============================================================================= 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 18 1.000 -118.677 19.200 -47.216 -99.200 -91.000 PHE 60 1.000 -91.155 20.353 -23.401 -99.200 -91.000 HIS 63 0.900 -98.338 18.542 -24.421 -99.200 -91.000 TYR 80 0.840 -114.722 5.011 -26.395 -99.200 -91.000 PHE 85 1.000 -116.677 -7.049 -19.314 -99.200 -91.000 HIS 89 0.900 -102.210 -2.033 -20.709 -99.200 -91.000 PHE 102 1.000 -76.183 5.144 -25.645 -99.200 -91.000 TYR 112 0.840 -86.492 12.834 -37.262 -99.200 -91.000 HIS 129 0.900 -98.593 0.455 -38.264 -99.200 -91.000 HIS 165 0.900 -105.321 16.641 -24.168 -99.200 -91.000 TRP 168 1.040 -107.775 10.456 -27.590 -99.200 -91.000 TRP6 168 1.020 -107.567 10.873 -25.271 -99.200 -91.000 PHE 176 1.000 -120.837 26.446 -40.824 -99.200 -91.000 TYR 178 0.840 -124.808 31.301 -42.633 -99.200 -91.000 TRP 181 1.040 -122.943 37.666 -53.416 -99.200 -91.000 TRP6 181 1.020 -121.421 39.405 -53.905 -99.200 -91.000 HIS 186 0.900 -128.398 35.148 -40.550 -99.200 -91.000 TYR 189 0.840 -120.731 42.759 -44.598 -99.200 -91.000 TRP 190 1.040 -116.765 49.338 -37.402 -99.200 -91.000 TRP6 190 1.020 -114.645 50.060 -38.129 -99.200 -91.000 TYR 191 0.840 -120.745 51.990 -43.370 -99.200 -91.000 TRP 199 1.040 -116.622 44.504 -43.556 -99.200 -91.000 TRP6 199 1.020 -115.195 43.012 -42.401 -99.200 -91.000 TYR 207 0.840 -118.443 27.815 -56.335 -99.200 -91.000 PHE 217 1.000 -134.154 41.667 -45.136 -99.200 -91.000 TYR 219 0.840 -140.967 39.520 -45.814 -99.200 -91.000 PHE 226 1.000 -125.952 26.028 -44.001 -99.200 -91.000 TYR 227 0.840 -121.016 28.734 -50.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3vD1 GLU 3 HA 0.00 -0.02 0.21 -0.75 4.29 3.72 3h3vD1 GLU 3 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.11 3h3vD1 GLU 3 HB3 -0.00 -0.12 0.12 -0.04 1.99 1.95 3h3vD1 GLU 3 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.13 3h3vD1 GLU 3 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.28 3h3vD1 GLU 4 H -0.00 0.02 0.06 -0.55 8.60 8.13 3h3vD1 GLU 4 HA 0.00 0.29 1.20 -0.75 4.29 5.03 3h3vD1 GLU 4 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.09 3h3vD1 GLU 4 HB3 0.00 0.00 -0.06 -0.04 1.99 1.89 3h3vD1 GLU 4 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 3h3vD1 GLU 4 HG3 0.00 -0.02 -0.23 -0.04 2.34 2.05 3h3vD1 GLY 5 H 0.00 0.03 0.01 -0.55 8.43 7.93 3h3vD1 GLY 5 HA2 0.01 0.22 0.90 -0.51 4.01 4.63 3h3vD1 GLY 5 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 3h3vD1 PRO 6 HA 0.03 0.19 0.43 -0.51 4.44 4.58 3h3vD1 PRO 6 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.22 3h3vD1 PRO 6 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 3h3vD1 PRO 6 HG2 0.01 -0.00 0.14 -0.04 2.03 2.13 3h3vD1 PRO 6 HG3 0.01 0.01 0.10 -0.04 2.03 2.10 3h3vD1 PRO 6 HD2 0.01 0.01 0.22 -0.04 3.68 3.87 3h3vD1 PRO 6 HD3 0.01 0.13 0.23 -0.04 3.65 3.99 3h3vD1 GLN 7 H 0.03 0.44 0.46 -0.55 8.47 8.85 3h3vD1 GLN 7 HA 0.00 0.12 1.25 -0.75 4.36 4.98 3h3vD1 GLN 7 HB2 0.01 -0.05 0.16 -0.04 2.15 2.23 3h3vD1 GLN 7 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 3h3vD1 GLN 7 HG2 0.00 -0.10 -0.05 -0.04 2.40 2.21 3h3vD1 GLN 7 HG3 0.01 0.45 -0.20 -0.04 2.39 2.60 3h3vD1 GLN 7 HE21 0.00 -0.02 -0.17 -0.04 6.97 6.75 3h3vD1 GLN 7 HE22 0.01 0.07 -0.25 -0.04 7.69 7.48 3h3vD1 VAL 8 H -0.01 0.11 0.21 -0.55 8.24 8.00 3h3vD1 VAL 8 HA 0.05 0.14 0.67 -0.75 4.13 4.24 3h3vD1 VAL 8 HB -0.07 -0.03 -0.01 -0.04 2.12 1.97 3h3vD1 VAL 8 HG13 -0.28 -0.05 -0.05 -0.04 0.97 0.55 3h3vD1 VAL 8 HG23 -0.09 0.02 0.07 -0.04 0.95 0.91 3h3vD1 LYS 9 H 0.08 0.01 -0.04 -0.55 8.42 7.91 3h3vD1 LYS 9 HA 0.04 0.07 0.46 -0.75 4.32 4.14 3h3vD1 LYS 9 HB2 0.07 0.09 -0.11 -0.04 1.87 1.87 3h3vD1 LYS 9 HB3 0.09 -0.04 0.17 -0.04 1.79 1.97 3h3vD1 LYS 9 HG2 0.05 -0.04 0.12 -0.04 1.46 1.55 3h3vD1 LYS 9 HG3 0.04 0.31 0.26 -0.04 1.46 2.02 3h3vD1 LYS 9 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.64 3h3vD1 LYS 9 HD3 0.06 -0.05 0.01 -0.04 1.68 1.67 3h3vD1 LYS 9 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 3h3vD1 LYS 9 HE3 0.03 0.06 0.02 -0.04 2.99 3.05 3h3vD1 ILE 10 H 0.04 0.11 0.12 -0.55 8.25 7.97 3h3vD1 ILE 10 HA 0.19 -0.05 0.47 -0.75 4.18 4.03 3h3vD1 ILE 10 HB 0.05 0.02 0.11 -0.04 1.89 2.02 3h3vD1 ILE 10 HG12 -0.01 0.00 0.07 -0.04 1.49 1.51 3h3vD1 ILE 10 HG13 -0.01 -0.08 0.13 -0.04 1.21 1.22 3h3vD1 ILE 10 HG23 0.09 0.11 -0.06 -0.04 0.93 1.02 3h3vD1 ILE 10 HD13 -0.00 0.01 0.03 -0.04 0.88 0.88 3h3vD1 ARG 11 H 0.14 0.50 0.29 -0.55 8.46 8.84 3h3vD1 ARG 11 HA 0.11 0.18 0.77 -0.75 4.34 4.65 3h3vD1 ARG 11 HB2 0.06 -0.04 -0.07 -0.04 1.90 1.82 3h3vD1 ARG 11 HB3 0.06 -0.29 0.13 -0.04 1.80 1.66 3h3vD1 ARG 11 HG2 0.18 0.01 0.05 -0.04 1.67 1.87 3h3vD1 ARG 11 HG3 0.17 0.08 -0.01 -0.04 1.67 1.87 3h3vD1 ARG 11 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 3h3vD1 ARG 11 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 3h3vD1 GLU 12 H 0.06 0.08 0.05 -0.55 8.60 8.25 3h3vD1 GLU 12 HA 0.05 0.16 0.52 -0.75 4.29 4.27 3h3vD1 GLU 12 HB2 0.04 -0.05 0.19 -0.04 2.09 2.22 3h3vD1 GLU 12 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 3h3vD1 GLU 12 HG2 0.05 0.07 -0.03 -0.04 2.34 2.39 3h3vD1 GLU 12 HG3 0.07 -0.04 0.01 -0.04 2.34 2.35 3h3vD1 ALA 13 H 0.06 0.46 0.16 -0.55 8.40 8.52 3h3vD1 ALA 13 HA 0.06 -0.09 0.52 -0.75 4.34 4.09 3h3vD1 ALA 13 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 3h3vD1 SER 14 H 0.04 0.14 0.07 -0.55 8.46 8.17 3h3vD1 SER 14 HA 0.03 0.25 0.86 -0.75 4.49 4.88 3h3vD1 SER 14 HB2 0.02 -0.01 0.19 -0.04 3.95 4.11 3h3vD1 SER 14 HB3 0.03 0.09 -0.01 -0.04 3.93 3.99 3h3vD1 LYS 15 H 0.02 0.08 0.18 -0.55 8.42 8.15 3h3vD1 LYS 15 HA 0.02 0.18 0.72 -0.75 4.32 4.49 3h3vD1 LYS 15 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 3h3vD1 LYS 15 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 3h3vD1 LYS 15 HG2 0.01 0.01 -0.17 -0.04 1.46 1.28 3h3vD1 LYS 15 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 3h3vD1 LYS 15 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 3h3vD1 LYS 15 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3h3vD1 LYS 15 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3h3vD1 LYS 15 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3h3vD1 ASP 16 H 0.02 0.01 0.05 -0.55 8.40 7.93 3h3vD1 ASP 16 HA 0.03 0.19 0.84 -0.75 4.63 4.93 3h3vD1 ASP 16 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 3h3vD1 ASP 16 HB3 0.02 0.08 0.15 -0.04 2.70 2.91 3h3vD1 ASN 17 H 0.04 0.31 -0.21 -0.55 8.53 8.13 3h3vD1 ASN 17 HA 0.05 0.34 0.42 -0.75 4.76 4.81 3h3vD1 ASN 17 HB2 0.03 -0.12 -0.03 -0.04 2.88 2.73 3h3vD1 ASN 17 HB3 0.03 -0.08 0.03 -0.04 2.79 2.74 3h3vD1 ASN 17 HD21 0.02 0.07 -0.09 -0.04 7.03 6.99 3h3vD1 ASN 17 HD22 0.02 -0.10 -0.11 -0.04 7.74 7.50 3h3vD1 VAL 18 H 0.08 0.14 -0.06 -0.55 8.24 7.85 3h3vD1 VAL 18 HA 0.11 0.15 0.71 -0.75 4.13 4.34 3h3vD1 VAL 18 HB 0.27 -0.03 0.03 -0.04 2.12 2.35 3h3vD1 VAL 18 HG13 0.16 0.00 -0.01 -0.04 0.97 1.09 3h3vD1 VAL 18 HG23 0.08 0.06 -0.44 -0.04 0.95 0.61 3h3vD1 ASP 19 H 0.06 0.12 -0.10 -0.55 8.40 7.93 3h3vD1 ASP 19 HA -0.05 0.15 0.57 -0.75 4.63 4.54 3h3vD1 ASP 19 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 3h3vD1 ASP 19 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.62 3h3vD1 PHE 20 H -0.33 0.65 0.50 -0.55 8.34 8.61 3h3vD1 PHE 20 HA 0.01 0.00 0.70 -0.75 4.62 4.58 3h3vD1 PHE 20 HB2 0.01 -0.15 -0.06 -0.04 3.15 2.91 3h3vD1 PHE 20 HB3 0.02 0.14 -0.17 -0.04 3.06 3.01 3h3vD1 PHE 20 HD2 0.01 0.21 -0.29 -0.04 7.28 7.17 3h3vD1 PHE 20 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 3h3vD1 PHE 20 HZ 0.04 0.03 -0.04 -0.04 7.32 7.30 3h3vD1 ILE 21 H 0.22 0.38 -0.02 -0.55 8.25 8.29 3h3vD1 ILE 21 HA -0.09 0.18 1.06 -0.75 4.18 4.58 3h3vD1 ILE 21 HB 0.03 0.09 0.11 -0.04 1.89 2.08 3h3vD1 ILE 21 HG12 -0.04 -0.02 -0.18 -0.04 1.49 1.21 3h3vD1 ILE 21 HG13 -0.00 -0.08 -0.27 -0.04 1.21 0.82 3h3vD1 ILE 21 HG23 -0.30 0.00 -0.26 -0.04 0.93 0.34 3h3vD1 ILE 21 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.70 3h3vD1 LEU 22 H 0.08 0.46 0.21 -0.55 8.37 8.58 3h3vD1 LEU 22 HA 0.15 0.22 0.75 -0.75 4.35 4.73 3h3vD1 LEU 22 HB2 0.64 -0.03 -0.02 -0.04 1.64 2.18 3h3vD1 LEU 22 HB3 0.27 0.02 0.17 -0.04 1.64 2.06 3h3vD1 LEU 22 HG 0.12 0.07 -0.20 -0.04 1.64 1.59 3h3vD1 LEU 22 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 3h3vD1 LEU 22 HD23 0.15 -0.02 -0.38 -0.04 0.89 0.60 3h3vD1 SER 23 H 0.06 0.96 0.32 -0.55 8.46 9.26 3h3vD1 SER 23 HA 0.05 -0.07 1.06 -0.75 4.49 4.77 3h3vD1 SER 23 HB2 -0.04 -0.08 0.10 -0.04 3.95 3.88 3h3vD1 SER 23 HB3 -0.07 0.00 -0.14 -0.04 3.93 3.68 3h3vD1 ASN 24 H 0.01 0.01 0.24 -0.55 8.53 8.25 3h3vD1 ASN 24 HA 0.02 0.05 0.37 -0.75 4.76 4.44 3h3vD1 ASN 24 HB2 0.01 -0.01 -0.20 -0.04 2.88 2.63 3h3vD1 ASN 24 HB3 0.03 0.11 0.39 -0.04 2.79 3.28 3h3vD1 ASN 24 HD21 0.01 0.02 0.00 -0.04 7.03 7.02 3h3vD1 ASN 24 HD22 0.01 -0.05 0.04 -0.04 7.74 7.69 3h3vD1 VAL 25 H 0.17 0.06 0.11 -0.55 8.24 8.03 3h3vD1 VAL 25 HA 0.06 0.22 0.71 -0.75 4.13 4.36 3h3vD1 VAL 25 HB 0.02 -0.06 0.04 -0.04 2.12 2.09 3h3vD1 VAL 25 HG13 0.07 0.03 -0.38 -0.04 0.97 0.65 3h3vD1 VAL 25 HG23 0.13 -0.02 -0.36 -0.04 0.95 0.66 3h3vD1 ASP 26 H 0.03 0.15 0.14 -0.55 8.40 8.17 3h3vD1 ASP 26 HA 0.11 0.29 0.90 -0.75 4.63 5.18 3h3vD1 ASP 26 HB2 0.01 -0.18 0.09 -0.04 2.71 2.59 3h3vD1 ASP 26 HB3 0.04 0.05 0.11 -0.04 2.70 2.86 3h3vD1 LEU 27 H 0.15 0.27 0.18 -0.55 8.37 8.42 3h3vD1 LEU 27 HA -0.39 0.08 0.27 -0.75 4.35 3.55 3h3vD1 LEU 27 HB2 0.11 0.07 0.13 -0.04 1.64 1.90 3h3vD1 LEU 27 HB3 0.06 -0.05 0.14 -0.04 1.64 1.75 3h3vD1 LEU 27 HG 0.05 -0.01 -0.30 -0.04 1.64 1.33 3h3vD1 LEU 27 HD13 0.25 -0.00 -0.04 -0.04 0.93 1.10 3h3vD1 LEU 27 HD23 0.15 0.02 -0.03 -0.04 0.89 0.99 3h3vD1 ALA 28 H -0.00 0.10 -0.24 -0.55 8.40 7.72 3h3vD1 ALA 28 HA -0.03 0.06 0.33 -0.75 4.34 3.95 3h3vD1 ALA 28 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3h3vD1 MET 29 H -0.04 0.10 -0.09 -0.55 8.47 7.89 3h3vD1 MET 29 HA -0.04 0.01 0.37 -0.75 4.52 4.11 3h3vD1 MET 29 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.22 3h3vD1 MET 29 HB3 -0.04 -0.03 0.16 -0.04 2.03 2.08 3h3vD1 MET 29 HG2 -0.02 0.02 -0.21 -0.04 2.63 2.38 3h3vD1 MET 29 HG3 -0.02 -0.01 0.03 -0.04 2.56 2.53 3h3vD1 MET 29 HE3 -0.00 0.02 0.01 -0.04 2.10 2.08 3h3vD1 ALA 30 H -0.22 0.44 -0.32 -0.55 8.40 7.76 3h3vD1 ALA 30 HA -0.12 0.01 0.35 -0.75 4.34 3.83 3h3vD1 ALA 30 HB3 -0.64 0.01 0.02 -0.04 1.41 0.76 3h3vD1 ASN 31 H -0.11 0.61 0.02 -0.55 8.53 8.50 3h3vD1 ASN 31 HA -0.31 -0.01 0.38 -0.75 4.76 4.06 3h3vD1 ASN 31 HB2 -0.21 -0.02 0.04 -0.04 2.88 2.65 3h3vD1 ASN 31 HB3 -0.11 0.07 0.11 -0.04 2.79 2.83 3h3vD1 ASN 31 HD21 -0.10 -0.01 -0.10 -0.04 7.03 6.78 3h3vD1 ASN 31 HD22 -0.09 0.02 -0.14 -0.04 7.74 7.50 3h3vD1 SER 32 H -0.07 1.13 0.13 -0.55 8.46 9.11 3h3vD1 SER 32 HA -0.04 -0.04 0.30 -0.75 4.49 3.95 3h3vD1 SER 32 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 3h3vD1 SER 32 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.83 3h3vD1 LEU 33 H -0.02 0.53 -0.31 -0.55 8.37 8.02 3h3vD1 LEU 33 HA 0.00 -0.06 0.30 -0.75 4.35 3.84 3h3vD1 LEU 33 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 3h3vD1 LEU 33 HB3 0.03 0.27 0.20 -0.04 1.64 2.09 3h3vD1 LEU 33 HG 0.08 0.03 -0.28 -0.04 1.64 1.42 3h3vD1 LEU 33 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 3h3vD1 LEU 33 HD23 0.09 -0.00 0.01 -0.04 0.89 0.95 3h3vD1 ARG 34 H -0.01 0.56 0.03 -0.55 8.46 8.49 3h3vD1 ARG 34 HA 0.03 -0.05 0.33 -0.75 4.34 3.89 3h3vD1 ARG 34 HB2 -0.14 -0.02 0.08 -0.04 1.90 1.77 3h3vD1 ARG 34 HB3 -0.20 0.12 0.31 -0.04 1.80 1.99 3h3vD1 ARG 34 HG2 -0.14 0.02 -0.35 -0.04 1.67 1.16 3h3vD1 ARG 34 HG3 -0.10 -0.05 -0.12 -0.04 1.67 1.36 3h3vD1 ARG 34 HD2 -0.86 -0.01 -0.09 -0.04 3.22 2.22 3h3vD1 ARG 34 HD3 -0.51 -0.04 -0.05 -0.04 3.22 2.58 3h3vD1 ARG 35 H -0.07 0.58 -0.15 -0.55 8.46 8.27 3h3vD1 ARG 35 HA -0.04 -0.04 0.39 -0.75 4.34 3.90 3h3vD1 ARG 35 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 3h3vD1 ARG 35 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.69 3h3vD1 ARG 35 HG2 -0.09 -0.08 -0.02 -0.04 1.67 1.43 3h3vD1 ARG 35 HG3 -0.07 0.39 -0.10 -0.04 1.67 1.85 3h3vD1 ARG 35 HD2 -0.06 -0.06 -0.13 -0.04 3.22 2.93 3h3vD1 ARG 35 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.11 3h3vD1 VAL 36 H -0.01 0.54 0.05 -0.55 8.24 8.27 3h3vD1 VAL 36 HA 0.00 -0.13 0.35 -0.75 4.13 3.60 3h3vD1 VAL 36 HB 0.01 0.15 0.15 -0.04 2.12 2.38 3h3vD1 VAL 36 HG13 0.01 -0.04 -0.11 -0.04 0.97 0.79 3h3vD1 VAL 36 HG23 -0.01 0.15 0.09 -0.04 0.95 1.14 3h3vD1 MET 37 H 0.02 0.58 -0.26 -0.55 8.47 8.25 3h3vD1 MET 37 HA 0.03 -0.06 0.32 -0.75 4.52 4.05 3h3vD1 MET 37 HB2 0.04 0.14 0.12 -0.04 2.15 2.40 3h3vD1 MET 37 HB3 0.05 0.07 0.07 -0.04 2.03 2.18 3h3vD1 MET 37 HG2 0.05 -0.15 -0.01 -0.04 2.63 2.47 3h3vD1 MET 37 HG3 0.04 0.10 -0.12 -0.04 2.56 2.55 3h3vD1 MET 37 HE3 0.11 0.01 -0.05 -0.04 2.10 2.12 3h3vD1 ILE 38 H 0.02 0.45 -0.06 -0.55 8.25 8.10 3h3vD1 ILE 38 HA 0.03 -0.11 0.43 -0.75 4.18 3.78 3h3vD1 ILE 38 HB 0.01 0.01 0.23 -0.04 1.89 2.09 3h3vD1 ILE 38 HG12 0.01 -0.13 0.04 -0.04 1.49 1.37 3h3vD1 ILE 38 HG13 0.00 0.48 0.33 -0.04 1.21 1.98 3h3vD1 ILE 38 HG23 0.02 -0.04 -0.08 -0.04 0.93 0.79 3h3vD1 ILE 38 HD13 -0.03 -0.06 -0.06 -0.04 0.88 0.69 3h3vD1 ALA 39 H 0.02 0.42 0.02 -0.55 8.40 8.31 3h3vD1 ALA 39 HA 0.05 0.16 1.06 -0.75 4.34 4.87 3h3vD1 ALA 39 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 3h3vD1 GLU 40 H 0.02 0.54 0.13 -0.55 8.60 8.75 3h3vD1 GLU 40 HA 0.02 0.14 1.00 -0.75 4.29 4.70 3h3vD1 GLU 40 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 3h3vD1 GLU 40 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 3h3vD1 GLU 40 HG2 0.01 -0.01 -0.23 -0.04 2.34 2.07 3h3vD1 GLU 40 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 3h3vD1 ILE 41 H 0.04 0.19 -0.29 -0.55 8.25 7.64 3h3vD1 ILE 41 HA 0.02 0.14 0.76 -0.75 4.18 4.35 3h3vD1 ILE 41 HB 0.04 0.08 0.10 -0.04 1.89 2.07 3h3vD1 ILE 41 HG12 0.02 -0.02 -0.25 -0.04 1.49 1.20 3h3vD1 ILE 41 HG13 0.03 0.14 -0.11 -0.04 1.21 1.23 3h3vD1 ILE 41 HG23 0.03 0.03 -0.18 -0.04 0.93 0.76 3h3vD1 ILE 41 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 3h3vD1 PRO 42 HA -0.06 0.04 0.28 -0.51 4.44 4.19 3h3vD1 PRO 42 HB2 -0.04 -0.02 -0.02 -0.04 2.28 2.16 3h3vD1 PRO 42 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.85 3h3vD1 PRO 42 HG2 0.02 -0.01 0.06 -0.04 2.03 2.07 3h3vD1 PRO 42 HG3 0.06 0.00 0.04 -0.04 2.03 2.09 3h3vD1 PRO 42 HD2 0.01 0.03 0.19 -0.04 3.68 3.88 3h3vD1 PRO 42 HD3 0.03 0.38 0.39 -0.04 3.65 4.40 3h3vD1 THR 43 H -0.05 0.17 0.08 -0.55 8.28 7.93 3h3vD1 THR 43 HA 0.05 0.09 0.70 -0.75 4.39 4.48 3h3vD1 THR 43 HB 0.40 0.02 0.09 -0.04 4.32 4.80 3h3vD1 THR 43 HG23 0.10 0.03 0.16 -0.04 1.22 1.47 3h3vD1 LEU 44 H 0.23 0.38 0.17 -0.55 8.37 8.60 3h3vD1 LEU 44 HA 0.29 0.51 0.61 -0.75 4.35 5.00 3h3vD1 LEU 44 HB2 0.05 0.15 0.08 -0.04 1.64 1.88 3h3vD1 LEU 44 HB3 0.06 -0.05 -0.15 -0.04 1.64 1.46 3h3vD1 LEU 44 HG 0.10 -0.03 0.14 -0.04 1.64 1.81 3h3vD1 LEU 44 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.79 3h3vD1 LEU 44 HD23 0.02 -0.01 -0.26 -0.04 0.89 0.60 3h3vD1 ALA 45 H 0.22 0.29 0.41 -0.55 8.40 8.77 3h3vD1 ALA 45 HA -0.05 0.08 0.42 -0.75 4.34 4.03 3h3vD1 ALA 45 HB3 -0.38 0.10 0.02 -0.04 1.41 1.11 3h3vD1 ILE 46 H -0.11 0.34 0.14 -0.55 8.25 8.07 3h3vD1 ILE 46 HA 0.00 0.13 0.49 -0.75 4.18 4.05 3h3vD1 ILE 46 HB -0.07 0.03 -0.14 -0.04 1.89 1.67 3h3vD1 ILE 46 HG12 -0.02 -0.08 -0.12 -0.04 1.49 1.22 3h3vD1 ILE 46 HG13 -0.06 0.16 0.02 -0.04 1.21 1.30 3h3vD1 ILE 46 HG23 -0.00 -0.11 -0.04 -0.04 0.93 0.74 3h3vD1 ILE 46 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 3h3vD1 ASP 47 H 0.06 0.63 0.47 -0.55 8.40 9.02 3h3vD1 ASP 47 HA 0.03 0.16 0.78 -0.75 4.63 4.84 3h3vD1 ASP 47 HB2 0.28 0.07 -0.13 -0.04 2.71 2.89 3h3vD1 ASP 47 HB3 0.18 -0.02 -0.04 -0.04 2.70 2.77 3h3vD1 SER 48 H 0.04 0.13 0.26 -0.55 8.46 8.35 3h3vD1 SER 48 HA 0.04 0.14 0.69 -0.75 4.49 4.60 3h3vD1 SER 48 HB2 0.05 0.12 -0.07 -0.04 3.95 4.00 3h3vD1 SER 48 HB3 0.07 -0.04 0.01 -0.04 3.93 3.93 3h3vD1 VAL 49 H 0.02 0.19 0.01 -0.55 8.24 7.92 3h3vD1 VAL 49 HA 0.02 0.36 1.10 -0.75 4.13 4.86 3h3vD1 VAL 49 HB 0.02 -0.05 0.11 -0.04 2.12 2.16 3h3vD1 VAL 49 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.71 3h3vD1 VAL 49 HG23 0.01 0.01 -0.31 -0.04 0.95 0.63 3h3vD1 GLU 50 H 0.02 0.54 0.09 -0.55 8.60 8.71 3h3vD1 GLU 50 HA 0.01 0.05 0.53 -0.75 4.29 4.13 3h3vD1 GLU 50 HB2 0.02 0.04 0.12 -0.04 2.09 2.22 3h3vD1 GLU 50 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 3h3vD1 GLU 50 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 3h3vD1 GLU 50 HG3 0.02 -0.06 -0.11 -0.04 2.34 2.14 3h3vD1 VAL 51 H 0.01 0.26 0.19 -0.55 8.24 8.14 3h3vD1 VAL 51 HA -0.00 0.10 0.56 -0.75 4.13 4.02 3h3vD1 VAL 51 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 3h3vD1 VAL 51 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3h3vD1 VAL 51 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 3h3vD1 GLU 52 H -0.01 0.65 0.44 -0.55 8.60 9.13 3h3vD1 GLU 52 HA -0.01 0.07 0.63 -0.75 4.29 4.23 3h3vD1 GLU 52 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 3h3vD1 GLU 52 HB3 -0.02 -0.00 0.28 -0.04 1.99 2.21 3h3vD1 GLU 52 HG2 -0.02 -0.03 -0.27 -0.04 2.34 1.98 3h3vD1 GLU 52 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3h3vD1 THR 53 H -0.03 0.28 0.33 -0.55 8.28 8.32 3h3vD1 THR 53 HA -0.03 0.26 0.84 -0.75 4.39 4.71 3h3vD1 THR 53 HB -0.07 -0.09 -0.10 -0.04 4.32 4.03 3h3vD1 THR 53 HG23 -0.06 0.01 -0.06 -0.04 1.22 1.07 3h3vD1 ASN 54 H -0.03 0.31 0.10 -0.55 8.53 8.36 3h3vD1 ASN 54 HA -0.04 0.17 0.73 -0.75 4.76 4.86 3h3vD1 ASN 54 HB2 -0.02 0.05 0.01 -0.04 2.88 2.89 3h3vD1 ASN 54 HB3 -0.01 -0.01 -0.12 -0.04 2.79 2.61 3h3vD1 ASN 54 HD21 0.02 0.27 -0.06 -0.04 7.03 7.22 3h3vD1 ASN 54 HD22 0.01 -0.10 -0.06 -0.04 7.74 7.55 3h3vD1 THR 55 H -0.04 0.34 0.32 -0.55 8.28 8.34 3h3vD1 THR 55 HA -0.02 0.25 1.00 -0.75 4.39 4.87 3h3vD1 THR 55 HB -0.03 -0.15 0.09 -0.04 4.32 4.19 3h3vD1 THR 55 HG23 -0.01 0.02 0.11 -0.04 1.22 1.30 3h3vD1 THR 56 H -0.02 -0.05 0.13 -0.55 8.28 7.79 3h3vD1 THR 56 HA -0.01 0.02 0.37 -0.75 4.39 4.02 3h3vD1 THR 56 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 3h3vD1 THR 56 HG23 -0.04 0.01 0.11 -0.04 1.22 1.26 3h3vD1 VAL 57 H 0.00 0.16 0.20 -0.55 8.24 8.05 3h3vD1 VAL 57 HA 0.02 0.20 0.56 -0.75 4.13 4.15 3h3vD1 VAL 57 HB 0.03 -0.00 0.07 -0.04 2.12 2.17 3h3vD1 VAL 57 HG13 0.03 0.01 0.11 -0.04 0.97 1.07 3h3vD1 VAL 57 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 3h3vD1 LEU 58 H 0.02 -0.06 -0.53 -0.55 8.37 7.25 3h3vD1 LEU 58 HA 0.24 0.14 0.70 -0.75 4.35 4.67 3h3vD1 LEU 58 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.50 3h3vD1 LEU 58 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.55 3h3vD1 LEU 58 HG -0.20 0.04 -0.02 -0.04 1.64 1.42 3h3vD1 LEU 58 HD13 -0.50 0.03 -0.01 -0.04 0.93 0.40 3h3vD1 LEU 58 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 3h3vD1 ALA 59 H 0.30 0.11 0.11 -0.55 8.40 8.37 3h3vD1 ALA 59 HA 0.06 0.22 0.52 -0.75 4.34 4.39 3h3vD1 ALA 59 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3h3vD1 ASP 60 H 0.04 0.22 0.11 -0.55 8.40 8.21 3h3vD1 ASP 60 HA 0.03 0.09 0.27 -0.75 4.63 4.27 3h3vD1 ASP 60 HB2 0.03 -0.11 0.17 -0.04 2.71 2.75 3h3vD1 ASP 60 HB3 0.02 0.09 0.02 -0.04 2.70 2.79 3h3vD1 GLU 61 H 0.04 0.15 -0.04 -0.55 8.60 8.21 3h3vD1 GLU 61 HA 0.06 0.08 0.29 -0.75 4.29 3.97 3h3vD1 GLU 61 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 3h3vD1 GLU 61 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 3h3vD1 GLU 61 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.16 3h3vD1 GLU 61 HG3 -0.01 0.07 -0.07 -0.04 2.34 2.29 3h3vD1 PHE 62 H 0.20 0.10 -0.59 -0.55 8.34 7.50 3h3vD1 PHE 62 HA 0.05 0.05 0.36 -0.75 4.62 4.33 3h3vD1 PHE 62 HB2 0.01 -0.12 0.13 -0.04 3.15 3.13 3h3vD1 PHE 62 HB3 0.01 0.05 0.14 -0.04 3.06 3.21 3h3vD1 PHE 62 HD2 0.04 -0.09 0.12 -0.04 7.28 7.31 3h3vD1 PHE 62 HE2 0.03 0.03 0.01 -0.04 7.38 7.41 3h3vD1 PHE 62 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 3h3vD1 ILE 63 H 0.11 0.45 -0.05 -0.55 8.25 8.20 3h3vD1 ILE 63 HA -0.14 0.03 0.32 -0.75 4.18 3.64 3h3vD1 ILE 63 HB -0.00 0.13 -0.01 -0.04 1.89 1.97 3h3vD1 ILE 63 HG12 -0.14 0.01 -0.08 -0.04 1.49 1.23 3h3vD1 ILE 63 HG13 -0.05 -0.02 -0.12 -0.04 1.21 0.98 3h3vD1 ILE 63 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 3h3vD1 ILE 63 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 3h3vD1 ALA 64 H 0.07 0.59 -0.27 -0.55 8.40 8.23 3h3vD1 ALA 64 HA 0.02 -0.01 0.26 -0.75 4.34 3.85 3h3vD1 ALA 64 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 3h3vD1 HIS 65 H 0.19 0.68 -0.28 -0.55 8.41 8.45 3h3vD1 HIS 65 HA 0.03 0.00 0.40 -0.75 4.63 4.30 3h3vD1 HIS 65 HB2 0.09 -0.04 0.12 -0.04 3.26 3.39 3h3vD1 HIS 65 HB3 0.14 0.22 0.30 -0.04 3.20 3.82 3h3vD1 HIS 65 HD2 0.07 0.00 0.02 -0.04 6.97 7.01 3h3vD1 HIS 65 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 3h3vD1 ARG 66 H -0.01 0.44 0.06 -0.55 8.46 8.39 3h3vD1 ARG 66 HA -0.33 -0.02 0.34 -0.75 4.34 3.58 3h3vD1 ARG 66 HB2 -0.14 0.03 0.05 -0.04 1.90 1.80 3h3vD1 ARG 66 HB3 -0.18 -0.00 0.07 -0.04 1.80 1.65 3h3vD1 ARG 66 HG2 -0.10 0.00 0.15 -0.04 1.67 1.69 3h3vD1 ARG 66 HG3 -0.15 -0.07 0.16 -0.04 1.67 1.57 3h3vD1 ARG 66 HD2 -0.78 -0.12 -0.11 -0.04 3.22 2.16 3h3vD1 ARG 66 HD3 -0.32 0.08 0.01 -0.04 3.22 2.95 3h3vD1 LEU 67 H -0.08 0.58 -0.30 -0.55 8.37 8.03 3h3vD1 LEU 67 HA -0.08 -0.04 0.25 -0.75 4.35 3.73 3h3vD1 LEU 67 HB2 -0.03 0.24 0.02 -0.04 1.64 1.82 3h3vD1 LEU 67 HB3 -0.04 -0.07 -0.10 -0.04 1.64 1.39 3h3vD1 LEU 67 HG -0.05 0.21 -0.05 -0.04 1.64 1.71 3h3vD1 LEU 67 HD13 -0.02 -0.05 -0.15 -0.04 0.93 0.67 3h3vD1 LEU 67 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 3h3vD1 GLY 68 H -0.09 0.46 -0.25 -0.55 8.43 8.01 3h3vD1 GLY 68 HA2 -0.17 -0.08 0.47 -0.51 4.01 3.73 3h3vD1 GLY 68 HA3 -0.17 0.00 0.34 -0.51 4.01 3.67 3h3vD1 LEU 69 H -0.22 0.37 -0.05 -0.55 8.37 7.92 3h3vD1 LEU 69 HA -0.21 0.07 0.45 -0.75 4.35 3.90 3h3vD1 LEU 69 HB2 -0.22 0.10 0.13 -0.04 1.64 1.60 3h3vD1 LEU 69 HB3 -0.15 -0.07 0.03 -0.04 1.64 1.41 3h3vD1 LEU 69 HG -0.20 -0.03 -0.01 -0.04 1.64 1.35 3h3vD1 LEU 69 HD13 -0.41 -0.07 -0.07 -0.04 0.93 0.34 3h3vD1 LEU 69 HD23 -0.19 -0.04 -0.03 -0.04 0.89 0.60 3h3vD1 ILE 70 H -0.13 0.31 -0.29 -0.55 8.25 7.59 3h3vD1 ILE 70 HA -0.07 -0.07 0.36 -0.75 4.18 3.65 3h3vD1 ILE 70 HB -0.07 0.27 0.17 -0.04 1.89 2.22 3h3vD1 ILE 70 HG12 -0.06 -0.06 -0.05 -0.04 1.49 1.28 3h3vD1 ILE 70 HG13 -0.09 0.07 -0.15 -0.04 1.21 1.00 3h3vD1 ILE 70 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3h3vD1 ILE 70 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 3h3vD1 PRO 71 HA -0.05 0.10 0.41 -0.51 4.44 4.40 3h3vD1 PRO 71 HB2 -0.01 -0.10 -0.05 -0.04 2.28 2.08 3h3vD1 PRO 71 HB3 -0.02 0.05 0.15 -0.04 2.02 2.15 3h3vD1 PRO 71 HG2 -0.01 0.03 0.04 -0.04 2.03 2.04 3h3vD1 PRO 71 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 3h3vD1 PRO 71 HD2 -0.04 -0.10 0.22 -0.04 3.68 3.72 3h3vD1 PRO 71 HD3 -0.05 0.28 0.35 -0.04 3.65 4.19 3h3vD1 LEU 72 H -0.01 0.28 0.25 -0.55 8.37 8.34 3h3vD1 LEU 72 HA 0.01 0.16 0.81 -0.75 4.35 4.58 3h3vD1 LEU 72 HB2 0.01 0.08 -0.13 -0.04 1.64 1.56 3h3vD1 LEU 72 HB3 -0.00 -0.15 -0.10 -0.04 1.64 1.35 3h3vD1 LEU 72 HG -0.04 0.16 -0.06 -0.04 1.64 1.66 3h3vD1 LEU 72 HD13 -0.02 -0.05 -0.15 -0.04 0.93 0.67 3h3vD1 LEU 72 HD23 -0.02 0.07 -0.26 -0.04 0.89 0.65 3h3vD1 GLN 73 H 0.04 0.30 0.08 -0.55 8.47 8.34 3h3vD1 GLN 73 HA 0.04 0.12 0.46 -0.75 4.36 4.22 3h3vD1 GLN 73 HB2 0.09 0.13 0.11 -0.04 2.15 2.43 3h3vD1 GLN 73 HB3 0.08 -0.43 0.06 -0.04 2.02 1.70 3h3vD1 GLN 73 HG2 0.10 -0.02 -0.10 -0.04 2.40 2.33 3h3vD1 GLN 73 HG3 0.06 -0.06 -0.59 -0.04 2.39 1.76 3h3vD1 GLN 73 HE21 0.03 0.11 -0.04 -0.04 6.97 7.02 3h3vD1 GLN 73 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.63 3h3vD1 SER 74 H 0.03 0.42 0.20 -0.55 8.46 8.57 3h3vD1 SER 74 HA 0.02 0.03 0.71 -0.75 4.49 4.50 3h3vD1 SER 74 HB2 0.03 0.04 0.21 -0.04 3.95 4.19 3h3vD1 SER 74 HB3 0.03 -0.00 -0.04 -0.04 3.93 3.87 3h3vD1 MET 75 H 0.02 0.41 0.20 -0.55 8.47 8.55 3h3vD1 MET 75 HA 0.01 0.27 1.08 -0.75 4.52 5.13 3h3vD1 MET 75 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 3h3vD1 MET 75 HB3 0.02 -0.02 0.09 -0.04 2.03 2.07 3h3vD1 MET 75 HG2 0.01 -0.02 0.11 -0.04 2.63 2.69 3h3vD1 MET 75 HG3 0.01 0.04 0.20 -0.04 2.56 2.77 3h3vD1 MET 75 HE3 0.02 0.01 0.03 -0.04 2.10 2.12 3h3vD1 ASP 76 H 0.01 0.41 0.15 -0.55 8.40 8.42 3h3vD1 ASP 76 HA 0.00 0.17 0.79 -0.75 4.63 4.84 3h3vD1 ASP 76 HB2 0.00 0.11 -0.13 -0.04 2.71 2.66 3h3vD1 ASP 76 HB3 0.00 0.04 0.10 -0.04 2.70 2.81 3h3vD1 ILE 77 H -0.00 0.13 -0.55 -0.55 8.25 7.28 3h3vD1 ILE 77 HA -0.03 0.12 0.21 -0.75 4.18 3.72 3h3vD1 ILE 77 HB -0.01 0.05 -0.14 -0.04 1.89 1.75 3h3vD1 ILE 77 HG12 0.00 -0.18 -0.04 -0.04 1.49 1.22 3h3vD1 ILE 77 HG13 -0.00 0.14 -0.17 -0.04 1.21 1.14 3h3vD1 ILE 77 HG23 -0.08 -0.01 -0.35 -0.04 0.93 0.45 3h3vD1 ILE 77 HD13 -0.03 -0.04 -0.01 -0.04 0.88 0.75 3h3vD1 GLU 78 H -0.01 0.08 -0.54 -0.55 8.60 7.58 3h3vD1 GLU 78 HA -0.02 0.00 0.22 -0.75 4.29 3.73 3h3vD1 GLU 78 HB2 -0.00 0.01 -0.05 -0.04 2.09 2.01 3h3vD1 GLU 78 HB3 0.00 -0.01 -0.01 -0.04 1.99 1.93 3h3vD1 GLU 78 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3h3vD1 GLU 78 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 3h3vD1 GLN 79 H -0.01 0.59 -0.49 -0.55 8.47 8.01 3h3vD1 GLN 79 HA 0.00 0.09 0.88 -0.75 4.36 4.58 3h3vD1 GLN 79 HB2 0.00 -0.03 0.15 -0.04 2.15 2.24 3h3vD1 GLN 79 HB3 0.00 -0.07 0.00 -0.04 2.02 1.91 3h3vD1 GLN 79 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 3h3vD1 GLN 79 HG3 -0.00 0.06 0.08 -0.04 2.39 2.49 3h3vD1 GLN 79 HE21 0.00 -0.01 0.03 -0.04 6.97 6.94 3h3vD1 GLN 79 HE22 0.00 -0.03 0.00 -0.04 7.69 7.62 3h3vD1 LEU 80 H -0.03 0.22 -0.35 -0.55 8.37 7.67 3h3vD1 LEU 80 HA -0.01 0.09 0.47 -0.75 4.35 4.15 3h3vD1 LEU 80 HB2 -0.02 0.04 -0.32 -0.04 1.64 1.29 3h3vD1 LEU 80 HB3 -0.06 0.03 0.08 -0.04 1.64 1.65 3h3vD1 LEU 80 HG -0.02 0.10 0.02 -0.04 1.64 1.70 3h3vD1 LEU 80 HD13 -0.01 0.00 -0.23 -0.04 0.93 0.66 3h3vD1 LEU 80 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 3h3vD1 GLU 81 H 0.02 0.07 0.02 -0.55 8.60 8.17 3h3vD1 GLU 81 HA 0.08 -0.07 0.38 -0.75 4.29 3.93 3h3vD1 GLU 81 HB2 0.06 0.14 0.02 -0.04 2.09 2.27 3h3vD1 GLU 81 HB3 0.09 -0.06 -0.02 -0.04 1.99 1.97 3h3vD1 GLU 81 HG2 0.07 -0.02 0.06 -0.04 2.34 2.41 3h3vD1 GLU 81 HG3 0.05 -0.00 0.10 -0.04 2.34 2.44 3h3vD1 TYR 82 H 0.37 0.04 0.19 -0.55 8.29 8.34 3h3vD1 TYR 82 HA -0.03 0.10 0.57 -0.75 4.56 4.44 3h3vD1 TYR 82 HB2 -0.05 -0.05 0.18 -0.04 3.06 3.10 3h3vD1 TYR 82 HB3 -0.07 -0.05 0.08 -0.04 2.98 2.90 3h3vD1 TYR 82 HD2 -0.11 -0.02 0.08 -0.04 7.15 7.07 3h3vD1 TYR 82 HE2 -0.13 -0.00 0.02 -0.04 6.85 6.70 3h3vD1 SER 83 H 0.08 0.10 0.27 -0.55 8.46 8.36 3h3vD1 SER 83 HA 0.07 0.07 0.32 -0.75 4.49 4.20 3h3vD1 SER 83 HB2 0.07 -0.01 -0.00 -0.04 3.95 3.97 3h3vD1 SER 83 HB3 0.09 0.11 0.11 -0.04 3.93 4.20 3h3vD1 ARG 84 H 0.07 -0.08 -0.52 -0.55 8.46 7.38 3h3vD1 ARG 84 HA -0.01 0.16 0.43 -0.75 4.34 4.17 3h3vD1 ARG 84 HB2 -0.06 0.03 -0.00 -0.04 1.90 1.83 3h3vD1 ARG 84 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 3h3vD1 ARG 84 HG2 0.02 -0.14 -0.04 -0.04 1.67 1.47 3h3vD1 ARG 84 HG3 -0.08 0.04 -0.09 -0.04 1.67 1.49 3h3vD1 ARG 84 HD2 -0.11 0.04 -0.04 -0.04 3.22 3.07 3h3vD1 ARG 84 HD3 -0.09 -0.00 -0.02 -0.04 3.22 3.07 3h3vD1 ASP 85 H 0.03 0.41 -0.06 -0.55 8.40 8.22 3h3vD1 ASP 85 HA -0.13 0.15 0.60 -0.75 4.63 4.50 3h3vD1 ASP 85 HB2 0.04 -0.00 -0.01 -0.04 2.71 2.69 3h3vD1 ASP 85 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 3h3vD1 CYS 86 H 0.02 0.30 -0.32 -0.55 8.50 7.94 3h3vD1 CYS 86 HA 0.13 -0.03 0.36 -0.75 4.58 4.28 3h3vD1 CYS 86 HB2 0.07 0.11 -0.14 -0.04 2.97 2.97 3h3vD1 CYS 86 HB3 0.06 0.17 -0.02 -0.04 2.97 3.14 3h3vD1 PHE 87 H 0.51 0.09 0.14 -0.55 8.34 8.53 3h3vD1 PHE 87 HA 0.01 0.15 0.20 -0.75 4.62 4.22 3h3vD1 PHE 87 HB2 0.01 -0.06 0.05 -0.04 3.15 3.11 3h3vD1 PHE 87 HB3 0.01 -0.03 0.13 -0.04 3.06 3.13 3h3vD1 PHE 87 HD2 0.01 -0.05 0.09 -0.04 7.28 7.28 3h3vD1 PHE 87 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 3h3vD1 PHE 87 HZ 0.00 -0.03 0.01 -0.04 7.32 7.27 3h3vD1 CYS 88 H 0.11 0.05 -1.00 -0.55 8.50 7.10 3h3vD1 CYS 88 HA 0.09 0.06 0.54 -0.75 4.58 4.53 3h3vD1 CYS 88 HB2 0.08 0.07 -0.21 -0.04 2.97 2.87 3h3vD1 CYS 88 HB3 0.08 -0.09 -0.17 -0.04 2.97 2.75 3h3vD1 GLU 89 H 0.06 0.09 0.10 -0.55 8.60 8.30 3h3vD1 GLU 89 HA 0.02 0.06 0.42 -0.75 4.29 4.04 3h3vD1 GLU 89 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 3h3vD1 GLU 89 HB3 0.04 -0.04 0.20 -0.04 1.99 2.14 3h3vD1 GLU 89 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 3h3vD1 GLU 89 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 3h3vD1 ASP 90 H 0.01 0.20 0.17 -0.55 8.40 8.23 3h3vD1 ASP 90 HA -0.02 -0.01 0.39 -0.75 4.63 4.23 3h3vD1 ASP 90 HB2 -0.05 -0.09 -0.22 -0.04 2.71 2.31 3h3vD1 ASP 90 HB3 -0.04 0.20 0.35 -0.04 2.70 3.17 3h3vD1 HIS 91 H 0.17 0.39 -0.00 -0.55 8.41 8.42 3h3vD1 HIS 91 HA 0.03 0.11 0.30 -0.75 4.63 4.32 3h3vD1 HIS 91 HB2 0.03 -0.03 0.04 -0.04 3.26 3.26 3h3vD1 HIS 91 HB3 0.03 0.20 -0.22 -0.04 3.20 3.17 3h3vD1 HIS 91 HD2 0.03 0.03 -0.14 -0.04 6.97 6.85 3h3vD1 HIS 91 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.63 3h3vD1 CYS 92 H 0.06 0.29 0.12 -0.55 8.50 8.41 3h3vD1 CYS 92 HA -0.08 0.17 0.55 -0.75 4.58 4.46 3h3vD1 CYS 92 HB2 0.01 -0.08 0.15 -0.04 2.97 3.01 3h3vD1 CYS 92 HB3 0.05 0.15 -0.18 -0.04 2.97 2.95 3h3vD1 ASP 93 H -0.04 0.16 0.16 -0.55 8.40 8.14 3h3vD1 ASP 93 HA -0.05 0.28 0.45 -0.75 4.63 4.56 3h3vD1 ASP 93 HB2 -0.01 -0.05 0.11 -0.04 2.71 2.72 3h3vD1 ASP 93 HB3 -0.02 0.20 0.09 -0.04 2.70 2.92 3h3vD1 LYS 94 H 0.01 -0.00 -0.30 -0.55 8.42 7.57 3h3vD1 LYS 94 HA 0.01 0.16 0.30 -0.75 4.32 4.03 3h3vD1 LYS 94 HB2 0.04 -0.09 -0.01 -0.04 1.87 1.77 3h3vD1 LYS 94 HB3 0.04 0.02 0.11 -0.04 1.79 1.92 3h3vD1 LYS 94 HG2 0.02 0.08 0.02 -0.04 1.46 1.53 3h3vD1 LYS 94 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.38 3h3vD1 LYS 94 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 3h3vD1 LYS 94 HD3 0.01 0.02 -0.01 -0.04 1.68 1.67 3h3vD1 LYS 94 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3h3vD1 LYS 94 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 3h3vD1 CYS 95 H -0.00 0.18 -0.85 -0.55 8.50 7.29 3h3vD1 CYS 95 HA 0.01 0.14 0.31 -0.75 4.58 4.28 3h3vD1 CYS 95 HB2 0.04 0.10 -0.03 -0.04 2.97 3.04 3h3vD1 CYS 95 HB3 0.05 0.02 -0.40 -0.04 2.97 2.60 3h3vD1 SER 96 H -0.02 0.43 0.21 -0.55 8.46 8.54 3h3vD1 SER 96 HA 0.01 0.30 1.15 -0.75 4.49 5.20 3h3vD1 SER 96 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 3h3vD1 SER 96 HB3 0.07 -0.01 -0.04 -0.04 3.93 3.91 3h3vD1 VAL 97 H 0.00 0.28 0.20 -0.55 8.24 8.18 3h3vD1 VAL 97 HA -0.05 0.13 0.77 -0.75 4.13 4.23 3h3vD1 VAL 97 HB -0.02 -0.07 0.08 -0.04 2.12 2.07 3h3vD1 VAL 97 HG13 -0.07 0.06 -0.04 -0.04 0.97 0.88 3h3vD1 VAL 97 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.73 3h3vD1 VAL 98 H -0.05 0.03 0.15 -0.55 8.24 7.81 3h3vD1 VAL 98 HA -0.01 0.35 0.93 -0.75 4.13 4.65 3h3vD1 VAL 98 HB -0.03 -0.19 0.07 -0.04 2.12 1.92 3h3vD1 VAL 98 HG13 0.01 0.03 0.16 -0.04 0.97 1.13 3h3vD1 VAL 98 HG23 -0.09 0.02 -0.09 -0.04 0.95 0.75 3h3vD1 LEU 99 H 0.00 0.38 0.33 -0.55 8.37 8.53 3h3vD1 LEU 99 HA -0.01 0.37 0.67 -0.75 4.35 4.63 3h3vD1 LEU 99 HB2 -0.00 -0.17 -0.06 -0.04 1.64 1.36 3h3vD1 LEU 99 HB3 -0.01 0.07 0.00 -0.04 1.64 1.66 3h3vD1 LEU 99 HG -0.02 -0.04 -0.82 -0.04 1.64 0.72 3h3vD1 LEU 99 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 3h3vD1 LEU 99 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.81 3h3vD1 THR 100 H 0.00 0.31 0.42 -0.55 8.28 8.47 3h3vD1 THR 100 HA 0.00 0.18 0.88 -0.75 4.39 4.71 3h3vD1 THR 100 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 3h3vD1 THR 100 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 3h3vD1 LEU 101 H 0.00 0.27 0.04 -0.55 8.37 8.14 3h3vD1 LEU 101 HA 0.01 0.30 0.65 -0.75 4.35 4.55 3h3vD1 LEU 101 HB2 -0.00 0.06 -0.40 -0.04 1.64 1.25 3h3vD1 LEU 101 HB3 -0.01 -0.17 -0.04 -0.04 1.64 1.38 3h3vD1 LEU 101 HG -0.01 -0.04 -0.20 -0.04 1.64 1.35 3h3vD1 LEU 101 HD13 0.01 0.07 -0.11 -0.04 0.93 0.85 3h3vD1 LEU 101 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.64 3h3vD1 GLN 102 H 0.01 0.35 0.20 -0.55 8.47 8.49 3h3vD1 GLN 102 HA -0.01 0.45 1.03 -0.75 4.36 5.08 3h3vD1 GLN 102 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 3h3vD1 GLN 102 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 3h3vD1 GLN 102 HG2 -0.00 0.08 0.03 -0.04 2.40 2.47 3h3vD1 GLN 102 HG3 0.01 -0.27 -0.73 -0.04 2.39 1.35 3h3vD1 GLN 102 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 3h3vD1 GLN 102 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 3h3vD1 ALA 103 H -0.01 0.46 0.33 -0.55 8.40 8.63 3h3vD1 ALA 103 HA 0.06 0.14 0.78 -0.75 4.34 4.57 3h3vD1 ALA 103 HB3 0.02 0.01 -0.12 -0.04 1.41 1.27 3h3vD1 PHE 104 H 0.17 0.28 0.19 -0.55 8.34 8.43 3h3vD1 PHE 104 HA -0.00 0.21 0.75 -0.75 4.62 4.83 3h3vD1 PHE 104 HB2 0.00 -0.02 -0.15 -0.04 3.15 2.94 3h3vD1 PHE 104 HB3 0.00 -0.02 -0.01 -0.04 3.06 2.99 3h3vD1 PHE 104 HD2 0.00 -0.07 -0.08 -0.04 7.28 7.09 3h3vD1 PHE 104 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.26 3h3vD1 PHE 104 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 3h3vD1 GLY 105 H 0.50 0.16 -0.05 -0.55 8.43 8.50 3h3vD1 GLY 105 HA2 0.10 -0.04 0.50 -0.51 4.01 4.06 3h3vD1 GLY 105 HA3 0.14 0.39 0.46 -0.51 4.01 4.49 3h3vD1 GLU 106 H 0.03 0.49 0.31 -0.55 8.60 8.88 3h3vD1 GLU 106 HA -0.19 0.04 0.38 -0.75 4.29 3.77 3h3vD1 GLU 106 HB2 -0.04 0.07 0.17 -0.04 2.09 2.26 3h3vD1 GLU 106 HB3 -0.03 -0.14 0.20 -0.04 1.99 1.99 3h3vD1 GLU 106 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.25 3h3vD1 GLU 106 HG3 -0.08 -0.01 -0.07 -0.04 2.34 2.15 3h3vD1 SER 107 H -0.00 0.05 0.08 -0.55 8.46 8.04 3h3vD1 SER 107 HA -0.02 0.07 0.45 -0.75 4.49 4.24 3h3vD1 SER 107 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 3h3vD1 SER 107 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 3h3vD1 GLU 108 H -0.01 0.15 0.10 -0.55 8.60 8.30 3h3vD1 GLU 108 HA 0.00 0.15 0.43 -0.75 4.29 4.12 3h3vD1 GLU 108 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 3h3vD1 GLU 108 HB3 0.00 -0.03 0.22 -0.04 1.99 2.15 3h3vD1 GLU 108 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 3h3vD1 GLU 108 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 3h3vD1 SER 109 H 0.01 0.38 -1.18 -0.55 8.46 7.12 3h3vD1 SER 109 HA 0.01 0.13 0.69 -0.75 4.49 4.57 3h3vD1 SER 109 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 3h3vD1 SER 109 HB3 0.01 0.03 -0.23 -0.04 3.93 3.69 3h3vD1 THR 110 H 0.01 0.09 -0.07 -0.55 8.28 7.76 3h3vD1 THR 110 HA 0.01 0.02 0.31 -0.75 4.39 3.97 3h3vD1 THR 110 HB 0.01 0.10 -0.15 -0.04 4.32 4.24 3h3vD1 THR 110 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.02 3h3vD1 THR 111 H 0.02 0.45 0.22 -0.55 8.28 8.42 3h3vD1 THR 111 HA 0.03 0.12 0.65 -0.75 4.39 4.43 3h3vD1 THR 111 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 3h3vD1 THR 111 HG23 0.04 0.03 0.08 -0.04 1.22 1.34 3h3vD1 ASN 112 H 0.06 0.14 0.23 -0.55 8.53 8.41 3h3vD1 ASN 112 HA -0.14 0.25 1.12 -0.75 4.76 5.24 3h3vD1 ASN 112 HB2 0.21 -0.02 0.11 -0.04 2.88 3.13 3h3vD1 ASN 112 HB3 -0.88 -0.01 -0.11 -0.04 2.79 1.75 3h3vD1 ASN 112 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 3h3vD1 ASN 112 HD22 0.12 -0.04 -0.05 -0.04 7.74 7.73 3h3vD1 VAL 113 H -0.30 0.54 0.27 -0.55 8.24 8.19 3h3vD1 VAL 113 HA -0.03 0.16 0.90 -0.75 4.13 4.40 3h3vD1 VAL 113 HB -0.13 -0.33 0.25 -0.04 2.12 1.86 3h3vD1 VAL 113 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 3h3vD1 VAL 113 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.64 3h3vD1 TYR 114 H 0.17 0.18 0.17 -0.55 8.29 8.26 3h3vD1 TYR 114 HA -0.03 0.19 1.16 -0.75 4.56 5.13 3h3vD1 TYR 114 HB2 -0.01 -0.16 0.07 -0.04 3.06 2.92 3h3vD1 TYR 114 HB3 -0.02 0.46 0.08 -0.04 2.98 3.46 3h3vD1 TYR 114 HD2 -0.01 0.09 -0.12 -0.04 7.15 7.06 3h3vD1 TYR 114 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.73 3h3vD1 SER 115 H 0.11 0.74 0.29 -0.55 8.46 9.06 3h3vD1 SER 115 HA 0.02 -0.01 0.28 -0.75 4.49 4.03 3h3vD1 SER 115 HB2 0.01 0.00 0.05 -0.04 3.95 3.98 3h3vD1 SER 115 HB3 0.02 0.08 0.23 -0.04 3.93 4.22 3h3vD1 LYS 116 H 0.09 -0.03 -0.45 -0.55 8.42 7.47 3h3vD1 LYS 116 HA 0.03 0.10 0.39 -0.75 4.32 4.10 3h3vD1 LYS 116 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 3h3vD1 LYS 116 HB3 0.00 -0.01 0.17 -0.04 1.79 1.90 3h3vD1 LYS 116 HG2 0.10 -0.09 0.07 -0.04 1.46 1.50 3h3vD1 LYS 116 HG3 0.06 0.02 0.09 -0.04 1.46 1.58 3h3vD1 LYS 116 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 3h3vD1 LYS 116 HD3 -0.10 0.05 0.12 -0.04 1.68 1.71 3h3vD1 LYS 116 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 3h3vD1 LYS 116 HE3 0.04 0.02 0.06 -0.04 2.99 3.07 3h3vD1 ASP 117 H 0.08 0.09 -0.02 -0.55 8.40 8.00 3h3vD1 ASP 117 HA 0.04 -0.01 0.24 -0.75 4.63 4.14 3h3vD1 ASP 117 HB2 0.04 0.04 0.05 -0.04 2.71 2.79 3h3vD1 ASP 117 HB3 0.04 -0.04 0.23 -0.04 2.70 2.89 3h3vD1 LEU 118 H 0.03 0.68 -0.42 -0.55 8.37 8.11 3h3vD1 LEU 118 HA 0.01 0.18 0.85 -0.75 4.35 4.63 3h3vD1 LEU 118 HB2 0.01 0.08 0.23 -0.04 1.64 1.93 3h3vD1 LEU 118 HB3 -0.00 -0.11 0.04 -0.04 1.64 1.54 3h3vD1 LEU 118 HG 0.01 0.18 -0.02 -0.04 1.64 1.77 3h3vD1 LEU 118 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 3h3vD1 LEU 118 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.68 3h3vD1 VAL 119 H 0.01 0.36 0.35 -0.55 8.24 8.41 3h3vD1 VAL 119 HA 0.02 0.20 0.80 -0.75 4.13 4.39 3h3vD1 VAL 119 HB 0.01 -0.18 0.20 -0.04 2.12 2.10 3h3vD1 VAL 119 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 3h3vD1 VAL 119 HG23 0.02 0.06 -0.05 -0.04 0.95 0.93 3h3vD1 ILE 120 H 0.00 0.23 0.15 -0.55 8.25 8.09 3h3vD1 ILE 120 HA -0.04 0.26 0.60 -0.75 4.18 4.25 3h3vD1 ILE 120 HB -0.05 -0.04 0.27 -0.04 1.89 2.03 3h3vD1 ILE 120 HG12 -0.11 0.13 0.02 -0.04 1.49 1.49 3h3vD1 ILE 120 HG13 -0.04 0.01 0.14 -0.04 1.21 1.28 3h3vD1 ILE 120 HG23 -0.11 0.04 0.01 -0.04 0.93 0.83 3h3vD1 ILE 120 HD13 -0.48 -0.01 -0.03 -0.04 0.88 0.31 3h3vD1 VAL 121 H -0.01 0.26 0.04 -0.55 8.24 7.97 3h3vD1 VAL 121 HA -0.01 0.10 0.35 -0.75 4.13 3.83 3h3vD1 VAL 121 HB -0.01 -0.04 0.01 -0.04 2.12 2.04 3h3vD1 VAL 121 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 3h3vD1 VAL 121 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 3h3vD1 SER 122 H -0.03 0.00 -0.21 -0.55 8.46 7.67 3h3vD1 SER 122 HA -0.03 0.11 0.52 -0.75 4.49 4.33 3h3vD1 SER 122 HB2 -0.05 0.06 0.12 -0.04 3.95 4.04 3h3vD1 SER 122 HB3 -0.06 -0.01 0.08 -0.04 3.93 3.90 3h3vD1 ASN 123 H -0.03 0.09 0.16 -0.55 8.53 8.21 3h3vD1 ASN 123 HA -0.01 0.11 0.70 -0.75 4.76 4.81 3h3vD1 ASN 123 HB2 -0.01 0.06 0.13 -0.04 2.88 3.02 3h3vD1 ASN 123 HB3 -0.02 -0.02 0.23 -0.04 2.79 2.94 3h3vD1 ASN 123 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 3h3vD1 ASN 123 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.72 3h3vD1 LEU 124 H -0.01 0.21 0.21 -0.55 8.37 8.23 3h3vD1 LEU 124 HA -0.03 0.17 0.36 -0.75 4.35 4.10 3h3vD1 LEU 124 HB2 0.01 -0.09 0.16 -0.04 1.64 1.68 3h3vD1 LEU 124 HB3 0.00 -0.00 0.13 -0.04 1.64 1.73 3h3vD1 LEU 124 HG -0.06 0.07 0.03 -0.04 1.64 1.64 3h3vD1 LEU 124 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.95 3h3vD1 LEU 124 HD23 -0.13 -0.00 0.11 -0.04 0.89 0.83 3h3vD1 MET 125 H -0.00 -0.02 -0.38 -0.55 8.47 7.52 3h3vD1 MET 125 HA 0.00 -0.04 0.22 -0.75 4.52 3.95 3h3vD1 MET 125 HB2 -0.00 0.28 -0.45 -0.04 2.15 1.94 3h3vD1 MET 125 HB3 0.00 0.01 0.13 -0.04 2.03 2.13 3h3vD1 MET 125 HG2 -0.01 0.05 -0.18 -0.04 2.63 2.46 3h3vD1 MET 125 HG3 -0.00 0.01 -0.11 -0.04 2.56 2.41 3h3vD1 MET 125 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 3h3vD1 GLY 126 H 0.01 -0.07 -0.44 -0.55 8.43 7.38 3h3vD1 GLY 126 HA2 0.02 -0.05 0.26 -0.51 4.01 3.72 3h3vD1 GLY 126 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 3h3vD1 ARG 127 H 0.03 0.17 -0.02 -0.55 8.46 8.08 3h3vD1 ARG 127 HA 0.02 -0.01 0.42 -0.75 4.34 4.02 3h3vD1 ARG 127 HB2 0.01 -0.08 -0.08 -0.04 1.90 1.70 3h3vD1 ARG 127 HB3 0.01 0.20 -0.02 -0.04 1.80 1.96 3h3vD1 ARG 127 HG2 0.00 0.06 -0.44 -0.04 1.67 1.25 3h3vD1 ARG 127 HG3 0.00 -0.08 -0.18 -0.04 1.67 1.37 3h3vD1 ARG 127 HD2 -0.00 0.02 -0.13 -0.04 3.22 3.07 3h3vD1 ARG 127 HD3 0.00 0.01 -0.14 -0.04 3.22 3.05 3h3vD1 ASN 128 H 0.03 0.15 0.08 -0.55 8.53 8.24 3h3vD1 ASN 128 HA 0.09 0.07 0.48 -0.75 4.76 4.66 3h3vD1 ASN 128 HB2 0.03 0.03 0.18 -0.04 2.88 3.08 3h3vD1 ASN 128 HB3 0.04 -0.14 0.15 -0.04 2.79 2.80 3h3vD1 ASN 128 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 3h3vD1 ASN 128 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 3h3vD1 ILE 129 H 0.06 0.35 0.33 -0.55 8.25 8.45 3h3vD1 ILE 129 HA 0.01 0.14 0.37 -0.75 4.18 3.96 3h3vD1 ILE 129 HB -0.01 0.07 -0.35 -0.04 1.89 1.56 3h3vD1 ILE 129 HG12 0.00 0.06 0.08 -0.04 1.49 1.59 3h3vD1 ILE 129 HG13 0.00 -0.01 -0.15 -0.04 1.21 1.02 3h3vD1 ILE 129 HG23 -0.03 0.00 -0.27 -0.04 0.93 0.59 3h3vD1 ILE 129 HD13 -0.01 0.02 -0.35 -0.04 0.88 0.50 3h3vD1 GLY 130 H -0.01 0.64 0.17 -0.55 8.43 8.68 3h3vD1 GLY 130 HA2 -0.05 0.06 0.31 -0.51 4.01 3.82 3h3vD1 GLY 130 HA3 -0.13 0.10 0.42 -0.51 4.01 3.89 3h3vD1 HIS 131 H 0.02 -0.01 -0.29 -0.55 8.41 7.59 3h3vD1 HIS 131 HA -0.00 0.27 0.68 -0.75 4.63 4.83 3h3vD1 HIS 131 HB2 0.00 -0.12 0.08 -0.04 3.26 3.18 3h3vD1 HIS 131 HB3 -0.00 0.06 -0.04 -0.04 3.20 3.17 3h3vD1 HIS 131 HD2 0.00 -0.12 0.02 -0.04 6.97 6.82 3h3vD1 HIS 131 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.74 3h3vD1 PRO 132 HA 0.02 0.26 0.38 -0.51 4.44 4.59 3h3vD1 PRO 132 HB2 0.04 -0.14 0.07 -0.04 2.28 2.21 3h3vD1 PRO 132 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 3h3vD1 PRO 132 HG2 0.04 0.18 0.25 -0.04 2.03 2.46 3h3vD1 PRO 132 HG3 0.02 0.04 0.15 -0.04 2.03 2.20 3h3vD1 PRO 132 HD2 0.14 0.02 0.18 -0.04 3.68 3.98 3h3vD1 PRO 132 HD3 0.07 0.18 0.36 -0.04 3.65 4.22 3h3vD1 ILE 133 H 0.04 0.43 0.32 -0.55 8.25 8.48 3h3vD1 ILE 133 HA 0.02 -0.12 0.20 -0.75 4.18 3.53 3h3vD1 ILE 133 HB 0.01 0.11 -0.11 -0.04 1.89 1.86 3h3vD1 ILE 133 HG12 0.03 -0.05 -0.20 -0.04 1.49 1.23 3h3vD1 ILE 133 HG13 0.03 0.07 -0.27 -0.04 1.21 1.00 3h3vD1 ILE 133 HG23 0.01 -0.03 -0.27 -0.04 0.93 0.60 3h3vD1 ILE 133 HD13 0.02 -0.05 -0.54 -0.04 0.88 0.27 3h3vD1 ILE 134 H 0.00 0.11 0.10 -0.55 8.25 7.92 3h3vD1 ILE 134 HA 0.00 0.16 1.10 -0.75 4.18 4.69 3h3vD1 ILE 134 HB -0.01 0.06 0.03 -0.04 1.89 1.93 3h3vD1 ILE 134 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 3h3vD1 ILE 134 HG13 0.01 0.25 -0.18 -0.04 1.21 1.25 3h3vD1 ILE 134 HG23 -0.02 -0.10 -0.03 -0.04 0.93 0.74 3h3vD1 ILE 134 HD13 -0.01 -0.06 -0.22 -0.04 0.88 0.55 3h3vD1 GLN 135 H -0.00 -0.14 0.23 -0.55 8.47 8.02 3h3vD1 GLN 135 HA -0.00 0.21 0.62 -0.75 4.36 4.43 3h3vD1 GLN 135 HB2 0.00 -0.03 -0.05 -0.04 2.15 2.03 3h3vD1 GLN 135 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 3h3vD1 GLN 135 HG2 0.00 0.05 -0.07 -0.04 2.40 2.34 3h3vD1 GLN 135 HG3 0.00 -0.04 -0.60 -0.04 2.39 1.72 3h3vD1 GLN 135 HE21 0.01 -0.00 -0.14 -0.04 6.97 6.80 3h3vD1 GLN 135 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.54 3h3vD1 ASP 136 H -0.01 -0.23 0.17 -0.55 8.40 7.79 3h3vD1 ASP 136 HA -0.01 0.10 0.42 -0.75 4.63 4.39 3h3vD1 ASP 136 HB2 -0.01 0.01 0.16 -0.04 2.71 2.84 3h3vD1 ASP 136 HB3 -0.03 -0.20 0.04 -0.04 2.70 2.46 3h3vD1 LYS 137 H -0.01 0.07 0.12 -0.55 8.42 8.04 3h3vD1 LYS 137 HA -0.01 0.16 0.37 -0.75 4.32 4.09 3h3vD1 LYS 137 HB2 -0.01 0.01 0.14 -0.04 1.87 1.98 3h3vD1 LYS 137 HB3 -0.02 -0.12 0.12 -0.04 1.79 1.73 3h3vD1 LYS 137 HG2 -0.02 0.06 -0.17 -0.04 1.46 1.29 3h3vD1 LYS 137 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 3h3vD1 LYS 137 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3h3vD1 LYS 137 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 3h3vD1 LYS 137 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3h3vD1 LYS 137 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 3h3vD1 GLU 138 H -0.04 -0.07 -0.14 -0.55 8.60 7.81 3h3vD1 GLU 138 HA -0.04 0.15 0.45 -0.75 4.29 4.09 3h3vD1 GLU 138 HB2 -0.10 -0.26 0.11 -0.04 2.09 1.80 3h3vD1 GLU 138 HB3 -0.08 0.10 0.01 -0.04 1.99 1.98 3h3vD1 GLU 138 HG2 -0.07 0.04 0.00 -0.04 2.34 2.27 3h3vD1 GLU 138 HG3 -0.04 0.07 -0.00 -0.04 2.34 2.33 3h3vD1 GLY 139 H -0.10 -0.03 -0.09 -0.55 8.43 7.67 3h3vD1 GLY 139 HA2 -0.04 0.09 0.22 -0.51 4.01 3.77 3h3vD1 GLY 139 HA3 -0.05 0.16 0.40 -0.51 4.01 4.01 3h3vD1 ASN 140 H -0.08 -0.01 0.05 -0.55 8.53 7.94 3h3vD1 ASN 140 HA -0.06 0.20 0.56 -0.75 4.76 4.71 3h3vD1 ASN 140 HB2 -0.68 -0.01 0.17 -0.04 2.88 2.31 3h3vD1 ASN 140 HB3 -0.31 0.17 0.03 -0.04 2.79 2.64 3h3vD1 ASN 140 HD21 -0.38 0.01 -0.06 -0.04 7.03 6.56 3h3vD1 ASN 140 HD22 -1.00 0.04 -0.07 -0.04 7.74 6.67 3h3vD1 GLY 141 H -0.01 0.02 0.13 -0.55 8.43 8.02 3h3vD1 GLY 141 HA2 0.03 -0.07 0.38 -0.51 4.01 3.85 3h3vD1 GLY 141 HA3 0.02 0.09 0.42 -0.51 4.01 4.02 3h3vD1 VAL 142 H 0.05 0.03 0.16 -0.55 8.24 7.93 3h3vD1 VAL 142 HA 0.01 -0.00 0.43 -0.75 4.13 3.82 3h3vD1 VAL 142 HB 0.01 0.19 0.11 -0.04 2.12 2.39 3h3vD1 VAL 142 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.71 3h3vD1 VAL 142 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 3h3vD1 LEU 143 H 0.01 0.06 0.11 -0.55 8.37 8.01 3h3vD1 LEU 143 HA -0.24 0.06 0.57 -0.75 4.35 3.99 3h3vD1 LEU 143 HB2 -0.15 -0.04 0.04 -0.04 1.64 1.45 3h3vD1 LEU 143 HB3 -0.07 -0.03 0.15 -0.04 1.64 1.65 3h3vD1 LEU 143 HG -0.17 0.08 -0.54 -0.04 1.64 0.96 3h3vD1 LEU 143 HD13 -0.47 0.11 -0.11 -0.04 0.93 0.41 3h3vD1 LEU 143 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 3h3vD1 ILE 144 H -0.16 0.47 0.49 -0.55 8.25 8.50 3h3vD1 ILE 144 HA -0.12 0.04 0.40 -0.75 4.18 3.73 3h3vD1 ILE 144 HB -0.10 0.05 -0.02 -0.04 1.89 1.78 3h3vD1 ILE 144 HG12 -0.09 -0.02 -0.08 -0.04 1.49 1.26 3h3vD1 ILE 144 HG13 -0.06 0.08 -0.12 -0.04 1.21 1.07 3h3vD1 ILE 144 HG23 -0.11 -0.05 -0.16 -0.04 0.93 0.58 3h3vD1 ILE 144 HD13 -0.05 0.00 -0.17 -0.04 0.88 0.62 3h3vD1 CYS 145 H -0.17 0.22 0.20 -0.55 8.50 8.21 3h3vD1 CYS 145 HA -0.15 0.18 0.43 -0.75 4.58 4.29 3h3vD1 CYS 145 HB2 -0.13 -0.09 0.18 -0.04 2.97 2.88 3h3vD1 CYS 145 HB3 -0.17 0.13 -0.26 -0.04 2.97 2.63 3h3vD1 LYS 146 H -0.08 0.16 0.17 -0.55 8.42 8.12 3h3vD1 LYS 146 HA -0.08 0.35 1.01 -0.75 4.32 4.85 3h3vD1 LYS 146 HB2 -0.04 -0.05 -0.03 -0.04 1.87 1.70 3h3vD1 LYS 146 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.75 3h3vD1 LYS 146 HG2 -0.11 0.08 -0.28 -0.04 1.46 1.11 3h3vD1 LYS 146 HG3 -0.09 -0.10 -0.26 -0.04 1.46 0.97 3h3vD1 LYS 146 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 3h3vD1 LYS 146 HD3 -0.04 0.04 -0.10 -0.04 1.68 1.54 3h3vD1 LYS 146 HE2 -0.07 0.01 -0.11 -0.04 2.99 2.78 3h3vD1 LYS 146 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.81 3h3vD1 LEU 147 H -0.02 0.53 0.21 -0.55 8.37 8.55 3h3vD1 LEU 147 HA -0.00 0.00 0.74 -0.75 4.35 4.33 3h3vD1 LEU 147 HB2 0.02 0.01 -0.12 -0.04 1.64 1.50 3h3vD1 LEU 147 HB3 -0.01 -0.01 -0.17 -0.04 1.64 1.41 3h3vD1 LEU 147 HG 0.02 0.01 -0.09 -0.04 1.64 1.53 3h3vD1 LEU 147 HD13 0.02 0.06 -0.33 -0.04 0.93 0.63 3h3vD1 LEU 147 HD23 -0.03 -0.02 -0.35 -0.04 0.89 0.44 3h3vD1 ARG 148 H 0.01 0.09 0.07 -0.55 8.46 8.08 3h3vD1 ARG 148 HA 0.02 0.08 0.48 -0.75 4.34 4.17 3h3vD1 ARG 148 HB2 0.01 0.03 0.13 -0.04 1.90 2.04 3h3vD1 ARG 148 HB3 0.02 -0.00 0.18 -0.04 1.80 1.95 3h3vD1 ARG 148 HG2 0.02 0.11 0.10 -0.04 1.67 1.85 3h3vD1 ARG 148 HG3 0.01 0.06 0.06 -0.04 1.67 1.76 3h3vD1 ARG 148 HD2 0.02 0.05 0.09 -0.04 3.22 3.34 3h3vD1 ARG 148 HD3 0.02 -0.02 0.13 -0.04 3.22 3.31 3h3vD1 LYS 149 H 0.03 0.08 0.11 -0.55 8.42 8.08 3h3vD1 LYS 149 HA 0.03 0.12 0.31 -0.75 4.32 4.03 3h3vD1 LYS 149 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 3h3vD1 LYS 149 HB3 0.05 0.02 0.15 -0.04 1.79 1.98 3h3vD1 LYS 149 HG2 0.02 0.07 0.07 -0.04 1.46 1.57 3h3vD1 LYS 149 HG3 0.02 -0.03 0.10 -0.04 1.46 1.51 3h3vD1 LYS 149 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 3h3vD1 LYS 149 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 3h3vD1 LYS 149 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 3h3vD1 LYS 149 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 3h3vD1 GLY 150 H 0.09 0.09 -0.03 -0.55 8.43 8.04 3h3vD1 GLY 150 HA2 0.41 0.27 0.81 -0.51 4.01 4.99 3h3vD1 GLY 150 HA3 0.28 0.02 0.34 -0.51 4.01 4.14 3h3vD1 GLN 151 H 0.10 0.32 -0.54 -0.55 8.47 7.81 3h3vD1 GLN 151 HA -0.02 0.11 0.54 -0.75 4.36 4.24 3h3vD1 GLN 151 HB2 0.02 0.01 -0.09 -0.04 2.15 2.05 3h3vD1 GLN 151 HB3 -0.01 0.01 -0.22 -0.04 2.02 1.76 3h3vD1 GLN 151 HG2 0.02 0.06 -0.20 -0.04 2.40 2.23 3h3vD1 GLN 151 HG3 0.03 -0.11 -0.28 -0.04 2.39 2.00 3h3vD1 GLN 151 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 3h3vD1 GLN 151 HE22 0.01 0.03 -0.05 -0.04 7.69 7.63 3h3vD1 GLU 152 H -0.13 0.15 0.15 -0.55 8.60 8.22 3h3vD1 GLU 152 HA -0.22 0.41 0.96 -0.75 4.29 4.69 3h3vD1 GLU 152 HB2 -0.59 0.04 -0.04 -0.04 2.09 1.46 3h3vD1 GLU 152 HB3 -0.23 -0.06 -0.04 -0.04 1.99 1.62 3h3vD1 GLU 152 HG2 -0.19 -0.03 -0.15 -0.04 2.34 1.93 3h3vD1 GLU 152 HG3 -0.41 0.08 0.04 -0.04 2.34 2.01 3h3vD1 LEU 153 H -0.10 0.47 0.25 -0.55 8.37 8.45 3h3vD1 LEU 153 HA -0.05 0.18 0.71 -0.75 4.35 4.43 3h3vD1 LEU 153 HB2 -0.04 -0.04 -0.22 -0.04 1.64 1.30 3h3vD1 LEU 153 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.53 3h3vD1 LEU 153 HG -0.03 0.07 -0.09 -0.04 1.64 1.55 3h3vD1 LEU 153 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 3h3vD1 LEU 153 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.62 3h3vD1 LYS 154 H -0.04 0.85 0.31 -0.55 8.42 8.99 3h3vD1 LYS 154 HA -0.02 0.33 1.08 -0.75 4.32 4.95 3h3vD1 LYS 154 HB2 -0.04 -0.16 0.22 -0.04 1.87 1.85 3h3vD1 LYS 154 HB3 -0.02 0.08 0.19 -0.04 1.79 2.00 3h3vD1 LYS 154 HG2 -0.02 0.06 0.15 -0.04 1.46 1.61 3h3vD1 LYS 154 HG3 -0.05 -0.03 -0.12 -0.04 1.46 1.22 3h3vD1 LYS 154 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.53 3h3vD1 LYS 154 HD3 -0.02 0.04 0.03 -0.04 1.68 1.68 3h3vD1 LYS 154 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3h3vD1 LYS 154 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3h3vD1 LEU 155 H -0.01 0.48 0.23 -0.55 8.37 8.52 3h3vD1 LEU 155 HA -0.01 0.20 0.89 -0.75 4.35 4.68 3h3vD1 LEU 155 HB2 -0.01 0.02 0.00 -0.04 1.64 1.61 3h3vD1 LEU 155 HB3 -0.00 -0.37 0.05 -0.04 1.64 1.28 3h3vD1 LEU 155 HG -0.02 -0.07 -0.22 -0.04 1.64 1.30 3h3vD1 LEU 155 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.70 3h3vD1 LEU 155 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 3h3vD1 THR 156 H 0.00 0.12 -0.08 -0.55 8.28 7.78 3h3vD1 THR 156 HA 0.01 0.28 0.71 -0.75 4.39 4.63 3h3vD1 THR 156 HB 0.02 -0.06 0.04 -0.04 4.32 4.27 3h3vD1 THR 156 HG23 0.03 -0.01 0.00 -0.04 1.22 1.20 3h3vD1 CYS 157 H 0.01 0.54 0.39 -0.55 8.50 8.89 3h3vD1 CYS 157 HA 0.02 0.41 1.18 -0.75 4.58 5.43 3h3vD1 CYS 157 HB2 0.00 -0.01 -0.03 -0.04 2.97 2.88 3h3vD1 CYS 157 HB3 0.01 -0.03 0.14 -0.04 2.97 3.05 3h3vD1 VAL 158 H 0.04 0.23 0.31 -0.55 8.24 8.27 3h3vD1 VAL 158 HA 0.05 0.27 0.90 -0.75 4.13 4.60 3h3vD1 VAL 158 HB 0.12 -0.11 0.06 -0.04 2.12 2.14 3h3vD1 VAL 158 HG13 0.22 0.06 -0.12 -0.04 0.97 1.09 3h3vD1 VAL 158 HG23 0.16 -0.01 -0.30 -0.04 0.95 0.76 3h3vD1 ALA 159 H 0.03 0.79 0.38 -0.55 8.40 9.05 3h3vD1 ALA 159 HA 0.07 0.56 0.82 -0.75 4.34 5.04 3h3vD1 ALA 159 HB3 0.03 -0.06 0.07 -0.04 1.41 1.40 3h3vD1 LYS 160 H 0.23 0.41 0.47 -0.55 8.42 8.98 3h3vD1 LYS 160 HA 0.09 0.22 0.78 -0.75 4.32 4.65 3h3vD1 LYS 160 HB2 0.33 0.08 -0.01 -0.04 1.87 2.23 3h3vD1 LYS 160 HB3 0.13 -0.22 0.16 -0.04 1.79 1.82 3h3vD1 LYS 160 HG2 0.14 0.14 -0.10 -0.04 1.46 1.60 3h3vD1 LYS 160 HG3 0.18 -0.02 -0.53 -0.04 1.46 1.04 3h3vD1 LYS 160 HD2 0.19 0.01 -0.08 -0.04 1.69 1.77 3h3vD1 LYS 160 HD3 0.12 -0.09 -0.01 -0.04 1.68 1.66 3h3vD1 LYS 160 HE2 0.15 0.01 -0.12 -0.04 2.99 2.99 3h3vD1 LYS 160 HE3 0.12 -0.01 -0.17 -0.04 2.99 2.89 3h3vD1 LYS 161 H -0.04 -0.03 0.22 -0.55 8.42 8.01 3h3vD1 LYS 161 HA -0.13 0.37 0.50 -0.75 4.32 4.31 3h3vD1 LYS 161 HB2 -0.42 0.15 0.20 -0.04 1.87 1.77 3h3vD1 LYS 161 HB3 -0.73 -0.17 0.21 -0.04 1.79 1.06 3h3vD1 LYS 161 HG2 -1.13 -0.19 0.10 -0.04 1.46 0.20 3h3vD1 LYS 161 HG3 -0.39 0.24 0.13 -0.04 1.46 1.40 3h3vD1 LYS 161 HD2 -0.33 0.27 -0.04 -0.04 1.69 1.55 3h3vD1 LYS 161 HD3 -0.90 -0.16 -0.07 -0.04 1.68 0.51 3h3vD1 LYS 161 HE2 -0.48 -0.10 -0.05 -0.04 2.99 2.31 3h3vD1 LYS 161 HE3 -0.24 -0.01 -0.21 -0.04 2.99 2.50 3h3vD1 GLY 162 H -0.51 0.04 0.07 -0.55 8.43 7.49 3h3vD1 GLY 162 HA2 -0.66 -0.10 0.34 -0.51 4.01 3.08 3h3vD1 GLY 162 HA3 -2.24 0.33 0.85 -0.51 4.01 2.44 3h3vD1 ILE 163 H -0.47 0.05 0.14 -0.55 8.25 7.43 3h3vD1 ILE 163 HA 0.00 0.40 0.77 -0.75 4.18 4.60 3h3vD1 ILE 163 HB 0.02 0.25 0.15 -0.04 1.89 2.26 3h3vD1 ILE 163 HG12 -0.06 -0.26 0.03 -0.04 1.49 1.16 3h3vD1 ILE 163 HG13 -0.03 0.08 -0.01 -0.04 1.21 1.21 3h3vD1 ILE 163 HG23 0.00 0.04 -0.51 -0.04 0.93 0.42 3h3vD1 ILE 163 HD13 -0.09 -0.03 0.02 -0.04 0.88 0.74 3h3vD1 ALA 164 H 0.10 0.41 0.16 -0.55 8.40 8.53 3h3vD1 ALA 164 HA 0.24 0.41 0.47 -0.75 4.34 4.71 3h3vD1 ALA 164 HB3 0.10 -0.03 0.26 -0.04 1.41 1.70 3h3vD1 LYS 165 H 0.06 0.07 -0.45 -0.55 8.42 7.55 3h3vD1 LYS 165 HA 0.06 0.09 0.45 -0.75 4.32 4.16 3h3vD1 LYS 165 HB2 0.00 -0.10 0.05 -0.04 1.87 1.79 3h3vD1 LYS 165 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 3h3vD1 LYS 165 HG2 0.02 -0.00 -0.11 -0.04 1.46 1.33 3h3vD1 LYS 165 HG3 0.01 0.05 -0.09 -0.04 1.46 1.39 3h3vD1 LYS 165 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 3h3vD1 LYS 165 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 3h3vD1 LYS 165 HE2 0.00 -0.00 -0.09 -0.04 2.99 2.86 3h3vD1 LYS 165 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.82 3h3vD1 GLU 166 H 0.03 0.03 -0.06 -0.55 8.60 8.05 3h3vD1 GLU 166 HA 0.08 0.02 0.31 -0.75 4.29 3.95 3h3vD1 GLU 166 HB2 -0.18 -0.04 0.16 -0.04 2.09 1.99 3h3vD1 GLU 166 HB3 0.15 0.05 -0.07 -0.04 1.99 2.08 3h3vD1 GLU 166 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 3h3vD1 GLU 166 HG3 -0.13 -0.08 0.05 -0.04 2.34 2.14 3h3vD1 HIS 167 H 0.41 0.38 -0.39 -0.55 8.41 8.26 3h3vD1 HIS 167 HA 0.17 0.09 0.35 -0.75 4.63 4.49 3h3vD1 HIS 167 HB2 0.37 0.21 -0.16 -0.04 3.26 3.64 3h3vD1 HIS 167 HB3 0.36 -0.03 -0.17 -0.04 3.20 3.31 3h3vD1 HIS 167 HD2 -0.18 0.09 -0.05 -0.04 6.97 6.79 3h3vD1 HIS 167 HE1 0.06 0.02 0.02 -0.04 7.75 7.80 3h3vD1 ALA 168 H 0.40 0.17 0.13 -0.55 8.40 8.56 3h3vD1 ALA 168 HA 0.11 0.07 0.63 -0.75 4.34 4.40 3h3vD1 ALA 168 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 3h3vD1 LYS 169 H -0.98 0.02 -0.27 -0.55 8.42 6.65 3h3vD1 LYS 169 HA -0.33 0.07 0.21 -0.75 4.32 3.52 3h3vD1 LYS 169 HB2 -0.47 0.13 -0.24 -0.04 1.87 1.25 3h3vD1 LYS 169 HB3 -0.94 -0.11 -0.03 -0.04 1.79 0.67 3h3vD1 LYS 169 HG2 -0.87 -0.15 -0.20 -0.04 1.46 0.19 3h3vD1 LYS 169 HG3 -1.26 0.12 -0.53 -0.04 1.46 -0.25 3h3vD1 LYS 169 HD2 -0.50 0.05 -0.07 -0.04 1.69 1.14 3h3vD1 LYS 169 HD3 -0.21 -0.10 -0.06 -0.04 1.68 1.28 3h3vD1 LYS 169 HE2 -1.78 -0.10 -0.14 -0.04 2.99 0.93 3h3vD1 LYS 169 HE3 -1.48 0.03 -0.21 -0.04 2.99 1.28 3h3vD1 TRP 170 H 0.10 0.04 -0.94 -0.55 7.97 6.62 3h3vD1 TRP 170 HA -0.02 0.17 0.46 -0.75 4.62 4.47 3h3vD1 TRP 170 HB2 0.03 0.15 -0.47 -0.04 3.23 2.90 3h3vD1 TRP 170 HB3 0.01 0.02 -0.47 -0.04 3.23 2.75 3h3vD1 TRP 170 HD1 -0.01 -0.12 -0.27 -0.04 7.22 6.78 3h3vD1 TRP 170 HE1 0.01 0.19 -0.05 -0.04 10.20 10.30 3h3vD1 TRP 170 HE3 0.12 0.13 -0.16 -0.04 7.59 7.63 3h3vD1 TRP 170 HZ2 0.05 -0.01 -0.12 -0.04 7.44 7.31 3h3vD1 TRP 170 HZ3 0.15 0.01 -0.25 -0.04 7.13 7.00 3h3vD1 TRP 170 HH2 0.08 -0.03 -0.08 -0.04 7.19 7.12 3h3vD1 GLY 171 H 0.17 -0.02 -0.05 -0.55 8.43 7.98 3h3vD1 GLY 171 HA2 0.11 0.03 0.45 -0.51 4.01 4.09 3h3vD1 GLY 171 HA3 0.07 -0.04 0.41 -0.51 4.01 3.94 3h3vD1 PRO 172 HA 0.04 0.11 0.71 -0.51 4.44 4.79 3h3vD1 PRO 172 HB2 0.04 -0.13 0.03 -0.04 2.28 2.19 3h3vD1 PRO 172 HB3 0.05 0.11 0.07 -0.04 2.02 2.21 3h3vD1 PRO 172 HG2 0.04 0.07 0.10 -0.04 2.03 2.20 3h3vD1 PRO 172 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 3h3vD1 PRO 172 HD2 0.06 0.21 0.33 -0.04 3.68 4.24 3h3vD1 PRO 172 HD3 0.08 0.27 0.15 -0.04 3.65 4.10 3h3vD1 ALA 173 H 0.04 0.27 0.11 -0.55 8.40 8.27 3h3vD1 ALA 173 HA 0.04 0.08 0.30 -0.75 4.34 4.00 3h3vD1 ALA 173 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 3h3vD1 ALA 174 H 0.02 0.12 -0.13 -0.55 8.40 7.87 3h3vD1 ALA 174 HA 0.01 0.02 0.25 -0.75 4.34 3.87 3h3vD1 ALA 174 HB3 0.01 0.08 -0.02 -0.04 1.41 1.44 3h3vD1 ALA 175 H 0.02 0.14 -0.69 -0.55 8.40 7.33 3h3vD1 ALA 175 HA 0.02 -0.05 0.30 -0.75 4.34 3.85 3h3vD1 ALA 175 HB3 0.02 0.07 0.17 -0.04 1.41 1.63 3h3vD1 ILE 176 H 0.02 0.21 0.18 -0.55 8.25 8.11 3h3vD1 ILE 176 HA 0.03 0.28 1.08 -0.75 4.18 4.82 3h3vD1 ILE 176 HB 0.04 -0.03 -0.00 -0.04 1.89 1.85 3h3vD1 ILE 176 HG12 0.05 0.06 0.02 -0.04 1.49 1.57 3h3vD1 ILE 176 HG13 0.03 -0.14 -0.34 -0.04 1.21 0.73 3h3vD1 ILE 176 HG23 0.07 0.08 -0.01 -0.04 0.93 1.04 3h3vD1 ILE 176 HD13 0.06 0.03 -0.02 -0.04 0.88 0.91 3h3vD1 GLU 177 H 0.03 0.18 0.27 -0.55 8.60 8.54 3h3vD1 GLU 177 HA 0.06 0.22 0.90 -0.75 4.29 4.72 3h3vD1 GLU 177 HB2 -0.01 -0.23 0.10 -0.04 2.09 1.91 3h3vD1 GLU 177 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 3h3vD1 GLU 177 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 3h3vD1 GLU 177 HG3 0.01 0.07 -0.05 -0.04 2.34 2.32 3h3vD1 PHE 178 H 0.12 0.25 0.15 -0.55 8.34 8.31 3h3vD1 PHE 178 HA 0.03 0.19 0.72 -0.75 4.62 4.81 3h3vD1 PHE 178 HB2 0.01 0.05 -0.50 -0.04 3.15 2.67 3h3vD1 PHE 178 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.98 3h3vD1 PHE 178 HD2 0.06 0.04 -0.11 -0.04 7.28 7.23 3h3vD1 PHE 178 HE2 0.13 -0.00 -0.17 -0.04 7.38 7.30 3h3vD1 PHE 178 HZ -0.23 -0.07 -0.12 -0.04 7.32 6.86 3h3vD1 GLU 179 H -0.35 0.41 0.26 -0.55 8.60 8.37 3h3vD1 GLU 179 HA -0.09 0.11 0.48 -0.75 4.29 4.04 3h3vD1 GLU 179 HB2 -0.07 0.09 -0.15 -0.04 2.09 1.92 3h3vD1 GLU 179 HB3 -0.04 -0.06 -0.06 -0.04 1.99 1.79 3h3vD1 GLU 179 HG2 -0.14 -0.14 0.06 -0.04 2.34 2.08 3h3vD1 GLU 179 HG3 -0.16 0.08 0.10 -0.04 2.34 2.32 3h3vD1 TYR 180 H -0.22 0.34 0.14 -0.55 8.29 8.01 3h3vD1 TYR 180 HA 0.16 0.11 0.54 -0.75 4.56 4.61 3h3vD1 TYR 180 HB2 -0.32 0.18 0.09 -0.04 3.06 2.98 3h3vD1 TYR 180 HB3 -0.10 0.10 -0.08 -0.04 2.98 2.87 3h3vD1 TYR 180 HD2 0.13 0.03 -0.41 -0.04 7.15 6.86 3h3vD1 TYR 180 HE2 0.27 -0.01 -0.10 -0.04 6.85 6.97 3h3vD1 ASP 181 H 0.19 0.27 0.19 -0.55 8.40 8.51 3h3vD1 ASP 181 HA 0.11 0.09 0.35 -0.75 4.63 4.43 3h3vD1 ASP 181 HB2 0.26 0.01 -0.10 -0.04 2.71 2.84 3h3vD1 ASP 181 HB3 0.11 0.18 0.04 -0.04 2.70 3.00 3h3vD1 PRO 182 HA -0.24 0.02 0.22 -0.51 4.44 3.92 3h3vD1 PRO 182 HB2 -0.69 -0.01 -0.23 -0.04 2.28 1.32 3h3vD1 PRO 182 HB3 -0.41 -0.09 -0.20 -0.04 2.02 1.28 3h3vD1 PRO 182 HG2 -0.19 0.01 0.00 -0.04 2.03 1.81 3h3vD1 PRO 182 HG3 -0.26 0.51 0.08 -0.04 2.03 2.32 3h3vD1 PRO 182 HD2 0.11 0.06 0.15 -0.04 3.68 3.96 3h3vD1 PRO 182 HD3 -0.01 0.02 -0.04 -0.04 3.65 3.58 3h3vD1 TRP 183 H 0.01 0.14 -0.43 -0.55 7.97 7.14 3h3vD1 TRP 183 HA 0.01 0.06 0.64 -0.75 4.62 4.58 3h3vD1 TRP 183 HB2 0.02 0.01 0.07 -0.04 3.23 3.29 3h3vD1 TRP 183 HB3 0.02 -0.01 -0.01 -0.04 3.23 3.19 3h3vD1 TRP 183 HD1 0.01 0.01 -0.20 -0.04 7.22 7.00 3h3vD1 TRP 183 HE1 0.01 0.71 0.09 -0.04 10.20 10.96 3h3vD1 TRP 183 HE3 -0.01 -0.00 0.04 -0.04 7.59 7.58 3h3vD1 TRP 183 HZ2 -0.00 0.01 -0.08 -0.04 7.44 7.32 3h3vD1 TRP 183 HZ3 -0.02 -0.02 0.02 -0.04 7.13 7.07 3h3vD1 TRP 183 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 3h3vD1 ASN 184 H 0.21 0.17 0.02 -0.55 8.53 8.38 3h3vD1 ASN 184 HA 0.11 0.08 0.35 -0.75 4.76 4.54 3h3vD1 ASN 184 HB2 0.27 0.06 0.11 -0.04 2.88 3.29 3h3vD1 ASN 184 HB3 0.34 0.00 0.19 -0.04 2.79 3.28 3h3vD1 ASN 184 HD21 0.07 -0.05 0.04 -0.04 7.03 7.05 3h3vD1 ASN 184 HD22 0.18 0.04 0.06 -0.04 7.74 7.98 3h3vD1 LYS 185 H 0.11 0.14 0.39 -0.55 8.42 8.50 3h3vD1 LYS 185 HA 0.15 0.20 0.87 -0.75 4.32 4.78 3h3vD1 LYS 185 HB2 0.06 -0.05 0.21 -0.04 1.87 2.04 3h3vD1 LYS 185 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 3h3vD1 LYS 185 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 3h3vD1 LYS 185 HG3 0.17 0.18 -0.04 -0.04 1.46 1.72 3h3vD1 LYS 185 HD2 0.07 -0.04 0.04 -0.04 1.69 1.72 3h3vD1 LYS 185 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.62 3h3vD1 LYS 185 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3h3vD1 LYS 185 HE3 0.07 0.02 -0.09 -0.04 2.99 2.95 3h3vD1 LEU 186 H -0.00 0.05 0.12 -0.55 8.37 7.99 3h3vD1 LEU 186 HA 0.07 0.30 0.60 -0.75 4.35 4.56 3h3vD1 LEU 186 HB2 -0.53 -0.10 0.04 -0.04 1.64 1.02 3h3vD1 LEU 186 HB3 -0.34 0.05 0.10 -0.04 1.64 1.41 3h3vD1 LEU 186 HG -0.08 0.15 -0.17 -0.04 1.64 1.50 3h3vD1 LEU 186 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3h3vD1 LEU 186 HD23 -0.18 0.00 -0.30 -0.04 0.89 0.37 3h3vD1 LYS 187 H 0.19 0.09 -0.93 -0.55 8.42 7.21 3h3vD1 LYS 187 HA 0.12 0.05 0.20 -0.75 4.32 3.94 3h3vD1 LYS 187 HB2 0.15 0.13 -0.27 -0.04 1.87 1.84 3h3vD1 LYS 187 HB3 0.03 -0.02 0.17 -0.04 1.79 1.92 3h3vD1 LYS 187 HG2 0.28 0.09 -0.09 -0.04 1.46 1.70 3h3vD1 LYS 187 HG3 -0.30 0.00 -0.07 -0.04 1.46 1.04 3h3vD1 LYS 187 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 3h3vD1 LYS 187 HD3 0.08 0.01 0.05 -0.04 1.68 1.77 3h3vD1 LYS 187 HE2 0.10 0.05 0.02 -0.04 2.99 3.12 3h3vD1 LYS 187 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.82 3h3vD1 HIS 188 H 0.15 -0.04 -0.46 -0.55 8.41 7.52 3h3vD1 HIS 188 HA 0.05 0.17 0.40 -0.75 4.63 4.50 3h3vD1 HIS 188 HB2 0.08 -0.06 -0.02 -0.04 3.26 3.21 3h3vD1 HIS 188 HB3 0.06 -0.01 0.09 -0.04 3.20 3.29 3h3vD1 HIS 188 HD2 0.12 0.27 -0.14 -0.04 6.97 7.18 3h3vD1 HIS 188 HE1 0.12 -0.09 -0.03 -0.04 7.75 7.71 3h3vD1 THR 189 H 0.00 0.12 -0.82 -0.55 8.28 7.03 3h3vD1 THR 189 HA -0.10 0.14 0.48 -0.75 4.39 4.16 3h3vD1 THR 189 HB -0.57 -0.06 -0.16 -0.04 4.32 3.49 3h3vD1 THR 189 HG23 -0.34 -0.01 -0.06 -0.04 1.22 0.77 3h3vD1 ASP 190 H -0.12 0.19 -0.03 -0.55 8.40 7.90 3h3vD1 ASP 190 HA -0.03 0.19 0.85 -0.75 4.63 4.89 3h3vD1 ASP 190 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.67 3h3vD1 ASP 190 HB3 0.01 0.00 0.13 -0.04 2.70 2.81 3h3vD1 TYR 191 H -0.09 0.17 -0.13 -0.55 8.29 7.69 3h3vD1 TYR 191 HA 0.18 -0.03 0.30 -0.75 4.56 4.26 3h3vD1 TYR 191 HB2 0.14 -0.06 0.08 -0.04 3.06 3.17 3h3vD1 TYR 191 HB3 0.56 0.10 -0.04 -0.04 2.98 3.56 3h3vD1 TYR 191 HD2 -1.06 0.02 0.01 -0.04 7.15 6.09 3h3vD1 TYR 191 HE2 -0.41 0.01 0.00 -0.04 6.85 6.41 3h3vD1 TRP 192 H 0.91 0.05 0.20 -0.55 7.97 8.58 3h3vD1 TRP 192 HA 0.03 0.08 0.57 -0.75 4.62 4.54 3h3vD1 TRP 192 HB2 0.19 0.03 0.15 -0.04 3.23 3.56 3h3vD1 TRP 192 HB3 0.25 -0.03 0.12 -0.04 3.23 3.53 3h3vD1 TRP 192 HD1 0.04 0.01 0.05 -0.04 7.22 7.28 3h3vD1 TRP 192 HE1 0.03 -0.01 0.02 -0.04 10.20 10.20 3h3vD1 TRP 192 HE3 -0.11 -0.02 -0.21 -0.04 7.59 7.21 3h3vD1 TRP 192 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.39 3h3vD1 TRP 192 HZ3 -0.09 -0.02 -0.10 -0.04 7.13 6.88 3h3vD1 TRP 192 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.06 3h3vD1 TYR 193 H -0.67 0.23 0.17 -0.55 8.29 7.47 3h3vD1 TYR 193 HA -0.39 0.17 0.51 -0.75 4.56 4.09 3h3vD1 TYR 193 HB2 -0.12 -0.43 0.02 -0.04 3.06 2.48 3h3vD1 TYR 193 HB3 0.03 0.19 -0.41 -0.04 2.98 2.75 3h3vD1 TYR 193 HD2 -0.11 -0.03 -0.40 -0.04 7.15 6.57 3h3vD1 TYR 193 HE2 -0.03 0.00 -0.12 -0.04 6.85 6.67 3h3vD1 GLU 194 H -0.16 -0.18 0.19 -0.55 8.60 7.90 3h3vD1 GLU 194 HA -0.22 0.24 0.83 -0.75 4.29 4.38 3h3vD1 GLU 194 HB2 -0.15 -0.05 0.06 -0.04 2.09 1.91 3h3vD1 GLU 194 HB3 -0.13 0.04 0.05 -0.04 1.99 1.91 3h3vD1 GLU 194 HG2 -0.17 0.04 -0.01 -0.04 2.34 2.16 3h3vD1 GLU 194 HG3 -0.48 0.01 -0.46 -0.04 2.34 1.36 3h3vD1 GLN 195 H -0.28 -0.29 0.21 -0.55 8.47 7.57 3h3vD1 GLN 195 HA -0.36 0.21 0.59 -0.75 4.36 4.04 3h3vD1 GLN 195 HB2 -0.14 -0.05 -0.03 -0.04 2.15 1.89 3h3vD1 GLN 195 HB3 -0.14 0.01 0.03 -0.04 2.02 1.88 3h3vD1 GLN 195 HG2 -0.11 -0.01 0.06 -0.04 2.40 2.30 3h3vD1 GLN 195 HG3 -0.15 0.56 -0.12 -0.04 2.39 2.64 3h3vD1 GLN 195 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 3h3vD1 GLN 195 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.59 3h3vD1 ASP 196 H -0.20 -0.01 0.15 -0.55 8.40 7.79 3h3vD1 ASP 196 HA -0.17 0.17 0.70 -0.75 4.63 4.57 3h3vD1 ASP 196 HB2 -0.09 0.17 -0.28 -0.04 2.71 2.47 3h3vD1 ASP 196 HB3 -0.04 -0.07 0.05 -0.04 2.70 2.60 3h3vD1 SER 197 H 0.16 0.21 0.07 -0.55 8.46 8.36 3h3vD1 SER 197 HA 0.41 0.13 0.31 -0.75 4.49 4.59 3h3vD1 SER 197 HB2 0.13 -0.14 0.19 -0.04 3.95 4.08 3h3vD1 SER 197 HB3 0.15 0.08 0.05 -0.04 3.93 4.16 3h3vD1 ALA 198 H 0.07 0.06 0.01 -0.55 8.40 8.00 3h3vD1 ALA 198 HA 0.03 0.15 0.33 -0.75 4.34 4.10 3h3vD1 ALA 198 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 3h3vD1 LYS 199 H 0.03 -0.07 -0.30 -0.55 8.42 7.53 3h3vD1 LYS 199 HA 0.03 0.04 0.28 -0.75 4.32 3.92 3h3vD1 LYS 199 HB2 -0.01 -0.10 0.07 -0.04 1.87 1.79 3h3vD1 LYS 199 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 3h3vD1 LYS 199 HG2 0.00 0.04 0.00 -0.04 1.46 1.47 3h3vD1 LYS 199 HG3 0.00 -0.05 0.01 -0.04 1.46 1.37 3h3vD1 LYS 199 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.52 3h3vD1 LYS 199 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 3h3vD1 LYS 199 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 3h3vD1 LYS 199 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3h3vD1 GLU 200 H 0.02 0.30 -0.01 -0.55 8.60 8.36 3h3vD1 GLU 200 HA -0.03 0.03 0.46 -0.75 4.29 4.00 3h3vD1 GLU 200 HB2 -0.04 0.12 0.17 -0.04 2.09 2.29 3h3vD1 GLU 200 HB3 -0.15 -0.01 0.06 -0.04 1.99 1.85 3h3vD1 GLU 200 HG2 -0.06 0.03 0.06 -0.04 2.34 2.33 3h3vD1 GLU 200 HG3 -0.04 -0.06 0.09 -0.04 2.34 2.28 3h3vD1 TRP 201 H 0.20 0.47 -0.11 -0.55 7.97 7.98 3h3vD1 TRP 201 HA 0.06 0.11 0.76 -0.75 4.62 4.79 3h3vD1 TRP 201 HB2 -0.11 0.14 0.11 -0.04 3.23 3.32 3h3vD1 TRP 201 HB3 -0.09 -0.01 -0.05 -0.04 3.23 3.03 3h3vD1 TRP 201 HD1 0.24 -0.05 -0.02 -0.04 7.22 7.35 3h3vD1 TRP 201 HE1 0.38 -0.28 0.13 -0.04 10.20 10.39 3h3vD1 TRP 201 HE3 0.09 0.12 0.06 -0.04 7.59 7.82 3h3vD1 TRP 201 HZ2 0.15 -0.06 0.03 -0.04 7.44 7.52 3h3vD1 TRP 201 HZ3 0.06 -0.01 0.02 -0.04 7.13 7.17 3h3vD1 TRP 201 HH2 0.05 -0.02 0.01 -0.04 7.19 7.19 3h3vD1 PRO 202 HA 0.08 -0.01 0.40 -0.51 4.44 4.40 3h3vD1 PRO 202 HB2 0.14 -0.06 0.05 -0.04 2.28 2.37 3h3vD1 PRO 202 HB3 0.07 0.02 0.05 -0.04 2.02 2.11 3h3vD1 PRO 202 HG2 0.12 -0.03 0.10 -0.04 2.03 2.19 3h3vD1 PRO 202 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 3h3vD1 PRO 202 HD2 0.52 0.00 0.23 -0.04 3.68 4.39 3h3vD1 PRO 202 HD3 0.13 0.48 0.43 -0.04 3.65 4.64 3h3vD1 GLN 203 H 0.01 0.09 0.19 -0.55 8.47 8.22 3h3vD1 GLN 203 HA -0.21 0.06 0.50 -0.75 4.36 3.97 3h3vD1 GLN 203 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 3h3vD1 GLN 203 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 3h3vD1 GLN 203 HG2 -0.26 0.03 -0.12 -0.04 2.40 2.01 3h3vD1 GLN 203 HG3 -0.51 0.01 0.03 -0.04 2.39 1.88 3h3vD1 GLN 203 HE21 0.24 -0.01 -0.04 -0.04 6.97 7.11 3h3vD1 GLN 203 HE22 0.10 -0.01 -0.09 -0.04 7.69 7.64 3h3vD1 SER 204 H -0.31 0.15 0.12 -0.55 8.46 7.88 3h3vD1 SER 204 HA -0.10 0.20 0.74 -0.75 4.49 4.58 3h3vD1 SER 204 HB2 -0.16 -0.10 0.04 -0.04 3.95 3.68 3h3vD1 SER 204 HB3 -0.14 0.15 0.03 -0.04 3.93 3.92 3h3vD1 LYS 205 H -0.09 0.20 0.13 -0.55 8.42 8.10 3h3vD1 LYS 205 HA -0.05 0.10 0.34 -0.75 4.32 3.96 3h3vD1 LYS 205 HB2 -0.03 0.06 0.13 -0.04 1.87 1.98 3h3vD1 LYS 205 HB3 -0.08 -0.02 0.10 -0.04 1.79 1.74 3h3vD1 LYS 205 HG2 -0.06 -0.01 -0.31 -0.04 1.46 1.04 3h3vD1 LYS 205 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 3h3vD1 LYS 205 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 3h3vD1 LYS 205 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.59 3h3vD1 LYS 205 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 3h3vD1 LYS 205 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3h3vD1 ASN 206 H -0.25 0.06 -0.42 -0.55 8.53 7.37 3h3vD1 ASN 206 HA -0.41 0.06 0.29 -0.75 4.76 3.95 3h3vD1 ASN 206 HB2 -0.48 -0.01 -0.05 -0.04 2.88 2.30 3h3vD1 ASN 206 HB3 -1.16 0.03 0.06 -0.04 2.79 1.68 3h3vD1 ASN 206 HD21 -0.18 0.01 -0.13 -0.04 7.03 6.70 3h3vD1 ASN 206 HD22 -0.27 0.01 -0.08 -0.04 7.74 7.36 3h3vD1 CYS 207 H -0.19 0.42 -0.81 -0.55 8.50 7.37 3h3vD1 CYS 207 HA -0.49 0.04 0.52 -0.75 4.58 3.90 3h3vD1 CYS 207 HB2 -0.15 0.00 0.01 -0.04 2.97 2.79 3h3vD1 CYS 207 HB3 -0.40 -0.01 -0.05 -0.04 2.97 2.48 3h3vD1 GLU 208 H 0.11 0.22 0.03 -0.55 8.60 8.41 3h3vD1 GLU 208 HA 0.21 0.11 0.40 -0.75 4.29 4.26 3h3vD1 GLU 208 HB2 0.22 -0.05 0.18 -0.04 2.09 2.41 3h3vD1 GLU 208 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 3h3vD1 GLU 208 HG2 0.08 0.01 0.03 -0.04 2.34 2.41 3h3vD1 GLU 208 HG3 0.12 -0.04 0.07 -0.04 2.34 2.45 3h3vD1 TYR 209 H 0.74 0.00 -0.07 -0.55 8.29 8.41 3h3vD1 TYR 209 HA 0.09 0.01 0.18 -0.75 4.56 4.09 3h3vD1 TYR 209 HB2 0.25 0.03 -0.10 -0.04 3.06 3.19 3h3vD1 TYR 209 HB3 0.17 0.02 0.08 -0.04 2.98 3.20 3h3vD1 TYR 209 HD2 0.06 0.02 0.03 -0.04 7.15 7.21 3h3vD1 TYR 209 HE2 0.04 0.02 -0.01 -0.04 6.85 6.85 3h3vD1 GLU 210 H 0.28 0.42 -1.14 -0.55 8.60 7.61 3h3vD1 GLU 210 HA 0.18 0.03 0.84 -0.75 4.29 4.58 3h3vD1 GLU 210 HB2 0.29 -0.09 -0.17 -0.04 2.09 2.08 3h3vD1 GLU 210 HB3 0.37 0.02 -0.03 -0.04 1.99 2.31 3h3vD1 GLU 210 HG2 0.16 0.05 0.07 -0.04 2.34 2.58 3h3vD1 GLU 210 HG3 0.15 0.01 0.08 -0.04 2.34 2.54 3h3vD1 ASP 211 H 0.09 0.03 0.13 -0.55 8.40 8.10 3h3vD1 ASP 211 HA 0.00 0.08 0.47 -0.75 4.63 4.42 3h3vD1 ASP 211 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.78 3h3vD1 ASP 211 HB3 -0.07 0.07 0.04 -0.04 2.70 2.70 3h3vD1 PRO 212 HA -1.75 0.06 0.39 -0.51 4.44 2.63 3h3vD1 PRO 212 HB2 -0.41 -0.05 -0.01 -0.04 2.28 1.76 3h3vD1 PRO 212 HB3 -0.93 -0.04 0.12 -0.04 2.02 1.13 3h3vD1 PRO 212 HG2 -0.27 -0.03 0.08 -0.04 2.03 1.76 3h3vD1 PRO 212 HG3 -0.59 0.07 0.10 -0.04 2.03 1.57 3h3vD1 PRO 212 HD2 -0.16 0.01 0.20 -0.04 3.68 3.69 3h3vD1 PRO 212 HD3 -0.05 0.32 0.28 -0.04 3.65 4.15 3h3vD1 PRO 213 HA -0.11 0.15 0.44 -0.51 4.44 4.41 3h3vD1 PRO 213 HB2 -0.04 0.07 -0.10 -0.04 2.28 2.16 3h3vD1 PRO 213 HB3 -0.01 0.06 0.03 -0.04 2.02 2.07 3h3vD1 PRO 213 HG2 -0.21 -0.30 0.14 -0.04 2.03 1.61 3h3vD1 PRO 213 HG3 -0.13 0.05 0.07 -0.04 2.03 1.98 3h3vD1 PRO 213 HD2 -0.92 0.07 0.20 -0.04 3.68 2.98 3h3vD1 PRO 213 HD3 -0.73 0.14 0.17 -0.04 3.65 3.19 3h3vD1 ASN 214 H -0.15 0.00 -0.01 -0.55 8.53 7.83 3h3vD1 ASN 214 HA -0.09 -0.07 0.31 -0.75 4.76 4.16 3h3vD1 ASN 214 HB2 -0.09 0.12 -0.18 -0.04 2.88 2.68 3h3vD1 ASN 214 HB3 -0.06 0.12 0.51 -0.04 2.79 3.32 3h3vD1 ASN 214 HD21 -0.05 -0.04 -0.00 -0.04 7.03 6.90 3h3vD1 ASN 214 HD22 -0.07 0.08 -0.03 -0.04 7.74 7.68 3h3vD1 GLU 215 H -0.05 0.05 0.10 -0.55 8.60 8.15 3h3vD1 GLU 215 HA -0.00 0.08 0.29 -0.75 4.29 3.90 3h3vD1 GLU 215 HB2 -0.01 -0.08 0.12 -0.04 2.09 2.08 3h3vD1 GLU 215 HB3 0.00 0.06 0.01 -0.04 1.99 2.03 3h3vD1 GLU 215 HG2 -0.02 0.01 0.10 -0.04 2.34 2.39 3h3vD1 GLU 215 HG3 -0.04 -0.06 0.14 -0.04 2.34 2.34 3h3vD1 GLY 216 H -0.01 -0.01 -0.05 -0.55 8.43 7.81 3h3vD1 GLY 216 HA2 0.01 -0.00 0.37 -0.51 4.01 3.87 3h3vD1 GLY 216 HA3 -0.00 -0.06 0.30 -0.51 4.01 3.74 3h3vD1 ASP 217 H -0.01 0.04 -0.15 -0.55 8.40 7.73 3h3vD1 ASP 217 HA -0.01 -0.07 0.32 -0.75 4.63 4.11 3h3vD1 ASP 217 HB2 -0.01 0.16 -0.02 -0.04 2.71 2.80 3h3vD1 ASP 217 HB3 -0.03 0.05 -0.01 -0.04 2.70 2.67 3h3vD1 PRO 218 HA 0.07 0.08 0.59 -0.51 4.44 4.67 3h3vD1 PRO 218 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 3h3vD1 PRO 218 HB3 0.05 0.00 0.10 -0.04 2.02 2.13 3h3vD1 PRO 218 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 3h3vD1 PRO 218 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 3h3vD1 PRO 218 HD2 -0.03 0.06 0.19 -0.04 3.68 3.87 3h3vD1 PRO 218 HD3 -0.01 0.06 0.15 -0.04 3.65 3.81 3h3vD1 PHE 219 H 0.22 0.08 0.15 -0.55 8.34 8.24 3h3vD1 PHE 219 HA 0.01 0.09 0.39 -0.75 4.62 4.36 3h3vD1 PHE 219 HB2 0.05 0.03 0.12 -0.04 3.15 3.31 3h3vD1 PHE 219 HB3 0.09 -0.07 0.15 -0.04 3.06 3.19 3h3vD1 PHE 219 HD2 0.11 -0.05 -0.06 -0.04 7.28 7.24 3h3vD1 PHE 219 HE2 0.10 0.01 -0.08 -0.04 7.38 7.37 3h3vD1 PHE 219 HZ 0.08 0.02 -0.13 -0.04 7.32 7.25 3h3vD1 ASP 220 H -0.40 0.19 0.21 -0.55 8.40 7.86 3h3vD1 ASP 220 HA -0.48 0.00 0.53 -0.75 4.63 3.93 3h3vD1 ASP 220 HB2 -0.24 0.11 0.16 -0.04 2.71 2.69 3h3vD1 ASP 220 HB3 -0.33 0.03 0.20 -0.04 2.70 2.56 3h3vD1 TYR 221 H -0.92 0.13 0.28 -0.55 8.29 7.23 3h3vD1 TYR 221 HA -0.26 0.25 0.79 -0.75 4.56 4.59 3h3vD1 TYR 221 HB2 0.10 0.01 0.04 -0.04 3.06 3.17 3h3vD1 TYR 221 HB3 0.22 0.05 0.02 -0.04 2.98 3.22 3h3vD1 TYR 221 HD2 0.07 0.08 -0.08 -0.04 7.15 7.19 3h3vD1 TYR 221 HE2 0.03 -0.00 0.03 -0.04 6.85 6.86 3h3vD1 LYS 222 H -0.37 0.02 0.09 -0.55 8.42 7.62 3h3vD1 LYS 222 HA 0.15 0.11 0.41 -0.75 4.32 4.23 3h3vD1 LYS 222 HB2 -0.12 -0.03 0.07 -0.04 1.87 1.75 3h3vD1 LYS 222 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 3h3vD1 LYS 222 HG2 0.23 0.04 0.04 -0.04 1.46 1.73 3h3vD1 LYS 222 HG3 0.11 -0.05 0.08 -0.04 1.46 1.56 3h3vD1 LYS 222 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3h3vD1 LYS 222 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 3h3vD1 LYS 222 HE2 0.16 0.01 0.01 -0.04 2.99 3.13 3h3vD1 LYS 222 HE3 0.21 -0.00 0.02 -0.04 2.99 3.18 3h3vD1 ALA 223 H -0.14 -0.03 -0.74 -0.55 8.40 6.93 3h3vD1 ALA 223 HA -0.06 -0.03 0.31 -0.75 4.34 3.80 3h3vD1 ALA 223 HB3 -0.13 0.04 -0.03 -0.04 1.41 1.25 3h3vD1 GLN 224 H -0.05 0.08 0.15 -0.55 8.47 8.12 3h3vD1 GLN 224 HA 0.01 0.23 0.81 -0.75 4.36 4.65 3h3vD1 GLN 224 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.08 3h3vD1 GLN 224 HB3 0.02 -0.16 0.18 -0.04 2.02 2.02 3h3vD1 GLN 224 HG2 0.03 0.15 -0.16 -0.04 2.40 2.38 3h3vD1 GLN 224 HG3 0.00 0.10 -0.24 -0.04 2.39 2.21 3h3vD1 GLN 224 HE21 0.03 -0.04 0.00 -0.04 6.97 6.91 3h3vD1 GLN 224 HE22 0.04 0.05 -0.01 -0.04 7.69 7.73 3h3vD1 ALA 225 H -0.00 0.12 0.15 -0.55 8.40 8.12 3h3vD1 ALA 225 HA -0.22 0.20 0.90 -0.75 4.34 4.47 3h3vD1 ALA 225 HB3 -0.15 -0.03 0.10 -0.04 1.41 1.30 3h3vD1 ASP 226 H -0.27 0.33 0.23 -0.55 8.40 8.14 3h3vD1 ASP 226 HA -0.23 0.13 1.03 -0.75 4.63 4.80 3h3vD1 ASP 226 HB2 -0.11 0.02 0.01 -0.04 2.71 2.58 3h3vD1 ASP 226 HB3 -0.14 0.06 0.00 -0.04 2.70 2.58 3h3vD1 THR 227 H -0.30 -0.06 0.23 -0.55 8.28 7.60 3h3vD1 THR 227 HA -0.24 0.22 0.55 -0.75 4.39 4.16 3h3vD1 THR 227 HB -0.30 0.24 0.25 -0.04 4.32 4.48 3h3vD1 THR 227 HG23 -0.48 0.00 -0.22 -0.04 1.22 0.48 3h3vD1 PHE 228 H 0.00 0.66 0.29 -0.55 8.34 8.74 3h3vD1 PHE 228 HA -0.22 0.29 1.08 -0.75 4.62 5.02 3h3vD1 PHE 228 HB2 -0.30 -0.04 0.06 -0.04 3.15 2.83 3h3vD1 PHE 228 HB3 -0.61 0.06 0.03 -0.04 3.06 2.50 3h3vD1 PHE 228 HD2 -0.09 0.14 -0.07 -0.04 7.28 7.22 3h3vD1 PHE 228 HE2 -0.25 -0.08 -0.16 -0.04 7.38 6.85 3h3vD1 PHE 228 HZ -0.11 0.14 -0.22 -0.04 7.32 7.08 3h3vD1 TYR 229 H 0.09 0.37 0.20 -0.55 8.29 8.40 3h3vD1 TYR 229 HA -0.18 0.14 0.77 -0.75 4.56 4.53 3h3vD1 TYR 229 HB2 -0.18 -0.08 0.03 -0.04 3.06 2.79 3h3vD1 TYR 229 HB3 -0.21 0.01 -0.01 -0.04 2.98 2.73 3h3vD1 TYR 229 HD2 -0.22 0.02 -0.15 -0.04 7.15 6.76 3h3vD1 TYR 229 HE2 -0.09 -0.07 -0.06 -0.04 6.85 6.60 3h3vD1 MET 230 H -0.40 0.65 0.43 -0.55 8.47 8.61 3h3vD1 MET 230 HA -0.12 0.17 0.76 -0.75 4.52 4.57 3h3vD1 MET 230 HB2 -0.81 -0.02 0.02 -0.04 2.15 1.30 3h3vD1 MET 230 HB3 -0.14 0.03 0.07 -0.04 2.03 1.95 3h3vD1 MET 230 HG2 -0.12 0.04 -0.15 -0.04 2.63 2.37 3h3vD1 MET 230 HG3 -0.21 0.04 -0.40 -0.04 2.56 1.96 3h3vD1 MET 230 HE3 0.23 -0.01 -0.02 -0.04 2.10 2.26 3h3vD1 ASN 231 H -0.07 0.22 0.12 -0.55 8.53 8.25 3h3vD1 ASN 231 HA -0.10 0.11 0.76 -0.75 4.76 4.77 3h3vD1 ASN 231 HB2 -0.05 0.03 -0.07 -0.04 2.88 2.75 3h3vD1 ASN 231 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.84 3h3vD1 ASN 231 HD21 0.02 0.08 -0.18 -0.04 7.03 6.91 3h3vD1 ASN 231 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.60 3h3vD1 VAL 232 H 0.06 0.16 -0.10 -0.55 8.24 7.82 3h3vD1 VAL 232 HA 0.06 0.11 0.72 -0.75 4.13 4.27 3h3vD1 VAL 232 HB 0.16 -0.07 0.09 -0.04 2.12 2.27 3h3vD1 VAL 232 HG13 0.09 0.10 -0.08 -0.04 0.97 1.04 3h3vD1 VAL 232 HG23 0.26 -0.01 -0.04 -0.04 0.95 1.12 3h3vD1 GLU 233 H 0.04 0.31 0.30 -0.55 8.60 8.70 3h3vD1 GLU 233 HA 0.03 0.09 0.57 -0.75 4.29 4.23 3h3vD1 GLU 233 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 3h3vD1 GLU 233 HB3 0.02 0.14 0.14 -0.04 1.99 2.25 3h3vD1 GLU 233 HG2 0.02 0.09 0.27 -0.04 2.34 2.68 3h3vD1 GLU 233 HG3 0.02 -0.14 0.11 -0.04 2.34 2.29 3h3vD1 SER 234 H 0.02 0.27 0.29 -0.55 8.46 8.49 3h3vD1 SER 234 HA 0.03 0.37 0.60 -0.75 4.49 4.74 3h3vD1 SER 234 HB2 0.03 0.10 -0.06 -0.04 3.95 3.98 3h3vD1 SER 234 HB3 0.03 -0.12 -0.05 -0.04 3.93 3.75 3h3vD1 VAL 235 H 0.02 0.06 0.27 -0.55 8.24 8.05 3h3vD1 VAL 235 HA 0.01 0.20 1.03 -0.75 4.13 4.62 3h3vD1 VAL 235 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 3h3vD1 VAL 235 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 3h3vD1 VAL 235 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 3h3vD1 GLY 236 H 0.02 0.04 0.16 -0.55 8.43 8.10 3h3vD1 GLY 236 HA2 0.01 0.00 0.24 -0.51 4.01 3.76 3h3vD1 GLY 236 HA3 0.01 0.27 0.85 -0.51 4.01 4.63 3h3vD1 SER 237 H 0.02 0.22 -0.09 -0.55 8.46 8.05 3h3vD1 SER 237 HA 0.02 0.12 0.38 -0.75 4.49 4.26 3h3vD1 SER 237 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 3h3vD1 SER 237 HB3 0.02 0.09 0.19 -0.04 3.93 4.20 3h3vD1 ILE 238 H 0.02 -0.01 -0.48 -0.55 8.25 7.24 3h3vD1 ILE 238 HA 0.02 0.20 0.82 -0.75 4.18 4.46 3h3vD1 ILE 238 HB 0.03 -0.03 -0.05 -0.04 1.89 1.79 3h3vD1 ILE 238 HG12 0.02 0.10 0.18 -0.04 1.49 1.75 3h3vD1 ILE 238 HG13 0.03 0.04 -0.25 -0.04 1.21 0.99 3h3vD1 ILE 238 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 3h3vD1 ILE 238 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 3h3vD1 PRO 239 HA 0.02 0.13 0.61 -0.51 4.44 4.70 3h3vD1 PRO 239 HB2 0.01 -0.14 0.17 -0.04 2.28 2.28 3h3vD1 PRO 239 HB3 0.01 0.09 0.15 -0.04 2.02 2.23 3h3vD1 PRO 239 HG2 0.01 0.03 0.11 -0.04 2.03 2.15 3h3vD1 PRO 239 HG3 0.01 0.12 0.05 -0.04 2.03 2.17 3h3vD1 PRO 239 HD2 0.02 0.03 0.27 -0.04 3.68 3.95 3h3vD1 PRO 239 HD3 0.02 0.27 0.17 -0.04 3.65 4.06 3h3vD1 VAL 240 H 0.03 0.29 0.17 -0.55 8.24 8.18 3h3vD1 VAL 240 HA 0.04 0.15 0.18 -0.75 4.13 3.75 3h3vD1 VAL 240 HB 0.06 0.01 -0.32 -0.04 2.12 1.83 3h3vD1 VAL 240 HG13 0.04 0.02 -0.33 -0.04 0.97 0.66 3h3vD1 VAL 240 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 3h3vD1 ASP 241 H 0.02 0.06 -0.44 -0.55 8.40 7.50 3h3vD1 ASP 241 HA 0.01 0.07 0.32 -0.75 4.63 4.28 3h3vD1 ASP 241 HB2 -0.01 0.00 0.00 -0.04 2.71 2.67 3h3vD1 ASP 241 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 3h3vD1 GLN 242 H 0.01 0.35 0.04 -0.55 8.47 8.33 3h3vD1 GLN 242 HA 0.01 -0.06 0.54 -0.75 4.36 4.09 3h3vD1 GLN 242 HB2 0.02 0.14 0.13 -0.04 2.15 2.40 3h3vD1 GLN 242 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 3h3vD1 GLN 242 HG2 0.01 -0.02 0.16 -0.04 2.40 2.50 3h3vD1 GLN 242 HG3 0.01 0.09 0.15 -0.04 2.39 2.59 3h3vD1 GLN 242 HE21 0.00 0.00 0.06 -0.04 6.97 6.99 3h3vD1 GLN 242 HE22 0.01 0.09 0.10 -0.04 7.69 7.84 3h3vD1 VAL 243 H 0.03 0.41 -0.38 -0.55 8.24 7.75 3h3vD1 VAL 243 HA 0.03 0.03 0.28 -0.75 4.13 3.73 3h3vD1 VAL 243 HB 0.05 0.18 -0.07 -0.04 2.12 2.23 3h3vD1 VAL 243 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 3h3vD1 VAL 243 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 3h3vD1 VAL 244 H 0.02 -0.13 -1.42 -0.55 8.24 6.16 3h3vD1 VAL 244 HA 0.06 0.11 0.80 -0.75 4.13 4.34 3h3vD1 VAL 244 HB -0.00 0.25 0.11 -0.04 2.12 2.43 3h3vD1 VAL 244 HG13 -0.06 -0.04 0.00 -0.04 0.97 0.83 3h3vD1 VAL 244 HG23 0.13 0.04 -0.19 -0.04 0.95 0.90 3h3vD1 VAL 245 H 0.00 0.09 0.33 -0.55 8.24 8.12 3h3vD1 VAL 245 HA -0.02 0.15 0.71 -0.75 4.13 4.21 3h3vD1 VAL 245 HB -0.00 -0.08 0.23 -0.04 2.12 2.22 3h3vD1 VAL 245 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 3h3vD1 VAL 245 HG23 -0.02 0.09 -0.13 -0.04 0.95 0.85 3h3vD1 ARG 246 H 0.01 0.39 0.33 -0.55 8.46 8.64 3h3vD1 ARG 246 HA 0.01 0.00 0.38 -0.75 4.34 3.98 3h3vD1 ARG 246 HB2 0.02 0.11 -0.01 -0.04 1.90 1.98 3h3vD1 ARG 246 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 3h3vD1 ARG 246 HG2 0.01 -0.05 0.11 -0.04 1.67 1.70 3h3vD1 ARG 246 HG3 0.01 -0.07 0.15 -0.04 1.67 1.73 3h3vD1 ARG 246 HD2 0.01 0.10 -0.02 -0.04 3.22 3.28 3h3vD1 ARG 246 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 3h3vD1 GLY 247 H 0.02 0.15 -0.82 -0.55 8.43 7.23 3h3vD1 GLY 247 HA2 0.02 0.06 0.24 -0.51 4.01 3.82 3h3vD1 GLY 247 HA3 0.03 0.11 0.05 -0.51 4.01 3.69 3h3vD1 ILE 248 H 0.01 0.39 -0.15 -0.55 8.25 7.94 3h3vD1 ILE 248 HA 0.01 -0.06 0.24 -0.75 4.18 3.61 3h3vD1 ILE 248 HB -0.01 0.09 0.12 -0.04 1.89 2.05 3h3vD1 ILE 248 HG12 -0.00 -0.11 0.11 -0.04 1.49 1.44 3h3vD1 ILE 248 HG13 -0.00 0.38 0.32 -0.04 1.21 1.87 3h3vD1 ILE 248 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.85 3h3vD1 ILE 248 HD13 -0.05 -0.07 0.08 -0.04 0.88 0.79 3h3vD1 ASP 249 H 0.00 0.56 -0.77 -0.55 8.40 7.65 3h3vD1 ASP 249 HA 0.00 0.02 0.52 -0.75 4.63 4.41 3h3vD1 ASP 249 HB2 0.00 -0.03 -0.06 -0.04 2.71 2.58 3h3vD1 ASP 249 HB3 0.00 -0.06 0.17 -0.04 2.70 2.78 3h3vD1 THR 250 H 0.01 0.99 0.28 -0.55 8.28 9.01 3h3vD1 THR 250 HA 0.01 -0.05 0.46 -0.75 4.39 4.05 3h3vD1 THR 250 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 3h3vD1 THR 250 HG23 0.02 0.02 0.03 -0.04 1.22 1.24 3h3vD1 LEU 251 H 0.01 0.54 -0.12 -0.55 8.37 8.25 3h3vD1 LEU 251 HA -0.00 -0.05 0.26 -0.75 4.35 3.81 3h3vD1 LEU 251 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.54 3h3vD1 LEU 251 HB3 0.00 0.18 -0.14 -0.04 1.64 1.64 3h3vD1 LEU 251 HG -0.00 0.06 -0.33 -0.04 1.64 1.32 3h3vD1 LEU 251 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3h3vD1 LEU 251 HD23 -0.00 -0.00 -0.21 -0.04 0.89 0.63 3h3vD1 GLN 252 H 0.00 0.37 -0.88 -0.55 8.47 7.41 3h3vD1 GLN 252 HA -0.00 -0.03 0.51 -0.75 4.36 4.08 3h3vD1 GLN 252 HB2 -0.00 0.20 0.22 -0.04 2.15 2.53 3h3vD1 GLN 252 HB3 0.00 0.22 0.31 -0.04 2.02 2.51 3h3vD1 GLN 252 HG2 -0.00 -0.06 -0.15 -0.04 2.40 2.15 3h3vD1 GLN 252 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 3h3vD1 GLN 252 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3h3vD1 GLN 252 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 3h3vD1 LYS 253 H 0.00 0.50 0.19 -0.55 8.42 8.57 3h3vD1 LYS 253 HA 0.00 -0.04 0.35 -0.75 4.32 3.88 3h3vD1 LYS 253 HB2 0.00 0.21 0.25 -0.04 1.87 2.29 3h3vD1 LYS 253 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 3h3vD1 LYS 253 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 3h3vD1 LYS 253 HG3 0.01 0.07 0.07 -0.04 1.46 1.56 3h3vD1 LYS 253 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 3h3vD1 LYS 253 HD3 0.01 -0.03 0.03 -0.04 1.68 1.66 3h3vD1 LYS 253 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 3h3vD1 LYS 253 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3h3vD1 LYS 254 H -0.00 0.46 -0.43 -0.55 8.42 7.89 3h3vD1 LYS 254 HA -0.01 -0.02 0.46 -0.75 4.32 4.00 3h3vD1 LYS 254 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 3h3vD1 LYS 254 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 3h3vD1 LYS 254 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.35 3h3vD1 LYS 254 HG3 -0.00 0.18 -0.07 -0.04 1.46 1.52 3h3vD1 LYS 254 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 3h3vD1 LYS 254 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 3h3vD1 LYS 254 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3h3vD1 LYS 254 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3h3vD1 VAL 255 H -0.01 0.45 0.08 -0.55 8.24 8.22 3h3vD1 VAL 255 HA -0.01 -0.06 0.32 -0.75 4.13 3.63 3h3vD1 VAL 255 HB -0.00 0.10 0.10 -0.04 2.12 2.27 3h3vD1 VAL 255 HG13 -0.00 -0.03 0.13 -0.04 0.97 1.03 3h3vD1 VAL 255 HG23 -0.01 0.06 0.15 -0.04 0.95 1.12 3h3vD1 ALA 256 H -0.00 0.23 -1.52 -0.55 8.40 6.56 3h3vD1 ALA 256 HA -0.00 0.07 0.78 -0.75 4.34 4.44 3h3vD1 ALA 256 HB3 -0.00 0.09 0.07 -0.04 1.41 1.53 3h3vD1 SER 257 H -0.01 0.78 0.42 -0.55 8.46 9.10 3h3vD1 SER 257 HA -0.01 -0.03 0.43 -0.75 4.49 4.13 3h3vD1 SER 257 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.93 3h3vD1 SER 257 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 3h3vD1 ILE 258 H -0.01 0.58 -0.27 -0.55 8.25 8.00 3h3vD1 ILE 258 HA -0.01 0.03 0.40 -0.75 4.18 3.85 3h3vD1 ILE 258 HB -0.01 0.04 -0.01 -0.04 1.89 1.87 3h3vD1 ILE 258 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.36 3h3vD1 ILE 258 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.13 3h3vD1 ILE 258 HG23 -0.01 -0.00 -0.15 -0.04 0.93 0.72 3h3vD1 ILE 258 HD13 -0.01 0.07 -0.14 -0.04 0.88 0.76 3h3vD1 LEU 259 H -0.01 0.22 -0.32 -0.55 8.37 7.72 3h3vD1 LEU 259 HA -0.00 -0.01 0.39 -0.75 4.35 3.97 3h3vD1 LEU 259 HB2 -0.00 0.16 0.26 -0.04 1.64 2.01 3h3vD1 LEU 259 HB3 -0.00 0.06 0.24 -0.04 1.64 1.90 3h3vD1 LEU 259 HG -0.00 -0.04 -0.03 -0.04 1.64 1.52 3h3vD1 LEU 259 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 3h3vD1 LEU 259 HD23 -0.00 0.00 0.06 -0.04 0.89 0.92 3h3vD1 LEU 260 H -0.00 0.90 0.09 -0.55 8.37 8.82 3h3vD1 LEU 260 HA -0.00 -0.03 0.35 -0.75 4.35 3.91 3h3vD1 LEU 260 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.63 3h3vD1 LEU 260 HB3 -0.01 0.01 0.15 -0.04 1.64 1.76 3h3vD1 LEU 260 HG -0.01 0.03 -0.23 -0.04 1.64 1.40 3h3vD1 LEU 260 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 3h3vD1 LEU 260 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 3h3vD1 ALA 261 H -0.01 0.69 -0.35 -0.55 8.40 8.19 3h3vD1 ALA 261 HA -0.01 -0.07 0.37 -0.75 4.34 3.87 3h3vD1 ALA 261 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 3h3vD1 LEU 262 H -0.01 0.55 -0.09 -0.55 8.37 8.28 3h3vD1 LEU 262 HA -0.00 -0.03 0.34 -0.75 4.35 3.91 3h3vD1 LEU 262 HB2 -0.00 0.17 0.17 -0.04 1.64 1.93 3h3vD1 LEU 262 HB3 -0.00 -0.08 0.03 -0.04 1.64 1.55 3h3vD1 LEU 262 HG -0.00 0.31 0.14 -0.04 1.64 2.04 3h3vD1 LEU 262 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.86 3h3vD1 LEU 262 HD23 -0.00 -0.04 0.01 -0.04 0.89 0.82 3h3vD1 THR 263 H -0.00 0.42 -0.29 -0.55 8.28 7.86 3h3vD1 THR 263 HA -0.00 -0.01 0.40 -0.75 4.39 4.03 3h3vD1 THR 263 HB -0.00 0.32 0.24 -0.04 4.32 4.84 3h3vD1 THR 263 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 3h3vD1 GLN 264 H -0.00 0.45 0.03 -0.55 8.47 8.40 3h3vD1 GLN 264 HA -0.00 -0.03 0.43 -0.75 4.36 4.00 3h3vD1 GLN 264 HB2 -0.01 0.10 0.04 -0.04 2.15 2.24 3h3vD1 GLN 264 HB3 -0.00 -0.06 0.14 -0.04 2.02 2.06 3h3vD1 GLN 264 HG2 -0.00 -0.07 0.06 -0.04 2.40 2.34 3h3vD1 GLN 264 HG3 -0.00 0.17 0.19 -0.04 2.39 2.70 3h3vD1 GLN 264 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 3h3vD1 GLN 264 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 3h3vD1 MET 265 H -0.00 0.39 -0.89 -0.55 8.47 7.42 3h3vD1 MET 265 HA -0.00 0.07 0.79 -0.75 4.52 4.62 3h3vD1 MET 265 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 3h3vD1 MET 265 HB3 -0.00 0.21 0.10 -0.04 2.03 2.30 3h3vD1 MET 265 HG2 -0.00 -0.01 0.07 -0.04 2.63 2.64 3h3vD1 MET 265 HG3 -0.00 -0.05 0.11 -0.04 2.56 2.58 3h3vD1 MET 265 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.01 3h3vD1 ASP 266 H -0.00 0.62 0.07 -0.55 8.40 8.54 3h3vD1 ASP 266 HA -0.00 0.10 0.72 -0.75 4.63 4.70 3h3vD1 ASP 266 HB2 -0.00 0.10 0.27 -0.04 2.71 3.04 3h3vD1 ASP 266 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 3h3vD1 GLN 267 H -0.00 0.32 0.06 -0.55 8.47 8.30 3h3vD1 GLN 267 HA -0.00 0.00 0.32 -0.75 4.36 3.93 3h3vD1 GLN 267 HB2 -0.00 0.06 0.03 -0.04 2.15 2.20 3h3vD1 GLN 267 HB3 -0.00 -0.01 -0.05 -0.04 2.02 1.92 3h3vD1 GLN 267 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 3h3vD1 GLN 267 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.35 3h3vD1 GLN 267 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 3h3vD1 GLN 267 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 3h3vD1 ASP 268 H -0.00 0.07 -0.68 -0.55 8.40 7.24 3h3vD1 ASP 268 HA -0.00 0.15 0.57 -0.75 4.63 4.59 3h3vD1 ASP 268 HB2 -0.00 0.07 -0.01 -0.04 2.71 2.72 3h3vD1 ASP 268 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.66