============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 72.965 -50.067 0.013 -99.200 -91.000 TRP 7 1.040 80.943 -37.688 2.926 -99.200 -91.000 TRP6 7 1.020 82.813 -39.131 2.758 -99.200 -91.000 HIS 13 0.900 95.138 -49.129 2.903 -99.200 -91.000 TRP 16 1.040 96.756 -53.432 2.639 -99.200 -91.000 TRP6 16 1.020 94.716 -53.582 1.404 -99.200 -91.000 PHE 21 1.000 89.827 -48.452 3.204 -99.200 -91.000 PHE 26 1.000 80.536 -41.093 7.063 -99.200 -91.000 TYR 34 0.840 70.095 -33.466 15.988 -99.200 -91.000 TRP 50 1.040 71.237 -48.614 21.257 -99.200 -91.000 TRP6 50 1.020 73.085 -49.446 20.026 -99.200 -91.000 PHE 51 1.000 70.719 -40.778 20.165 -99.200 -91.000 HIS 76 0.900 74.423 -50.270 8.322 -99.200 -91.000 HIS 83 0.900 81.656 -35.698 27.680 -99.200 -91.000 TYR 84 0.840 85.902 -42.231 25.406 -99.200 -91.000 HIS 85 0.900 82.716 -37.300 31.515 -99.200 -91.000 HIS 87 0.900 71.049 -60.645 19.105 -99.200 -91.000 TYR 96 0.840 87.747 -40.107 15.719 -99.200 -91.000 TRP 120 1.040 101.274 -39.884 15.888 -99.200 -91.000 TRP6 120 1.020 98.986 -40.211 15.327 -99.200 -91.000 PHE 139 1.000 87.889 -50.645 13.724 -99.200 -91.000 TYR 140 0.840 85.932 -53.930 5.720 -99.200 -91.000 HIS 154 0.900 87.511 -50.027 18.812 -99.200 -91.000 TRP 165 1.040 81.020 -34.792 24.002 -99.200 -91.000 TRP6 165 1.020 78.890 -35.452 24.764 -99.200 -91.000 TRP 170 1.040 80.602 -52.124 16.776 -99.200 -91.000 TRP6 170 1.020 80.106 -50.954 18.757 -99.200 -91.000 HIS 172 0.900 75.637 -57.540 13.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v4aA1 VAL 29 HA -0.11 -0.13 0.15 -0.75 4.13 3.30 2v4aA1 VAL 29 HB -0.05 -0.05 -0.02 -0.04 2.12 1.96 2v4aA1 VAL 29 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 2v4aA1 VAL 29 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 2v4aA1 GLY 30 H -0.18 0.01 0.12 -0.55 8.43 7.83 2v4aA1 GLY 30 HA2 -0.31 0.06 0.37 -0.51 4.01 3.62 2v4aA1 GLY 30 HA3 -0.08 0.02 0.46 -0.51 4.01 3.89 2v4aA1 PHE 31 H 0.10 0.06 0.21 -0.55 8.34 8.15 2v4aA1 PHE 31 HA -0.03 0.29 0.84 -0.75 4.62 4.96 2v4aA1 PHE 31 HB2 0.00 -0.07 0.04 -0.04 3.15 3.08 2v4aA1 PHE 31 HB3 0.01 0.08 0.10 -0.04 3.06 3.20 2v4aA1 PHE 31 HD2 0.01 -0.05 -0.24 -0.04 7.28 6.96 2v4aA1 PHE 31 HE2 0.04 0.23 -0.18 -0.04 7.38 7.43 2v4aA1 PHE 31 HZ 0.05 0.04 -0.14 -0.04 7.32 7.23 2v4aA1 GLY 32 H 0.01 0.17 -0.01 -0.55 8.43 8.06 2v4aA1 GLY 32 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 2v4aA1 GLY 32 HA3 0.02 0.22 0.61 -0.51 4.01 4.35 2v4aA1 GLU 36 HA -0.00 -0.12 0.25 -0.75 4.29 3.67 2v4aA1 GLU 36 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.07 2v4aA1 GLU 36 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 2v4aA1 GLU 36 HG2 -0.01 0.12 -0.10 -0.04 2.34 2.31 2v4aA1 GLU 36 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 2v4aA1 GLU 37 H 0.01 0.04 0.10 -0.55 8.60 8.21 2v4aA1 GLU 37 HA 0.07 0.14 0.56 -0.75 4.29 4.31 2v4aA1 GLU 37 HB2 0.02 -0.03 0.00 -0.04 2.09 2.05 2v4aA1 GLU 37 HB3 0.08 0.08 0.09 -0.04 1.99 2.21 2v4aA1 GLU 37 HG2 0.03 0.06 -0.02 -0.04 2.34 2.37 2v4aA1 GLU 37 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 2v4aA1 TRP 38 H 0.26 0.14 0.17 -0.55 7.97 7.99 2v4aA1 TRP 38 HA -0.05 0.04 0.62 -0.75 4.62 4.49 2v4aA1 TRP 38 HB2 -0.12 0.03 0.14 -0.04 3.23 3.23 2v4aA1 TRP 38 HB3 -0.00 0.05 0.09 -0.04 3.23 3.33 2v4aA1 TRP 38 HD1 -0.12 -0.04 0.08 -0.04 7.22 7.10 2v4aA1 TRP 38 HE1 -0.01 0.50 0.11 -0.04 10.20 10.75 2v4aA1 TRP 38 HE3 0.13 0.05 -0.20 -0.04 7.59 7.52 2v4aA1 TRP 38 HZ2 0.14 0.36 -0.33 -0.04 7.44 7.57 2v4aA1 TRP 38 HZ3 0.10 0.06 -0.16 -0.04 7.13 7.09 2v4aA1 TRP 38 HH2 0.12 0.05 -0.25 -0.04 7.19 7.06 2v4aA1 ARG 39 H -1.35 0.08 0.14 -0.55 8.46 6.77 2v4aA1 ARG 39 HA -0.51 0.30 1.02 -0.75 4.34 4.39 2v4aA1 ARG 39 HB2 -0.35 -0.04 0.00 -0.04 1.90 1.47 2v4aA1 ARG 39 HB3 -0.31 -0.03 0.11 -0.04 1.80 1.53 2v4aA1 ARG 39 HG2 -0.16 0.09 -0.45 -0.04 1.67 1.11 2v4aA1 ARG 39 HG3 -0.14 -0.07 -0.07 -0.04 1.67 1.35 2v4aA1 ARG 39 HD2 -0.17 -0.04 0.04 -0.04 3.22 3.01 2v4aA1 ARG 39 HD3 -0.16 0.21 -0.02 -0.04 3.22 3.21 2v4aA1 GLY 40 H -3.55 0.10 0.00 -0.55 8.43 4.44 2v4aA1 GLY 40 HA2 -0.42 0.03 0.13 -0.51 4.01 3.23 2v4aA1 GLY 40 HA3 -0.45 0.18 0.33 -0.51 4.01 3.55 2v4aA1 GLU 41 H 0.01 0.10 0.17 -0.55 8.60 8.33 2v4aA1 GLU 41 HA 0.01 0.07 0.50 -0.75 4.29 4.11 2v4aA1 GLU 41 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 2v4aA1 GLU 41 HB3 0.10 -0.07 0.10 -0.04 1.99 2.08 2v4aA1 GLU 41 HG2 0.08 0.09 -0.30 -0.04 2.34 2.17 2v4aA1 GLU 41 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 2v4aA1 VAL 42 H 0.08 0.18 0.26 -0.55 8.24 8.20 2v4aA1 VAL 42 HA 0.20 0.33 1.02 -0.75 4.13 4.93 2v4aA1 VAL 42 HB 0.10 -0.08 0.13 -0.04 2.12 2.23 2v4aA1 VAL 42 HG13 0.15 -0.01 -0.17 -0.04 0.97 0.90 2v4aA1 VAL 42 HG23 0.14 0.05 -0.09 -0.04 0.95 1.01 2v4aA1 VAL 43 H 0.18 0.74 0.32 -0.55 8.24 8.93 2v4aA1 VAL 43 HA 0.12 0.13 0.97 -0.75 4.13 4.59 2v4aA1 VAL 43 HB 0.09 -0.05 0.16 -0.04 2.12 2.27 2v4aA1 VAL 43 HG13 0.04 0.03 -0.09 -0.04 0.97 0.90 2v4aA1 VAL 43 HG23 0.09 -0.00 -0.13 -0.04 0.95 0.86 2v4aA1 HIS 44 H 0.18 0.13 0.12 -0.55 8.41 8.29 2v4aA1 HIS 44 HA -0.30 0.16 0.83 -0.75 4.63 4.56 2v4aA1 HIS 44 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 2v4aA1 HIS 44 HB3 -0.10 -0.04 0.14 -0.04 3.20 3.15 2v4aA1 HIS 44 HD2 -1.58 0.07 0.08 -0.04 6.97 5.50 2v4aA1 HIS 44 HE1 -1.41 -0.08 -0.23 -0.04 7.75 5.98 2v4aA1 LEU 45 H -0.76 0.74 0.43 -0.55 8.37 8.24 2v4aA1 LEU 45 HA -0.28 0.15 0.79 -0.75 4.35 4.26 2v4aA1 LEU 45 HB2 -0.30 0.05 -0.10 -0.04 1.64 1.25 2v4aA1 LEU 45 HB3 -0.21 -0.03 -0.09 -0.04 1.64 1.27 2v4aA1 LEU 45 HG -0.10 -0.01 -0.18 -0.04 1.64 1.31 2v4aA1 LEU 45 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 2v4aA1 LEU 45 HD23 -0.04 -0.00 -0.18 -0.04 0.89 0.63 2v4aA1 SER 46 H -1.08 0.33 0.31 -0.55 8.46 7.47 2v4aA1 SER 46 HA -0.36 0.04 0.63 -0.75 4.49 4.05 2v4aA1 SER 46 HB2 -0.23 0.10 -0.35 -0.04 3.95 3.43 2v4aA1 SER 46 HB3 -0.24 0.27 -0.09 -0.04 3.93 3.83 2v4aA1 TRP 47 H 0.07 0.13 0.10 -0.55 7.97 7.72 2v4aA1 TRP 47 HA 0.05 0.17 0.74 -0.75 4.62 4.82 2v4aA1 TRP 47 HB2 0.02 -0.00 0.05 -0.04 3.23 3.25 2v4aA1 TRP 47 HB3 0.02 0.01 0.10 -0.04 3.23 3.32 2v4aA1 TRP 47 HD1 0.09 0.00 -0.03 -0.04 7.22 7.24 2v4aA1 TRP 47 HE1 0.04 -0.00 -0.04 -0.04 10.20 10.15 2v4aA1 TRP 47 HE3 0.04 -0.01 0.13 -0.04 7.59 7.71 2v4aA1 TRP 47 HZ2 -0.18 -0.01 -0.01 -0.04 7.44 7.20 2v4aA1 TRP 47 HZ3 0.01 0.03 0.04 -0.04 7.13 7.17 2v4aA1 TRP 47 HH2 -0.05 0.01 0.01 -0.04 7.19 7.11 2v4aA1 SER 48 H 0.05 0.10 -0.20 -0.55 8.46 7.86 2v4aA1 SER 48 HA 0.09 0.12 0.65 -0.75 4.49 4.60 2v4aA1 SER 48 HB2 0.10 0.05 -0.17 -0.04 3.95 3.89 2v4aA1 SER 48 HB3 0.06 -0.09 0.15 -0.04 3.93 4.01 2v4aA1 PRO 49 HA 0.09 0.03 0.14 -0.51 4.44 4.18 2v4aA1 PRO 49 HB2 0.15 0.21 -0.17 -0.04 2.28 2.42 2v4aA1 PRO 49 HB3 0.06 -0.05 -0.35 -0.04 2.02 1.65 2v4aA1 PRO 49 HG2 -0.16 -0.01 -0.19 -0.04 2.03 1.63 2v4aA1 PRO 49 HG3 -0.23 0.19 -0.11 -0.04 2.03 1.83 2v4aA1 PRO 49 HD2 -0.12 -0.03 0.11 -0.04 3.68 3.60 2v4aA1 PRO 49 HD3 -0.08 0.27 0.33 -0.04 3.65 4.13 2v4aA1 ARG 50 H 0.17 0.17 -0.05 -0.55 8.46 8.19 2v4aA1 ARG 50 HA -0.04 0.17 0.51 -0.75 4.34 4.23 2v4aA1 ARG 50 HB2 0.21 0.01 0.15 -0.04 1.90 2.23 2v4aA1 ARG 50 HB3 0.19 0.00 0.20 -0.04 1.80 2.15 2v4aA1 ARG 50 HG2 0.15 0.04 -0.11 -0.04 1.67 1.72 2v4aA1 ARG 50 HG3 0.01 -0.02 0.12 -0.04 1.67 1.74 2v4aA1 ARG 50 HD2 -0.52 0.05 0.02 -0.04 3.22 2.73 2v4aA1 ARG 50 HD3 0.16 -0.00 0.01 -0.04 3.22 3.35 2v4aA1 ALA 51 H -0.47 0.43 0.38 -0.55 8.40 8.19 2v4aA1 ALA 51 HA 0.07 0.23 0.89 -0.75 4.34 4.77 2v4aA1 ALA 51 HB3 -0.10 0.00 -0.14 -0.04 1.41 1.13 2v4aA1 PHE 52 H 0.14 0.42 0.28 -0.55 8.34 8.64 2v4aA1 PHE 52 HA -0.02 0.15 1.07 -0.75 4.62 5.06 2v4aA1 PHE 52 HB2 0.01 0.07 0.01 -0.04 3.15 3.21 2v4aA1 PHE 52 HB3 0.04 0.02 -0.08 -0.04 3.06 2.99 2v4aA1 PHE 52 HD2 0.09 0.03 -0.17 -0.04 7.28 7.20 2v4aA1 PHE 52 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.32 2v4aA1 PHE 52 HZ -0.07 -0.03 -0.03 -0.04 7.32 7.14 2v4aA1 LEU 53 H 0.12 0.55 0.34 -0.55 8.37 8.83 2v4aA1 LEU 53 HA 0.09 0.31 0.98 -0.75 4.35 4.98 2v4aA1 LEU 53 HB2 0.08 -0.00 0.06 -0.04 1.64 1.74 2v4aA1 LEU 53 HB3 0.10 -0.09 0.18 -0.04 1.64 1.79 2v4aA1 LEU 53 HG 0.13 -0.03 -0.29 -0.04 1.64 1.41 2v4aA1 LEU 53 HD13 0.15 0.04 -0.11 -0.04 0.93 0.98 2v4aA1 LEU 53 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.87 2v4aA1 LEU 54 H 0.04 0.95 0.36 -0.55 8.37 9.17 2v4aA1 LEU 54 HA 0.26 0.22 0.93 -0.75 4.35 5.01 2v4aA1 LEU 54 HB2 -0.25 -0.05 0.22 -0.04 1.64 1.52 2v4aA1 LEU 54 HB3 -0.08 -0.00 -0.02 -0.04 1.64 1.49 2v4aA1 LEU 54 HG -0.11 0.09 -0.14 -0.04 1.64 1.44 2v4aA1 LEU 54 HD13 -0.65 0.01 -0.10 -0.04 0.93 0.15 2v4aA1 LEU 54 HD23 0.13 0.01 -0.18 -0.04 0.89 0.81 2v4aA1 LYS 55 H 0.31 0.73 0.21 -0.55 8.42 9.12 2v4aA1 LYS 55 HA 0.19 -0.00 0.50 -0.75 4.32 4.26 2v4aA1 LYS 55 HB2 0.18 -0.10 0.14 -0.04 1.87 2.05 2v4aA1 LYS 55 HB3 0.14 -0.03 0.02 -0.04 1.79 1.87 2v4aA1 LYS 55 HG2 0.15 0.13 -0.10 -0.04 1.46 1.60 2v4aA1 LYS 55 HG3 0.11 -0.05 -0.06 -0.04 1.46 1.41 2v4aA1 LYS 55 HD2 0.12 0.01 -0.13 -0.04 1.69 1.66 2v4aA1 LYS 55 HD3 0.09 0.01 -0.08 -0.04 1.68 1.66 2v4aA1 LYS 55 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 2v4aA1 LYS 55 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.03 2v4aA1 ASN 56 H 0.19 0.12 0.02 -0.55 8.53 8.31 2v4aA1 ASN 56 HA 0.17 0.09 0.25 -0.75 4.76 4.51 2v4aA1 ASN 56 HB2 0.23 0.08 -0.09 -0.04 2.88 3.07 2v4aA1 ASN 56 HB3 0.18 -0.04 0.14 -0.04 2.79 3.03 2v4aA1 ASN 56 HD21 0.08 -0.00 -0.06 -0.04 7.03 7.00 2v4aA1 ASN 56 HD22 0.11 0.00 -0.23 -0.04 7.74 7.59 2v4aA1 PHE 57 H 0.23 0.34 -0.03 -0.55 8.34 8.32 2v4aA1 PHE 57 HA -0.80 -0.01 0.35 -0.75 4.62 3.40 2v4aA1 PHE 57 HB2 -0.38 0.01 -0.04 -0.04 3.15 2.71 2v4aA1 PHE 57 HB3 -0.24 0.11 -0.03 -0.04 3.06 2.86 2v4aA1 PHE 57 HD2 -1.28 -0.02 -0.15 -0.04 7.28 5.79 2v4aA1 PHE 57 HE2 -0.41 0.01 -0.12 -0.04 7.38 6.82 2v4aA1 PHE 57 HZ -0.24 0.00 -0.35 -0.04 7.32 6.69 2v4aA1 LEU 58 H 0.05 0.54 0.08 -0.55 8.37 8.49 2v4aA1 LEU 58 HA -0.20 0.08 0.73 -0.75 4.35 4.21 2v4aA1 LEU 58 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2v4aA1 LEU 58 HB3 -0.05 -0.12 0.02 -0.04 1.64 1.44 2v4aA1 LEU 58 HG 0.06 0.14 -0.15 -0.04 1.64 1.65 2v4aA1 LEU 58 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2v4aA1 LEU 58 HD23 -0.21 0.02 -0.19 -0.04 0.89 0.46 2v4aA1 SER 59 H -0.06 0.10 0.09 -0.55 8.46 8.05 2v4aA1 SER 59 HA 0.03 0.22 0.67 -0.75 4.49 4.65 2v4aA1 SER 59 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 2v4aA1 SER 59 HB3 -0.01 0.18 0.11 -0.04 3.93 4.18 2v4aA1 ASP 60 H 0.01 0.21 0.13 -0.55 8.40 8.21 2v4aA1 ASP 60 HA 0.00 0.16 0.47 -0.75 4.63 4.51 2v4aA1 ASP 60 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 2v4aA1 ASP 60 HB3 -0.01 0.03 0.01 -0.04 2.70 2.70 2v4aA1 GLU 61 H -0.01 0.08 -0.16 -0.55 8.60 7.97 2v4aA1 GLU 61 HA -0.01 0.10 0.36 -0.75 4.29 3.98 2v4aA1 GLU 61 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 2v4aA1 GLU 61 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 2v4aA1 GLU 61 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2v4aA1 GLU 61 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 2v4aA1 GLU 62 H -0.03 0.04 -0.30 -0.55 8.60 7.76 2v4aA1 GLU 62 HA -0.03 0.04 0.46 -0.75 4.29 4.00 2v4aA1 GLU 62 HB2 -0.06 0.06 0.12 -0.04 2.09 2.17 2v4aA1 GLU 62 HB3 -0.07 0.07 -0.04 -0.04 1.99 1.91 2v4aA1 GLU 62 HG2 -0.13 0.02 0.01 -0.04 2.34 2.20 2v4aA1 GLU 62 HG3 -0.08 -0.09 0.02 -0.04 2.34 2.14 2v4aA1 CYS 63 H -0.02 0.50 -0.15 -0.55 8.50 8.28 2v4aA1 CYS 63 HA -0.03 0.04 0.48 -0.75 4.58 4.32 2v4aA1 CYS 63 HB2 -0.02 0.03 0.18 -0.04 2.97 3.12 2v4aA1 CYS 63 HB3 -0.02 0.20 0.16 -0.04 2.97 3.27 2v4aA1 ASP 64 H -0.04 0.53 -0.11 -0.55 8.40 8.23 2v4aA1 ASP 64 HA -0.16 0.05 0.40 -0.75 4.63 4.17 2v4aA1 ASP 64 HB2 -0.03 0.07 0.13 -0.04 2.71 2.83 2v4aA1 ASP 64 HB3 -0.07 -0.05 -0.01 -0.04 2.70 2.53 2v4aA1 TYR 65 H 0.05 0.47 -0.21 -0.55 8.29 8.05 2v4aA1 TYR 65 HA -0.09 0.00 0.47 -0.75 4.56 4.19 2v4aA1 TYR 65 HB2 -0.08 0.03 0.11 -0.04 3.06 3.08 2v4aA1 TYR 65 HB3 -0.10 0.12 0.15 -0.04 2.98 3.11 2v4aA1 TYR 65 HD2 -0.11 0.05 -0.11 -0.04 7.15 6.95 2v4aA1 TYR 65 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.64 2v4aA1 ILE 66 H 0.01 0.58 -0.14 -0.55 8.25 8.15 2v4aA1 ILE 66 HA -0.15 -0.05 0.31 -0.75 4.18 3.54 2v4aA1 ILE 66 HB -0.05 0.14 0.12 -0.04 1.89 2.06 2v4aA1 ILE 66 HG12 -0.08 -0.11 -0.03 -0.04 1.49 1.23 2v4aA1 ILE 66 HG13 0.04 0.12 0.04 -0.04 1.21 1.37 2v4aA1 ILE 66 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2v4aA1 ILE 66 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 2v4aA1 VAL 67 H -0.23 0.54 -0.15 -0.55 8.24 7.86 2v4aA1 VAL 67 HA -0.57 0.04 0.36 -0.75 4.13 3.21 2v4aA1 VAL 67 HB -0.50 0.07 0.12 -0.04 2.12 1.77 2v4aA1 VAL 67 HG13 -1.51 -0.01 -0.15 -0.04 0.97 -0.75 2v4aA1 VAL 67 HG23 -0.67 0.04 -0.03 -0.04 0.95 0.26 2v4aA1 GLU 68 H -0.29 0.49 -0.16 -0.55 8.60 8.10 2v4aA1 GLU 68 HA -0.20 0.03 0.35 -0.75 4.29 3.72 2v4aA1 GLU 68 HB2 -0.22 0.05 0.14 -0.04 2.09 2.02 2v4aA1 GLU 68 HB3 -0.14 -0.05 0.03 -0.04 1.99 1.78 2v4aA1 GLU 68 HG2 -0.19 0.17 0.08 -0.04 2.34 2.37 2v4aA1 GLU 68 HG3 -0.11 -0.07 0.01 -0.04 2.34 2.13 2v4aA1 LYS 69 H -0.36 0.67 -0.06 -0.55 8.42 8.11 2v4aA1 LYS 69 HA -0.14 -0.00 0.49 -0.75 4.32 3.91 2v4aA1 LYS 69 HB2 -0.83 -0.02 0.08 -0.04 1.87 1.06 2v4aA1 LYS 69 HB3 -0.26 0.08 0.07 -0.04 1.79 1.65 2v4aA1 LYS 69 HG2 -0.13 -0.12 -0.04 -0.04 1.46 1.13 2v4aA1 LYS 69 HG3 0.25 0.05 -0.12 -0.04 1.46 1.59 2v4aA1 LYS 69 HD2 -0.06 0.06 0.08 -0.04 1.69 1.72 2v4aA1 LYS 69 HD3 -0.12 -0.07 0.02 -0.04 1.68 1.46 2v4aA1 LYS 69 HE2 0.13 -0.08 -0.01 -0.04 2.99 2.99 2v4aA1 LYS 69 HE3 0.18 0.05 0.00 -0.04 2.99 3.19 2v4aA1 ALA 70 H 0.02 0.50 -0.24 -0.55 8.40 8.14 2v4aA1 ALA 70 HA 0.25 0.01 0.42 -0.75 4.34 4.26 2v4aA1 ALA 70 HB3 0.33 0.00 -0.01 -0.04 1.41 1.69 2v4aA1 ARG 71 H 0.02 0.36 -0.23 -0.55 8.46 8.06 2v4aA1 ARG 71 HA 0.36 -0.02 0.21 -0.75 4.34 4.14 2v4aA1 ARG 71 HB2 -0.03 0.08 0.10 -0.04 1.90 2.01 2v4aA1 ARG 71 HB3 0.02 0.10 0.12 -0.04 1.80 1.99 2v4aA1 ARG 71 HG2 0.12 -0.01 -0.24 -0.04 1.67 1.49 2v4aA1 ARG 71 HG3 0.24 -0.04 -0.02 -0.04 1.67 1.81 2v4aA1 ARG 71 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 2v4aA1 ARG 71 HD3 0.08 -0.06 -0.05 -0.04 3.22 3.15 2v4aA1 PRO 72 HA 0.06 0.06 0.47 -0.51 4.44 4.51 2v4aA1 PRO 72 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 2v4aA1 PRO 72 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 2v4aA1 PRO 72 HG2 0.03 0.06 -0.03 -0.04 2.03 2.05 2v4aA1 PRO 72 HG3 0.01 -0.04 0.04 -0.04 2.03 1.99 2v4aA1 PRO 72 HD2 0.04 0.21 -0.57 -0.04 3.68 3.33 2v4aA1 PRO 72 HD3 0.02 0.13 0.06 -0.04 3.65 3.82 2v4aA1 LYS 73 H 0.06 0.44 -0.41 -0.55 8.42 7.96 2v4aA1 LYS 73 HA 0.01 0.04 0.56 -0.75 4.32 4.18 2v4aA1 LYS 73 HB2 -0.04 0.13 0.14 -0.04 1.87 2.06 2v4aA1 LYS 73 HB3 -0.07 -0.09 0.15 -0.04 1.79 1.75 2v4aA1 LYS 73 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.30 2v4aA1 LYS 73 HG3 0.01 0.12 0.02 -0.04 1.46 1.57 2v4aA1 LYS 73 HD2 -0.11 0.06 -0.01 -0.04 1.69 1.59 2v4aA1 LYS 73 HD3 -0.38 -0.03 0.03 -0.04 1.68 1.27 2v4aA1 LYS 73 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 2v4aA1 LYS 73 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 2v4aA1 VAL 75 HA -0.01 -0.15 0.23 -0.75 4.13 3.45 2v4aA1 VAL 75 HB -0.01 -0.16 0.08 -0.04 2.12 1.99 2v4aA1 VAL 75 HG13 0.00 0.05 -0.11 -0.04 0.97 0.86 2v4aA1 VAL 75 HG23 0.00 0.05 0.15 -0.04 0.95 1.11 2v4aA1 LYS 76 H -0.03 0.03 0.08 -0.55 8.42 7.94 2v4aA1 LYS 76 HA -0.06 0.31 0.55 -0.75 4.32 4.37 2v4aA1 LYS 76 HB2 -0.04 -0.06 0.15 -0.04 1.87 1.87 2v4aA1 LYS 76 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.84 2v4aA1 LYS 76 HG2 -0.11 0.18 0.05 -0.04 1.46 1.54 2v4aA1 LYS 76 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.33 2v4aA1 LYS 76 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.58 2v4aA1 LYS 76 HD3 -0.05 -0.03 0.07 -0.04 1.68 1.63 2v4aA1 LYS 76 HE2 -0.09 0.10 0.06 -0.04 2.99 3.02 2v4aA1 LYS 76 HE3 -0.13 0.00 0.02 -0.04 2.99 2.84 2v4aA1 THR 94 HA 0.03 -0.04 0.22 -0.75 4.39 3.85 2v4aA1 THR 94 HB -0.01 0.12 0.36 -0.04 4.32 4.74 2v4aA1 THR 94 HG23 0.04 -0.02 0.12 -0.04 1.22 1.33 2v4aA1 SER 95 H -0.03 0.02 0.20 -0.55 8.46 8.11 2v4aA1 SER 95 HA -0.03 0.14 0.55 -0.75 4.49 4.40 2v4aA1 SER 95 HB2 -0.51 0.08 0.01 -0.04 3.95 3.48 2v4aA1 SER 95 HB3 -0.39 -0.14 0.08 -0.04 3.93 3.43 2v4aA1 THR 96 H -0.07 0.44 0.33 -0.55 8.28 8.43 2v4aA1 THR 96 HA -0.05 0.33 0.65 -0.75 4.39 4.56 2v4aA1 THR 96 HB -0.01 0.18 -0.01 -0.04 4.32 4.44 2v4aA1 THR 96 HG23 -0.16 -0.04 -0.16 -0.04 1.22 0.83 2v4aA1 GLY 97 H -0.01 0.86 0.32 -0.55 8.43 9.06 2v4aA1 GLY 97 HA2 0.02 0.13 0.77 -0.51 4.01 4.42 2v4aA1 GLY 97 HA3 0.03 -0.07 0.38 -0.51 4.01 3.84 2v4aA1 THR 98 H 0.12 0.51 0.41 -0.55 8.28 8.77 2v4aA1 THR 98 HA 0.06 0.11 0.32 -0.75 4.39 4.13 2v4aA1 THR 98 HB 0.01 0.25 -0.09 -0.04 4.32 4.45 2v4aA1 THR 98 HG23 -0.09 -0.03 -0.12 -0.04 1.22 0.94 2v4aA1 TRP 99 H 0.06 0.27 0.22 -0.55 7.97 7.97 2v4aA1 TRP 99 HA 0.06 0.28 1.01 -0.75 4.62 5.21 2v4aA1 TRP 99 HB2 0.04 0.03 -0.09 -0.04 3.23 3.17 2v4aA1 TRP 99 HB3 -0.02 -0.03 0.07 -0.04 3.23 3.21 2v4aA1 TRP 99 HD1 0.02 -0.05 -0.25 -0.04 7.22 6.90 2v4aA1 TRP 99 HE1 0.07 -0.06 -0.08 -0.04 10.20 10.08 2v4aA1 TRP 99 HE3 0.17 0.02 -0.10 -0.04 7.59 7.65 2v4aA1 TRP 99 HZ2 0.12 -0.10 0.08 -0.04 7.44 7.50 2v4aA1 TRP 99 HZ3 0.39 0.04 -0.11 -0.04 7.13 7.41 2v4aA1 TRP 99 HH2 0.26 0.04 -0.02 -0.04 7.19 7.43 2v4aA1 PHE 100 H -0.44 0.73 0.35 -0.55 8.34 8.42 2v4aA1 PHE 100 HA -0.12 0.15 0.94 -0.75 4.62 4.84 2v4aA1 PHE 100 HB2 -0.27 -0.02 0.15 -0.04 3.15 2.98 2v4aA1 PHE 100 HB3 -0.15 -0.02 0.06 -0.04 3.06 2.91 2v4aA1 PHE 100 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 2v4aA1 PHE 100 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 2v4aA1 PHE 100 HZ -0.02 0.04 -0.38 -0.04 7.32 6.93 2v4aA1 ALA 101 H 0.03 0.15 0.11 -0.55 8.40 8.14 2v4aA1 ALA 101 HA 0.03 0.07 0.67 -0.75 4.34 4.35 2v4aA1 ALA 101 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 2v4aA1 LYS 102 H 0.04 0.14 0.14 -0.55 8.42 8.19 2v4aA1 LYS 102 HA -0.06 0.01 0.45 -0.75 4.32 3.97 2v4aA1 LYS 102 HB2 0.05 0.14 -0.14 -0.04 1.87 1.88 2v4aA1 LYS 102 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 2v4aA1 LYS 102 HG2 -0.02 -0.06 -0.23 -0.04 1.46 1.11 2v4aA1 LYS 102 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.33 2v4aA1 LYS 102 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 2v4aA1 LYS 102 HD3 0.07 0.25 -0.06 -0.04 1.68 1.91 2v4aA1 LYS 102 HE2 0.04 -0.15 -0.00 -0.04 2.99 2.83 2v4aA1 LYS 102 HE3 -0.01 -0.12 -0.06 -0.04 2.99 2.76 2v4aA1 GLY 103 H -0.05 0.10 0.15 -0.55 8.43 8.09 2v4aA1 GLY 103 HA2 -0.04 -0.02 0.28 -0.51 4.01 3.73 2v4aA1 GLY 103 HA3 -0.02 0.15 0.34 -0.51 4.01 3.97 2v4aA1 GLU 104 H 0.00 0.53 -0.27 -0.55 8.60 8.31 2v4aA1 GLU 104 HA 0.04 0.09 0.34 -0.75 4.29 4.00 2v4aA1 GLU 104 HB2 0.07 -0.02 0.07 -0.04 2.09 2.17 2v4aA1 GLU 104 HB3 0.12 -0.02 0.11 -0.04 1.99 2.16 2v4aA1 GLU 104 HG2 0.14 -0.03 -0.14 -0.04 2.34 2.27 2v4aA1 GLU 104 HG3 0.08 0.01 0.08 -0.04 2.34 2.47 2v4aA1 ASP 105 H -0.03 0.11 -0.18 -0.55 8.40 7.75 2v4aA1 ASP 105 HA 0.02 0.22 0.81 -0.75 4.63 4.93 2v4aA1 ASP 105 HB2 0.00 0.13 -0.11 -0.04 2.71 2.69 2v4aA1 ASP 105 HB3 -0.16 -0.04 0.04 -0.04 2.70 2.50 2v4aA1 SER 106 H -0.02 0.19 0.15 -0.55 8.46 8.23 2v4aA1 SER 106 HA -0.06 0.16 0.20 -0.75 4.49 4.03 2v4aA1 SER 106 HB2 -0.07 0.05 0.01 -0.04 3.95 3.90 2v4aA1 SER 106 HB3 -0.04 0.08 0.09 -0.04 3.93 4.02 2v4aA1 VAL 107 H -0.20 0.09 -0.02 -0.55 8.24 7.55 2v4aA1 VAL 107 HA -0.24 0.12 0.48 -0.75 4.13 3.74 2v4aA1 VAL 107 HB -0.76 -0.04 0.06 -0.04 2.12 1.34 2v4aA1 VAL 107 HG13 -0.46 0.02 -0.11 -0.04 0.97 0.38 2v4aA1 VAL 107 HG23 -0.80 0.01 0.03 -0.04 0.95 0.15 2v4aA1 ILE 108 H -0.15 0.04 -0.21 -0.55 8.25 7.39 2v4aA1 ILE 108 HA -0.15 0.08 0.43 -0.75 4.18 3.79 2v4aA1 ILE 108 HB -0.21 -0.03 0.03 -0.04 1.89 1.64 2v4aA1 ILE 108 HG12 -0.23 0.07 -0.03 -0.04 1.49 1.26 2v4aA1 ILE 108 HG13 -0.13 -0.12 -0.04 -0.04 1.21 0.88 2v4aA1 ILE 108 HG23 -0.19 0.02 -0.13 -0.04 0.93 0.59 2v4aA1 ILE 108 HD13 -0.91 0.02 -0.05 -0.04 0.88 -0.10 2v4aA1 SER 109 H -0.11 0.50 -0.25 -0.55 8.46 8.06 2v4aA1 SER 109 HA -0.08 -0.01 0.37 -0.75 4.49 4.01 2v4aA1 SER 109 HB2 -0.07 0.12 0.08 -0.04 3.95 4.04 2v4aA1 SER 109 HB3 -0.06 0.02 -0.06 -0.04 3.93 3.79 2v4aA1 LYS 110 H -0.10 0.36 -0.17 -0.55 8.42 7.95 2v4aA1 LYS 110 HA -0.07 0.07 0.56 -0.75 4.32 4.12 2v4aA1 LYS 110 HB2 -0.09 -0.00 0.15 -0.04 1.87 1.88 2v4aA1 LYS 110 HB3 -0.12 0.13 0.19 -0.04 1.79 1.95 2v4aA1 LYS 110 HG2 -0.10 -0.01 -0.16 -0.04 1.46 1.14 2v4aA1 LYS 110 HG3 -0.07 0.04 0.02 -0.04 1.46 1.40 2v4aA1 LYS 110 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 2v4aA1 LYS 110 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.50 2v4aA1 LYS 110 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 2v4aA1 LYS 110 HE3 -0.05 0.07 -0.02 -0.04 2.99 2.95 2v4aA1 ILE 111 H -0.12 0.32 -0.12 -0.55 8.25 7.77 2v4aA1 ILE 111 HA -0.18 0.04 0.51 -0.75 4.18 3.80 2v4aA1 ILE 111 HB -0.11 0.13 0.15 -0.04 1.89 2.01 2v4aA1 ILE 111 HG12 -0.20 0.00 0.03 -0.04 1.49 1.28 2v4aA1 ILE 111 HG13 -0.15 0.00 0.06 -0.04 1.21 1.08 2v4aA1 ILE 111 HG23 -0.10 0.01 -0.14 -0.04 0.93 0.65 2v4aA1 ILE 111 HD13 -0.11 -0.04 -0.08 -0.04 0.88 0.60 2v4aA1 GLU 112 H -0.08 0.50 -0.09 -0.55 8.60 8.38 2v4aA1 GLU 112 HA -0.01 0.05 0.39 -0.75 4.29 3.97 2v4aA1 GLU 112 HB2 -0.07 0.05 0.13 -0.04 2.09 2.16 2v4aA1 GLU 112 HB3 -0.07 0.05 -0.00 -0.04 1.99 1.93 2v4aA1 GLU 112 HG2 -0.05 0.06 -0.06 -0.04 2.34 2.25 2v4aA1 GLU 112 HG3 -0.08 0.13 -0.07 -0.04 2.34 2.28 2v4aA1 LYS 113 H -0.06 0.44 -0.20 -0.55 8.42 8.05 2v4aA1 LYS 113 HA -0.05 0.04 0.50 -0.75 4.32 4.05 2v4aA1 LYS 113 HB2 -0.03 0.12 0.16 -0.04 1.87 2.08 2v4aA1 LYS 113 HB3 0.01 0.11 0.02 -0.04 1.79 1.89 2v4aA1 LYS 113 HG2 -0.04 -0.06 -0.14 -0.04 1.46 1.18 2v4aA1 LYS 113 HG3 -0.06 0.03 0.02 -0.04 1.46 1.42 2v4aA1 LYS 113 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 2v4aA1 LYS 113 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 2v4aA1 LYS 113 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2v4aA1 LYS 113 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2v4aA1 ARG 114 H -0.04 0.38 -0.17 -0.55 8.46 8.07 2v4aA1 ARG 114 HA 0.05 -0.01 0.46 -0.75 4.34 4.08 2v4aA1 ARG 114 HB2 -0.16 0.01 0.16 -0.04 1.90 1.87 2v4aA1 ARG 114 HB3 -0.26 0.17 0.16 -0.04 1.80 1.83 2v4aA1 ARG 114 HG2 -0.38 0.02 -0.07 -0.04 1.67 1.19 2v4aA1 ARG 114 HG3 -0.06 -0.12 0.11 -0.04 1.67 1.56 2v4aA1 ARG 114 HD2 -1.52 0.08 0.03 -0.04 3.22 1.77 2v4aA1 ARG 114 HD3 -0.96 -0.05 0.07 -0.04 3.22 2.24 2v4aA1 VAL 115 H 0.09 0.39 -0.27 -0.55 8.24 7.90 2v4aA1 VAL 115 HA 0.21 -0.01 0.33 -0.75 4.13 3.91 2v4aA1 VAL 115 HB 0.13 0.13 0.10 -0.04 2.12 2.44 2v4aA1 VAL 115 HG13 0.02 0.00 -0.19 -0.04 0.97 0.77 2v4aA1 VAL 115 HG23 0.13 0.01 -0.07 -0.04 0.95 0.98 2v4aA1 ALA 116 H 0.08 0.42 -0.10 -0.55 8.40 8.25 2v4aA1 ALA 116 HA 0.29 0.20 0.44 -0.75 4.34 4.51 2v4aA1 ALA 116 HB3 -0.15 -0.03 0.12 -0.04 1.41 1.31 2v4aA1 GLN 117 H 0.21 0.51 -0.15 -0.55 8.47 8.50 2v4aA1 GLN 117 HA 0.15 -0.04 0.44 -0.75 4.36 4.16 2v4aA1 GLN 117 HB2 0.15 0.08 0.18 -0.04 2.15 2.52 2v4aA1 GLN 117 HB3 0.10 -0.11 0.02 -0.04 2.02 2.00 2v4aA1 GLN 117 HG2 0.13 -0.13 0.05 -0.04 2.40 2.41 2v4aA1 GLN 117 HG3 0.22 0.22 0.13 -0.04 2.39 2.92 2v4aA1 GLN 117 HE21 0.05 -0.08 -0.01 -0.04 6.97 6.89 2v4aA1 GLN 117 HE22 0.10 0.46 0.12 -0.04 7.69 8.33 2v4aA1 VAL 118 H 0.17 0.49 -0.11 -0.55 8.24 8.23 2v4aA1 VAL 118 HA 0.13 -0.03 0.42 -0.75 4.13 3.90 2v4aA1 VAL 118 HB 0.24 -0.04 0.06 -0.04 2.12 2.35 2v4aA1 VAL 118 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.76 2v4aA1 VAL 118 HG23 0.10 -0.03 -0.05 -0.04 0.95 0.93 2v4aA1 THR 119 H 0.10 0.58 -0.18 -0.55 8.28 8.23 2v4aA1 THR 119 HA 0.01 0.02 0.42 -0.75 4.39 4.08 2v4aA1 THR 119 HB -0.02 -0.11 -0.14 -0.04 4.32 4.01 2v4aA1 THR 119 HG23 -0.13 -0.02 -0.12 -0.04 1.22 0.91 2v4aA1 ILE 121 HA 0.22 -0.09 0.34 -0.75 4.18 3.89 2v4aA1 ILE 121 HB 0.13 -0.05 -0.17 -0.04 1.89 1.76 2v4aA1 ILE 121 HG12 0.12 -0.06 0.06 -0.04 1.49 1.57 2v4aA1 ILE 121 HG13 0.13 0.19 -0.53 -0.04 1.21 0.96 2v4aA1 ILE 121 HG23 0.12 0.03 -0.14 -0.04 0.93 0.89 2v4aA1 ILE 121 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 2v4aA1 PRO 122 HA -1.08 0.19 0.30 -0.51 4.44 3.34 2v4aA1 PRO 122 HB2 -0.23 -0.23 0.08 -0.04 2.28 1.85 2v4aA1 PRO 122 HB3 -0.34 0.01 0.10 -0.04 2.02 1.76 2v4aA1 PRO 122 HG2 -0.01 -0.05 0.02 -0.04 2.03 1.95 2v4aA1 PRO 122 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 2v4aA1 PRO 122 HD2 0.10 0.16 0.14 -0.04 3.68 4.04 2v4aA1 PRO 122 HD3 0.16 0.12 0.16 -0.04 3.65 4.05 2v4aA1 LEU 123 H -0.46 0.56 0.24 -0.55 8.37 8.16 2v4aA1 LEU 123 HA -0.82 0.14 0.21 -0.75 4.35 3.13 2v4aA1 LEU 123 HB2 -0.24 -0.10 -0.09 -0.04 1.64 1.16 2v4aA1 LEU 123 HB3 -0.21 -0.00 -0.08 -0.04 1.64 1.31 2v4aA1 LEU 123 HG -0.36 0.12 0.04 -0.04 1.64 1.39 2v4aA1 LEU 123 HD13 -0.14 -0.01 -0.24 -0.04 0.93 0.50 2v4aA1 LEU 123 HD23 -0.36 -0.01 -0.19 -0.04 0.89 0.28 2v4aA1 GLU 124 H -0.12 -0.10 -0.21 -0.55 8.60 7.62 2v4aA1 GLU 124 HA -0.02 0.11 0.49 -0.75 4.29 4.12 2v4aA1 GLU 124 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.12 2v4aA1 GLU 124 HB3 -0.04 -0.03 0.12 -0.04 1.99 2.00 2v4aA1 GLU 124 HG2 -0.01 0.13 -0.08 -0.04 2.34 2.34 2v4aA1 GLU 124 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2v4aA1 ASN 125 H 0.10 0.51 -0.35 -0.55 8.53 8.25 2v4aA1 ASN 125 HA 0.09 0.09 0.41 -0.75 4.76 4.60 2v4aA1 ASN 125 HB2 0.19 0.14 -0.10 -0.04 2.88 3.08 2v4aA1 ASN 125 HB3 0.14 0.13 0.01 -0.04 2.79 3.02 2v4aA1 ASN 125 HD21 0.08 -0.05 -0.24 -0.04 7.03 6.77 2v4aA1 ASN 125 HD22 0.10 0.32 -0.28 -0.04 7.74 7.84 2v4aA1 HIS 126 H 0.24 0.47 -0.27 -0.55 8.41 8.30 2v4aA1 HIS 126 HA 0.14 0.03 0.64 -0.75 4.63 4.68 2v4aA1 HIS 126 HB2 0.02 0.02 0.14 -0.04 3.26 3.40 2v4aA1 HIS 126 HB3 0.04 0.11 0.06 -0.04 3.20 3.37 2v4aA1 HIS 126 HD2 -0.00 -0.12 -0.24 -0.04 6.97 6.56 2v4aA1 HIS 126 HE1 -0.00 -0.03 -0.32 -0.04 7.75 7.34 2v4aA1 GLU 127 H 0.30 0.60 0.41 -0.55 8.60 9.37 2v4aA1 GLU 127 HA 0.31 0.04 0.75 -0.75 4.29 4.63 2v4aA1 GLU 127 HB2 0.52 0.02 0.23 -0.04 2.09 2.83 2v4aA1 GLU 127 HB3 0.80 -0.18 0.21 -0.04 1.99 2.78 2v4aA1 GLU 127 HG2 0.40 0.02 0.05 -0.04 2.34 2.77 2v4aA1 GLU 127 HG3 0.52 0.13 0.01 -0.04 2.34 2.96 2v4aA1 GLY 128 H 0.47 0.02 0.14 -0.55 8.43 8.52 2v4aA1 GLY 128 HA2 -0.16 0.05 0.63 -0.51 4.01 4.02 2v4aA1 GLY 128 HA3 -0.59 0.09 0.48 -0.51 4.01 3.48 2v4aA1 LEU 129 H -0.89 0.55 0.27 -0.55 8.37 7.74 2v4aA1 LEU 129 HA -0.23 0.33 0.91 -0.75 4.35 4.62 2v4aA1 LEU 129 HB2 -0.17 -0.01 -0.16 -0.04 1.64 1.26 2v4aA1 LEU 129 HB3 -0.09 -0.12 0.06 -0.04 1.64 1.45 2v4aA1 LEU 129 HG -0.02 0.09 -0.29 -0.04 1.64 1.38 2v4aA1 LEU 129 HD13 -0.10 0.04 -0.26 -0.04 0.93 0.57 2v4aA1 LEU 129 HD23 -0.11 -0.03 -0.13 -0.04 0.89 0.58 2v4aA1 GLN 130 H 0.03 0.63 0.36 -0.55 8.47 8.95 2v4aA1 GLN 130 HA 0.37 0.23 0.96 -0.75 4.36 5.16 2v4aA1 GLN 130 HB2 0.82 -0.03 0.10 -0.04 2.15 3.00 2v4aA1 GLN 130 HB3 0.28 -0.00 0.24 -0.04 2.02 2.50 2v4aA1 GLN 130 HG2 0.24 0.03 -0.25 -0.04 2.40 2.38 2v4aA1 GLN 130 HG3 0.38 0.04 0.03 -0.04 2.39 2.79 2v4aA1 GLN 130 HE21 0.46 -0.02 -0.01 -0.04 6.97 7.35 2v4aA1 GLN 130 HE22 0.36 0.00 -0.00 -0.04 7.69 8.01 2v4aA1 VAL 131 H 0.21 0.64 0.36 -0.55 8.24 8.90 2v4aA1 VAL 131 HA 0.17 0.26 1.20 -0.75 4.13 5.00 2v4aA1 VAL 131 HB 0.27 -0.03 0.06 -0.04 2.12 2.38 2v4aA1 VAL 131 HG13 0.39 0.01 -0.16 -0.04 0.97 1.17 2v4aA1 VAL 131 HG23 0.32 -0.01 -0.16 -0.04 0.95 1.06 2v4aA1 LEU 132 H 0.14 0.63 0.33 -0.55 8.37 8.93 2v4aA1 LEU 132 HA -0.06 0.37 1.12 -0.75 4.35 5.03 2v4aA1 LEU 132 HB2 0.01 -0.09 0.03 -0.04 1.64 1.54 2v4aA1 LEU 132 HB3 -0.48 0.01 -0.01 -0.04 1.64 1.12 2v4aA1 LEU 132 HG 0.09 -0.08 -0.34 -0.04 1.64 1.27 2v4aA1 LEU 132 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.87 2v4aA1 LEU 132 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.83 2v4aA1 HIS 133 H -0.30 0.77 0.29 -0.55 8.41 8.63 2v4aA1 HIS 133 HA -0.74 0.21 0.97 -0.75 4.63 4.32 2v4aA1 HIS 133 HB2 -2.22 -0.01 -0.07 -0.04 3.26 0.93 2v4aA1 HIS 133 HB3 -0.73 -0.02 0.09 -0.04 3.20 2.50 2v4aA1 HIS 133 HD2 -0.86 0.19 -0.05 -0.04 6.97 6.20 2v4aA1 HIS 133 HE1 0.07 -0.05 -0.08 -0.04 7.75 7.65 2v4aA1 TYR 134 H -0.02 0.56 0.25 -0.55 8.29 8.53 2v4aA1 TYR 134 HA -0.18 0.06 0.54 -0.75 4.56 4.23 2v4aA1 TYR 134 HB2 -0.09 -0.07 0.12 -0.04 3.06 2.99 2v4aA1 TYR 134 HB3 -0.08 0.01 0.01 -0.04 2.98 2.89 2v4aA1 TYR 134 HD2 -0.01 0.07 -0.07 -0.04 7.15 7.10 2v4aA1 TYR 134 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.76 2v4aA1 HIS 135 H 0.02 0.16 -0.10 -0.55 8.41 7.95 2v4aA1 HIS 135 HA -0.14 0.20 0.76 -0.75 4.63 4.69 2v4aA1 HIS 135 HB2 -0.13 0.38 0.03 -0.04 3.26 3.51 2v4aA1 HIS 135 HB3 -0.11 -0.07 0.05 -0.04 3.20 3.03 2v4aA1 HIS 135 HD2 -0.30 0.07 0.01 -0.04 6.97 6.70 2v4aA1 HIS 135 HE1 -0.24 -0.05 -0.09 -0.04 7.75 7.32 2v4aA1 GLU 156 HA -0.03 0.02 0.22 -0.75 4.29 3.74 2v4aA1 GLU 156 HB2 -0.03 0.02 -0.00 -0.04 2.09 2.03 2v4aA1 GLU 156 HB3 0.02 -0.00 0.06 -0.04 1.99 2.02 2v4aA1 GLU 156 HG2 0.16 -0.44 0.12 -0.04 2.34 2.14 2v4aA1 GLU 156 HG3 0.18 0.05 -0.12 -0.04 2.34 2.41 2v4aA1 HIS 157 H 0.12 0.10 0.12 -0.55 8.41 8.21 2v4aA1 HIS 157 HA -0.10 0.16 0.81 -0.75 4.63 4.75 2v4aA1 HIS 157 HB2 -0.04 -0.06 0.10 -0.04 3.26 3.23 2v4aA1 HIS 157 HB3 -0.09 0.07 0.11 -0.04 3.20 3.24 2v4aA1 HIS 157 HD2 -0.05 0.02 0.04 -0.04 6.97 6.94 2v4aA1 HIS 157 HE1 -0.03 -0.03 -0.03 -0.04 7.75 7.61 2v4aA1 GLY 158 H -0.02 0.15 -0.16 -0.55 8.43 7.85 2v4aA1 GLY 158 HA2 -0.02 0.26 -0.20 -0.51 4.01 3.55 2v4aA1 GLY 158 HA3 -0.21 0.25 0.61 -0.51 4.01 4.15 2v4aA1 GLY 159 H 0.07 -0.08 -0.08 -0.55 8.43 7.79 2v4aA1 GLY 159 HA2 0.08 -0.04 0.26 -0.51 4.01 3.80 2v4aA1 GLY 159 HA3 0.09 0.05 0.56 -0.51 4.01 4.21 2v4aA1 GLN 160 H 0.09 0.08 0.14 -0.55 8.47 8.23 2v4aA1 GLN 160 HA 0.04 -0.01 0.28 -0.75 4.36 3.92 2v4aA1 GLN 160 HB2 0.05 -0.04 0.10 -0.04 2.15 2.22 2v4aA1 GLN 160 HB3 0.02 0.24 0.00 -0.04 2.02 2.24 2v4aA1 GLN 160 HG2 0.04 -0.10 0.07 -0.04 2.40 2.37 2v4aA1 GLN 160 HG3 0.03 0.09 0.05 -0.04 2.39 2.52 2v4aA1 GLN 160 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2v4aA1 GLN 160 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 2v4aA1 ARG 161 H -0.13 0.04 0.13 -0.55 8.46 7.95 2v4aA1 ARG 161 HA -0.43 0.19 0.67 -0.75 4.34 4.01 2v4aA1 ARG 161 HB2 -0.16 -0.07 0.08 -0.04 1.90 1.72 2v4aA1 ARG 161 HB3 -0.09 0.04 -0.07 -0.04 1.80 1.65 2v4aA1 ARG 161 HG2 -0.44 0.03 -0.07 -0.04 1.67 1.15 2v4aA1 ARG 161 HG3 -0.56 0.01 -0.01 -0.04 1.67 1.08 2v4aA1 ARG 161 HD2 -0.36 -0.05 -0.01 -0.04 3.22 2.76 2v4aA1 ARG 161 HD3 -0.53 0.03 -0.05 -0.04 3.22 2.62 2v4aA1 VAL 162 H -0.07 0.64 0.40 -0.55 8.24 8.66 2v4aA1 VAL 162 HA 0.05 0.06 0.88 -0.75 4.13 4.37 2v4aA1 VAL 162 HB 0.06 -0.03 -0.17 -0.04 2.12 1.93 2v4aA1 VAL 162 HG13 0.02 0.04 -0.23 -0.04 0.97 0.76 2v4aA1 VAL 162 HG23 0.18 -0.01 -0.02 -0.04 0.95 1.05 2v4aA1 VAL 163 H -0.09 0.35 0.33 -0.55 8.24 8.28 2v4aA1 VAL 163 HA -0.31 0.32 1.18 -0.75 4.13 4.57 2v4aA1 VAL 163 HB -0.25 -0.08 0.03 -0.04 2.12 1.78 2v4aA1 VAL 163 HG13 -0.42 0.03 -0.16 -0.04 0.97 0.38 2v4aA1 VAL 163 HG23 -0.55 -0.02 -0.22 -0.04 0.95 0.12 2v4aA1 THR 164 H -0.60 0.77 0.28 -0.55 8.28 8.19 2v4aA1 THR 164 HA -0.48 0.22 0.93 -0.75 4.39 4.30 2v4aA1 THR 164 HB -1.78 0.11 0.09 -0.04 4.32 2.69 2v4aA1 THR 164 HG23 -0.69 -0.00 -0.02 -0.04 1.22 0.46 2v4aA1 LEU 166 HA -0.30 0.03 0.30 -0.75 4.35 3.62 2v4aA1 LEU 166 HB2 -0.20 0.08 -0.06 -0.04 1.64 1.42 2v4aA1 LEU 166 HB3 -0.26 -0.10 0.09 -0.04 1.64 1.33 2v4aA1 LEU 166 HG -0.11 -0.05 -0.06 -0.04 1.64 1.38 2v4aA1 LEU 166 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2v4aA1 LEU 166 HD23 -0.30 -0.01 -0.05 -0.04 0.89 0.49 2v4aA1 TYR 168 HA 0.09 -0.08 0.42 -0.75 4.56 4.24 2v4aA1 TYR 168 HB2 0.05 0.11 0.10 -0.04 3.06 3.28 2v4aA1 TYR 168 HB3 0.07 0.03 -0.05 -0.04 2.98 2.99 2v4aA1 TYR 168 HD2 0.05 -0.00 0.02 -0.04 7.15 7.18 2v4aA1 TYR 168 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 2v4aA1 LEU 169 H 0.22 0.60 0.33 -0.55 8.37 8.97 2v4aA1 LEU 169 HA 0.07 0.06 0.71 -0.75 4.35 4.44 2v4aA1 LEU 169 HB2 0.20 0.03 -0.09 -0.04 1.64 1.73 2v4aA1 LEU 169 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 2v4aA1 LEU 169 HG 0.12 -0.03 -0.14 -0.04 1.64 1.55 2v4aA1 LEU 169 HD13 0.14 -0.00 -0.24 -0.04 0.93 0.79 2v4aA1 LEU 169 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 2v4aA1 THR 170 H 0.20 0.32 0.01 -0.55 8.28 8.26 2v4aA1 THR 170 HA 0.06 0.09 0.78 -0.75 4.39 4.57 2v4aA1 THR 170 HB 0.12 0.06 0.11 -0.04 4.32 4.56 2v4aA1 THR 170 HG23 0.11 -0.01 -0.18 -0.04 1.22 1.11 2v4aA1 THR 171 H 0.05 0.12 0.15 -0.55 8.28 8.06 2v4aA1 THR 171 HA 0.01 0.34 0.69 -0.75 4.39 4.68 2v4aA1 THR 171 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2v4aA1 THR 171 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.14 2v4aA1 VAL 172 H -0.03 0.68 0.19 -0.55 8.24 8.53 2v4aA1 VAL 172 HA 0.02 -0.01 0.89 -0.75 4.13 4.28 2v4aA1 VAL 172 HB -0.03 0.12 0.08 -0.04 2.12 2.24 2v4aA1 VAL 172 HG13 -0.00 -0.05 -0.37 -0.04 0.97 0.51 2v4aA1 VAL 172 HG23 0.06 -0.00 -0.33 -0.04 0.95 0.64 2v4aA1 GLU 173 H -0.00 0.16 0.20 -0.55 8.60 8.41 2v4aA1 GLU 173 HA -0.04 0.03 0.31 -0.75 4.29 3.83 2v4aA1 GLU 173 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.07 2v4aA1 GLU 173 HB3 -0.01 0.04 0.08 -0.04 1.99 2.05 2v4aA1 GLU 173 HG2 -0.03 -0.01 -0.15 -0.04 2.34 2.11 2v4aA1 GLU 173 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.30 2v4aA1 GLU 174 H -0.02 0.45 0.07 -0.55 8.60 8.56 2v4aA1 GLU 174 HA -0.05 0.19 0.83 -0.75 4.29 4.50 2v4aA1 GLU 174 HB2 -0.03 0.06 -0.21 -0.04 2.09 1.87 2v4aA1 GLU 174 HB3 -0.01 -0.11 -0.01 -0.04 1.99 1.82 2v4aA1 GLU 174 HG2 -0.01 -0.07 -0.12 -0.04 2.34 2.10 2v4aA1 GLU 174 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2v4aA1 GLY 175 H -0.02 0.14 0.11 -0.55 8.43 8.12 2v4aA1 GLY 175 HA2 0.02 -0.08 0.35 -0.51 4.01 3.78 2v4aA1 GLY 175 HA3 -0.00 0.08 0.65 -0.51 4.01 4.23 2v4aA1 GLY 176 H -0.02 0.51 -0.26 -0.55 8.43 8.11 2v4aA1 GLY 176 HA2 -0.07 0.34 0.07 -0.51 4.01 3.83 2v4aA1 GLY 176 HA3 -0.04 -0.01 0.19 -0.51 4.01 3.65 2v4aA1 GLU 177 H 0.02 -0.17 -0.50 -0.55 8.60 7.40 2v4aA1 GLU 177 HA 0.01 0.24 0.44 -0.75 4.29 4.23 2v4aA1 GLU 177 HB2 0.10 -0.18 -0.10 -0.04 2.09 1.87 2v4aA1 GLU 177 HB3 0.16 0.15 -0.07 -0.04 1.99 2.19 2v4aA1 GLU 177 HG2 0.50 0.02 -0.18 -0.04 2.34 2.63 2v4aA1 GLU 177 HG3 0.09 0.13 -0.10 -0.04 2.34 2.42 2v4aA1 THR 178 H 0.08 0.32 0.27 -0.55 8.28 8.41 2v4aA1 THR 178 HA 0.09 0.21 0.84 -0.75 4.39 4.78 2v4aA1 THR 178 HB 0.13 -0.09 0.08 -0.04 4.32 4.40 2v4aA1 THR 178 HG23 0.12 0.03 -0.11 -0.04 1.22 1.21 2v4aA1 VAL 179 H 0.05 0.57 0.26 -0.55 8.24 8.56 2v4aA1 VAL 179 HA -0.05 0.30 0.92 -0.75 4.13 4.55 2v4aA1 VAL 179 HB -0.01 -0.12 -0.29 -0.04 2.12 1.65 2v4aA1 VAL 179 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.71 2v4aA1 VAL 179 HG23 -0.06 0.05 -0.29 -0.04 0.95 0.61 2v4aA1 LEU 180 H -0.10 0.77 0.17 -0.55 8.37 8.67 2v4aA1 LEU 180 HA -0.05 0.36 0.92 -0.75 4.35 4.83 2v4aA1 LEU 180 HB2 -0.16 -0.12 0.24 -0.04 1.64 1.56 2v4aA1 LEU 180 HB3 -0.15 0.14 0.16 -0.04 1.64 1.75 2v4aA1 LEU 180 HG -0.17 0.03 -0.22 -0.04 1.64 1.24 2v4aA1 LEU 180 HD13 -0.24 -0.01 -0.23 -0.04 0.93 0.41 2v4aA1 LEU 180 HD23 -0.71 0.03 -0.17 -0.04 0.89 -0.00 2v4aA1 PRO 181 HA -0.05 0.17 0.20 -0.51 4.44 4.25 2v4aA1 PRO 181 HB2 -0.02 0.01 -0.08 -0.04 2.28 2.15 2v4aA1 PRO 181 HB3 -0.03 -0.00 -0.07 -0.04 2.02 1.87 2v4aA1 PRO 181 HG2 -0.01 0.01 -0.09 -0.04 2.03 1.90 2v4aA1 PRO 181 HG3 -0.01 -0.02 -0.12 -0.04 2.03 1.84 2v4aA1 PRO 181 HD2 -0.02 0.29 0.00 -0.04 3.68 3.91 2v4aA1 PRO 181 HD3 -0.02 0.17 -0.20 -0.04 3.65 3.56 2v4aA1 ASN 182 H -0.03 0.16 -0.25 -0.55 8.53 7.85 2v4aA1 ASN 182 HA -0.02 0.21 0.90 -0.75 4.76 5.09 2v4aA1 ASN 182 HB2 -0.01 0.10 -0.01 -0.04 2.88 2.91 2v4aA1 ASN 182 HB3 -0.01 -0.09 0.02 -0.04 2.79 2.67 2v4aA1 ASN 182 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 2v4aA1 ASN 182 HD22 0.01 0.15 -0.02 -0.04 7.74 7.84 2v4aA1 ALA 183 H -0.06 0.28 -0.14 -0.55 8.40 7.94 2v4aA1 ALA 183 HA -0.05 0.15 0.64 -0.75 4.34 4.34 2v4aA1 ALA 183 HB3 -0.10 -0.01 0.28 -0.04 1.41 1.54 2v4aA1 GLU 184 H -0.03 0.40 0.33 -0.55 8.60 8.76 2v4aA1 GLU 184 HA -0.02 0.15 0.56 -0.75 4.29 4.22 2v4aA1 GLU 184 HB2 0.01 -0.04 0.15 -0.04 2.09 2.16 2v4aA1 GLU 184 HB3 0.01 -0.00 0.15 -0.04 1.99 2.11 2v4aA1 GLU 184 HG2 0.02 -0.01 0.17 -0.04 2.34 2.49 2v4aA1 GLU 184 HG3 -0.00 0.04 -0.06 -0.04 2.34 2.28 2v4aA1 GLN 185 H -0.07 0.07 -0.24 -0.55 8.47 7.68 2v4aA1 GLN 185 HA -0.06 0.12 0.68 -0.75 4.36 4.34 2v4aA1 GLN 185 HB2 -0.13 -0.03 -0.03 -0.04 2.15 1.92 2v4aA1 GLN 185 HB3 -0.13 0.04 -0.18 -0.04 2.02 1.71 2v4aA1 GLN 185 HG2 -0.10 0.07 0.00 -0.04 2.40 2.33 2v4aA1 GLN 185 HG3 -0.06 -0.00 -0.04 -0.04 2.39 2.25 2v4aA1 GLN 185 HE21 -0.03 -0.23 0.09 -0.04 6.97 6.75 2v4aA1 GLN 185 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 2v4aA1 LYS 186 H -0.10 0.17 0.09 -0.55 8.42 8.03 2v4aA1 LYS 186 HA -0.18 0.20 0.29 -0.75 4.32 3.87 2v4aA1 LYS 186 HB2 -0.12 0.24 -0.06 -0.04 1.87 1.88 2v4aA1 LYS 186 HB3 -0.09 0.07 -0.16 -0.04 1.79 1.57 2v4aA1 LYS 186 HG2 -0.07 -0.05 -0.03 -0.04 1.46 1.27 2v4aA1 LYS 186 HG3 -0.09 -0.09 0.00 -0.04 1.46 1.25 2v4aA1 LYS 186 HD2 -0.06 0.17 -0.04 -0.04 1.69 1.72 2v4aA1 LYS 186 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 2v4aA1 LYS 186 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2v4aA1 LYS 186 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 2v4aA1 VAL 187 H -0.39 0.52 0.13 -0.55 8.24 7.95 2v4aA1 VAL 187 HA -0.39 0.04 0.60 -0.75 4.13 3.63 2v4aA1 VAL 187 HB -2.00 -0.00 -0.03 -0.04 2.12 0.05 2v4aA1 VAL 187 HG13 -1.21 -0.01 0.07 -0.04 0.97 -0.22 2v4aA1 VAL 187 HG23 -0.87 0.06 -0.16 -0.04 0.95 -0.07 2v4aA1 THR 188 H -0.14 0.20 0.18 -0.55 8.28 7.97 2v4aA1 THR 188 HA -0.02 0.18 0.81 -0.75 4.39 4.61 2v4aA1 THR 188 HB 0.02 -0.08 0.04 -0.04 4.32 4.26 2v4aA1 THR 188 HG23 -0.04 0.05 -0.18 -0.04 1.22 1.00 2v4aA1 GLY 189 H 0.09 0.12 0.11 -0.55 8.43 8.20 2v4aA1 GLY 189 HA2 0.08 -0.00 0.30 -0.51 4.01 3.88 2v4aA1 GLY 189 HA3 0.11 0.04 0.28 -0.51 4.01 3.94 2v4aA1 ASP 190 H 0.07 0.09 0.16 -0.55 8.40 8.17 2v4aA1 ASP 190 HA 0.01 -0.05 0.32 -0.75 4.63 4.16 2v4aA1 ASP 190 HB2 -0.00 0.03 0.15 -0.04 2.71 2.85 2v4aA1 ASP 190 HB3 -0.05 0.04 -0.05 -0.04 2.70 2.60 2v4aA1 GLY 191 H -0.06 0.09 0.15 -0.55 8.43 8.07 2v4aA1 GLY 191 HA2 -0.17 -0.02 0.33 -0.51 4.01 3.64 2v4aA1 GLY 191 HA3 -0.35 0.15 0.51 -0.51 4.01 3.81 2v4aA1 TRP 192 H 0.07 0.33 -0.21 -0.55 7.97 7.61 2v4aA1 TRP 192 HA -0.03 0.12 0.88 -0.75 4.62 4.84 2v4aA1 TRP 192 HB2 -0.02 0.07 -0.15 -0.04 3.23 3.09 2v4aA1 TRP 192 HB3 -0.02 -0.01 -0.18 -0.04 3.23 2.97 2v4aA1 TRP 192 HD1 -0.02 0.16 -0.49 -0.04 7.22 6.83 2v4aA1 TRP 192 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 2v4aA1 TRP 192 HE3 -0.04 -0.11 -0.10 -0.04 7.59 7.30 2v4aA1 TRP 192 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.34 2v4aA1 TRP 192 HZ3 -0.05 -0.11 -0.45 -0.04 7.13 6.48 2v4aA1 TRP 192 HH2 -0.04 -0.01 0.01 -0.04 7.19 7.11 2v4aA1 SER 193 H 0.19 0.10 0.07 -0.55 8.46 8.27 2v4aA1 SER 193 HA 0.06 0.12 0.43 -0.75 4.49 4.34 2v4aA1 SER 193 HB2 0.04 0.02 0.15 -0.04 3.95 4.13 2v4aA1 SER 193 HB3 0.05 -0.01 0.16 -0.04 3.93 4.08 2v4aA1 GLU 194 H 0.04 0.14 0.14 -0.55 8.60 8.37 2v4aA1 GLU 194 HA 0.04 0.17 0.41 -0.75 4.29 4.15 2v4aA1 GLU 194 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2v4aA1 GLU 194 HB3 0.02 0.08 -0.01 -0.04 1.99 2.03 2v4aA1 GLU 194 HG2 0.03 -0.04 0.07 -0.04 2.34 2.35 2v4aA1 GLU 194 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 2v4aA1 CYS 195 H 0.03 0.02 -0.12 -0.55 8.50 7.88 2v4aA1 CYS 195 HA 0.00 0.14 0.41 -0.75 4.58 4.38 2v4aA1 CYS 195 HB2 0.01 0.03 0.08 -0.04 2.97 3.05 2v4aA1 CYS 195 HB3 0.02 -0.12 0.06 -0.04 2.97 2.88 2v4aA1 ALA 196 H 0.06 -0.07 -0.36 -0.55 8.40 7.48 2v4aA1 ALA 196 HA -0.00 0.09 0.19 -0.75 4.34 3.86 2v4aA1 ALA 196 HB3 0.18 0.02 -0.06 -0.04 1.41 1.51 2v4aA1 LYS 197 H 0.01 0.27 -0.47 -0.55 8.42 7.68 2v4aA1 LYS 197 HA -0.15 0.15 0.37 -0.75 4.32 3.94 2v4aA1 LYS 197 HB2 0.00 0.09 0.04 -0.04 1.87 1.96 2v4aA1 LYS 197 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 2v4aA1 LYS 197 HG2 -0.01 0.05 -0.17 -0.04 1.46 1.29 2v4aA1 LYS 197 HG3 0.09 0.17 -0.18 -0.04 1.46 1.49 2v4aA1 LYS 197 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2v4aA1 LYS 197 HD3 0.03 -0.08 0.01 -0.04 1.68 1.60 2v4aA1 LYS 197 HE2 0.14 -0.01 -0.05 -0.04 2.99 3.03 2v4aA1 LYS 197 HE3 0.14 0.28 -0.16 -0.04 2.99 3.21 2v4aA1 ARG 198 H -0.04 0.37 -0.56 -0.55 8.46 7.67 2v4aA1 ARG 198 HA -0.04 0.03 0.58 -0.75 4.34 4.15 2v4aA1 ARG 198 HB2 -0.03 0.18 0.03 -0.04 1.90 2.04 2v4aA1 ARG 198 HB3 -0.03 -0.06 0.04 -0.04 1.80 1.70 2v4aA1 ARG 198 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 2v4aA1 ARG 198 HG3 -0.02 0.04 0.01 -0.04 1.67 1.67 2v4aA1 ARG 198 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.21 2v4aA1 ARG 198 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2v4aA1 GLY 199 H -0.12 0.43 -0.24 -0.55 8.43 7.95 2v4aA1 GLY 199 HA2 -0.10 0.17 0.42 -0.51 4.01 3.99 2v4aA1 GLY 199 HA3 -0.09 -0.01 0.20 -0.51 4.01 3.59 2v4aA1 LEU 200 H -0.13 0.43 0.30 -0.55 8.37 8.42 2v4aA1 LEU 200 HA -0.26 -0.04 0.53 -0.75 4.35 3.83 2v4aA1 LEU 200 HB2 -0.16 0.01 0.10 -0.04 1.64 1.56 2v4aA1 LEU 200 HB3 -0.16 0.02 0.23 -0.04 1.64 1.69 2v4aA1 LEU 200 HG -0.17 0.01 -0.27 -0.04 1.64 1.17 2v4aA1 LEU 200 HD13 -0.20 -0.03 -0.02 -0.04 0.93 0.65 2v4aA1 LEU 200 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 2v4aA1 ALA 201 H -0.44 0.18 0.22 -0.55 8.40 7.81 2v4aA1 ALA 201 HA -0.10 0.40 1.04 -0.75 4.34 4.93 2v4aA1 ALA 201 HB3 -0.28 -0.01 -0.10 -0.04 1.41 0.98 2v4aA1 VAL 202 H 0.09 0.54 0.26 -0.55 8.24 8.58 2v4aA1 VAL 202 HA 0.27 0.11 0.86 -0.75 4.13 4.62 2v4aA1 VAL 202 HB 0.14 -0.03 0.04 -0.04 2.12 2.23 2v4aA1 VAL 202 HG13 0.09 0.02 -0.17 -0.04 0.97 0.87 2v4aA1 VAL 202 HG23 0.05 0.01 -0.26 -0.04 0.95 0.71 2v4aA1 LYS 203 H 0.14 0.12 0.10 -0.55 8.42 8.23 2v4aA1 LYS 203 HA -0.06 0.11 0.59 -0.75 4.32 4.20 2v4aA1 LYS 203 HB2 -0.16 -0.06 0.06 -0.04 1.87 1.68 2v4aA1 LYS 203 HB3 -0.18 0.13 -0.04 -0.04 1.79 1.65 2v4aA1 LYS 203 HG2 -0.55 -0.07 -0.01 -0.04 1.46 0.79 2v4aA1 LYS 203 HG3 -0.53 -0.01 0.02 -0.04 1.46 0.90 2v4aA1 LYS 203 HD2 -0.18 0.01 0.03 -0.04 1.69 1.51 2v4aA1 LYS 203 HD3 -0.60 0.05 0.06 -0.04 1.68 1.15 2v4aA1 LYS 203 HE2 -0.39 -0.07 0.06 -0.04 2.99 2.55 2v4aA1 LYS 203 HE3 -0.22 0.07 0.03 -0.04 2.99 2.82 2v4aA1 PRO 204 HA -1.21 0.11 0.62 -0.51 4.44 3.45 2v4aA1 PRO 204 HB2 -0.07 -0.11 0.14 -0.04 2.28 2.20 2v4aA1 PRO 204 HB3 -0.11 0.06 0.08 -0.04 2.02 2.01 2v4aA1 PRO 204 HG2 -0.06 -0.02 -0.01 -0.04 2.03 1.89 2v4aA1 PRO 204 HG3 -0.14 0.14 0.01 -0.04 2.03 2.00 2v4aA1 PRO 204 HD2 -0.12 0.14 0.17 -0.04 3.68 3.82 2v4aA1 PRO 204 HD3 -0.11 0.08 0.11 -0.04 3.65 3.69 2v4aA1 ILE 205 H -0.23 0.32 0.23 -0.55 8.25 8.02 2v4aA1 ILE 205 HA -0.02 -0.00 0.77 -0.75 4.18 4.17 2v4aA1 ILE 205 HB 0.01 -0.00 0.10 -0.04 1.89 1.96 2v4aA1 ILE 205 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.32 2v4aA1 ILE 205 HG13 -0.11 0.03 -0.66 -0.04 1.21 0.42 2v4aA1 ILE 205 HG23 0.02 0.02 -0.05 -0.04 0.93 0.87 2v4aA1 ILE 205 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 2v4aA1 LYS 206 H 0.04 0.01 -0.13 -0.55 8.42 7.79 2v4aA1 LYS 206 HA 0.11 0.19 -0.02 -0.75 4.32 3.85 2v4aA1 LYS 206 HB2 0.05 -0.18 -0.08 -0.04 1.87 1.62 2v4aA1 LYS 206 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 2v4aA1 LYS 206 HG2 0.03 -0.05 -0.20 -0.04 1.46 1.20 2v4aA1 LYS 206 HG3 0.04 0.20 -0.19 -0.04 1.46 1.46 2v4aA1 LYS 206 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 2v4aA1 LYS 206 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 2v4aA1 LYS 206 HE2 -0.01 -0.11 0.10 -0.04 2.99 2.94 2v4aA1 LYS 206 HE3 -0.02 0.22 0.08 -0.04 2.99 3.23 2v4aA1 GLY 207 H 0.11 0.73 0.31 -0.55 8.43 9.04 2v4aA1 GLY 207 HA2 0.07 -0.06 0.36 -0.51 4.01 3.86 2v4aA1 GLY 207 HA3 0.09 0.09 0.64 -0.51 4.01 4.32 2v4aA1 ASP 208 H 0.18 0.55 -0.13 -0.55 8.40 8.45 2v4aA1 ASP 208 HA 0.17 -0.05 0.79 -0.75 4.63 4.78 2v4aA1 ASP 208 HB2 0.26 0.08 0.21 -0.04 2.71 3.22 2v4aA1 ASP 208 HB3 0.23 0.04 0.05 -0.04 2.70 2.98 2v4aA1 ALA 209 H 0.07 0.53 0.41 -0.55 8.40 8.85 2v4aA1 ALA 209 HA -0.17 0.42 0.96 -0.75 4.34 4.80 2v4aA1 ALA 209 HB3 -0.36 -0.01 -0.00 -0.04 1.41 1.00 2v4aA1 LEU 210 H -0.19 0.79 0.25 -0.55 8.37 8.68 2v4aA1 LEU 210 HA 0.04 0.18 0.93 -0.75 4.35 4.75 2v4aA1 LEU 210 HB2 0.18 -0.12 -0.00 -0.04 1.64 1.65 2v4aA1 LEU 210 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 2v4aA1 LEU 210 HG 0.28 0.17 -0.05 -0.04 1.64 2.00 2v4aA1 LEU 210 HD13 0.06 0.02 -0.07 -0.04 0.93 0.90 2v4aA1 LEU 210 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 2v4aA1 PHE 212 HA 0.06 0.02 0.44 -0.75 4.62 4.39 2v4aA1 PHE 212 HB2 0.01 0.01 -0.07 -0.04 3.15 3.06 2v4aA1 PHE 212 HB3 -0.05 -0.16 0.02 -0.04 3.06 2.84 2v4aA1 PHE 212 HD2 -0.05 -0.01 -0.43 -0.04 7.28 6.76 2v4aA1 PHE 212 HE2 -0.14 0.02 -0.15 -0.04 7.38 7.06 2v4aA1 PHE 212 HZ -0.70 -0.06 -0.11 -0.04 7.32 6.41 2v4aA1 TYR 213 H 0.46 0.38 0.24 -0.55 8.29 8.82 2v4aA1 TYR 213 HA 0.05 0.32 1.05 -0.75 4.56 5.22 2v4aA1 TYR 213 HB2 0.14 -0.15 0.20 -0.04 3.06 3.21 2v4aA1 TYR 213 HB3 0.11 0.08 0.14 -0.04 2.98 3.26 2v4aA1 TYR 213 HD2 0.13 0.07 0.03 -0.04 7.15 7.33 2v4aA1 TYR 213 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.92 2v4aA1 SER 214 H 0.14 0.59 0.23 -0.55 8.46 8.88 2v4aA1 SER 214 HA 0.22 0.13 0.70 -0.75 4.49 4.79 2v4aA1 SER 214 HB2 0.13 -0.09 0.03 -0.04 3.95 3.98 2v4aA1 SER 214 HB3 0.20 0.04 -0.14 -0.04 3.93 3.99 2v4aA1 LEU 215 H 0.19 0.22 0.10 -0.55 8.37 8.34 2v4aA1 LEU 215 HA 0.09 0.12 0.91 -0.75 4.35 4.72 2v4aA1 LEU 215 HB2 0.12 -0.01 0.03 -0.04 1.64 1.74 2v4aA1 LEU 215 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 2v4aA1 LEU 215 HG 0.08 0.04 -0.04 -0.04 1.64 1.68 2v4aA1 LEU 215 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2v4aA1 LEU 215 HD23 0.05 0.03 -0.18 -0.04 0.89 0.76 2v4aA1 LYS 216 H 0.07 0.55 0.04 -0.55 8.42 8.53 2v4aA1 LYS 216 HA 0.06 0.14 0.57 -0.75 4.32 4.34 2v4aA1 LYS 216 HB2 0.04 -0.17 0.02 -0.04 1.87 1.72 2v4aA1 LYS 216 HB3 0.03 -0.02 0.13 -0.04 1.79 1.89 2v4aA1 LYS 216 HG2 0.06 0.10 -0.23 -0.04 1.46 1.35 2v4aA1 LYS 216 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.39 2v4aA1 LYS 216 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 2v4aA1 LYS 216 HD3 0.08 0.02 -0.06 -0.04 1.68 1.67 2v4aA1 LYS 216 HE2 0.05 -0.02 0.03 -0.04 2.99 3.01 2v4aA1 LYS 216 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 2v4aA1 PRO 217 HA 0.02 0.17 0.45 -0.51 4.44 4.57 2v4aA1 PRO 217 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 2v4aA1 PRO 217 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2v4aA1 PRO 217 HG2 -0.01 0.01 0.11 -0.04 2.03 2.11 2v4aA1 PRO 217 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 2v4aA1 PRO 217 HD2 0.02 0.04 0.23 -0.04 3.68 3.93 2v4aA1 PRO 217 HD3 0.02 0.20 0.23 -0.04 3.65 4.06 2v4aA1 ASP 218 H 0.02 0.06 -0.17 -0.55 8.40 7.77 2v4aA1 ASP 218 HA 0.02 0.17 0.57 -0.75 4.63 4.65 2v4aA1 ASP 218 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 2v4aA1 ASP 218 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 2v4aA1 GLY 219 H 0.05 0.52 -0.66 -0.55 8.43 7.78 2v4aA1 GLY 219 HA2 0.06 0.11 0.26 -0.51 4.01 3.93 2v4aA1 GLY 219 HA3 0.04 0.06 0.57 -0.51 4.01 4.18 2v4aA1 SER 220 H 0.04 -0.07 -0.37 -0.55 8.46 7.51 2v4aA1 SER 220 HA 0.03 0.14 0.66 -0.75 4.49 4.57 2v4aA1 SER 220 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 2v4aA1 SER 220 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 2v4aA1 ASN 221 H 0.03 0.06 0.16 -0.55 8.53 8.24 2v4aA1 ASN 221 HA 0.05 0.21 0.51 -0.75 4.76 4.78 2v4aA1 ASN 221 HB2 0.03 -0.01 0.14 -0.04 2.88 3.00 2v4aA1 ASN 221 HB3 0.03 -0.06 0.11 -0.04 2.79 2.83 2v4aA1 ASN 221 HD21 0.03 0.02 -0.15 -0.04 7.03 6.89 2v4aA1 ASN 221 HD22 0.03 -0.06 -0.09 -0.04 7.74 7.57 2v4aA1 ASP 222 H 0.08 0.74 0.25 -0.55 8.40 8.92 2v4aA1 ASP 222 HA 0.06 0.17 0.82 -0.75 4.63 4.93 2v4aA1 ASP 222 HB2 0.10 -0.02 -0.21 -0.04 2.71 2.53 2v4aA1 ASP 222 HB3 0.12 0.13 -0.03 -0.04 2.70 2.87 2v4aA1 PRO 223 HA 0.04 0.09 0.29 -0.51 4.44 4.35 2v4aA1 PRO 223 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2v4aA1 PRO 223 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2v4aA1 PRO 223 HG2 0.02 0.05 0.03 -0.04 2.03 2.10 2v4aA1 PRO 223 HG3 0.02 0.03 0.02 -0.04 2.03 2.06 2v4aA1 PRO 223 HD2 0.04 0.07 0.14 -0.04 3.68 3.88 2v4aA1 PRO 223 HD3 0.04 0.35 -0.08 -0.04 3.65 3.91 2v4aA1 ALA 224 H 0.04 0.06 -0.38 -0.55 8.40 7.57 2v4aA1 ALA 224 HA 0.00 0.11 0.17 -0.75 4.34 3.86 2v4aA1 ALA 224 HB3 0.02 0.02 -0.25 -0.04 1.41 1.15 2v4aA1 SER 225 H 0.07 0.39 -0.51 -0.55 8.46 7.86 2v4aA1 SER 225 HA -0.07 0.14 0.46 -0.75 4.49 4.27 2v4aA1 SER 225 HB2 0.47 -0.02 -0.05 -0.04 3.95 4.31 2v4aA1 SER 225 HB3 0.24 0.09 0.01 -0.04 3.93 4.24 2v4aA1 LEU 226 H 0.05 0.29 -0.33 -0.55 8.37 7.83 2v4aA1 LEU 226 HA 0.12 -0.01 0.49 -0.75 4.35 4.20 2v4aA1 LEU 226 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 2v4aA1 LEU 226 HB3 0.02 -0.01 0.08 -0.04 1.64 1.68 2v4aA1 LEU 226 HG 0.01 0.05 -0.27 -0.04 1.64 1.39 2v4aA1 LEU 226 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2v4aA1 LEU 226 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 2v4aA1 HIS 227 H 0.06 0.14 0.23 -0.55 8.41 8.29 2v4aA1 HIS 227 HA -0.03 0.28 0.88 -0.75 4.63 5.00 2v4aA1 HIS 227 HB2 -0.02 -0.01 0.07 -0.04 3.26 3.25 2v4aA1 HIS 227 HB3 -0.16 0.10 -0.21 -0.04 3.20 2.89 2v4aA1 HIS 227 HD2 0.15 -0.04 -0.21 -0.04 6.97 6.82 2v4aA1 HIS 227 HE1 0.49 -0.03 -0.07 -0.04 7.75 8.10 2v4aA1 GLY 228 H 0.10 0.54 0.34 -0.55 8.43 8.86 2v4aA1 GLY 228 HA2 -0.02 0.10 0.63 -0.51 4.01 4.22 2v4aA1 GLY 228 HA3 0.00 0.00 0.24 -0.51 4.01 3.75 2v4aA1 SER 229 H 0.03 0.16 0.11 -0.55 8.46 8.20 2v4aA1 SER 229 HA -0.04 0.26 0.94 -0.75 4.49 4.90 2v4aA1 SER 229 HB2 -0.17 -0.02 -0.03 -0.04 3.95 3.68 2v4aA1 SER 229 HB3 -0.22 -0.06 0.06 -0.04 3.93 3.66 2v4aA1 CYS 230 H -0.03 0.86 0.09 -0.55 8.50 8.87 2v4aA1 CYS 230 HA -0.02 0.11 0.58 -0.75 4.58 4.49 2v4aA1 CYS 230 HB2 0.00 -0.05 -0.01 -0.04 2.97 2.87 2v4aA1 CYS 230 HB3 0.01 -0.10 0.00 -0.04 2.97 2.84 2v4aA1 PRO 231 HA -0.02 0.10 0.47 -0.51 4.44 4.48 2v4aA1 PRO 231 HB2 0.00 -0.07 -0.04 -0.04 2.28 2.13 2v4aA1 PRO 231 HB3 0.01 0.12 0.05 -0.04 2.02 2.15 2v4aA1 PRO 231 HG2 0.01 -0.01 0.07 -0.04 2.03 2.05 2v4aA1 PRO 231 HG3 0.01 0.12 0.08 -0.04 2.03 2.19 2v4aA1 PRO 231 HD2 0.00 -0.07 0.19 -0.04 3.68 3.76 2v4aA1 PRO 231 HD3 -0.00 0.23 0.20 -0.04 3.65 4.03 2v4aA1 THR 232 H -0.02 0.20 0.13 -0.55 8.28 8.04 2v4aA1 THR 232 HA -0.01 -0.01 0.62 -0.75 4.39 4.23 2v4aA1 THR 232 HB 0.01 0.04 0.01 -0.04 4.32 4.33 2v4aA1 THR 232 HG23 0.02 0.02 -0.51 -0.04 1.22 0.71 2v4aA1 LEU 233 H -0.00 0.38 0.20 -0.55 8.37 8.40 2v4aA1 LEU 233 HA 0.01 0.20 0.80 -0.75 4.35 4.61 2v4aA1 LEU 233 HB2 -0.00 -0.03 -0.15 -0.04 1.64 1.42 2v4aA1 LEU 233 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 2v4aA1 LEU 233 HG 0.00 0.05 -0.24 -0.04 1.64 1.41 2v4aA1 LEU 233 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 2v4aA1 LEU 233 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2v4aA1 LYS 234 H 0.00 0.48 0.12 -0.55 8.42 8.46 2v4aA1 LYS 234 HA 0.01 0.15 0.69 -0.75 4.32 4.42 2v4aA1 LYS 234 HB2 -0.00 0.05 -0.18 -0.04 1.87 1.70 2v4aA1 LYS 234 HB3 -0.01 -0.11 0.12 -0.04 1.79 1.75 2v4aA1 LYS 234 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.28 2v4aA1 LYS 234 HG3 0.01 0.04 0.05 -0.04 1.46 1.52 2v4aA1 LYS 234 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 2v4aA1 LYS 234 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 2v4aA1 LYS 234 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2v4aA1 LYS 234 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2v4aA1 GLY 235 H 0.03 0.22 0.08 -0.55 8.43 8.21 2v4aA1 GLY 235 HA2 0.04 0.05 0.35 -0.51 4.01 3.95 2v4aA1 GLY 235 HA3 0.03 0.10 0.95 -0.51 4.01 4.59 2v4aA1 ASP 236 H 0.09 0.32 0.06 -0.55 8.40 8.33 2v4aA1 ASP 236 HA 0.11 0.18 0.80 -0.75 4.63 4.97 2v4aA1 ASP 236 HB2 0.15 -0.01 -0.20 -0.04 2.71 2.61 2v4aA1 ASP 236 HB3 0.19 -0.03 0.08 -0.04 2.70 2.90 2v4aA1 LYS 237 H 0.12 0.24 0.09 -0.55 8.42 8.31 2v4aA1 LYS 237 HA 0.22 0.16 0.82 -0.75 4.32 4.76 2v4aA1 LYS 237 HB2 0.07 -0.03 -0.07 -0.04 1.87 1.80 2v4aA1 LYS 237 HB3 0.13 -0.05 0.12 -0.04 1.79 1.95 2v4aA1 LYS 237 HG2 0.27 -0.04 -0.34 -0.04 1.46 1.32 2v4aA1 LYS 237 HG3 0.18 0.04 -0.07 -0.04 1.46 1.57 2v4aA1 LYS 237 HD2 -0.05 0.14 0.03 -0.04 1.69 1.77 2v4aA1 LYS 237 HD3 -0.33 -0.09 -0.04 -0.04 1.68 1.17 2v4aA1 LYS 237 HE2 -0.11 -0.09 -0.14 -0.04 2.99 2.62 2v4aA1 LYS 237 HE3 0.20 -0.01 -0.09 -0.04 2.99 3.04 2v4aA1 TRP 238 H 0.42 0.19 0.21 -0.55 7.97 8.24 2v4aA1 TRP 238 HA 0.17 0.37 1.10 -0.75 4.62 5.51 2v4aA1 TRP 238 HB2 0.02 -0.12 0.02 -0.04 3.23 3.11 2v4aA1 TRP 238 HB3 0.02 0.07 -0.05 -0.04 3.23 3.23 2v4aA1 TRP 238 HD1 -0.09 -0.02 -0.31 -0.04 7.22 6.76 2v4aA1 TRP 238 HE1 -0.56 -0.03 -0.12 -0.04 10.20 9.45 2v4aA1 TRP 238 HE3 0.00 0.04 -0.13 -0.04 7.59 7.46 2v4aA1 TRP 238 HZ2 -0.30 -0.03 -0.07 -0.04 7.44 6.99 2v4aA1 TRP 238 HZ3 0.02 0.03 -0.19 -0.04 7.13 6.95 2v4aA1 TRP 238 HH2 -0.01 0.04 -0.08 -0.04 7.19 7.10 2v4aA1 SER 239 H 0.28 0.72 0.39 -0.55 8.46 9.31 2v4aA1 SER 239 HA 0.16 0.05 0.93 -0.75 4.49 4.88 2v4aA1 SER 239 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 2v4aA1 SER 239 HB3 0.27 -0.01 -0.21 -0.04 3.93 3.94 2v4aA1 ALA 240 H -0.01 0.31 0.25 -0.55 8.40 8.40 2v4aA1 ALA 240 HA 0.05 0.39 0.95 -0.75 4.34 4.98 2v4aA1 ALA 240 HB3 0.00 -0.01 -0.00 -0.04 1.41 1.36 2v4aA1 THR 241 H -0.06 0.66 0.33 -0.55 8.28 8.65 2v4aA1 THR 241 HA -0.35 0.25 1.09 -0.75 4.39 4.62 2v4aA1 THR 241 HB -0.39 -0.06 0.10 -0.04 4.32 3.92 2v4aA1 THR 241 HG23 -1.24 0.03 -0.10 -0.04 1.22 -0.14 2v4aA1 LYS 242 H -0.44 0.32 0.21 -0.55 8.42 7.96 2v4aA1 LYS 242 HA -0.13 0.19 0.87 -0.75 4.32 4.49 2v4aA1 LYS 242 HB2 -0.13 -0.07 -0.04 -0.04 1.87 1.59 2v4aA1 LYS 242 HB3 -0.23 0.04 0.11 -0.04 1.79 1.66 2v4aA1 LYS 242 HG2 -0.03 -0.03 -0.13 -0.04 1.46 1.23 2v4aA1 LYS 242 HG3 -0.13 0.01 -0.46 -0.04 1.46 0.83 2v4aA1 LYS 242 HD2 0.13 0.01 -0.07 -0.04 1.69 1.72 2v4aA1 LYS 242 HD3 0.05 0.06 0.01 -0.04 1.68 1.76 2v4aA1 LYS 242 HE2 -0.06 -0.08 -0.16 -0.04 2.99 2.65 2v4aA1 LYS 242 HE3 0.02 -0.08 -0.09 -0.04 2.99 2.80 2v4aA1 TRP 243 H 0.27 0.18 0.16 -0.55 7.97 8.04 2v4aA1 TRP 243 HA -0.12 0.35 1.11 -0.75 4.62 5.20 2v4aA1 TRP 243 HB2 0.12 -0.07 0.09 -0.04 3.23 3.33 2v4aA1 TRP 243 HB3 -0.07 0.01 -0.00 -0.04 3.23 3.13 2v4aA1 TRP 243 HD1 -0.12 0.06 -0.08 -0.04 7.22 7.04 2v4aA1 TRP 243 HE1 0.06 0.03 -0.10 -0.04 10.20 10.15 2v4aA1 TRP 243 HE3 0.28 -0.00 -0.12 -0.04 7.59 7.71 2v4aA1 TRP 243 HZ2 0.17 0.02 -0.09 -0.04 7.44 7.50 2v4aA1 TRP 243 HZ3 0.28 -0.03 -0.11 -0.04 7.13 7.24 2v4aA1 TRP 243 HH2 0.14 -0.01 -0.07 -0.04 7.19 7.20 2v4aA1 ILE 244 H 0.02 0.50 0.39 -0.55 8.25 8.61 2v4aA1 ILE 244 HA 0.01 0.15 0.95 -0.75 4.18 4.54 2v4aA1 ILE 244 HB -0.21 -0.04 0.09 -0.04 1.89 1.69 2v4aA1 ILE 244 HG12 -1.02 0.01 -0.23 -0.04 1.49 0.21 2v4aA1 ILE 244 HG13 -0.27 -0.12 -0.60 -0.04 1.21 0.19 2v4aA1 ILE 244 HG23 -0.24 0.04 -0.24 -0.04 0.93 0.46 2v4aA1 ILE 244 HD13 -0.33 0.02 -0.20 -0.04 0.88 0.32 2v4aA1 HIS 245 H 0.22 0.72 0.28 -0.55 8.41 9.08 2v4aA1 HIS 245 HA 0.04 0.03 0.93 -0.75 4.63 4.88 2v4aA1 HIS 245 HB2 0.06 0.19 0.14 -0.04 3.26 3.61 2v4aA1 HIS 245 HB3 0.05 0.15 -0.07 -0.04 3.20 3.30 2v4aA1 HIS 245 HD2 0.11 0.02 -0.07 -0.04 6.97 6.99 2v4aA1 HIS 245 HE1 0.02 -0.15 -0.09 -0.04 7.75 7.49 2v4aA1 VAL 246 H 0.13 0.50 0.20 -0.55 8.24 8.52 2v4aA1 VAL 246 HA 0.09 0.06 0.39 -0.75 4.13 3.91 2v4aA1 VAL 246 HB 0.07 -0.05 0.10 -0.04 2.12 2.20 2v4aA1 VAL 246 HG13 0.07 0.03 -0.01 -0.04 0.97 1.02 2v4aA1 VAL 246 HG23 0.09 0.01 0.05 -0.04 0.95 1.05 2v4aA1 ALA 247 H 0.13 0.48 -0.08 -0.55 8.40 8.39 2v4aA1 ALA 247 HA 0.07 0.13 0.79 -0.75 4.34 4.57 2v4aA1 ALA 247 HB3 0.05 -0.03 -0.12 -0.04 1.41 1.27 2v4aA1 PRO 248 HA 0.03 0.09 -0.02 -0.51 4.44 4.03 2v4aA1 PRO 248 HB2 0.01 -0.01 -0.03 -0.04 2.28 2.20 2v4aA1 PRO 248 HB3 0.01 0.00 -0.00 -0.04 2.02 1.99 2v4aA1 PRO 248 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 2v4aA1 PRO 248 HG3 0.02 0.01 0.01 -0.04 2.03 2.04 2v4aA1 PRO 248 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 2v4aA1 PRO 248 HD3 0.04 0.17 0.18 -0.04 3.65 3.99 2v4aA1 ILE 249 H -0.00 0.71 0.13 -0.55 8.25 8.54 2v4aA1 ILE 249 HA -0.08 0.05 0.06 -0.75 4.18 3.46 2v4aA1 ILE 249 HB -0.02 0.10 0.08 -0.04 1.89 2.01 2v4aA1 ILE 249 HG12 -0.30 0.25 -0.43 -0.04 1.49 0.96 2v4aA1 ILE 249 HG13 -0.08 0.03 -0.14 -0.04 1.21 0.99 2v4aA1 ILE 249 HG23 -0.08 -0.04 0.02 -0.04 0.93 0.79 2v4aA1 ILE 249 HD13 -0.01 0.02 -0.28 -0.04 0.88 0.58