============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 9 0.840 40.700 25.208 93.491 -99.200 -91.000 TYR 24 0.840 25.157 21.361 97.266 -99.200 -91.000 TYR 29 0.840 15.523 17.968 86.792 -99.200 -91.000 TYR 31 0.840 15.360 19.332 98.105 -99.200 -91.000 PHE 36 1.000 6.210 23.423 89.788 -99.200 -91.000 TYR 37 0.840 3.529 13.741 94.703 -99.200 -91.000 PHE 38 1.000 4.261 16.494 98.812 -99.200 -91.000 HIS 50 0.900 6.701 28.941 100.279 -99.200 -91.000 PHE 51 1.000 10.530 21.722 104.108 -99.200 -91.000 PHE 52 1.000 9.775 18.466 99.884 -99.200 -91.000 TYR 63 0.840 23.087 25.345 91.000 -99.200 -91.000 PHE 79 1.000 28.421 24.294 84.790 -99.200 -91.000 TRP 90 1.040 8.790 13.266 94.296 -99.200 -91.000 TRP6 90 1.020 10.923 12.286 94.545 -99.200 -91.000 HIS 115 0.900 36.828 20.299 106.507 -99.200 -91.000 HIS 125 0.900 39.340 30.638 100.352 -99.200 -91.000 PHE 129 1.000 33.026 28.214 99.464 -99.200 -91.000 HIS 133 0.900 30.442 30.970 102.838 -99.200 -91.000 PHE 134 1.000 28.492 25.332 100.324 -99.200 -91.000 HIS 148 0.900 9.146 20.197 109.295 -99.200 -91.000 HIS 153 0.900 6.017 7.728 114.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hx7A1 MET 1 HA -0.00 -0.09 0.23 -0.75 4.52 3.91 3hx7A1 MET 1 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.13 3hx7A1 MET 1 HB3 0.00 0.00 -0.08 -0.04 2.03 1.91 3hx7A1 MET 1 HG2 0.00 -0.02 -0.02 -0.04 2.63 2.55 3hx7A1 MET 1 HG3 0.00 0.04 0.02 -0.04 2.56 2.58 3hx7A1 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 3hx7A1 SER 2 H 0.00 0.09 0.12 -0.55 8.46 8.13 3hx7A1 SER 2 HA 0.01 0.17 0.87 -0.75 4.49 4.78 3hx7A1 SER 2 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 3hx7A1 SER 2 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 3hx7A1 SER 3 H 0.01 0.21 0.20 -0.55 8.46 8.33 3hx7A1 SER 3 HA -0.00 0.07 0.47 -0.75 4.49 4.28 3hx7A1 SER 3 HB2 0.00 0.10 0.29 -0.04 3.95 4.30 3hx7A1 SER 3 HB3 -0.01 -0.32 0.08 -0.04 3.93 3.64 3hx7A1 GLN 4 H -0.00 0.15 0.21 -0.55 8.47 8.28 3hx7A1 GLN 4 HA -0.00 0.14 0.46 -0.75 4.36 4.21 3hx7A1 GLN 4 HB2 -0.00 0.01 0.16 -0.04 2.15 2.28 3hx7A1 GLN 4 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.14 3hx7A1 GLN 4 HG2 -0.01 -0.05 -0.10 -0.04 2.40 2.21 3hx7A1 GLN 4 HG3 -0.00 0.02 -0.16 -0.04 2.39 2.21 3hx7A1 GLN 4 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 3hx7A1 GLN 4 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.65 3hx7A1 ILE 5 H -0.01 -0.13 -0.51 -0.55 8.25 7.05 3hx7A1 ILE 5 HA -0.01 0.25 0.92 -0.75 4.18 4.59 3hx7A1 ILE 5 HB -0.02 0.04 0.07 -0.04 1.89 1.93 3hx7A1 ILE 5 HG12 -0.03 -0.16 -0.01 -0.04 1.49 1.25 3hx7A1 ILE 5 HG13 -0.04 0.12 -0.50 -0.04 1.21 0.75 3hx7A1 ILE 5 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3hx7A1 ILE 5 HD13 -0.05 0.06 -0.04 -0.04 0.88 0.81 3hx7A1 ARG 6 H -0.00 0.08 -0.17 -0.55 8.46 7.82 3hx7A1 ARG 6 HA -0.02 0.31 0.53 -0.75 4.34 4.41 3hx7A1 ARG 6 HB2 0.02 -0.09 0.21 -0.04 1.90 2.00 3hx7A1 ARG 6 HB3 0.02 0.01 0.10 -0.04 1.80 1.89 3hx7A1 ARG 6 HG2 0.10 -0.12 -0.06 -0.04 1.67 1.54 3hx7A1 ARG 6 HG3 0.13 0.10 0.00 -0.04 1.67 1.86 3hx7A1 ARG 6 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 3hx7A1 ARG 6 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 3hx7A1 GLN 7 H 0.01 0.30 0.20 -0.55 8.47 8.43 3hx7A1 GLN 7 HA 0.03 0.01 0.56 -0.75 4.36 4.21 3hx7A1 GLN 7 HB2 0.01 0.17 -0.18 -0.04 2.15 2.10 3hx7A1 GLN 7 HB3 0.01 0.01 0.05 -0.04 2.02 2.06 3hx7A1 GLN 7 HG2 0.02 -0.03 -0.16 -0.04 2.40 2.20 3hx7A1 GLN 7 HG3 0.02 -0.03 0.08 -0.04 2.39 2.41 3hx7A1 GLN 7 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 3hx7A1 GLN 7 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 3hx7A1 ASN 8 H 0.03 0.15 0.11 -0.55 8.53 8.29 3hx7A1 ASN 8 HA 0.04 0.03 0.34 -0.75 4.76 4.41 3hx7A1 ASN 8 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 3hx7A1 ASN 8 HB3 0.05 0.15 0.01 -0.04 2.79 2.95 3hx7A1 ASN 8 HD21 0.03 0.34 0.13 -0.04 7.03 7.49 3hx7A1 ASN 8 HD22 0.03 -0.09 0.11 -0.04 7.74 7.75 3hx7A1 TYR 9 H 0.11 0.12 -0.30 -0.55 8.29 7.67 3hx7A1 TYR 9 HA -0.04 0.11 0.86 -0.75 4.56 4.73 3hx7A1 TYR 9 HB2 -0.06 0.13 -0.10 -0.04 3.06 3.00 3hx7A1 TYR 9 HB3 -0.05 -0.01 0.07 -0.04 2.98 2.96 3hx7A1 TYR 9 HD2 -0.07 0.03 -0.05 -0.04 7.15 7.02 3hx7A1 TYR 9 HE2 -0.10 -0.06 -0.04 -0.04 6.85 6.61 3hx7A1 SER 10 H -0.11 0.18 0.02 -0.55 8.46 8.00 3hx7A1 SER 10 HA -0.09 0.15 0.52 -0.75 4.49 4.32 3hx7A1 SER 10 HB2 -0.09 -0.06 0.13 -0.04 3.95 3.89 3hx7A1 SER 10 HB3 -0.07 0.18 0.10 -0.04 3.93 4.11 3hx7A1 THR 11 H -0.10 0.22 0.20 -0.55 8.28 8.04 3hx7A1 THR 11 HA -0.18 0.13 0.45 -0.75 4.39 4.04 3hx7A1 THR 11 HB -0.07 0.04 0.08 -0.04 4.32 4.33 3hx7A1 THR 11 HG23 -0.05 0.04 0.06 -0.04 1.22 1.23 3hx7A1 ASP 12 H -0.11 0.09 -0.15 -0.55 8.40 7.67 3hx7A1 ASP 12 HA -0.08 0.12 0.37 -0.75 4.63 4.28 3hx7A1 ASP 12 HB2 -0.08 -0.04 0.01 -0.04 2.71 2.56 3hx7A1 ASP 12 HB3 -0.06 0.06 -0.08 -0.04 2.70 2.59 3hx7A1 VAL 13 H -0.20 0.10 -0.33 -0.55 8.24 7.27 3hx7A1 VAL 13 HA -0.11 0.08 0.43 -0.75 4.13 3.78 3hx7A1 VAL 13 HB -0.45 0.14 0.08 -0.04 2.12 1.84 3hx7A1 VAL 13 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 3hx7A1 VAL 13 HG23 -0.09 -0.00 -0.04 -0.04 0.95 0.77 3hx7A1 GLU 14 H -0.45 0.40 -0.18 -0.55 8.60 7.82 3hx7A1 GLU 14 HA -0.14 0.01 0.28 -0.75 4.29 3.69 3hx7A1 GLU 14 HB2 -0.39 0.09 0.08 -0.04 2.09 1.82 3hx7A1 GLU 14 HB3 -0.17 0.13 0.18 -0.04 1.99 2.08 3hx7A1 GLU 14 HG2 -0.05 0.06 -0.10 -0.04 2.34 2.22 3hx7A1 GLU 14 HG3 0.06 -0.09 0.08 -0.04 2.34 2.35 3hx7A1 ALA 15 H -0.12 0.53 -0.24 -0.55 8.40 8.02 3hx7A1 ALA 15 HA -0.06 0.04 0.43 -0.75 4.34 4.00 3hx7A1 ALA 15 HB3 -0.06 0.03 0.11 -0.04 1.41 1.46 3hx7A1 ALA 16 H -0.07 0.54 -0.08 -0.55 8.40 8.25 3hx7A1 ALA 16 HA -0.02 0.00 0.40 -0.75 4.34 3.97 3hx7A1 ALA 16 HB3 -0.03 0.01 0.11 -0.04 1.41 1.47 3hx7A1 VAL 17 H -0.04 0.55 -0.37 -0.55 8.24 7.82 3hx7A1 VAL 17 HA -0.00 0.01 0.43 -0.75 4.13 3.81 3hx7A1 VAL 17 HB 0.00 0.16 0.15 -0.04 2.12 2.38 3hx7A1 VAL 17 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.78 3hx7A1 VAL 17 HG23 0.04 0.13 -0.07 -0.04 0.95 1.00 3hx7A1 ASN 18 H -0.05 0.62 0.06 -0.55 8.53 8.62 3hx7A1 ASN 18 HA -0.11 -0.05 0.39 -0.75 4.76 4.24 3hx7A1 ASN 18 HB2 -0.07 0.13 0.28 -0.04 2.88 3.18 3hx7A1 ASN 18 HB3 -0.11 0.10 0.12 -0.04 2.79 2.85 3hx7A1 ASN 18 HD21 -0.09 0.44 0.14 -0.04 7.03 7.47 3hx7A1 ASN 18 HD22 -0.08 -0.04 0.04 -0.04 7.74 7.62 3hx7A1 SER 19 H -0.03 0.65 -0.17 -0.55 8.46 8.36 3hx7A1 SER 19 HA -0.01 0.01 0.44 -0.75 4.49 4.19 3hx7A1 SER 19 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 3hx7A1 SER 19 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 3hx7A1 LEU 20 H 0.02 0.55 -0.21 -0.55 8.37 8.18 3hx7A1 LEU 20 HA 0.08 -0.01 0.53 -0.75 4.35 4.20 3hx7A1 LEU 20 HB2 0.05 0.06 0.14 -0.04 1.64 1.85 3hx7A1 LEU 20 HB3 0.05 0.11 0.19 -0.04 1.64 1.94 3hx7A1 LEU 20 HG 0.36 -0.05 -0.10 -0.04 1.64 1.81 3hx7A1 LEU 20 HD13 0.12 -0.01 -0.00 -0.04 0.93 0.99 3hx7A1 LEU 20 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 3hx7A1 VAL 21 H 0.05 0.61 -0.14 -0.55 8.24 8.22 3hx7A1 VAL 21 HA 0.21 -0.02 0.49 -0.75 4.13 4.06 3hx7A1 VAL 21 HB -0.01 0.26 0.21 -0.04 2.12 2.54 3hx7A1 VAL 21 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.92 3hx7A1 VAL 21 HG23 0.04 0.05 -0.02 -0.04 0.95 0.98 3hx7A1 ASN 22 H 0.05 0.50 -0.13 -0.55 8.53 8.40 3hx7A1 ASN 22 HA 0.05 0.01 0.45 -0.75 4.76 4.52 3hx7A1 ASN 22 HB2 0.03 0.05 0.15 -0.04 2.88 3.07 3hx7A1 ASN 22 HB3 0.03 0.17 0.19 -0.04 2.79 3.14 3hx7A1 ASN 22 HD21 0.04 0.28 -0.09 -0.04 7.03 7.22 3hx7A1 ASN 22 HD22 0.05 -0.06 0.01 -0.04 7.74 7.70 3hx7A1 LEU 23 H 0.07 0.48 -0.10 -0.55 8.37 8.27 3hx7A1 LEU 23 HA 0.02 0.01 0.41 -0.75 4.35 4.03 3hx7A1 LEU 23 HB2 0.02 0.09 0.17 -0.04 1.64 1.88 3hx7A1 LEU 23 HB3 0.01 0.16 0.14 -0.04 1.64 1.90 3hx7A1 LEU 23 HG -0.11 -0.04 -0.04 -0.04 1.64 1.40 3hx7A1 LEU 23 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3hx7A1 LEU 23 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.80 3hx7A1 TYR 24 H 0.25 0.40 -0.47 -0.55 8.29 7.91 3hx7A1 TYR 24 HA 0.16 0.01 0.59 -0.75 4.56 4.56 3hx7A1 TYR 24 HB2 0.20 0.14 0.23 -0.04 3.06 3.59 3hx7A1 TYR 24 HB3 0.37 -0.01 0.05 -0.04 2.98 3.36 3hx7A1 TYR 24 HD2 0.12 0.14 0.05 -0.04 7.15 7.42 3hx7A1 TYR 24 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 3hx7A1 LEU 25 H 0.16 0.61 0.03 -0.55 8.37 8.62 3hx7A1 LEU 25 HA 0.10 -0.01 0.44 -0.75 4.35 4.13 3hx7A1 LEU 25 HB2 -0.01 0.14 0.30 -0.04 1.64 2.03 3hx7A1 LEU 25 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.54 3hx7A1 LEU 25 HG -0.66 0.02 0.08 -0.04 1.64 1.04 3hx7A1 LEU 25 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 3hx7A1 LEU 25 HD23 -0.61 -0.02 0.03 -0.04 0.89 0.26 3hx7A1 GLN 26 H 0.09 0.72 -0.07 -0.55 8.47 8.66 3hx7A1 GLN 26 HA 0.16 0.07 0.31 -0.75 4.36 4.15 3hx7A1 GLN 26 HB2 0.07 -0.03 0.10 -0.04 2.15 2.26 3hx7A1 GLN 26 HB3 0.05 0.09 0.13 -0.04 2.02 2.25 3hx7A1 GLN 26 HG2 0.04 -0.05 -0.27 -0.04 2.40 2.08 3hx7A1 GLN 26 HG3 0.11 0.16 -0.05 -0.04 2.39 2.57 3hx7A1 GLN 26 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.87 3hx7A1 GLN 26 HE22 0.03 -0.04 -0.13 -0.04 7.69 7.51 3hx7A1 ALA 27 H 0.07 0.44 -0.25 -0.55 8.40 8.11 3hx7A1 ALA 27 HA -0.09 -0.03 0.42 -0.75 4.34 3.89 3hx7A1 ALA 27 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 3hx7A1 SER 28 H 0.23 0.61 -0.19 -0.55 8.46 8.56 3hx7A1 SER 28 HA 0.31 -0.01 0.45 -0.75 4.49 4.48 3hx7A1 SER 28 HB2 0.38 0.02 0.07 -0.04 3.95 4.38 3hx7A1 SER 28 HB3 0.29 0.17 0.21 -0.04 3.93 4.56 3hx7A1 TYR 29 H 0.26 0.57 -0.15 -0.55 8.29 8.42 3hx7A1 TYR 29 HA 0.10 -0.04 0.37 -0.75 4.56 4.24 3hx7A1 TYR 29 HB2 0.06 0.11 0.16 -0.04 3.06 3.35 3hx7A1 TYR 29 HB3 0.05 0.15 0.18 -0.04 2.98 3.32 3hx7A1 TYR 29 HD2 0.07 0.11 0.02 -0.04 7.15 7.30 3hx7A1 TYR 29 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.83 3hx7A1 THR 30 H 0.07 0.72 0.03 -0.55 8.28 8.55 3hx7A1 THR 30 HA -0.01 -0.06 0.43 -0.75 4.39 4.00 3hx7A1 THR 30 HB -0.35 0.16 0.14 -0.04 4.32 4.23 3hx7A1 THR 30 HG23 -0.34 -0.04 -0.06 -0.04 1.22 0.75 3hx7A1 TYR 31 H -0.07 0.61 -0.29 -0.55 8.29 7.99 3hx7A1 TYR 31 HA -0.18 -0.06 0.48 -0.75 4.56 4.06 3hx7A1 TYR 31 HB2 0.05 0.17 0.16 -0.04 3.06 3.39 3hx7A1 TYR 31 HB3 0.03 0.12 0.04 -0.04 2.98 3.13 3hx7A1 TYR 31 HD2 0.09 -0.01 -0.09 -0.04 7.15 7.10 3hx7A1 TYR 31 HE2 0.11 -0.05 -0.04 -0.04 6.85 6.84 3hx7A1 LEU 32 H 0.20 0.58 -0.01 -0.55 8.37 8.59 3hx7A1 LEU 32 HA 0.21 -0.01 0.42 -0.75 4.35 4.21 3hx7A1 LEU 32 HB2 0.26 0.01 0.13 -0.04 1.64 2.00 3hx7A1 LEU 32 HB3 0.33 0.19 0.24 -0.04 1.64 2.36 3hx7A1 LEU 32 HG 0.37 -0.03 -0.17 -0.04 1.64 1.78 3hx7A1 LEU 32 HD13 0.42 -0.02 0.06 -0.04 0.93 1.35 3hx7A1 LEU 32 HD23 0.29 -0.01 -0.00 -0.04 0.89 1.13 3hx7A1 SER 33 H 0.12 0.54 -0.14 -0.55 8.46 8.44 3hx7A1 SER 33 HA 0.26 0.01 0.40 -0.75 4.49 4.40 3hx7A1 SER 33 HB2 0.10 0.01 0.12 -0.04 3.95 4.13 3hx7A1 SER 33 HB3 0.29 0.12 0.20 -0.04 3.93 4.50 3hx7A1 LEU 34 H -0.20 0.66 0.00 -0.55 8.37 8.29 3hx7A1 LEU 34 HA -0.45 -0.08 0.31 -0.75 4.35 3.37 3hx7A1 LEU 34 HB2 -0.66 0.18 0.22 -0.04 1.64 1.33 3hx7A1 LEU 34 HB3 -1.21 -0.03 -0.01 -0.04 1.64 0.35 3hx7A1 LEU 34 HG -2.83 -0.03 0.01 -0.04 1.64 -1.25 3hx7A1 LEU 34 HD13 -1.20 0.01 -0.05 -0.04 0.93 -0.36 3hx7A1 LEU 34 HD23 -1.00 -0.03 0.00 -0.04 0.89 -0.17 3hx7A1 GLY 35 H 0.07 0.62 -0.46 -0.55 8.43 8.11 3hx7A1 GLY 35 HA2 0.18 0.00 0.40 -0.51 4.01 4.08 3hx7A1 GLY 35 HA3 -0.00 0.07 0.27 -0.51 4.01 3.83 3hx7A1 PHE 36 H 0.26 0.58 0.01 -0.55 8.34 8.64 3hx7A1 PHE 36 HA 0.14 0.02 0.47 -0.75 4.62 4.50 3hx7A1 PHE 36 HB2 0.13 0.14 0.18 -0.04 3.15 3.57 3hx7A1 PHE 36 HB3 0.10 -0.06 0.06 -0.04 3.06 3.12 3hx7A1 PHE 36 HD2 0.10 0.10 0.05 -0.04 7.28 7.49 3hx7A1 PHE 36 HE2 0.08 -0.01 -0.00 -0.04 7.38 7.40 3hx7A1 PHE 36 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.32 3hx7A1 TYR 37 H 0.38 0.59 -0.19 -0.55 8.29 8.52 3hx7A1 TYR 37 HA 0.09 0.02 0.40 -0.75 4.56 4.32 3hx7A1 TYR 37 HB2 0.28 0.08 0.04 -0.04 3.06 3.42 3hx7A1 TYR 37 HB3 0.14 0.13 0.11 -0.04 2.98 3.32 3hx7A1 TYR 37 HD2 -0.65 0.16 -0.06 -0.04 7.15 6.56 3hx7A1 TYR 37 HE2 -0.45 0.08 0.01 -0.04 6.85 6.45 3hx7A1 PHE 38 H 0.45 0.51 -0.12 -0.55 8.34 8.63 3hx7A1 PHE 38 HA 0.10 0.01 0.38 -0.75 4.62 4.36 3hx7A1 PHE 38 HB2 0.21 0.20 0.04 -0.04 3.15 3.56 3hx7A1 PHE 38 HB3 0.15 -0.03 0.06 -0.04 3.06 3.20 3hx7A1 PHE 38 HD2 0.17 0.20 0.03 -0.04 7.28 7.64 3hx7A1 PHE 38 HE2 0.05 -0.05 -0.06 -0.04 7.38 7.27 3hx7A1 PHE 38 HZ 0.17 -0.02 -0.39 -0.04 7.32 7.05 3hx7A1 ASP 39 H 0.16 0.26 -0.84 -0.55 8.40 7.44 3hx7A1 ASP 39 HA 0.10 -0.01 0.51 -0.75 4.63 4.47 3hx7A1 ASP 39 HB2 0.05 0.02 0.03 -0.04 2.71 2.77 3hx7A1 ASP 39 HB3 0.20 0.21 0.12 -0.04 2.70 3.19 3hx7A1 ARG 40 H -0.03 0.54 -0.10 -0.55 8.46 8.32 3hx7A1 ARG 40 HA 0.01 0.02 0.48 -0.75 4.34 4.10 3hx7A1 ARG 40 HB2 -0.27 0.22 0.24 -0.04 1.90 2.05 3hx7A1 ARG 40 HB3 -0.13 -0.21 0.05 -0.04 1.80 1.47 3hx7A1 ARG 40 HG2 -0.04 -0.05 0.09 -0.04 1.67 1.63 3hx7A1 ARG 40 HG3 -0.02 0.14 0.14 -0.04 1.67 1.90 3hx7A1 ARG 40 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 3hx7A1 ARG 40 HD3 -0.36 0.04 0.14 -0.04 3.22 2.99 3hx7A1 ASP 41 H -0.00 0.16 0.23 -0.55 8.40 8.23 3hx7A1 ASP 41 HA 0.00 0.11 0.40 -0.75 4.63 4.39 3hx7A1 ASP 41 HB2 0.00 0.04 0.11 -0.04 2.71 2.81 3hx7A1 ASP 41 HB3 0.01 0.03 0.18 -0.04 2.70 2.87 3hx7A1 ASP 42 H -0.06 0.02 -0.43 -0.55 8.40 7.38 3hx7A1 ASP 42 HA -0.03 0.20 0.70 -0.75 4.63 4.75 3hx7A1 ASP 42 HB2 -0.05 0.03 0.10 -0.04 2.71 2.75 3hx7A1 ASP 42 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.65 3hx7A1 VAL 43 H -0.08 0.43 -0.28 -0.55 8.24 7.76 3hx7A1 VAL 43 HA -0.06 0.12 0.78 -0.75 4.13 4.22 3hx7A1 VAL 43 HB -0.17 0.12 0.12 -0.04 2.12 2.15 3hx7A1 VAL 43 HG13 -0.10 -0.04 -0.06 -0.04 0.97 0.73 3hx7A1 VAL 43 HG23 -0.67 -0.03 -0.10 -0.04 0.95 0.12 3hx7A1 ALA 44 H -0.00 0.59 0.04 -0.55 8.40 8.48 3hx7A1 ALA 44 HA 0.05 0.04 0.28 -0.75 4.34 3.95 3hx7A1 ALA 44 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 3hx7A1 LEU 45 H 0.16 0.61 -0.05 -0.55 8.37 8.54 3hx7A1 LEU 45 HA 0.08 0.17 0.90 -0.75 4.35 4.75 3hx7A1 LEU 45 HB2 0.39 0.01 0.15 -0.04 1.64 2.15 3hx7A1 LEU 45 HB3 0.11 -0.21 0.14 -0.04 1.64 1.64 3hx7A1 LEU 45 HG 0.19 0.25 -0.39 -0.04 1.64 1.65 3hx7A1 LEU 45 HD13 0.33 -0.02 0.03 -0.04 0.93 1.23 3hx7A1 LEU 45 HD23 0.08 0.05 0.07 -0.04 0.89 1.04 3hx7A1 GLU 46 H 0.05 0.28 -0.05 -0.55 8.60 8.35 3hx7A1 GLU 46 HA 0.07 0.10 0.35 -0.75 4.29 4.05 3hx7A1 GLU 46 HB2 0.03 0.07 0.11 -0.04 2.09 2.26 3hx7A1 GLU 46 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 3hx7A1 GLU 46 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.23 3hx7A1 GLU 46 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 3hx7A1 GLY 47 H 0.02 0.10 -0.21 -0.55 8.43 7.79 3hx7A1 GLY 47 HA2 0.01 0.09 0.32 -0.51 4.01 3.91 3hx7A1 GLY 47 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 3hx7A1 VAL 48 H -0.06 0.11 -0.06 -0.55 8.24 7.68 3hx7A1 VAL 48 HA -0.23 0.01 0.31 -0.75 4.13 3.46 3hx7A1 VAL 48 HB -0.41 0.11 0.07 -0.04 2.12 1.85 3hx7A1 VAL 48 HG13 -0.74 -0.00 -0.01 -0.04 0.97 0.18 3hx7A1 VAL 48 HG23 -0.22 -0.01 0.08 -0.04 0.95 0.75 3hx7A1 SER 49 H 0.10 0.49 -0.41 -0.55 8.46 8.10 3hx7A1 SER 49 HA 0.26 0.07 0.44 -0.75 4.49 4.50 3hx7A1 SER 49 HB2 0.21 -0.05 -0.17 -0.04 3.95 3.91 3hx7A1 SER 49 HB3 0.11 0.05 0.10 -0.04 3.93 4.15 3hx7A1 HIS 50 H 0.15 0.68 0.05 -0.55 8.41 8.74 3hx7A1 HIS 50 HA -0.02 -0.03 0.33 -0.75 4.63 4.16 3hx7A1 HIS 50 HB2 -0.00 0.05 0.15 -0.04 3.26 3.42 3hx7A1 HIS 50 HB3 -0.00 0.09 0.14 -0.04 3.20 3.38 3hx7A1 HIS 50 HD2 0.00 0.01 -0.09 -0.04 6.97 6.84 3hx7A1 HIS 50 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.69 3hx7A1 PHE 51 H 0.10 0.44 -0.28 -0.55 8.34 8.04 3hx7A1 PHE 51 HA -0.26 -0.00 0.37 -0.75 4.62 3.98 3hx7A1 PHE 51 HB2 -0.30 0.00 0.07 -0.04 3.15 2.88 3hx7A1 PHE 51 HB3 -0.57 0.19 0.20 -0.04 3.06 2.83 3hx7A1 PHE 51 HD2 -0.88 0.02 -0.01 -0.04 7.28 6.37 3hx7A1 PHE 51 HE2 -0.29 -0.01 -0.03 -0.04 7.38 7.01 3hx7A1 PHE 51 HZ -0.10 -0.00 -0.06 -0.04 7.32 7.12 3hx7A1 PHE 52 H -0.07 0.53 -0.03 -0.55 8.34 8.21 3hx7A1 PHE 52 HA -0.44 -0.06 0.33 -0.75 4.62 3.70 3hx7A1 PHE 52 HB2 -0.01 0.15 0.01 -0.04 3.15 3.27 3hx7A1 PHE 52 HB3 0.02 0.04 0.03 -0.04 3.06 3.12 3hx7A1 PHE 52 HD2 0.01 0.08 -0.02 -0.04 7.28 7.31 3hx7A1 PHE 52 HE2 -0.12 -0.04 -0.04 -0.04 7.38 7.13 3hx7A1 PHE 52 HZ 0.01 -0.05 -0.26 -0.04 7.32 6.97 3hx7A1 ARG 53 H -0.04 0.58 -0.18 -0.55 8.46 8.27 3hx7A1 ARG 53 HA -0.02 0.03 0.41 -0.75 4.34 4.01 3hx7A1 ARG 53 HB2 -0.15 0.07 0.13 -0.04 1.90 1.92 3hx7A1 ARG 53 HB3 -0.08 -0.06 0.03 -0.04 1.80 1.65 3hx7A1 ARG 53 HG2 -0.13 -0.07 0.01 -0.04 1.67 1.44 3hx7A1 ARG 53 HG3 -0.05 0.19 -0.19 -0.04 1.67 1.58 3hx7A1 ARG 53 HD2 -0.32 0.00 -0.11 -0.04 3.22 2.75 3hx7A1 ARG 53 HD3 -0.07 -0.02 -0.06 -0.04 3.22 3.03 3hx7A1 GLU 54 H -0.31 0.64 -0.09 -0.55 8.60 8.29 3hx7A1 GLU 54 HA -0.19 -0.01 0.41 -0.75 4.29 3.75 3hx7A1 GLU 54 HB2 -0.38 0.21 0.23 -0.04 2.09 2.11 3hx7A1 GLU 54 HB3 -0.24 -0.08 0.02 -0.04 1.99 1.64 3hx7A1 GLU 54 HG2 -0.31 -0.07 0.05 -0.04 2.34 1.97 3hx7A1 GLU 54 HG3 -0.70 0.20 0.13 -0.04 2.34 1.93 3hx7A1 LEU 55 H -0.48 0.57 0.01 -0.55 8.37 7.92 3hx7A1 LEU 55 HA -0.39 -0.03 0.37 -0.75 4.35 3.55 3hx7A1 LEU 55 HB2 -0.82 0.11 0.14 -0.04 1.64 1.03 3hx7A1 LEU 55 HB3 -1.42 -0.04 0.01 -0.04 1.64 0.16 3hx7A1 LEU 55 HG -1.05 0.10 0.02 -0.04 1.64 0.67 3hx7A1 LEU 55 HD13 -0.89 -0.01 -0.05 -0.04 0.93 -0.06 3hx7A1 LEU 55 HD23 -0.42 -0.02 0.02 -0.04 0.89 0.42 3hx7A1 ALA 56 H -0.14 0.48 -0.59 -0.55 8.40 7.60 3hx7A1 ALA 56 HA 0.19 -0.01 0.45 -0.75 4.34 4.22 3hx7A1 ALA 56 HB3 0.11 0.10 0.10 -0.04 1.41 1.68 3hx7A1 GLU 57 H -0.07 0.45 -0.03 -0.55 8.60 8.40 3hx7A1 GLU 57 HA -0.02 -0.00 0.45 -0.75 4.29 3.97 3hx7A1 GLU 57 HB2 -0.05 0.06 0.18 -0.04 2.09 2.24 3hx7A1 GLU 57 HB3 -0.08 0.07 0.12 -0.04 1.99 2.07 3hx7A1 GLU 57 HG2 -0.04 -0.00 0.03 -0.04 2.34 2.29 3hx7A1 GLU 57 HG3 -0.05 -0.06 0.08 -0.04 2.34 2.27 3hx7A1 GLU 58 H -0.10 0.46 -0.24 -0.55 8.60 8.18 3hx7A1 GLU 58 HA -0.07 0.04 0.50 -0.75 4.29 4.01 3hx7A1 GLU 58 HB2 -0.10 0.16 0.15 -0.04 2.09 2.26 3hx7A1 GLU 58 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.86 3hx7A1 GLU 58 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.17 3hx7A1 GLU 58 HG3 -0.14 0.16 -0.06 -0.04 2.34 2.26 3hx7A1 LYS 59 H 0.04 0.57 -0.04 -0.55 8.42 8.44 3hx7A1 LYS 59 HA 0.28 -0.01 0.47 -0.75 4.32 4.31 3hx7A1 LYS 59 HB2 0.25 0.13 0.14 -0.04 1.87 2.35 3hx7A1 LYS 59 HB3 0.40 0.03 0.12 -0.04 1.79 2.29 3hx7A1 LYS 59 HG2 0.17 0.34 0.11 -0.04 1.46 2.04 3hx7A1 LYS 59 HG3 0.43 -0.03 -0.13 -0.04 1.46 1.69 3hx7A1 LYS 59 HD2 0.25 -0.02 0.01 -0.04 1.69 1.89 3hx7A1 LYS 59 HD3 0.41 -0.05 0.01 -0.04 1.68 2.00 3hx7A1 LYS 59 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.98 3hx7A1 LYS 59 HE3 0.19 0.01 -0.02 -0.04 2.99 3.13 3hx7A1 ARG 60 H -0.03 0.34 -0.43 -0.55 8.46 7.79 3hx7A1 ARG 60 HA -0.88 0.01 0.41 -0.75 4.34 3.13 3hx7A1 ARG 60 HB2 -0.02 0.12 0.15 -0.04 1.90 2.11 3hx7A1 ARG 60 HB3 -0.12 0.16 0.18 -0.04 1.80 1.99 3hx7A1 ARG 60 HG2 -0.18 -0.04 -0.07 -0.04 1.67 1.33 3hx7A1 ARG 60 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 3hx7A1 ARG 60 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 3hx7A1 ARG 60 HD3 0.05 0.02 -0.00 -0.04 3.22 3.25 3hx7A1 GLU 61 H -0.14 0.54 -0.04 -0.55 8.60 8.40 3hx7A1 GLU 61 HA -0.15 -0.02 0.38 -0.75 4.29 3.76 3hx7A1 GLU 61 HB2 -0.10 0.16 0.23 -0.04 2.09 2.34 3hx7A1 GLU 61 HB3 -0.11 -0.05 0.06 -0.04 1.99 1.85 3hx7A1 GLU 61 HG2 -0.07 -0.05 0.06 -0.04 2.34 2.23 3hx7A1 GLU 61 HG3 -0.09 0.06 0.12 -0.04 2.34 2.39 3hx7A1 GLY 62 H -0.12 0.46 -0.39 -0.55 8.43 7.84 3hx7A1 GLY 62 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 3hx7A1 GLY 62 HA3 -0.15 0.07 0.31 -0.51 4.01 3.73 3hx7A1 TYR 63 H -0.25 0.59 0.04 -0.55 8.29 8.12 3hx7A1 TYR 63 HA -0.03 0.01 0.56 -0.75 4.56 4.35 3hx7A1 TYR 63 HB2 0.12 -0.08 0.14 -0.04 3.06 3.21 3hx7A1 TYR 63 HB3 0.16 0.01 0.15 -0.04 2.98 3.26 3hx7A1 TYR 63 HD2 0.16 -0.04 -0.32 -0.04 7.15 6.90 3hx7A1 TYR 63 HE2 0.08 -0.02 -0.04 -0.04 6.85 6.82 3hx7A1 GLU 64 H -0.30 0.60 -0.20 -0.55 8.60 8.15 3hx7A1 GLU 64 HA 0.17 0.00 0.42 -0.75 4.29 4.13 3hx7A1 GLU 64 HB2 -0.10 0.11 0.14 -0.04 2.09 2.19 3hx7A1 GLU 64 HB3 0.00 -0.06 0.02 -0.04 1.99 1.92 3hx7A1 GLU 64 HG2 0.09 -0.08 0.02 -0.04 2.34 2.32 3hx7A1 GLU 64 HG3 -0.31 0.31 -0.04 -0.04 2.34 2.27 3hx7A1 ARG 65 H 0.02 0.54 -0.25 -0.55 8.46 8.22 3hx7A1 ARG 65 HA 0.07 0.01 0.46 -0.75 4.34 4.12 3hx7A1 ARG 65 HB2 -0.03 0.22 0.18 -0.04 1.90 2.24 3hx7A1 ARG 65 HB3 0.27 0.09 0.13 -0.04 1.80 2.25 3hx7A1 ARG 65 HG2 0.22 -0.08 -0.04 -0.04 1.67 1.73 3hx7A1 ARG 65 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 3hx7A1 ARG 65 HD2 -0.59 -0.02 -0.04 -0.04 3.22 2.53 3hx7A1 ARG 65 HD3 -0.79 -0.03 -0.00 -0.04 3.22 2.35 3hx7A1 LEU 66 H 0.18 0.52 -0.08 -0.55 8.37 8.45 3hx7A1 LEU 66 HA 0.17 -0.00 0.39 -0.75 4.35 4.15 3hx7A1 LEU 66 HB2 0.08 0.09 0.21 -0.04 1.64 1.98 3hx7A1 LEU 66 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 3hx7A1 LEU 66 HG -0.07 -0.01 0.01 -0.04 1.64 1.52 3hx7A1 LEU 66 HD13 -0.29 0.03 -0.15 -0.04 0.93 0.47 3hx7A1 LEU 66 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3hx7A1 LEU 67 H 0.12 0.57 -0.28 -0.55 8.37 8.23 3hx7A1 LEU 67 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 3hx7A1 LEU 67 HB2 0.13 0.13 0.11 -0.04 1.64 1.97 3hx7A1 LEU 67 HB3 0.11 -0.06 0.00 -0.04 1.64 1.65 3hx7A1 LEU 67 HG 0.20 0.31 0.10 -0.04 1.64 2.21 3hx7A1 LEU 67 HD13 0.37 -0.02 -0.06 -0.04 0.93 1.17 3hx7A1 LEU 67 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.78 3hx7A1 LYS 68 H 0.05 0.49 -0.15 -0.55 8.42 8.26 3hx7A1 LYS 68 HA -0.00 0.01 0.45 -0.75 4.32 4.02 3hx7A1 LYS 68 HB2 0.04 0.16 0.23 -0.04 1.87 2.25 3hx7A1 LYS 68 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 3hx7A1 LYS 68 HG2 0.01 -0.05 0.05 -0.04 1.46 1.44 3hx7A1 LYS 68 HG3 0.03 0.03 0.09 -0.04 1.46 1.57 3hx7A1 LYS 68 HD2 0.02 0.08 -0.09 -0.04 1.69 1.66 3hx7A1 LYS 68 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3hx7A1 LYS 68 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3hx7A1 LYS 68 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3hx7A1 MET 69 H -0.07 0.54 -0.19 -0.55 8.47 8.20 3hx7A1 MET 69 HA -0.25 0.02 0.37 -0.75 4.52 3.91 3hx7A1 MET 69 HB2 -0.68 0.04 0.08 -0.04 2.15 1.55 3hx7A1 MET 69 HB3 -0.52 0.12 0.11 -0.04 2.03 1.70 3hx7A1 MET 69 HG2 -0.68 -0.03 0.01 -0.04 2.63 1.89 3hx7A1 MET 69 HG3 -1.92 -0.02 -0.03 -0.04 2.56 0.55 3hx7A1 MET 69 HE3 -0.36 -0.00 -0.05 -0.04 2.10 1.65 3hx7A1 GLN 70 H -0.14 0.53 -0.23 -0.55 8.47 8.09 3hx7A1 GLN 70 HA -0.17 -0.06 0.34 -0.75 4.36 3.72 3hx7A1 GLN 70 HB2 -0.05 0.05 0.06 -0.04 2.15 2.17 3hx7A1 GLN 70 HB3 -0.05 0.26 0.16 -0.04 2.02 2.35 3hx7A1 GLN 70 HG2 -0.05 -0.05 -0.27 -0.04 2.40 1.99 3hx7A1 GLN 70 HG3 -0.02 0.01 -0.54 -0.04 2.39 1.79 3hx7A1 GLN 70 HE21 0.00 0.11 0.06 -0.04 6.97 7.10 3hx7A1 GLN 70 HE22 -0.04 0.01 -0.14 -0.04 7.69 7.48 3hx7A1 ASN 71 H -0.08 0.55 -0.21 -0.55 8.53 8.24 3hx7A1 ASN 71 HA -0.06 0.13 0.39 -0.75 4.76 4.47 3hx7A1 ASN 71 HB2 -0.04 0.12 0.18 -0.04 2.88 3.10 3hx7A1 ASN 71 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.67 3hx7A1 ASN 71 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 3hx7A1 ASN 71 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 3hx7A1 GLN 72 H -0.13 0.52 -0.10 -0.55 8.47 8.21 3hx7A1 GLN 72 HA -0.08 0.02 0.41 -0.75 4.36 3.96 3hx7A1 GLN 72 HB2 -0.16 0.05 0.16 -0.04 2.15 2.15 3hx7A1 GLN 72 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.86 3hx7A1 GLN 72 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.31 3hx7A1 GLN 72 HG3 -0.06 0.19 0.04 -0.04 2.39 2.52 3hx7A1 GLN 72 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3hx7A1 GLN 72 HE22 -0.01 0.00 0.00 -0.04 7.69 7.64 3hx7A1 ARG 73 H -0.34 0.53 -0.19 -0.55 8.46 7.91 3hx7A1 ARG 73 HA -0.31 0.10 0.52 -0.75 4.34 3.90 3hx7A1 ARG 73 HB2 -1.08 0.04 0.09 -0.04 1.90 0.91 3hx7A1 ARG 73 HB3 -1.25 -0.09 0.08 -0.04 1.80 0.50 3hx7A1 ARG 73 HG2 -0.60 0.15 0.01 -0.04 1.67 1.19 3hx7A1 ARG 73 HG3 -0.80 -0.11 -0.03 -0.04 1.67 0.69 3hx7A1 ARG 73 HD2 -0.35 0.08 -0.07 -0.04 3.22 2.84 3hx7A1 ARG 73 HD3 -0.75 -0.09 -0.04 -0.04 3.22 2.30 3hx7A1 GLY 74 H -0.17 0.36 -0.50 -0.55 8.43 7.57 3hx7A1 GLY 74 HA2 -0.06 0.05 0.33 -0.51 4.01 3.83 3hx7A1 GLY 74 HA3 -0.05 -0.01 0.74 -0.51 4.01 4.18 3hx7A1 GLY 75 H -0.14 0.36 0.01 -0.55 8.43 8.11 3hx7A1 GLY 75 HA2 0.15 0.05 0.51 -0.51 4.01 4.21 3hx7A1 GLY 75 HA3 0.23 -0.05 0.27 -0.51 4.01 3.95 3hx7A1 ARG 76 H 0.02 0.15 0.09 -0.55 8.46 8.17 3hx7A1 ARG 76 HA -0.01 0.15 0.88 -0.75 4.34 4.60 3hx7A1 ARG 76 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 3hx7A1 ARG 76 HB3 -0.01 0.06 -0.02 -0.04 1.80 1.79 3hx7A1 ARG 76 HG2 0.01 -0.00 -0.30 -0.04 1.67 1.34 3hx7A1 ARG 76 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 3hx7A1 ARG 76 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3hx7A1 ARG 76 HD3 -0.00 0.28 -0.02 -0.04 3.22 3.43 3hx7A1 ALA 77 H -0.04 0.15 0.06 -0.55 8.40 8.02 3hx7A1 ALA 77 HA -0.21 0.03 0.48 -0.75 4.34 3.89 3hx7A1 ALA 77 HB3 -0.24 0.01 0.04 -0.04 1.41 1.18 3hx7A1 LEU 78 H -0.36 0.19 0.13 -0.55 8.37 7.79 3hx7A1 LEU 78 HA -0.11 0.13 0.79 -0.75 4.35 4.40 3hx7A1 LEU 78 HB2 -0.12 -0.05 0.16 -0.04 1.64 1.59 3hx7A1 LEU 78 HB3 -0.07 0.04 0.02 -0.04 1.64 1.59 3hx7A1 LEU 78 HG -0.07 0.09 -0.29 -0.04 1.64 1.34 3hx7A1 LEU 78 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3hx7A1 LEU 78 HD23 -0.02 0.03 0.06 -0.04 0.89 0.92 3hx7A1 PHE 79 H 0.07 0.12 0.04 -0.55 8.34 8.03 3hx7A1 PHE 79 HA -0.02 0.17 0.79 -0.75 4.62 4.80 3hx7A1 PHE 79 HB2 -0.03 -0.00 0.05 -0.04 3.15 3.13 3hx7A1 PHE 79 HB3 -0.04 0.05 0.10 -0.04 3.06 3.12 3hx7A1 PHE 79 HD2 -0.05 0.03 -0.03 -0.04 7.28 7.19 3hx7A1 PHE 79 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.25 3hx7A1 PHE 79 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 3hx7A1 GLN 80 H 0.15 0.25 0.19 -0.55 8.47 8.51 3hx7A1 GLN 80 HA 0.05 0.12 0.63 -0.75 4.36 4.41 3hx7A1 GLN 80 HB2 0.03 0.01 -0.00 -0.04 2.15 2.15 3hx7A1 GLN 80 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 3hx7A1 GLN 80 HG2 0.00 0.02 -0.54 -0.04 2.40 1.85 3hx7A1 GLN 80 HG3 0.00 -0.02 -0.08 -0.04 2.39 2.26 3hx7A1 GLN 80 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 3hx7A1 GLN 80 HE22 -0.01 -0.01 -0.15 -0.04 7.69 7.47 3hx7A1 ASP 81 H 0.03 0.10 0.10 -0.55 8.40 8.08 3hx7A1 ASP 81 HA 0.01 0.03 0.34 -0.75 4.63 4.26 3hx7A1 ASP 81 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 3hx7A1 ASP 81 HB3 0.02 0.05 -0.05 -0.04 2.70 2.68 3hx7A1 ILE 82 H 0.00 0.13 0.13 -0.55 8.25 7.96 3hx7A1 ILE 82 HA 0.04 0.13 0.84 -0.75 4.18 4.44 3hx7A1 ILE 82 HB -0.08 -0.04 0.15 -0.04 1.89 1.88 3hx7A1 ILE 82 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.45 3hx7A1 ILE 82 HG13 -0.04 0.02 0.01 -0.04 1.21 1.16 3hx7A1 ILE 82 HG23 0.06 0.05 -0.19 -0.04 0.93 0.81 3hx7A1 ILE 82 HD13 -0.15 -0.01 -0.00 -0.04 0.88 0.68 3hx7A1 LYS 83 H 0.07 0.15 0.05 -0.55 8.42 8.13 3hx7A1 LYS 83 HA 0.08 -0.03 0.35 -0.75 4.32 3.96 3hx7A1 LYS 83 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 3hx7A1 LYS 83 HB3 0.06 -0.04 0.07 -0.04 1.79 1.84 3hx7A1 LYS 83 HG2 0.04 0.22 -0.19 -0.04 1.46 1.49 3hx7A1 LYS 83 HG3 0.03 -0.08 0.06 -0.04 1.46 1.43 3hx7A1 LYS 83 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 3hx7A1 LYS 83 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3hx7A1 LYS 83 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 3hx7A1 LYS 83 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 3hx7A1 LYS 84 H 0.07 0.03 0.16 -0.55 8.42 8.13 3hx7A1 LYS 84 HA -0.01 0.11 0.57 -0.75 4.32 4.23 3hx7A1 LYS 84 HB2 -0.10 0.03 0.10 -0.04 1.87 1.86 3hx7A1 LYS 84 HB3 0.07 -0.04 0.13 -0.04 1.79 1.90 3hx7A1 LYS 84 HG2 0.01 -0.10 0.08 -0.04 1.46 1.41 3hx7A1 LYS 84 HG3 -0.03 0.15 -0.14 -0.04 1.46 1.40 3hx7A1 LYS 84 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.58 3hx7A1 LYS 84 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 3hx7A1 LYS 84 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3hx7A1 LYS 84 HE3 -0.05 0.05 -0.06 -0.04 2.99 2.90 3hx7A1 PRO 85 HA 0.05 0.02 0.37 -0.51 4.44 4.38 3hx7A1 PRO 85 HB2 -0.00 0.19 0.07 -0.04 2.28 2.49 3hx7A1 PRO 85 HB3 0.41 -0.03 0.14 -0.04 2.02 2.51 3hx7A1 PRO 85 HG2 -0.19 0.04 0.04 -0.04 2.03 1.88 3hx7A1 PRO 85 HG3 -0.15 0.00 -0.10 -0.04 2.03 1.74 3hx7A1 PRO 85 HD2 -0.46 0.09 0.19 -0.04 3.68 3.45 3hx7A1 PRO 85 HD3 -0.89 0.17 0.16 -0.04 3.65 3.05 3hx7A1 ALA 86 H 0.16 0.10 0.13 -0.55 8.40 8.24 3hx7A1 ALA 86 HA -0.07 0.18 0.51 -0.75 4.34 4.21 3hx7A1 ALA 86 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 3hx7A1 GLU 87 H -0.44 0.17 -0.39 -0.55 8.60 7.40 3hx7A1 GLU 87 HA -0.45 0.15 0.52 -0.75 4.29 3.75 3hx7A1 GLU 87 HB2 -2.71 -0.06 -0.23 -0.04 2.09 -0.94 3hx7A1 GLU 87 HB3 -0.94 0.04 0.08 -0.04 1.99 1.13 3hx7A1 GLU 87 HG2 -0.49 -0.13 -0.61 -0.04 2.34 1.06 3hx7A1 GLU 87 HG3 -0.53 -0.00 -0.10 -0.04 2.34 1.67 3hx7A1 ASP 88 H -0.47 0.01 0.16 -0.55 8.40 7.56 3hx7A1 ASP 88 HA -0.25 0.21 0.80 -0.75 4.63 4.64 3hx7A1 ASP 88 HB2 -0.16 -0.02 0.03 -0.04 2.71 2.52 3hx7A1 ASP 88 HB3 -0.10 0.01 0.04 -0.04 2.70 2.61 3hx7A1 GLU 89 H -0.44 0.01 0.18 -0.55 8.60 7.80 3hx7A1 GLU 89 HA 0.04 0.18 0.81 -0.75 4.29 4.57 3hx7A1 GLU 89 HB2 -0.12 0.00 0.12 -0.04 2.09 2.05 3hx7A1 GLU 89 HB3 0.08 -0.02 0.03 -0.04 1.99 2.04 3hx7A1 GLU 89 HG2 0.07 0.11 -0.08 -0.04 2.34 2.41 3hx7A1 GLU 89 HG3 -0.06 -0.04 -0.13 -0.04 2.34 2.07 3hx7A1 TRP 90 H -1.49 0.19 0.03 -0.55 7.97 6.16 3hx7A1 TRP 90 HA -0.30 0.24 0.81 -0.75 4.62 4.62 3hx7A1 TRP 90 HB2 -1.10 0.04 -0.04 -0.04 3.23 2.08 3hx7A1 TRP 90 HB3 -0.31 -0.01 0.03 -0.04 3.23 2.90 3hx7A1 TRP 90 HD1 -0.42 0.03 -0.20 -0.04 7.22 6.59 3hx7A1 TRP 90 HE1 -0.12 0.01 -0.34 -0.04 10.20 9.71 3hx7A1 TRP 90 HE3 -0.15 0.02 -0.05 -0.04 7.59 7.37 3hx7A1 TRP 90 HZ2 -0.16 0.03 0.01 -0.04 7.44 7.28 3hx7A1 TRP 90 HZ3 -0.11 0.03 -0.07 -0.04 7.13 6.94 3hx7A1 TRP 90 HH2 -0.13 -0.13 0.00 -0.04 7.19 6.89 3hx7A1 GLY 91 H -0.10 0.02 -0.12 -0.55 8.43 7.68 3hx7A1 GLY 91 HA2 0.09 0.04 0.23 -0.51 4.01 3.85 3hx7A1 GLY 91 HA3 0.06 0.08 0.53 -0.51 4.01 4.18 3hx7A1 LYS 92 H 0.12 0.09 0.19 -0.55 8.42 8.26 3hx7A1 LYS 92 HA 0.23 0.23 0.79 -0.75 4.32 4.82 3hx7A1 LYS 92 HB2 0.11 -0.07 0.11 -0.04 1.87 1.99 3hx7A1 LYS 92 HB3 0.13 0.03 0.16 -0.04 1.79 2.07 3hx7A1 LYS 92 HG2 0.10 0.09 0.02 -0.04 1.46 1.63 3hx7A1 LYS 92 HG3 0.09 -0.07 0.00 -0.04 1.46 1.44 3hx7A1 LYS 92 HD2 0.06 -0.02 0.04 -0.04 1.69 1.72 3hx7A1 LYS 92 HD3 0.06 0.05 0.05 -0.04 1.68 1.80 3hx7A1 LYS 92 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 3hx7A1 LYS 92 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 3hx7A1 THR 93 H 0.27 0.21 0.15 -0.55 8.28 8.37 3hx7A1 THR 93 HA 0.31 0.05 0.32 -0.75 4.39 4.32 3hx7A1 THR 93 HB 0.06 0.09 0.13 -0.04 4.32 4.56 3hx7A1 THR 93 HG23 -0.13 -0.00 -0.03 -0.04 1.22 1.01 3hx7A1 PRO 94 HA 0.07 0.07 0.45 -0.51 4.44 4.52 3hx7A1 PRO 94 HB2 0.07 0.01 0.00 -0.04 2.28 2.32 3hx7A1 PRO 94 HB3 0.06 0.08 0.04 -0.04 2.02 2.17 3hx7A1 PRO 94 HG2 0.04 0.13 0.01 -0.04 2.03 2.17 3hx7A1 PRO 94 HG3 0.05 0.08 0.02 -0.04 2.03 2.13 3hx7A1 PRO 94 HD2 0.10 0.02 -0.08 -0.04 3.68 3.68 3hx7A1 PRO 94 HD3 0.08 0.11 0.13 -0.04 3.65 3.93 3hx7A1 ASP 95 H 0.13 0.22 -0.27 -0.55 8.40 7.93 3hx7A1 ASP 95 HA 0.10 0.04 0.45 -0.75 4.63 4.46 3hx7A1 ASP 95 HB2 0.13 0.22 0.18 -0.04 2.71 3.20 3hx7A1 ASP 95 HB3 0.10 0.02 0.08 -0.04 2.70 2.85 3hx7A1 ALA 96 H 0.21 0.44 -0.12 -0.55 8.40 8.39 3hx7A1 ALA 96 HA 0.07 0.05 0.41 -0.75 4.34 4.12 3hx7A1 ALA 96 HB3 0.27 0.02 0.02 -0.04 1.41 1.67 3hx7A1 MET 97 H 0.16 0.74 -0.07 -0.55 8.47 8.75 3hx7A1 MET 97 HA 0.25 -0.01 0.38 -0.75 4.52 4.39 3hx7A1 MET 97 HB2 0.05 0.10 0.11 -0.04 2.15 2.37 3hx7A1 MET 97 HB3 0.08 0.08 0.14 -0.04 2.03 2.29 3hx7A1 MET 97 HG2 0.02 0.01 -0.06 -0.04 2.63 2.56 3hx7A1 MET 97 HG3 0.09 -0.04 -0.04 -0.04 2.56 2.52 3hx7A1 MET 97 HE3 -0.60 0.01 -0.02 -0.04 2.10 1.45 3hx7A1 LYS 98 H 0.10 0.67 -0.06 -0.55 8.42 8.57 3hx7A1 LYS 98 HA 0.08 -0.04 0.33 -0.75 4.32 3.93 3hx7A1 LYS 98 HB2 0.08 0.12 0.11 -0.04 1.87 2.14 3hx7A1 LYS 98 HB3 0.07 -0.05 0.06 -0.04 1.79 1.82 3hx7A1 LYS 98 HG2 0.07 -0.07 0.06 -0.04 1.46 1.47 3hx7A1 LYS 98 HG3 0.08 0.41 0.17 -0.04 1.46 2.08 3hx7A1 LYS 98 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.68 3hx7A1 LYS 98 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.67 3hx7A1 LYS 98 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 3hx7A1 LYS 98 HE3 0.08 -0.01 -0.12 -0.04 2.99 2.90 3hx7A1 ALA 99 H 0.09 0.43 -0.49 -0.55 8.40 7.89 3hx7A1 ALA 99 HA 0.06 -0.00 0.43 -0.75 4.34 4.08 3hx7A1 ALA 99 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 3hx7A1 ALA 100 H 0.10 0.57 -0.02 -0.55 8.40 8.51 3hx7A1 ALA 100 HA 0.09 0.00 0.41 -0.75 4.34 4.09 3hx7A1 ALA 100 HB3 0.43 0.02 0.12 -0.04 1.41 1.94 3hx7A1 MET 101 H 0.12 0.71 0.01 -0.55 8.47 8.76 3hx7A1 MET 101 HA 0.10 -0.01 0.41 -0.75 4.52 4.26 3hx7A1 MET 101 HB2 0.09 -0.00 0.06 -0.04 2.15 2.26 3hx7A1 MET 101 HB3 0.07 0.09 0.12 -0.04 2.03 2.27 3hx7A1 MET 101 HG2 0.05 0.03 -0.17 -0.04 2.63 2.49 3hx7A1 MET 101 HG3 0.06 -0.10 0.05 -0.04 2.56 2.52 3hx7A1 MET 101 HE3 0.04 0.01 -0.02 -0.04 2.10 2.08 3hx7A1 ALA 102 H 0.06 0.65 -0.14 -0.55 8.40 8.42 3hx7A1 ALA 102 HA 0.04 -0.03 0.43 -0.75 4.34 4.02 3hx7A1 ALA 102 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 3hx7A1 LEU 103 H 0.03 0.38 -0.48 -0.55 8.37 7.75 3hx7A1 LEU 103 HA -0.01 0.02 0.44 -0.75 4.35 4.03 3hx7A1 LEU 103 HB2 -0.08 0.07 0.12 -0.04 1.64 1.71 3hx7A1 LEU 103 HB3 -0.00 0.19 0.23 -0.04 1.64 2.02 3hx7A1 LEU 103 HG -0.06 -0.04 -0.13 -0.04 1.64 1.37 3hx7A1 LEU 103 HD13 -0.08 -0.02 0.06 -0.04 0.93 0.85 3hx7A1 LEU 103 HD23 -0.52 -0.01 0.02 -0.04 0.89 0.34 3hx7A1 GLU 104 H 0.07 0.59 0.04 -0.55 8.60 8.76 3hx7A1 GLU 104 HA 0.05 0.01 0.53 -0.75 4.29 4.12 3hx7A1 GLU 104 HB2 0.08 0.10 0.21 -0.04 2.09 2.44 3hx7A1 GLU 104 HB3 0.07 -0.08 0.04 -0.04 1.99 1.98 3hx7A1 GLU 104 HG2 0.17 0.18 0.03 -0.04 2.34 2.68 3hx7A1 GLU 104 HG3 0.09 -0.03 -0.05 -0.04 2.34 2.31 3hx7A1 LYS 105 H 0.04 0.73 0.00 -0.55 8.42 8.64 3hx7A1 LYS 105 HA 0.03 -0.03 0.32 -0.75 4.32 3.88 3hx7A1 LYS 105 HB2 0.03 0.14 0.12 -0.04 1.87 2.12 3hx7A1 LYS 105 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 3hx7A1 LYS 105 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 3hx7A1 LYS 105 HG3 0.04 0.12 0.00 -0.04 1.46 1.57 3hx7A1 LYS 105 HD2 0.02 0.02 -0.01 -0.04 1.69 1.69 3hx7A1 LYS 105 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3hx7A1 LYS 105 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3hx7A1 LYS 105 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 3hx7A1 LYS 106 H 0.01 0.37 -0.54 -0.55 8.42 7.71 3hx7A1 LYS 106 HA 0.00 0.00 0.38 -0.75 4.32 3.96 3hx7A1 LYS 106 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 3hx7A1 LYS 106 HB3 -0.02 0.19 0.18 -0.04 1.79 2.10 3hx7A1 LYS 106 HG2 -0.02 -0.05 -0.15 -0.04 1.46 1.21 3hx7A1 LYS 106 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 3hx7A1 LYS 106 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3hx7A1 LYS 106 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3hx7A1 LYS 106 HE2 -0.04 0.12 0.06 -0.04 2.99 3.10 3hx7A1 LYS 106 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3hx7A1 LEU 107 H -0.03 0.53 0.02 -0.55 8.37 8.34 3hx7A1 LEU 107 HA -0.10 0.02 0.46 -0.75 4.35 3.98 3hx7A1 LEU 107 HB2 -0.03 0.11 0.26 -0.04 1.64 1.93 3hx7A1 LEU 107 HB3 -0.12 -0.07 0.01 -0.04 1.64 1.42 3hx7A1 LEU 107 HG -0.16 0.12 0.09 -0.04 1.64 1.65 3hx7A1 LEU 107 HD13 -0.11 -0.02 -0.00 -0.04 0.93 0.76 3hx7A1 LEU 107 HD23 -0.84 -0.00 -0.04 -0.04 0.89 -0.04 3hx7A1 ASN 108 H 0.03 0.89 -0.07 -0.55 8.53 8.83 3hx7A1 ASN 108 HA 0.08 -0.04 0.35 -0.75 4.76 4.39 3hx7A1 ASN 108 HB2 0.05 0.04 0.04 -0.04 2.88 2.97 3hx7A1 ASN 108 HB3 0.03 0.14 0.14 -0.04 2.79 3.06 3hx7A1 ASN 108 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 3hx7A1 ASN 108 HD22 0.03 0.04 -0.03 -0.04 7.74 7.73 3hx7A1 GLN 109 H 0.02 0.73 -0.10 -0.55 8.47 8.57 3hx7A1 GLN 109 HA 0.03 -0.06 0.32 -0.75 4.36 3.89 3hx7A1 GLN 109 HB2 0.02 0.05 0.15 -0.04 2.15 2.32 3hx7A1 GLN 109 HB3 0.01 0.14 0.14 -0.04 2.02 2.28 3hx7A1 GLN 109 HG2 0.01 0.00 0.01 -0.04 2.40 2.39 3hx7A1 GLN 109 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 3hx7A1 GLN 109 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 3hx7A1 GLN 109 HE22 0.02 -0.04 0.08 -0.04 7.69 7.71 3hx7A1 ALA 110 H 0.02 0.45 -0.46 -0.55 8.40 7.86 3hx7A1 ALA 110 HA 0.02 0.01 0.53 -0.75 4.34 4.14 3hx7A1 ALA 110 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 3hx7A1 LEU 111 H 0.06 0.66 0.05 -0.55 8.37 8.60 3hx7A1 LEU 111 HA 0.06 -0.02 0.37 -0.75 4.35 4.01 3hx7A1 LEU 111 HB2 0.09 0.20 0.23 -0.04 1.64 2.12 3hx7A1 LEU 111 HB3 0.11 -0.11 0.02 -0.04 1.64 1.62 3hx7A1 LEU 111 HG 0.15 0.20 0.02 -0.04 1.64 1.96 3hx7A1 LEU 111 HD13 0.27 -0.04 -0.12 -0.04 0.93 1.00 3hx7A1 LEU 111 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 3hx7A1 LEU 112 H 0.06 0.66 -0.08 -0.55 8.37 8.46 3hx7A1 LEU 112 HA 0.07 -0.02 0.37 -0.75 4.35 4.01 3hx7A1 LEU 112 HB2 0.04 0.13 0.12 -0.04 1.64 1.88 3hx7A1 LEU 112 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 3hx7A1 LEU 112 HG 0.03 0.19 -0.03 -0.04 1.64 1.79 3hx7A1 LEU 112 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 3hx7A1 LEU 112 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3hx7A1 ASP 113 H 0.05 0.55 -0.22 -0.55 8.40 8.24 3hx7A1 ASP 113 HA 0.04 -0.02 0.35 -0.75 4.63 4.25 3hx7A1 ASP 113 HB2 0.03 0.16 0.21 -0.04 2.71 3.07 3hx7A1 ASP 113 HB3 0.02 -0.08 0.06 -0.04 2.70 2.66 3hx7A1 LEU 114 H 0.06 0.65 -0.14 -0.55 8.37 8.39 3hx7A1 LEU 114 HA 0.03 -0.01 0.44 -0.75 4.35 4.05 3hx7A1 LEU 114 HB2 0.03 0.05 0.06 -0.04 1.64 1.75 3hx7A1 LEU 114 HB3 0.06 0.12 0.17 -0.04 1.64 1.95 3hx7A1 LEU 114 HG 0.05 -0.05 -0.21 -0.04 1.64 1.40 3hx7A1 LEU 114 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 3hx7A1 LEU 114 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3hx7A1 HIS 115 H 0.16 0.74 -0.05 -0.55 8.41 8.72 3hx7A1 HIS 115 HA 0.06 -0.05 0.39 -0.75 4.63 4.28 3hx7A1 HIS 115 HB2 0.06 0.03 0.10 -0.04 3.26 3.41 3hx7A1 HIS 115 HB3 0.04 0.14 0.16 -0.04 3.20 3.50 3hx7A1 HIS 115 HD2 0.08 0.02 0.09 -0.04 6.97 7.12 3hx7A1 HIS 115 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 3hx7A1 ALA 116 H 0.14 0.76 -0.05 -0.55 8.40 8.70 3hx7A1 ALA 116 HA 0.12 -0.02 0.44 -0.75 4.34 4.13 3hx7A1 ALA 116 HB3 0.06 0.04 0.11 -0.04 1.41 1.57 3hx7A1 LEU 117 H 0.03 0.51 -0.30 -0.55 8.37 8.05 3hx7A1 LEU 117 HA -0.00 0.01 0.39 -0.75 4.35 4.00 3hx7A1 LEU 117 HB2 -0.00 0.06 0.11 -0.04 1.64 1.76 3hx7A1 LEU 117 HB3 -0.00 0.20 0.20 -0.04 1.64 2.00 3hx7A1 LEU 117 HG -0.04 -0.06 -0.26 -0.04 1.64 1.24 3hx7A1 LEU 117 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 3hx7A1 LEU 117 HD23 -0.04 -0.03 -0.19 -0.04 0.89 0.59 3hx7A1 GLY 118 H -0.04 0.52 -0.15 -0.55 8.43 8.22 3hx7A1 GLY 118 HA2 -0.03 -0.04 0.36 -0.51 4.01 3.79 3hx7A1 GLY 118 HA3 -0.09 0.04 0.34 -0.51 4.01 3.79 3hx7A1 SER 119 H -0.08 0.53 -0.16 -0.55 8.46 8.21 3hx7A1 SER 119 HA -0.03 -0.03 0.46 -0.75 4.49 4.14 3hx7A1 SER 119 HB2 0.02 0.15 0.20 -0.04 3.95 4.28 3hx7A1 SER 119 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 3hx7A1 ALA 120 H -0.00 0.54 -0.11 -0.55 8.40 8.28 3hx7A1 ALA 120 HA 0.00 0.03 0.41 -0.75 4.34 4.03 3hx7A1 ALA 120 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3hx7A1 ARG 121 H -0.02 0.29 -0.50 -0.55 8.46 7.68 3hx7A1 ARG 121 HA -0.01 0.16 0.86 -0.75 4.34 4.59 3hx7A1 ARG 121 HB2 -0.03 0.02 0.01 -0.04 1.90 1.87 3hx7A1 ARG 121 HB3 -0.03 -0.10 0.12 -0.04 1.80 1.75 3hx7A1 ARG 121 HG2 -0.03 0.15 -0.13 -0.04 1.67 1.63 3hx7A1 ARG 121 HG3 -0.05 -0.20 -0.05 -0.04 1.67 1.34 3hx7A1 ARG 121 HD2 -0.03 -0.10 0.04 -0.04 3.22 3.08 3hx7A1 ARG 121 HD3 -0.02 0.20 -0.02 -0.04 3.22 3.34 3hx7A1 THR 122 H -0.01 0.37 -0.27 -0.55 8.28 7.83 3hx7A1 THR 122 HA 0.00 0.01 0.40 -0.75 4.39 4.05 3hx7A1 THR 122 HB 0.01 -0.07 0.17 -0.04 4.32 4.39 3hx7A1 THR 122 HG23 0.01 0.00 -0.05 -0.04 1.22 1.14 3hx7A1 ASP 123 H -0.00 0.60 0.00 -0.55 8.40 8.45 3hx7A1 ASP 123 HA 0.05 0.27 0.87 -0.75 4.63 5.07 3hx7A1 ASP 123 HB2 0.02 0.08 0.01 -0.04 2.71 2.78 3hx7A1 ASP 123 HB3 0.02 -0.15 0.28 -0.04 2.70 2.81 3hx7A1 PRO 124 HA 0.03 0.05 0.46 -0.51 4.44 4.47 3hx7A1 PRO 124 HB2 0.04 0.04 0.00 -0.04 2.28 2.31 3hx7A1 PRO 124 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 3hx7A1 PRO 124 HG2 0.06 -0.02 0.10 -0.04 2.03 2.13 3hx7A1 PRO 124 HG3 0.03 0.09 0.06 -0.04 2.03 2.18 3hx7A1 PRO 124 HD2 0.05 0.26 0.24 -0.04 3.68 4.19 3hx7A1 PRO 124 HD3 0.03 0.16 -0.18 -0.04 3.65 3.62 3hx7A1 HIS 125 H 0.15 0.21 -0.17 -0.55 8.41 8.07 3hx7A1 HIS 125 HA 0.06 0.09 0.37 -0.75 4.63 4.40 3hx7A1 HIS 125 HB2 0.02 0.06 0.10 -0.04 3.26 3.40 3hx7A1 HIS 125 HB3 0.01 0.02 0.07 -0.04 3.20 3.27 3hx7A1 HIS 125 HD2 -0.02 0.07 -0.00 -0.04 6.97 6.97 3hx7A1 HIS 125 HE1 0.13 -0.01 -0.02 -0.04 7.75 7.80 3hx7A1 LEU 126 H 0.13 0.16 -0.20 -0.55 8.37 7.91 3hx7A1 LEU 126 HA 0.14 0.07 0.35 -0.75 4.35 4.16 3hx7A1 LEU 126 HB2 0.08 0.02 0.11 -0.04 1.64 1.81 3hx7A1 LEU 126 HB3 0.05 0.11 0.18 -0.04 1.64 1.94 3hx7A1 LEU 126 HG 0.09 -0.03 -0.30 -0.04 1.64 1.36 3hx7A1 LEU 126 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 3hx7A1 LEU 126 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3hx7A1 CYS 127 H 0.03 0.47 -0.05 -0.55 8.50 8.40 3hx7A1 CYS 127 HA -0.08 -0.01 0.37 -0.75 4.58 4.11 3hx7A1 CYS 127 HB2 0.00 0.10 0.11 -0.04 2.97 3.14 3hx7A1 CYS 127 HB3 -0.12 -0.02 0.04 -0.04 2.97 2.83 3hx7A1 ASP 128 H 0.15 0.59 -0.26 -0.55 8.40 8.32 3hx7A1 ASP 128 HA 0.12 -0.01 0.40 -0.75 4.63 4.38 3hx7A1 ASP 128 HB2 0.07 0.05 0.11 -0.04 2.71 2.90 3hx7A1 ASP 128 HB3 0.11 0.10 0.14 -0.04 2.70 3.01 3hx7A1 PHE 129 H 0.41 0.63 -0.10 -0.55 8.34 8.73 3hx7A1 PHE 129 HA 0.30 -0.01 0.41 -0.75 4.62 4.57 3hx7A1 PHE 129 HB2 0.30 0.07 0.15 -0.04 3.15 3.62 3hx7A1 PHE 129 HB3 0.19 0.18 0.25 -0.04 3.06 3.64 3hx7A1 PHE 129 HD2 0.20 0.01 -0.05 -0.04 7.28 7.40 3hx7A1 PHE 129 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.30 3hx7A1 PHE 129 HZ 0.15 0.03 -0.29 -0.04 7.32 7.17 3hx7A1 LEU 130 H 0.34 0.57 -0.14 -0.55 8.37 8.59 3hx7A1 LEU 130 HA 0.34 -0.02 0.43 -0.75 4.35 4.36 3hx7A1 LEU 130 HB2 0.34 0.13 0.12 -0.04 1.64 2.20 3hx7A1 LEU 130 HB3 0.24 -0.10 0.02 -0.04 1.64 1.76 3hx7A1 LEU 130 HG 0.29 0.27 -0.00 -0.04 1.64 2.17 3hx7A1 LEU 130 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 3hx7A1 LEU 130 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 3hx7A1 GLU 131 H 0.19 0.65 -0.00 -0.55 8.60 8.88 3hx7A1 GLU 131 HA 0.04 -0.08 0.45 -0.75 4.29 3.95 3hx7A1 GLU 131 HB2 0.07 0.12 0.23 -0.04 2.09 2.47 3hx7A1 GLU 131 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 3hx7A1 GLU 131 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 3hx7A1 GLU 131 HG3 0.23 0.12 0.09 -0.04 2.34 2.74 3hx7A1 THR 132 H -0.04 0.64 -0.14 -0.55 8.28 8.19 3hx7A1 THR 132 HA -0.17 0.03 0.36 -0.75 4.39 3.85 3hx7A1 THR 132 HB -0.64 0.03 0.11 -0.04 4.32 3.78 3hx7A1 THR 132 HG23 -0.43 -0.02 -0.07 -0.04 1.22 0.66 3hx7A1 HIS 133 H -0.24 0.50 0.07 -0.55 8.41 8.20 3hx7A1 HIS 133 HA -0.30 0.23 1.03 -0.75 4.63 4.83 3hx7A1 HIS 133 HB2 -0.96 0.03 0.05 -0.04 3.26 2.33 3hx7A1 HIS 133 HB3 -0.65 -0.03 0.10 -0.04 3.20 2.58 3hx7A1 HIS 133 HD2 -0.20 0.00 -0.03 -0.04 6.97 6.70 3hx7A1 HIS 133 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.73 3hx7A1 PHE 134 H 0.04 0.38 0.06 -0.55 8.34 8.26 3hx7A1 PHE 134 HA -0.00 0.23 1.14 -0.75 4.62 5.24 3hx7A1 PHE 134 HB2 0.02 0.03 0.21 -0.04 3.15 3.37 3hx7A1 PHE 134 HB3 0.08 -0.04 -0.00 -0.04 3.06 3.05 3hx7A1 PHE 134 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.11 3hx7A1 PHE 134 HE2 -0.47 -0.02 -0.06 -0.04 7.38 6.79 3hx7A1 PHE 134 HZ -0.07 0.07 0.01 -0.04 7.32 7.29 3hx7A1 LEU 135 H 0.16 0.66 0.20 -0.55 8.37 8.85 3hx7A1 LEU 135 HA 0.09 -0.01 0.35 -0.75 4.35 4.03 3hx7A1 LEU 135 HB2 0.03 0.15 0.18 -0.04 1.64 1.96 3hx7A1 LEU 135 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 3hx7A1 LEU 135 HG 0.11 0.02 -0.14 -0.04 1.64 1.60 3hx7A1 LEU 135 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.74 3hx7A1 LEU 135 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3hx7A1 ASP 136 H -0.01 0.32 -0.14 -0.55 8.40 8.03 3hx7A1 ASP 136 HA -0.00 0.05 0.54 -0.75 4.63 4.47 3hx7A1 ASP 136 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 3hx7A1 ASP 136 HB3 -0.04 0.10 0.00 -0.04 2.70 2.72 3hx7A1 GLU 137 H -0.02 0.19 -0.37 -0.55 8.60 7.85 3hx7A1 GLU 137 HA -0.03 0.03 0.39 -0.75 4.29 3.93 3hx7A1 GLU 137 HB2 -0.03 0.19 0.16 -0.04 2.09 2.37 3hx7A1 GLU 137 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 3hx7A1 GLU 137 HG2 -0.10 0.00 -0.05 -0.04 2.34 2.14 3hx7A1 GLU 137 HG3 -0.13 0.10 0.08 -0.04 2.34 2.35 3hx7A1 GLU 138 H 0.06 0.53 -0.16 -0.55 8.60 8.49 3hx7A1 GLU 138 HA 0.07 0.02 0.33 -0.75 4.29 3.95 3hx7A1 GLU 138 HB2 0.08 0.15 0.14 -0.04 2.09 2.42 3hx7A1 GLU 138 HB3 0.07 -0.05 -0.03 -0.04 1.99 1.94 3hx7A1 GLU 138 HG2 0.19 0.12 -0.03 -0.04 2.34 2.58 3hx7A1 GLU 138 HG3 0.13 -0.05 -0.05 -0.04 2.34 2.34 3hx7A1 VAL 139 H 0.03 0.46 -0.06 -0.55 8.24 8.12 3hx7A1 VAL 139 HA 0.02 -0.03 0.33 -0.75 4.13 3.70 3hx7A1 VAL 139 HB 0.00 0.09 0.16 -0.04 2.12 2.34 3hx7A1 VAL 139 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 3hx7A1 VAL 139 HG23 0.01 0.05 0.09 -0.04 0.95 1.06 3hx7A1 LYS 140 H 0.00 0.58 -0.28 -0.55 8.42 8.16 3hx7A1 LYS 140 HA -0.01 0.02 0.45 -0.75 4.32 4.03 3hx7A1 LYS 140 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 3hx7A1 LYS 140 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 3hx7A1 LYS 140 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 3hx7A1 LYS 140 HG3 -0.02 0.25 0.07 -0.04 1.46 1.72 3hx7A1 LYS 140 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 3hx7A1 LYS 140 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 3hx7A1 LYS 140 HE2 -0.03 -0.04 -0.20 -0.04 2.99 2.67 3hx7A1 LYS 140 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 3hx7A1 LEU 141 H 0.01 0.57 -0.05 -0.55 8.37 8.36 3hx7A1 LEU 141 HA 0.02 -0.01 0.40 -0.75 4.35 4.00 3hx7A1 LEU 141 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 3hx7A1 LEU 141 HB3 0.03 0.11 0.23 -0.04 1.64 1.97 3hx7A1 LEU 141 HG 0.04 -0.05 -0.18 -0.04 1.64 1.40 3hx7A1 LEU 141 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3hx7A1 LEU 141 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3hx7A1 ILE 142 H 0.03 0.85 0.01 -0.55 8.25 8.59 3hx7A1 ILE 142 HA 0.05 -0.02 0.43 -0.75 4.18 3.89 3hx7A1 ILE 142 HB 0.03 0.12 0.09 -0.04 1.89 2.08 3hx7A1 ILE 142 HG12 0.05 -0.08 -0.00 -0.04 1.49 1.42 3hx7A1 ILE 142 HG13 0.04 0.26 -0.08 -0.04 1.21 1.39 3hx7A1 ILE 142 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 3hx7A1 ILE 142 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.72 3hx7A1 LYS 143 H 0.01 0.52 -0.25 -0.55 8.42 8.15 3hx7A1 LYS 143 HA -0.00 -0.03 0.37 -0.75 4.32 3.90 3hx7A1 LYS 143 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 3hx7A1 LYS 143 HB3 -0.01 0.24 0.24 -0.04 1.79 2.22 3hx7A1 LYS 143 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.39 3hx7A1 LYS 143 HG3 -0.03 -0.03 -0.19 -0.04 1.46 1.16 3hx7A1 LYS 143 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.61 3hx7A1 LYS 143 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3hx7A1 LYS 143 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3hx7A1 LYS 143 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 3hx7A1 LYS 144 H 0.00 0.53 -0.14 -0.55 8.42 8.25 3hx7A1 LYS 144 HA -0.10 0.00 0.38 -0.75 4.32 3.84 3hx7A1 LYS 144 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 3hx7A1 LYS 144 HB3 0.06 0.12 0.16 -0.04 1.79 2.09 3hx7A1 LYS 144 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 3hx7A1 LYS 144 HG3 -0.13 -0.02 0.06 -0.04 1.46 1.33 3hx7A1 LYS 144 HD2 0.15 -0.00 -0.01 -0.04 1.69 1.78 3hx7A1 LYS 144 HD3 0.11 -0.03 -0.01 -0.04 1.68 1.71 3hx7A1 LYS 144 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3hx7A1 LYS 144 HE3 0.00 0.07 -0.03 -0.04 2.99 2.98 3hx7A1 MET 145 H 0.06 0.54 -0.19 -0.55 8.47 8.33 3hx7A1 MET 145 HA 0.17 0.00 0.49 -0.75 4.52 4.43 3hx7A1 MET 145 HB2 0.09 0.17 0.22 -0.04 2.15 2.59 3hx7A1 MET 145 HB3 0.11 -0.07 0.01 -0.04 2.03 2.04 3hx7A1 MET 145 HG2 0.22 -0.06 0.03 -0.04 2.63 2.78 3hx7A1 MET 145 HG3 0.22 0.04 0.01 -0.04 2.56 2.79 3hx7A1 MET 145 HE3 0.11 0.00 -0.08 -0.04 2.10 2.09 3hx7A1 GLY 146 H 0.03 0.69 0.04 -0.55 8.43 8.64 3hx7A1 GLY 146 HA2 0.03 -0.04 0.40 -0.51 4.01 3.88 3hx7A1 GLY 146 HA3 0.01 0.09 0.32 -0.51 4.01 3.92 3hx7A1 ASP 147 H -0.05 0.55 -0.34 -0.55 8.40 8.00 3hx7A1 ASP 147 HA -0.06 0.01 0.43 -0.75 4.63 4.26 3hx7A1 ASP 147 HB2 -0.22 0.21 0.17 -0.04 2.71 2.83 3hx7A1 ASP 147 HB3 -0.17 -0.06 -0.02 -0.04 2.70 2.42 3hx7A1 HIS 148 H -0.07 0.45 -0.12 -0.55 8.41 8.12 3hx7A1 HIS 148 HA -0.08 0.00 0.47 -0.75 4.63 4.26 3hx7A1 HIS 148 HB2 -0.10 0.14 0.31 -0.04 3.26 3.57 3hx7A1 HIS 148 HB3 -0.15 -0.10 0.02 -0.04 3.20 2.92 3hx7A1 HIS 148 HD2 -0.23 -0.04 -0.11 -0.04 6.97 6.54 3hx7A1 HIS 148 HE1 -0.21 -0.02 -0.01 -0.04 7.75 7.47 3hx7A1 LEU 149 H 0.07 0.75 -0.01 -0.55 8.37 8.64 3hx7A1 LEU 149 HA 0.06 -0.03 0.43 -0.75 4.35 4.06 3hx7A1 LEU 149 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 3hx7A1 LEU 149 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 3hx7A1 LEU 149 HG 0.07 0.07 -0.02 -0.04 1.64 1.73 3hx7A1 LEU 149 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3hx7A1 LEU 149 HD23 0.07 -0.04 0.03 -0.04 0.89 0.92 3hx7A1 THR 150 H 0.01 0.52 -0.15 -0.55 8.28 8.12 3hx7A1 THR 150 HA -0.01 -0.02 0.27 -0.75 4.39 3.87 3hx7A1 THR 150 HB -0.02 0.14 0.14 -0.04 4.32 4.54 3hx7A1 THR 150 HG23 -0.05 -0.02 -0.02 -0.04 1.22 1.10 3hx7A1 ASN 151 H 0.03 0.39 -0.34 -0.55 8.53 8.06 3hx7A1 ASN 151 HA 0.02 0.08 0.52 -0.75 4.76 4.63 3hx7A1 ASN 151 HB2 0.04 0.07 0.19 -0.04 2.88 3.14 3hx7A1 ASN 151 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.72 3hx7A1 ASN 151 HD21 -0.05 -0.08 -0.02 -0.04 7.03 6.84 3hx7A1 ASN 151 HD22 -0.05 0.19 -0.10 -0.04 7.74 7.74 3hx7A1 LEU 152 H 0.05 0.64 -0.01 -0.55 8.37 8.51 3hx7A1 LEU 152 HA 0.02 0.02 0.51 -0.75 4.35 4.15 3hx7A1 LEU 152 HB2 0.06 0.12 0.26 -0.04 1.64 2.04 3hx7A1 LEU 152 HB3 0.03 -0.10 0.05 -0.04 1.64 1.58 3hx7A1 LEU 152 HG -0.00 0.21 0.10 -0.04 1.64 1.90 3hx7A1 LEU 152 HD13 -0.03 -0.06 -0.15 -0.04 0.93 0.64 3hx7A1 LEU 152 HD23 -0.04 -0.03 0.03 -0.04 0.89 0.81 3hx7A1 HIS 153 H 0.15 0.79 0.04 -0.55 8.41 8.84 3hx7A1 HIS 153 HA 0.02 -0.03 0.26 -0.75 4.63 4.13 3hx7A1 HIS 153 HB2 0.02 -0.05 0.05 -0.04 3.26 3.25 3hx7A1 HIS 153 HB3 0.01 0.10 0.03 -0.04 3.20 3.31 3hx7A1 HIS 153 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.89 3hx7A1 HIS 153 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 3hx7A1 ARG 154 H 0.10 0.16 -1.12 -0.55 8.46 7.05 3hx7A1 ARG 154 HA 0.13 -0.04 0.51 -0.75 4.34 4.19 3hx7A1 ARG 154 HB2 0.06 0.08 0.13 -0.04 1.90 2.13 3hx7A1 ARG 154 HB3 0.04 0.29 0.18 -0.04 1.80 2.28 3hx7A1 ARG 154 HG2 0.03 0.25 -0.05 -0.04 1.67 1.85 3hx7A1 ARG 154 HG3 0.04 -0.20 0.09 -0.04 1.67 1.57 3hx7A1 ARG 154 HD2 0.01 0.00 0.06 -0.04 3.22 3.26 3hx7A1 ARG 154 HD3 0.01 -0.01 0.09 -0.04 3.22 3.27 3hx7A1 LEU 155 H 0.03 0.41 -0.09 -0.55 8.37 8.18 3hx7A1 LEU 155 HA 0.01 0.04 0.44 -0.75 4.35 4.09 3hx7A1 LEU 155 HB2 0.01 0.07 0.31 -0.04 1.64 1.99 3hx7A1 LEU 155 HB3 0.01 -0.07 0.16 -0.04 1.64 1.69 3hx7A1 LEU 155 HG 0.01 0.13 0.12 -0.04 1.64 1.86 3hx7A1 LEU 155 HD13 0.00 -0.04 0.06 -0.04 0.93 0.91 3hx7A1 LEU 155 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 3hx7A1 GLY 156 H 0.01 0.29 0.05 -0.55 8.43 8.23 3hx7A1 GLY 156 HA2 -0.01 0.07 0.61 -0.51 4.01 4.18 3hx7A1 GLY 156 HA3 -0.02 0.01 0.20 -0.51 4.01 3.69 3hx7A1 GLY 157 H 0.01 0.19 0.06 -0.55 8.43 8.13 3hx7A1 GLY 157 HA2 0.00 0.19 0.72 -0.51 4.01 4.41 3hx7A1 GLY 157 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 3hx7A1 PRO 158 HA 0.01 0.10 0.50 -0.51 4.44 4.54 3hx7A1 PRO 158 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 3hx7A1 PRO 158 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 3hx7A1 PRO 158 HG2 0.02 -0.06 0.17 -0.04 2.03 2.12 3hx7A1 PRO 158 HG3 0.02 0.07 0.12 -0.04 2.03 2.19 3hx7A1 PRO 158 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 3hx7A1 PRO 158 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 3hx7A1 GLU 159 H 0.02 0.12 -0.04 -0.55 8.60 8.16 3hx7A1 GLU 159 HA 0.01 0.09 0.47 -0.75 4.29 4.12 3hx7A1 GLU 159 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 3hx7A1 GLU 159 HB3 0.02 0.04 0.22 -0.04 1.99 2.22 3hx7A1 GLU 159 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3hx7A1 GLU 159 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.23 3hx7A1 ALA 160 H 0.01 0.42 -0.76 -0.55 8.40 7.52 3hx7A1 ALA 160 HA 0.01 0.10 0.16 -0.75 4.34 3.85 3hx7A1 ALA 160 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42