3 -0.03 0.26 0.07 -0.04 1.67 1.93 2wvcA1 ARG 82 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2wvcA1 ARG 82 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2wvcA1 MET 83 H -0.10 0.44 -0.18 -0.55 8.47 8.09 2wvcA1 MET 83 HA -0.08 0.06 0.48 -0.75 4.52 4.23 2wvcA1 MET 83 HB2 -0.14 0.06 0.11 -0.04 2.15 2.14 2wvcA1 MET 83 HB3 -0.11 -0.04 -0.02 -0.04 2.03 1.81 2wvcA1 MET 83 HG2 -0.12 0.01 -0.01 -0.04 2.63 2.47 2wvcA1 MET 83 HG3 -0.18 0.24 0.01 -0.04 2.56 2.60 2wvcA1 MET 83 HE3 -0.75 -0.02 -0.19 -0.04 2.10 1.10 2wvcA1 ILE 84 H -0.12 0.56 -0.17 -0.55 8.25 7.97 2wvcA1 ILE 84 HA -0.23 0.00 0.46 -0.75 4.18 3.66 2wvcA1 ILE 84 HB -0.14 0.14 0.20 -0.04 1.89 2.05 2wvcA1 ILE 84 HG12 -0.11 -0.04 0.00 -0.04 1.49 1.30 2wvcA1 ILE 84 HG13 -0.10 0.14 0.05 -0.04 1.21 1.26 2wvcA1 ILE 84 HG23 -0.46 -0.01 -0.13 -0.04 0.93 0.29 2wvcA1 ILE 84 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 2wvcA1 ASP 85 H -0.11 0.62 -0.10 -0.55 8.40 8.26 2wvcA1 ASP 85 HA -0.03 -0.00 0.42 -0.75 4.63 4.27 2wvcA1 ASP 85 HB2 -0.03 0.15 0.17 -0.04 2.71 2.96 2wvcA1 ASP 85 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.62 2wvcA1 ILE 86 H -0.06 0.46 -0.28 -0.55 8.25 7.82 2wvcA1 ILE 86 HA -0.01 0.03 0.37 -0.75 4.18 3.82 2wvcA1 ILE 86 HB -0.04 0.09 0.13 -0.04 1.89 2.02 2wvcA1 ILE 86 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.36 2wvcA1 ILE 86 HG13 -0.02 0.05 0.02 -0.04 1.21 1.21 2wvcA1 ILE 86 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2wvcA1 ILE 86 HD13 -0.03 -0.04 -0.24 -0.04 0.88 0.54 2wvcA1 GLN 87 H -0.09 0.54 -0.14 -0.55 8.47 8.23 2wvcA1 GLN 87 HA -0.00 -0.01 0.45 -0.75 4.36 4.04 2wvcA1 GLN 87 HB2 -0.14 0.10 0.18 -0.04 2.15 2.25 2wvcA1 GLN 87 HB3 -0.01 -0.06 -0.03 -0.04 2.02 1.88 2wvcA1 GLN 87 HG2 -0.03 -0.08 -0.03 -0.04 2.40 2.22 2wvcA1 GLN 87 HG3 -0.06 0.18 0.05 -0.04 2.39 2.52 2wvcA1 GLN 87 HE21 -0.05 -0.07 -0.17 -0.04 6.97 6.64 2wvcA1 GLN 87 HE22 -0.07 0.04 -0.19 -0.04 7.69 7.43 2wvcA1 HIS 88 H -0.09 0.68 -0.10 -0.55 8.41 8.36 2wvcA1 HIS 88 HA 0.02 0.00 0.37 -0.75 4.63 4.27 2wvcA1 HIS 88 HB2 0.00 0.13 0.16 -0.04 3.26 3.51 2wvcA1 HIS 88 HB3 0.01 -0.05 0.00 -0.04 3.20 3.12 2wvcA1 HIS 88 HD2 0.00 -0.03 -0.06 -0.04 6.97 6.84 2wvcA1 HIS 88 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.66 2wvcA1 ALA 89 H 0.08 0.39 -0.33 -0.55 8.40 8.00 2wvcA1 ALA 89 HA 0.05 0.09 0.60 -0.75 4.34 4.32 2wvcA1 ALA 89 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 2wvcA1 SER 90 H 0.05 0.36 -0.41 -0.55 8.46 7.91 2wvcA1 SER 90 HA 0.03 0.04 0.33 -0.75 4.49 4.14 2wvcA1 SER 90 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 2wvcA1 SER 90 HB3 0.02 0.27 0.20 -0.04 3.93 4.39 2wvcA1 GLY 91 H 0.05 0.28 -0.32 -0.55 8.43 7.89 2wvcA1 GLY 91 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2wvcA1 GLY 91 HA3 0.04 0.06 0.61 -0.51 4.01 4.21 2wvcA1 THR 92 H 0.05 0.02 -0.55 -0.55 8.28 7.26 2wvcA1 THR 92 HA 0.07 0.10 0.68 -0.75 4.39 4.48 2wvcA1 THR 92 HB 0.04 0.01 -0.12 -0.04 4.32 4.21 2wvcA1 THR 92 HG23 0.04 -0.00 -0.28 -0.04 1.22 0.94 2wvcA1 HIS 93 H 0.13 0.76 0.34 -0.55 8.41 9.09 2wvcA1 HIS 93 HA 0.03 0.17 0.85 -0.75 4.63 4.92 2wvcA1 HIS 93 HB2 0.02 0.04 0.04 -0.04 3.26 3.32 2wvcA1 HIS 93 HB3 0.02 -0.05 0.24 -0.04 3.20 3.36 2wvcA1 HIS 93 HD2 0.02 0.02 -0.00 -0.04 6.97 6.97 2wvcA1 HIS 93 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 2wvcA1 VAL 94 H 0.00 0.24 0.03 -0.55 8.24 7.96 2wvcA1 VAL 94 HA -0.08 0.04 0.66 -0.75 4.13 3.99 2wvcA1 VAL 94 HB -0.01 0.01 0.09 -0.04 2.12 2.17 2wvcA1 VAL 94 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.68 2wvcA1 VAL 94 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 2wvcA1 LEU 95 H -0.13 0.55 0.51 -0.55 8.37 8.75 2wvcA1 LEU 95 HA -0.25 0.08 0.55 -0.75 4.35 3.98 2wvcA1 LEU 95 HB2 -0.07 0.00 0.02 -0.04 1.64 1.55 2wvcA1 LEU 95 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.54 2wvcA1 LEU 95 HG -0.12 0.03 0.04 -0.04 1.64 1.54 2wvcA1 LEU 95 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2wvcA1 LEU 95 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 2wvcA1 CYS 96 H -0.05 0.40 0.23 -0.55 8.50 8.53 2wvcA1 CYS 96 HA -0.01 0.06 0.26 -0.75 4.58 4.13 2wvcA1 CYS 96 HB2 0.00 -0.01 0.15 -0.04 2.97 3.08 2wvcA1 CYS 96 HB3 -0.01 0.31 0.19 -0.04 2.97 3.41 2wvcA1 THR 97 H 0.02 0.24 0.21 -0.55 8.28 8.20 2wvcA1 THR 97 HA -0.03 0.36 1.11 -0.75 4.39 5.08 2wvcA1 THR 97 HB -0.05 0.01 0.02 -0.04 4.32 4.25 2wvcA1 THR 97 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.01 2wvcA1 THR 98 H -0.09 0.53 0.33 -0.55 8.28 8.50 2wvcA1 THR 98 HA 0.07 0.17 1.00 -0.75 4.39 4.88 2wvcA1 THR 98 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 2wvcA1 THR 98 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2wvcA1 HIS 99 H 0.20 0.21 0.20 -0.55 8.41 8.47 2wvcA1 HIS 99 HA 0.00 0.00 1.10 -0.75 4.63 4.98 2wvcA1 HIS 99 HB2 0.01 0.00 0.06 -0.04 3.26 3.29 2wvcA1 HIS 99 HB3 -0.03 0.00 -0.02 -0.04 3.20 3.11 2wvcA1 HIS 99 HD2 0.02 0.00 -0.22 -0.04 6.97 6.72 2wvcA1 HIS 99 HE1 -0.00 0.00 -0.11 -0.04 7.75 7.59 2wvcA1 ILE 100 H -0.02 0.59 0.37 -0.55 8.25 8.64 2wvcA1 ILE 100 HA 0.08 0.15 0.62 -0.75 4.18 4.28 2wvcA1 ILE 100 HB 0.04 0.05 0.10 -0.04 1.89 2.03 2wvcA1 ILE 100 HG12 -0.02 0.07 0.00 -0.04 1.49 1.51 2wvcA1 ILE 100 HG13 -0.03 -0.16 -0.24 -0.04 1.21 0.74 2wvcA1 ILE 100 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 2wvcA1 ILE 100 HD13 0.00 0.02 -0.11 -0.04 0.88 0.75 2wvcA1 HIS 101 H 0.19 0.20 0.15 -0.55 8.41 8.41 2wvcA1 HIS 101 HA -0.06 0.14 1.00 -0.75 4.63 4.96 2wvcA1 HIS 101 HB2 -0.03 -0.02 0.16 -0.04 3.26 3.34 2wvcA1 HIS 101 HB3 -0.05 0.13 0.03 -0.04 3.20 3.27 2wvcA1 HIS 101 HD2 -0.00 -0.03 -0.04 -0.04 6.97 6.84 2wvcA1 HIS 101 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 2wvcA1 MET 102 H -0.04 0.43 0.28 -0.55 8.47 8.58 2wvcA1 MET 102 HA 0.01 0.19 0.76 -0.75 4.52 4.73 2wvcA1 MET 102 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 2wvcA1 MET 102 HB3 -0.03 0.01 -0.06 -0.04 2.03 1.91 2wvcA1 MET 102 HG2 -0.10 -0.02 -0.26 -0.04 2.63 2.21 2wvcA1 MET 102 HG3 -0.05 -0.05 -0.14 -0.04 2.56 2.28 2wvcA1 MET 102 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.95 2wvcA1 ASP 103 H 0.00 0.38 0.20 -0.55 8.40 8.44 2wvcA1 ASP 103 HA 0.00 0.17 0.20 -0.75 4.63 4.25 2wvcA1 ASP 103 HB2 0.03 -0.08 0.24 -0.04 2.71 2.86 2wvcA1 ASP 103 HB3 0.02 0.26 0.17 -0.04 2.70 3.11 2wvcA1 GLU 104 H -0.07 0.18 0.14 -0.55 8.60 8.30 2wvcA1 GLU 104 HA -0.11 0.13 0.28 -0.75 4.29 3.83 2wvcA1 GLU 104 HB2 -0.60 0.01 0.02 -0.04 2.09 1.47 2wvcA1 GLU 104 HB3 -0.21 0.06 0.12 -0.04 1.99 1.91 2wvcA1 GLU 104 HG2 -0.10 0.06 0.05 -0.04 2.34 2.31 2wvcA1 GLU 104 HG3 -0.08 0.01 0.07 -0.04 2.34 2.30 2wvcA1 HIS 105 H -0.03 -0.10 -0.32 -0.55 8.41 7.41 2wvcA1 HIS 105 HA -0.00 0.23 0.96 -0.75 4.63 5.07 2wvcA1 HIS 105 HB2 -0.02 -0.02 0.06 -0.04 3.26 3.24 2wvcA1 HIS 105 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.17 2wvcA1 HIS 105 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2wvcA1 HIS 105 HE1 -0.00 0.04 -0.04 -0.04 7.75 7.71 2wvcA1 ASN 106 H 0.06 -0.06 0.03 -0.55 8.53 8.01 2wvcA1 ASN 106 HA -0.13 0.21 0.62 -0.75 4.76 4.71 2wvcA1 ASN 106 HB2 -0.04 -0.07 0.06 -0.04 2.88 2.78 2wvcA1 ASN 106 HB3 -0.13 0.10 -0.01 -0.04 2.79 2.72 2wvcA1 ASN 106 HD21 -0.01 0.05 -0.03 -0.04 7.03 7.00 2wvcA1 ASN 106 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 2wvcA1 CYS 107 H -0.50 0.72 0.51 -0.55 8.50 8.68 2wvcA1 CYS 107 HA -0.32 0.16 1.14 -0.75 4.58 4.81 2wvcA1 CYS 107 HB2 -1.38 -0.03 0.09 -0.04 2.97 1.61 2wvcA1 CYS 107 HB3 -0.42 0.03 0.06 -0.04 2.97 2.60 2wvcA1 LEU 108 H -0.17 0.59 0.35 -0.55 8.37 8.60 2wvcA1 LEU 108 HA -0.15 0.31 1.20 -0.75 4.35 4.96 2wvcA1 LEU 108 HB2 -0.09 -0.06 -0.01 -0.04 1.64 1.44 2wvcA1 LEU 108 HB3 -0.06 -0.03 0.10 -0.04 1.64 1.62 2wvcA1 LEU 108 HG -0.05 0.07 -0.05 -0.04 1.64 1.56 2wvcA1 LEU 108 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2wvcA1 LEU 108 HD23 -0.02 0.00 -0.37 -0.04 0.89 0.46 2wvcA1 GLU 109 H -0.04 0.84 0.41 -0.55 8.60 9.27 2wvcA1 GLU 109 HA -0.19 0.40 1.26 -0.75 4.29 5.00 2wvcA1 GLU 109 HB2 -0.24 -0.08 -0.08 -0.04 2.09 1.65 2wvcA1 GLU 109 HB3 0.00 0.01 0.11 -0.04 1.99 2.08 2wvcA1 GLU 109 HG2 -0.20 -0.00 -0.44 -0.04 2.34 1.66 2wvcA1 GLU 109 HG3 -0.69 -0.00 -0.14 -0.04 2.34 1.47 2wvcA1 THR 110 H -0.11 0.49 0.37 -0.55 8.28 8.48 2wvcA1 THR 110 HA -0.03 0.29 1.10 -0.75 4.39 5.00 2wvcA1 THR 110 HB -0.02 0.02 -0.03 -0.04 4.32 4.26 2wvcA1 THR 110 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.07 2wvcA1 ILE 111 H -0.03 0.71 0.29 -0.55 8.25 8.67 2wvcA1 ILE 111 HA -0.04 0.22 1.15 -0.75 4.18 4.76 2wvcA1 ILE 111 HB -0.02 -0.07 0.20 -0.04 1.89 1.96 2wvcA1 ILE 111 HG12 -0.06 -0.01 -0.14 -0.04 1.49 1.24 2wvcA1 ILE 111 HG13 -0.06 0.03 -0.19 -0.04 1.21 0.95 2wvcA1 ILE 111 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 2wvcA1 ILE 111 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 2wvcA1 ILE 112 H -0.03 0.60 0.32 -0.55 8.25 8.59 2wvcA1 ILE 112 HA -0.02 0.28 1.11 -0.75 4.18 4.80 2wvcA1 ILE 112 HB -0.03 -0.05 0.18 -0.04 1.89 1.95 2wvcA1 ILE 112 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 2wvcA1 ILE 112 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.98 2wvcA1 ILE 112 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.86 2wvcA1 ILE 112 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 2wvcA1 LEU 113 H -0.01 0.71 0.47 -0.55 8.37 8.99 2wvcA1 LEU 113 HA -0.06 0.10 1.05 -0.75 4.35 4.70 2wvcA1 LEU 113 HB2 -0.00 0.01 -0.14 -0.04 1.64 1.46 2wvcA1 LEU 113 HB3 -0.02 -0.03 -0.37 -0.04 1.64 1.18 2wvcA1 LEU 113 HG -0.01 0.12 -0.09 -0.04 1.64 1.63 2wvcA1 LEU 113 HD13 0.01 -0.01 -0.40 -0.04 0.93 0.49 2wvcA1 LEU 113 HD23 -0.00 -0.01 -0.23 -0.04 0.89 0.60 2wvcA1 GLN 114 H 0.02 0.52 0.34 -0.55 8.47 8.81 2wvcA1 GLN 114 HA 0.03 0.36 0.98 -0.75 4.36 4.96 2wvcA1 GLN 114 HB2 0.05 0.03 0.02 -0.04 2.15 2.20 2wvcA1 GLN 114 HB3 0.05 -0.04 -0.06 -0.04 2.02 1.93 2wvcA1 GLN 114 HG2 0.18 0.02 0.15 -0.04 2.40 2.71 2wvcA1 GLN 114 HG3 0.10 -0.02 -0.17 -0.04 2.39 2.25 2wvcA1 GLN 114 HE21 0.13 0.00 -0.03 -0.04 6.97 7.03 2wvcA1 GLN 114 HE22 0.18 -0.00 -0.02 -0.04 7.69 7.81 2wvcA1 GLY 115 H 0.03 0.61 0.42 -0.55 8.43 8.95 2wvcA1 GLY 115 HA2 0.05 0.08 0.42 -0.51 4.01 4.05 2wvcA1 GLY 115 HA3 0.05 0.05 0.45 -0.51 4.01 4.05 2wvcA1 ASN 116 H 0.06 0.11 0.13 -0.55 8.53 8.29 2wvcA1 ASN 116 HA 0.02 0.52 0.72 -0.75 4.76 5.25 2wvcA1 ASN 116 HB2 0.09 0.19 0.28 -0.04 2.88 3.40 2wvcA1 ASN 116 HB3 0.08 0.15 -0.01 -0.04 2.79 2.97 2wvcA1 ASN 116 HD21 0.15 0.03 0.02 -0.04 7.03 7.18 2wvcA1 ASN 116 HD22 0.12 0.10 0.06 -0.04 7.74 7.98 2wvcA1 SER 117 H -0.10 0.46 0.26 -0.55 8.46 8.52 2wvcA1 SER 117 HA -0.11 0.09 0.34 -0.75 4.49 4.06 2wvcA1 SER 117 HB2 -0.62 -0.03 0.28 -0.04 3.95 3.54 2wvcA1 SER 117 HB3 -0.32 0.09 0.10 -0.04 3.93 3.75 2wvcA1 PHE 118 H -0.18 0.16 -0.12 -0.55 8.34 7.65 2wvcA1 PHE 118 HA 0.00 0.10 0.32 -0.75 4.62 4.28 2wvcA1 PHE 118 HB2 0.00 -0.00 0.01 -0.04 3.15 3.12 2wvcA1 PHE 118 HB3 0.00 0.06 0.00 -0.04 3.06 3.09 2wvcA1 PHE 118 HD2 0.00 0.00 -0.04 -0.04 7.28 7.21 2wvcA1 PHE 118 HE2 0.00 -0.02 -0.18 -0.04 7.38 7.14 2wvcA1 PHE 118 HZ -0.00 0.12 -0.14 -0.04 7.32 7.26 2wvcA1 GLU 119 H 0.15 0.06 -0.29 -0.55 8.60 7.97 2wvcA1 GLU 119 HA 0.08 0.16 0.40 -0.75 4.29 4.18 2wvcA1 GLU 119 HB2 0.07 -0.07 0.03 -0.04 2.09 2.08 2wvcA1 GLU 119 HB3 0.06 0.09 -0.09 -0.04 1.99 2.01 2wvcA1 GLU 119 HG2 0.06 0.26 0.10 -0.04 2.34 2.72 2wvcA1 GLU 119 HG3 0.12 -0.15 0.02 -0.04 2.34 2.28 2wvcA1 ILE 120 H 0.03 0.49 -0.22 -0.55 8.25 7.99 2wvcA1 ILE 120 HA 0.02 0.03 0.31 -0.75 4.18 3.79 2wvcA1 ILE 120 HB -0.01 0.10 -0.02 -0.04 1.89 1.92 2wvcA1 ILE 120 HG12 0.01 -0.06 -0.23 -0.04 1.49 1.17 2wvcA1 ILE 120 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.94 2wvcA1 ILE 120 HG23 -0.00 -0.01 -0.28 -0.04 0.93 0.59 2wvcA1 ILE 120 HD13 0.00 0.00 -0.24 -0.04 0.88 0.60 2wvcA1 GLN 121 H -0.00 0.59 -0.08 -0.55 8.47 8.43 2wvcA1 GLN 121 HA -0.00 0.01 0.39 -0.75 4.36 4.01 2wvcA1 GLN 121 HB2 -0.03 0.04 0.11 -0.04 2.15 2.23 2wvcA1 GLN 121 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2wvcA1 GLN 121 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.33 2wvcA1 GLN 121 HG3 0.01 -0.04 -0.14 -0.04 2.39 2.18 2wvcA1 GLN 121 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2wvcA1 GLN 121 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.64 2wvcA1 ARG 122 H 0.04 0.44 -0.33 -0.55 8.46 8.06 2wvcA1 ARG 122 HA 0.03 -0.00 0.41 -0.75 4.34 4.02 2wvcA1 ARG 122 HB2 0.07 0.14 0.16 -0.04 1.90 2.22 2wvcA1 ARG 122 HB3 0.05 0.16 0.14 -0.04 1.80 2.11 2wvcA1 ARG 122 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.50 2wvcA1 ARG 122 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 2wvcA1 ARG 122 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2wvcA1 ARG 122 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 2wvcA1 LEU 123 H 0.02 0.45 -0.24 -0.55 8.37 8.05 2wvcA1 LEU 123 HA 0.01 0.03 0.42 -0.75 4.35 4.06 2wvcA1 LEU 123 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 2wvcA1 LEU 123 HB3 0.01 0.14 0.14 -0.04 1.64 1.88 2wvcA1 LEU 123 HG -0.00 -0.03 -0.33 -0.04 1.64 1.23 2wvcA1 LEU 123 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2wvcA1 LEU 123 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.71 2wvcA1 GLN 124 H 0.01 0.55 -0.15 -0.55 8.47 8.33 2wvcA1 GLN 124 HA 0.01 -0.02 0.31 -0.75 4.36 3.91 2wvcA1 GLN 124 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 2wvcA1 GLN 124 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 2wvcA1 GLN 124 HG2 0.02 -0.02 -0.19 -0.04 2.40 2.18 2wvcA1 GLN 124 HG3 0.03 -0.01 -0.09 -0.04 2.39 2.28 2wvcA1 GLN 124 HE21 -0.00 -0.01 0.09 -0.04 6.97 7.02 2wvcA1 GLN 124 HE22 0.02 0.20 0.22 -0.04 7.69 8.09 2wvcA1 LEU 125 H 0.01 0.50 -0.21 -0.55 8.37 8.13 2wvcA1 LEU 125 HA 0.02 0.04 0.40 -0.75 4.35 4.05 2wvcA1 LEU 125 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 2wvcA1 LEU 125 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.57 2wvcA1 LEU 125 HG 0.01 0.15 0.08 -0.04 1.64 1.84 2wvcA1 LEU 125 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2wvcA1 LEU 125 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2wvcA1 GLU 126 H 0.01 0.52 -0.15 -0.55 8.60 8.43 2wvcA1 GLU 126 HA 0.01 0.04 0.44 -0.75 4.29 4.03 2wvcA1 GLU 126 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 2wvcA1 GLU 126 HB3 -0.00 -0.06 -0.03 -0.04 1.99 1.86 2wvcA1 GLU 126 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2wvcA1 GLU 126 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2wvcA1 ILE 127 H -0.00 0.57 -0.13 -0.55 8.25 8.14 2wvcA1 ILE 127 HA -0.02 0.03 0.46 -0.75 4.18 3.89 2wvcA1 ILE 127 HB -0.01 0.13 0.08 -0.04 1.89 2.06 2wvcA1 ILE 127 HG12 -0.05 -0.07 0.01 -0.04 1.49 1.35 2wvcA1 ILE 127 HG13 -0.02 0.10 0.03 -0.04 1.21 1.28 2wvcA1 ILE 127 HG23 -0.03 -0.03 -0.20 -0.04 0.93 0.63 2wvcA1 ILE 127 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.71 2wvcA1 GLY 128 H 0.02 0.55 -0.21 -0.55 8.43 8.24 2wvcA1 GLY 128 HA2 0.04 -0.06 0.26 -0.51 4.01 3.74 2wvcA1 GLY 128 HA3 0.04 0.08 0.30 -0.51 4.01 3.92 2wvcA1 GLY 129 H 0.01 0.28 -0.64 -0.55 8.43 7.53 2wvcA1 GLY 129 HA2 0.02 0.05 0.55 -0.51 4.01 4.12 2wvcA1 GLY 129 HA3 0.01 0.01 0.28 -0.51 4.01 3.79 2wvcA1 LEU 130 H 0.00 0.41 -0.43 -0.55 8.37 7.81 2wvcA1 LEU 130 HA -0.00 0.02 0.58 -0.75 4.35 4.19 2wvcA1 LEU 130 HB2 -0.02 0.10 0.08 -0.04 1.64 1.76 2wvcA1 LEU 130 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2wvcA1 LEU 130 HG -0.02 0.25 0.10 -0.04 1.64 1.93 2wvcA1 LEU 130 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 2wvcA1 LEU 130 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2wvcA1 ARG 131 H -0.00 0.12 0.18 -0.55 8.46 8.21 2wvcA1 ARG 131 HA 0.01 0.06 0.56 -0.75 4.34 4.22 2wvcA1 ARG 131 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 2wvcA1 ARG 131 HB3 0.00 -0.00 0.18 -0.04 1.80 1.94 2wvcA1 ARG 131 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 2wvcA1 ARG 131 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2wvcA1 ARG 131 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2wvcA1 ARG 131 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2wvcA1 GLY 132 H 0.01 0.18 0.14 -0.55 8.43 8.22 2wvcA1 GLY 132 HA2 0.03 -0.06 0.38 -0.51 4.01 3.84 2wvcA1 GLY 132 HA3 0.04 0.18 0.80 -0.51 4.01 4.52 2wvcA1 VAL 133 H 0.02 0.55 -0.34 -0.55 8.24 7.91 2wvcA1 VAL 133 HA 0.06 -0.03 0.81 -0.75 4.13 4.22 2wvcA1 VAL 133 HB 0.01 0.26 0.10 -0.04 2.12 2.45 2wvcA1 VAL 133 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 2wvcA1 VAL 133 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2wvcA1 LYS 134 H -0.05 0.49 0.48 -0.55 8.42 8.79 2wvcA1 LYS 134 HA 0.01 -0.01 0.51 -0.75 4.32 4.08 2wvcA1 LYS 134 HB2 -0.27 0.01 0.13 -0.04 1.87 1.70 2wvcA1 LYS 134 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2wvcA1 LYS 134 HG2 -0.07 0.01 -0.14 -0.04 1.46 1.21 2wvcA1 LYS 134 HG3 -0.08 -0.06 -0.09 -0.04 1.46 1.19 2wvcA1 LYS 134 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2wvcA1 LYS 134 HD3 -0.01 0.03 -0.23 -0.04 1.68 1.43 2wvcA1 LYS 134 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2wvcA1 LYS 134 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2wvcA1 PHE 135 H -0.28 0.33 0.29 -0.55 8.34 8.13 2wvcA1 PHE 135 HA 0.01 0.19 0.27 -0.75 4.62 4.34 2wvcA1 PHE 135 HB2 0.01 -0.02 0.12 -0.04 3.15 3.21 2wvcA1 PHE 135 HB3 0.01 0.16 0.03 -0.04 3.06 3.22 2wvcA1 PHE 135 HD2 0.01 0.05 -0.32 -0.04 7.28 6.97 2wvcA1 PHE 135 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.26 2wvcA1 PHE 135 HZ -0.00 0.01 -0.09 -0.04 7.32 7.19 2wvcA1 ALA 136 H 0.24 0.24 0.06 -0.55 8.40 8.40 2wvcA1 ALA 136 HA 0.19 0.27 0.80 -0.75 4.34 4.84 2wvcA1 ALA 136 HB3 0.06 0.02 -0.01 -0.04 1.41 1.44 2wvcA1 LYS 137 H 0.28 0.65 0.24 -0.55 8.42 9.04 2wvcA1 LYS 137 HA 0.02 0.16 0.91 -0.75 4.32 4.65 2wvcA1 LYS 137 HB2 0.02 -0.02 0.14 -0.04 1.87 1.97 2wvcA1 LYS 137 HB3 -0.07 0.07 0.00 -0.04 1.79 1.75 2wvcA1 LYS 137 HG2 -0.19 0.06 -0.03 -0.04 1.46 1.27 2wvcA1 LYS 137 HG3 -0.25 -0.11 -0.16 -0.04 1.46 0.91 2wvcA1 LYS 137 HD2 -0.77 -0.02 -0.04 -0.04 1.69 0.82 2wvcA1 LYS 137 HD3 -0.34 0.04 -0.02 -0.04 1.68 1.32 2wvcA1 LYS 137 HE2 -0.45 0.03 -0.03 -0.04 2.99 2.50 2wvcA1 LYS 137 HE3 -1.60 -0.04 -0.05 -0.04 2.99 1.26 2wvcA1 LEU 138 H -0.00 0.19 0.22 -0.55 8.37 8.23 2wvcA1 LEU 138 HA 0.01 0.23 0.88 -0.75 4.35 4.72 2wvcA1 LEU 138 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.57 2wvcA1 LEU 138 HB3 -0.00 0.01 0.12 -0.04 1.64 1.72 2wvcA1 LEU 138 HG -0.01 -0.03 -0.41 -0.04 1.64 1.15 2wvcA1 LEU 138 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 2wvcA1 LEU 138 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 2wvcA1 THR 139 H 0.00 0.79 0.40 -0.55 8.28 8.92 2wvcA1 THR 139 HA -0.01 0.18 0.88 -0.75 4.39 4.69 2wvcA1 THR 139 HB -0.00 -0.05 0.22 -0.04 4.32 4.45 2wvcA1 THR 139 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 2wvcA1 LYS 140 H -0.01 0.25 0.12 -0.55 8.42 8.23 2wvcA1 LYS 140 HA -0.01 0.19 1.12 -0.75 4.32 4.87 2wvcA1 LYS 140 HB2 -0.01 0.02 -0.04 -0.04 1.87 1.79 2wvcA1 LYS 140 HB3 -0.01 -0.04 -0.13 -0.04 1.79 1.57 2wvcA1 LYS 140 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 2wvcA1 LYS 140 HG3 -0.02 0.07 -0.10 -0.04 1.46 1.37 2wvcA1 LYS 140 HD2 -0.03 0.01 -0.14 -0.04 1.69 1.49 2wvcA1 LYS 140 HD3 -0.03 -0.04 -0.14 -0.04 1.68 1.43 2wvcA1 LYS 140 HE2 -0.04 0.04 -0.07 -0.04 2.99 2.89 2wvcA1 LYS 140 HE3 -0.06 -0.03 -0.06 -0.04 2.99 2.80 2wvcA1 ALA 141 H -0.01 0.50 0.21 -0.55 8.40 8.56 2wvcA1 ALA 141 HA -0.01 0.20 0.91 -0.75 4.34 4.68 2wvcA1 ALA 141 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2wvcA1 SER 142 H -0.00 0.22 0.18 -0.55 8.46 8.31 2wvcA1 SER 142 HA -0.00 0.10 0.22 -0.75 4.49 4.05 2wvcA1 SER 142 HB2 -0.00 -0.03 -0.24 -0.04 3.95 3.64 2wvcA1 SER 142 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99