============================================================================= 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. TYR 8 0.840 -14.878 47.715 19.207 -99.200 -91.000 TYR 26 0.840 -7.754 64.178 3.352 -99.200 -91.000 HIS 28 0.900 -10.235 70.507 -2.839 -99.200 -91.000 TYR 30 0.840 -5.199 60.087 2.535 -99.200 -91.000 HIS 33 0.900 -0.197 67.915 0.396 -99.200 -91.000 TYR 39 0.840 -10.116 70.502 15.716 -99.200 -91.000 TYR 45 0.840 -18.271 64.035 12.968 -99.200 -91.000 PHE 50 1.000 -19.582 76.706 1.423 -99.200 -91.000 TYR 54 0.840 -17.470 67.885 2.255 -99.200 -91.000 TRP 64 1.040 -8.499 55.663 16.312 -99.200 -91.000 TRP6 64 1.020 -9.780 57.289 17.419 -99.200 -91.000 TYR 89 0.840 -3.757 51.286 20.476 -99.200 -91.000 TYR 90 0.840 -5.503 47.700 26.454 -99.200 -91.000 PHE 107 1.000 -9.163 50.659 35.200 -99.200 -91.000 PHE 121 1.000 -4.164 59.240 33.144 -99.200 -91.000 PHE 122 1.000 -8.207 58.678 41.459 -99.200 -91.000 PHE 128 1.000 -16.889 70.657 29.437 -99.200 -91.000 HIS 134 0.900 -4.905 66.940 35.957 -99.200 -91.000 TYR 139 0.840 -2.791 57.611 42.894 -99.200 -91.000 TYR 148 0.840 -3.901 44.997 37.600 -99.200 -91.000 TYR 155 0.840 -4.864 49.372 38.464 -99.200 -91.000 PHE 157 1.000 -6.633 54.129 39.566 -99.200 -91.000 TYR 162 0.840 -7.646 63.259 46.721 -99.200 -91.000 PHE 167 1.000 -11.618 65.692 48.294 -99.200 -91.000 PHE 177 1.000 -18.971 67.292 37.516 -99.200 -91.000 TRP 183 1.040 -1.430 57.379 26.858 -99.200 -91.000 TRP6 183 1.020 -2.202 59.586 27.096 -99.200 -91.000 TYR 192 0.840 -9.471 60.285 28.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hn5B1 GLU 30 HA -0.04 -0.08 0.14 -0.75 4.29 3.55 3hn5B1 GLU 30 HB2 -0.11 -0.03 -0.03 -0.04 2.09 1.87 3hn5B1 GLU 30 HB3 -0.13 0.03 -0.13 -0.04 1.99 1.72 3hn5B1 GLU 30 HG2 -0.27 0.16 -0.12 -0.04 2.34 2.08 3hn5B1 GLU 30 HG3 -0.14 -0.05 -0.01 -0.04 2.34 2.09 3hn5B1 SER 31 H -0.06 0.40 0.11 -0.55 8.46 8.36 3hn5B1 SER 31 HA -0.02 0.08 0.23 -0.75 4.49 4.03 3hn5B1 SER 31 HB2 0.00 0.14 -0.10 -0.04 3.95 3.95 3hn5B1 SER 31 HB3 0.01 0.14 -0.29 -0.04 3.93 3.75 3hn5B1 LEU 33 HA -0.02 0.05 0.40 -0.75 4.35 4.02 3hn5B1 LEU 33 HB2 -0.07 -0.06 -0.11 -0.04 1.64 1.35 3hn5B1 LEU 33 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 3hn5B1 LEU 33 HG 0.24 0.06 -0.35 -0.04 1.64 1.56 3hn5B1 LEU 33 HD13 0.02 0.03 -0.22 -0.04 0.93 0.72 3hn5B1 LEU 33 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.55 3hn5B1 THR 34 H -0.10 0.53 0.44 -0.55 8.28 8.60 3hn5B1 THR 34 HA -0.50 0.33 0.99 -0.75 4.39 4.45 3hn5B1 THR 34 HB -0.25 0.11 0.23 -0.04 4.32 4.37 3hn5B1 THR 34 HG23 -0.10 -0.03 -0.06 -0.04 1.22 1.00 3hn5B1 GLY 35 H -1.00 0.70 0.30 -0.55 8.43 7.89 3hn5B1 GLY 35 HA2 -0.23 -0.10 0.13 -0.51 4.01 3.30 3hn5B1 GLY 35 HA3 -0.27 0.28 0.46 -0.51 4.01 3.97 3hn5B1 ARG 36 H -0.01 0.09 0.17 -0.55 8.46 8.16 3hn5B1 ARG 36 HA 0.03 0.45 1.02 -0.75 4.34 5.08 3hn5B1 ARG 36 HB2 -0.01 -0.13 0.02 -0.04 1.90 1.74 3hn5B1 ARG 36 HB3 0.01 0.11 0.03 -0.04 1.80 1.91 3hn5B1 ARG 36 HG2 -0.02 0.08 -0.06 -0.04 1.67 1.63 3hn5B1 ARG 36 HG3 -0.06 -0.09 -0.42 -0.04 1.67 1.07 3hn5B1 ARG 36 HD2 -0.03 -0.06 -0.07 -0.04 3.22 3.02 3hn5B1 ARG 36 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 3hn5B1 VAL 37 H 0.08 0.70 0.23 -0.55 8.24 8.70 3hn5B1 VAL 37 HA -0.09 0.27 0.71 -0.75 4.13 4.27 3hn5B1 VAL 37 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 3hn5B1 VAL 37 HG13 -0.50 -0.00 -0.02 -0.04 0.97 0.41 3hn5B1 VAL 37 HG23 0.04 0.02 -0.09 -0.04 0.95 0.87 3hn5B1 TYR 39 HA -0.06 -0.10 0.37 -0.75 4.56 4.01 3hn5B1 TYR 39 HB2 -0.04 0.07 0.12 -0.04 3.06 3.17 3hn5B1 TYR 39 HB3 -0.01 0.02 0.12 -0.04 2.98 3.08 3hn5B1 TYR 39 HD2 -0.03 0.11 0.06 -0.04 7.15 7.25 3hn5B1 TYR 39 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3hn5B1 ASN 40 H -0.35 0.10 0.13 -0.55 8.53 7.86 3hn5B1 ASN 40 HA -0.27 0.00 0.34 -0.75 4.76 4.07 3hn5B1 ASN 40 HB2 -1.04 0.00 -0.08 -0.04 2.88 1.72 3hn5B1 ASN 40 HB3 -0.43 0.00 -0.00 -0.04 2.79 2.32 3hn5B1 ASN 40 HD21 -0.10 -0.03 0.03 -0.04 7.03 6.89 3hn5B1 ASN 40 HD22 -0.15 0.02 0.03 -0.04 7.74 7.60 3hn5B1 GLY 41 H -0.10 0.10 -0.29 -0.55 8.43 7.60 3hn5B1 GLY 41 HA2 -0.05 -0.03 0.23 -0.51 4.01 3.65 3hn5B1 GLY 41 HA3 -0.06 0.10 0.47 -0.51 4.01 4.02 3hn5B1 GLU 42 H -0.03 0.53 -0.47 -0.55 8.60 8.08 3hn5B1 GLU 42 HA 0.01 0.04 0.79 -0.75 4.29 4.37 3hn5B1 GLU 42 HB2 0.01 -0.06 0.00 -0.04 2.09 2.01 3hn5B1 GLU 42 HB3 0.05 0.12 0.13 -0.04 1.99 2.25 3hn5B1 GLU 42 HG2 0.05 0.29 -0.15 -0.04 2.34 2.48 3hn5B1 GLU 42 HG3 0.03 -0.09 0.03 -0.04 2.34 2.27 3hn5B1 ALA 43 H 0.02 0.05 0.12 -0.55 8.40 8.04 3hn5B1 ALA 43 HA 0.03 0.18 0.49 -0.75 4.34 4.28 3hn5B1 ALA 43 HB3 0.03 0.01 0.17 -0.04 1.41 1.57 3hn5B1 LEU 44 H 0.07 0.49 0.30 -0.55 8.37 8.68 3hn5B1 LEU 44 HA 0.10 0.06 0.66 -0.75 4.35 4.41 3hn5B1 LEU 44 HB2 0.18 -0.05 0.03 -0.04 1.64 1.75 3hn5B1 LEU 44 HB3 0.18 -0.02 0.00 -0.04 1.64 1.77 3hn5B1 LEU 44 HG 0.06 0.02 -0.25 -0.04 1.64 1.42 3hn5B1 LEU 44 HD13 0.30 -0.03 -0.08 -0.04 0.93 1.09 3hn5B1 LEU 44 HD23 0.12 0.02 -0.06 -0.04 0.89 0.93 3hn5B1 GLN 45 H 0.11 0.12 0.21 -0.55 8.47 8.36 3hn5B1 GLN 45 HA 0.08 0.25 0.85 -0.75 4.36 4.78 3hn5B1 GLN 45 HB2 0.11 0.13 0.21 -0.04 2.15 2.56 3hn5B1 GLN 45 HB3 0.11 0.08 -0.11 -0.04 2.02 2.05 3hn5B1 GLN 45 HG2 0.07 0.04 -0.07 -0.04 2.40 2.39 3hn5B1 GLN 45 HG3 0.06 -0.13 -0.25 -0.04 2.39 2.04 3hn5B1 GLN 45 HE21 0.03 -0.10 0.02 -0.04 6.97 6.88 3hn5B1 GLN 45 HE22 0.04 0.07 -0.07 -0.04 7.69 7.69 3hn5B1 LEU 46 H 0.05 0.65 0.29 -0.55 8.37 8.81 3hn5B1 LEU 46 HA 0.25 0.17 0.84 -0.75 4.35 4.86 3hn5B1 LEU 46 HB2 0.10 0.06 -0.19 -0.04 1.64 1.57 3hn5B1 LEU 46 HB3 0.11 -0.02 0.02 -0.04 1.64 1.71 3hn5B1 LEU 46 HG 0.18 0.06 -0.55 -0.04 1.64 1.29 3hn5B1 LEU 46 HD13 0.28 -0.01 -0.10 -0.04 0.93 1.05 3hn5B1 LEU 46 HD23 0.22 0.03 -0.12 -0.04 0.89 0.98 3hn5B1 ARG 47 H 0.11 0.18 0.13 -0.55 8.46 8.33 3hn5B1 ARG 47 HA -0.20 0.06 0.75 -0.75 4.34 4.21 3hn5B1 ARG 47 HB2 0.14 -0.09 0.13 -0.04 1.90 2.05 3hn5B1 ARG 47 HB3 0.09 0.03 0.16 -0.04 1.80 2.04 3hn5B1 ARG 47 HG2 0.04 0.25 -0.23 -0.04 1.67 1.70 3hn5B1 ARG 47 HG3 0.02 -0.09 -0.01 -0.04 1.67 1.55 3hn5B1 ARG 47 HD2 0.19 -0.24 0.02 -0.04 3.22 3.16 3hn5B1 ARG 47 HD3 0.15 0.06 0.02 -0.04 3.22 3.40 3hn5B1 GLY 48 H -0.03 0.09 0.04 -0.55 8.43 7.99 3hn5B1 GLY 48 HA2 0.03 0.32 0.51 -0.51 4.01 4.37 3hn5B1 GLY 48 HA3 0.01 -0.11 0.37 -0.51 4.01 3.76 3hn5B1 ASN 49 H -0.05 0.11 0.13 -0.55 8.53 8.17 3hn5B1 ASN 49 HA -0.10 0.05 0.33 -0.75 4.76 4.27 3hn5B1 ASN 49 HB2 -0.12 -0.07 -0.05 -0.04 2.88 2.61 3hn5B1 ASN 49 HB3 -0.06 0.09 -0.03 -0.04 2.79 2.76 3hn5B1 ASN 49 HD21 -0.08 0.02 -0.02 -0.04 7.03 6.90 3hn5B1 ASN 49 HD22 -0.07 -0.02 -0.02 -0.04 7.74 7.60 3hn5B1 GLU 50 H -0.02 0.11 -0.14 -0.55 8.60 8.01 3hn5B1 GLU 50 HA -0.01 0.04 0.20 -0.75 4.29 3.77 3hn5B1 GLU 50 HB2 -0.25 0.18 -0.21 -0.04 2.09 1.76 3hn5B1 GLU 50 HB3 -0.65 0.02 0.06 -0.04 1.99 1.38 3hn5B1 GLU 50 HG2 -0.79 0.01 -0.05 -0.04 2.34 1.47 3hn5B1 GLU 50 HG3 -0.31 -0.13 -0.29 -0.04 2.34 1.57 3hn5B1 ALA 51 H 0.03 0.25 -0.50 -0.55 8.40 7.63 3hn5B1 ALA 51 HA 0.05 0.09 0.55 -0.75 4.34 4.28 3hn5B1 ALA 51 HB3 0.05 0.03 -0.03 -0.04 1.41 1.43 3hn5B1 VAL 52 H 0.13 0.12 -0.12 -0.55 8.24 7.82 3hn5B1 VAL 52 HA 0.06 0.17 0.78 -0.75 4.13 4.39 3hn5B1 VAL 52 HB 0.13 -0.00 0.04 -0.04 2.12 2.24 3hn5B1 VAL 52 HG13 0.24 0.02 -0.19 -0.04 0.97 1.00 3hn5B1 VAL 52 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 3hn5B1 GLN 53 H 0.09 0.25 0.14 -0.55 8.47 8.41 3hn5B1 GLN 53 HA -0.02 0.21 1.00 -0.75 4.36 4.79 3hn5B1 GLN 53 HB2 -0.36 0.07 0.02 -0.04 2.15 1.85 3hn5B1 GLN 53 HB3 0.00 -0.04 -0.28 -0.04 2.02 1.66 3hn5B1 GLN 53 HG2 0.05 -0.04 -0.04 -0.04 2.40 2.32 3hn5B1 GLN 53 HG3 -0.02 -0.00 -0.31 -0.04 2.39 2.01 3hn5B1 GLN 53 HE21 -0.05 -0.02 -0.11 -0.04 6.97 6.75 3hn5B1 GLN 53 HE22 -0.10 0.08 -0.21 -0.04 7.69 7.42 3hn5B1 LEU 54 H -0.16 0.61 0.29 -0.55 8.37 8.56 3hn5B1 LEU 54 HA -0.00 0.09 0.83 -0.75 4.35 4.52 3hn5B1 LEU 54 HB2 -0.31 -0.03 -0.10 -0.04 1.64 1.15 3hn5B1 LEU 54 HB3 -0.17 0.14 -0.08 -0.04 1.64 1.49 3hn5B1 LEU 54 HG -0.10 -0.08 -0.26 -0.04 1.64 1.17 3hn5B1 LEU 54 HD13 -0.46 0.01 -0.24 -0.04 0.93 0.20 3hn5B1 LEU 54 HD23 0.00 0.01 -0.13 -0.04 0.89 0.74 3hn5B1 GLN 55 H -0.01 0.82 0.22 -0.55 8.47 8.95 3hn5B1 GLN 55 HA -0.15 0.22 0.87 -0.75 4.36 4.54 3hn5B1 GLN 55 HB2 0.18 0.12 0.02 -0.04 2.15 2.44 3hn5B1 GLN 55 HB3 -0.20 -0.09 -0.10 -0.04 2.02 1.58 3hn5B1 GLN 55 HG2 -0.06 0.04 -0.29 -0.04 2.40 2.05 3hn5B1 GLN 55 HG3 0.04 -0.06 -0.38 -0.04 2.39 1.94 3hn5B1 GLN 55 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.92 3hn5B1 GLN 55 HE22 0.01 0.03 -0.13 -0.04 7.69 7.55 3hn5B1 LEU 56 H -0.19 0.53 0.22 -0.55 8.37 8.39 3hn5B1 LEU 56 HA 0.05 0.34 0.87 -0.75 4.35 4.85 3hn5B1 LEU 56 HB2 -0.08 -0.05 0.11 -0.04 1.64 1.58 3hn5B1 LEU 56 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.56 3hn5B1 LEU 56 HG -0.16 0.01 -0.40 -0.04 1.64 1.05 3hn5B1 LEU 56 HD13 -0.28 0.00 -0.20 -0.04 0.93 0.42 3hn5B1 LEU 56 HD23 -0.08 0.02 -0.20 -0.04 0.89 0.59 3hn5B1 TYR 57 H 0.29 0.91 0.23 -0.55 8.29 9.18 3hn5B1 TYR 57 HA 0.03 0.12 0.85 -0.75 4.56 4.81 3hn5B1 TYR 57 HB2 0.10 0.04 0.07 -0.04 3.06 3.23 3hn5B1 TYR 57 HB3 0.07 -0.14 -0.17 -0.04 2.98 2.70 3hn5B1 TYR 57 HD2 0.10 0.13 -0.13 -0.04 7.15 7.21 3hn5B1 TYR 57 HE2 0.07 0.03 -0.09 -0.04 6.85 6.81 3hn5B1 GLN 58 H -0.12 0.17 0.16 -0.55 8.47 8.13 3hn5B1 GLN 58 HA -0.22 0.27 1.02 -0.75 4.36 4.68 3hn5B1 GLN 58 HB2 -1.06 0.01 0.03 -0.04 2.15 1.08 3hn5B1 GLN 58 HB3 -0.48 0.03 0.10 -0.04 2.02 1.63 3hn5B1 GLN 58 HG2 -0.22 0.05 -0.17 -0.04 2.40 2.02 3hn5B1 GLN 58 HG3 -0.10 0.03 -0.06 -0.04 2.39 2.21 3hn5B1 GLN 58 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 3hn5B1 GLN 58 HE22 -0.49 0.04 0.01 -0.04 7.69 7.20 3hn5B1 HIS 59 H -0.02 0.04 0.04 -0.55 8.41 7.92 3hn5B1 HIS 59 HA 0.01 0.25 0.87 -0.75 4.63 5.01 3hn5B1 HIS 59 HB2 0.03 0.03 0.08 -0.04 3.26 3.36 3hn5B1 HIS 59 HB3 0.01 0.02 0.17 -0.04 3.20 3.35 3hn5B1 HIS 59 HD2 -0.02 0.06 -0.10 -0.04 6.97 6.86 3hn5B1 HIS 59 HE1 0.00 0.06 -0.00 -0.04 7.75 7.76 3hn5B1 GLY 60 H 0.10 0.10 -0.30 -0.55 8.43 7.78 3hn5B1 GLY 60 HA2 0.07 0.04 0.29 -0.51 4.01 3.90 3hn5B1 GLY 60 HA3 0.08 0.17 0.61 -0.51 4.01 4.35 3hn5B1 TYR 61 H 0.09 0.17 0.12 -0.55 8.29 8.12 3hn5B1 TYR 61 HA -0.57 0.11 0.32 -0.75 4.56 3.66 3hn5B1 TYR 61 HB2 -0.23 -0.01 0.11 -0.04 3.06 2.89 3hn5B1 TYR 61 HB3 -0.13 0.02 0.08 -0.04 2.98 2.90 3hn5B1 TYR 61 HD2 -0.68 -0.02 -0.05 -0.04 7.15 6.36 3hn5B1 TYR 61 HE2 -0.14 0.05 -0.05 -0.04 6.85 6.67 3hn5B1 ALA 62 H 0.07 0.04 -0.15 -0.55 8.40 7.81 3hn5B1 ALA 62 HA 0.02 0.10 0.30 -0.75 4.34 4.00 3hn5B1 ALA 62 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 3hn5B1 LYS 63 H 0.07 0.23 -0.53 -0.55 8.42 7.64 3hn5B1 LYS 63 HA -0.04 0.08 0.33 -0.75 4.32 3.94 3hn5B1 LYS 63 HB2 0.07 0.09 0.02 -0.04 1.87 2.00 3hn5B1 LYS 63 HB3 0.10 -0.06 -0.09 -0.04 1.79 1.71 3hn5B1 HIS 64 H 0.11 0.29 -0.41 -0.55 8.41 7.85 3hn5B1 HIS 64 HA 0.14 -0.01 0.26 -0.75 4.63 4.27 3hn5B1 HIS 64 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.29 3hn5B1 HIS 64 HB3 -0.06 0.03 -0.04 -0.04 3.20 3.09 3hn5B1 HIS 64 HD2 0.01 -0.05 0.06 -0.04 6.97 6.95 3hn5B1 HIS 64 HE1 0.00 -0.08 -0.02 -0.04 7.75 7.61 3hn5B1 ASP 65 H 0.15 -0.04 -0.33 -0.55 8.40 7.62 3hn5B1 ASP 65 HA -0.03 0.24 0.88 -0.75 4.63 4.97 3hn5B1 ASP 65 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.75 3hn5B1 ASP 65 HB3 -0.10 0.21 -0.17 -0.04 2.70 2.60 3hn5B1 PRO 66 HA -0.43 0.13 0.41 -0.51 4.44 4.04 3hn5B1 PRO 66 HB2 -0.42 0.07 -0.16 -0.04 2.28 1.73 3hn5B1 PRO 66 HB3 -1.58 -0.04 -0.16 -0.04 2.02 0.21 3hn5B1 PRO 66 HG2 -0.15 0.04 -0.13 -0.04 2.03 1.74 3hn5B1 PRO 66 HG3 -0.16 0.02 -0.10 -0.04 2.03 1.75 3hn5B1 PRO 66 HD2 -0.04 0.21 -0.10 -0.04 3.68 3.70 3hn5B1 PRO 66 HD3 -0.02 -0.03 -0.31 -0.04 3.65 3.25 3hn5B1 ILE 67 H -0.17 0.53 0.35 -0.55 8.25 8.40 3hn5B1 ILE 67 HA -0.07 0.08 0.74 -0.75 4.18 4.18 3hn5B1 ILE 67 HB -0.07 -0.04 0.16 -0.04 1.89 1.90 3hn5B1 ILE 67 HG12 0.01 0.01 0.05 -0.04 1.49 1.52 3hn5B1 ILE 67 HG13 -0.01 0.00 0.05 -0.04 1.21 1.21 3hn5B1 ILE 67 HG23 -0.07 0.01 -0.16 -0.04 0.93 0.67 3hn5B1 ILE 67 HD13 0.12 -0.01 -0.02 -0.04 0.88 0.93 3hn5B1 ASN 68 H -0.10 0.12 0.12 -0.55 8.53 8.13 3hn5B1 ASN 68 HA -0.23 0.25 0.77 -0.75 4.76 4.80 3hn5B1 ASN 68 HB2 -0.23 -0.05 -0.01 -0.04 2.88 2.55 3hn5B1 ASN 68 HB3 -0.46 0.02 -0.06 -0.04 2.79 2.24 3hn5B1 ASN 68 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3hn5B1 ASN 68 HD22 0.06 -0.04 0.02 -0.04 7.74 7.74 3hn5B1 VAL 69 H -0.37 0.66 0.27 -0.55 8.24 8.25 3hn5B1 VAL 69 HA -0.22 0.14 0.83 -0.75 4.13 4.13 3hn5B1 VAL 69 HB -0.31 -0.03 -0.07 -0.04 2.12 1.67 3hn5B1 VAL 69 HG13 -0.30 0.02 -0.31 -0.04 0.97 0.34 3hn5B1 VAL 69 HG23 -0.19 0.02 -0.38 -0.04 0.95 0.36 3hn5B1 TYR 70 H 0.00 0.19 0.14 -0.55 8.29 8.08 3hn5B1 TYR 70 HA 0.02 0.23 0.85 -0.75 4.56 4.91 3hn5B1 TYR 70 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 3hn5B1 TYR 70 HB3 0.02 -0.08 0.03 -0.04 2.98 2.90 3hn5B1 TYR 70 HD2 0.00 0.05 -0.10 -0.04 7.15 7.07 3hn5B1 TYR 70 HE2 -0.00 0.05 -0.11 -0.04 6.85 6.75 3hn5B1 VAL 71 H 0.18 0.58 0.29 -0.55 8.24 8.74 3hn5B1 VAL 71 HA 0.17 0.19 0.66 -0.75 4.13 4.40 3hn5B1 VAL 71 HB 0.17 -0.01 -0.02 -0.04 2.12 2.22 3hn5B1 VAL 71 HG13 0.16 0.07 -0.11 -0.04 0.97 1.06 3hn5B1 VAL 71 HG23 0.13 0.03 -0.29 -0.04 0.95 0.78 3hn5B1 ASN 72 H 0.11 0.20 0.16 -0.55 8.53 8.45 3hn5B1 ASN 72 HA 0.06 0.08 0.84 -0.75 4.76 4.98 3hn5B1 ASN 72 HB2 0.06 -0.10 0.20 -0.04 2.88 3.00 3hn5B1 ASN 72 HB3 0.06 0.13 0.08 -0.04 2.79 3.01 3hn5B1 ASN 72 HD21 0.03 0.08 -0.01 -0.04 7.03 7.10 3hn5B1 ASN 72 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 3hn5B1 GLN 73 H 0.07 0.12 0.17 -0.55 8.47 8.28 3hn5B1 GLN 73 HA 0.00 0.25 0.19 -0.75 4.36 4.06 3hn5B1 GLN 73 HB2 0.10 -0.13 0.21 -0.04 2.15 2.29 3hn5B1 GLN 73 HB3 0.05 0.01 0.12 -0.04 2.02 2.17 3hn5B1 GLN 73 HG2 -0.04 0.02 0.10 -0.04 2.40 2.43 3hn5B1 GLN 73 HG3 -0.09 0.23 0.26 -0.04 2.39 2.74 3hn5B1 GLN 73 HE21 -0.18 0.44 0.19 -0.04 6.97 7.38 3hn5B1 GLN 73 HE22 -0.07 -0.06 0.08 -0.04 7.69 7.60 3hn5B1 ASP 74 H 0.05 -0.02 -0.35 -0.55 8.40 7.53 3hn5B1 ASP 74 HA 0.04 0.20 0.64 -0.75 4.63 4.76 3hn5B1 ASP 74 HB2 0.03 -0.04 0.03 -0.04 2.71 2.70 3hn5B1 ASP 74 HB3 0.03 0.06 0.15 -0.04 2.70 2.89 3hn5B1 GLY 75 H 0.08 0.38 -0.40 -0.55 8.43 7.94 3hn5B1 GLY 75 HA2 0.12 0.02 0.21 -0.51 4.01 3.85 3hn5B1 GLY 75 HA3 0.08 0.23 0.42 -0.51 4.01 4.23 3hn5B1 TYR 77 HA 0.02 -0.06 0.34 -0.75 4.56 4.11 3hn5B1 TYR 77 HB2 -0.01 0.04 -0.17 -0.04 3.06 2.88 3hn5B1 TYR 77 HB3 0.01 -0.11 -0.26 -0.04 2.98 2.58 3hn5B1 TYR 77 HD2 -0.03 0.00 -0.38 -0.04 7.15 6.70 3hn5B1 TYR 77 HE2 -0.05 0.05 -0.35 -0.04 6.85 6.46 3hn5B1 SER 78 H 0.16 0.25 0.18 -0.55 8.46 8.50 3hn5B1 SER 78 HA -0.04 0.36 0.80 -0.75 4.49 4.86 3hn5B1 SER 78 HB2 -0.05 0.02 -0.06 -0.04 3.95 3.82 3hn5B1 SER 78 HB3 0.01 -0.12 0.04 -0.04 3.93 3.82 3hn5B1 ALA 79 H 0.05 0.86 0.26 -0.55 8.40 9.02 3hn5B1 ALA 79 HA 0.01 0.01 0.64 -0.75 4.34 4.24 3hn5B1 ALA 79 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 3hn5B1 ASN 80 H -0.04 0.10 0.07 -0.55 8.53 8.11 3hn5B1 ASN 80 HA -0.07 0.35 0.72 -0.75 4.76 5.01 3hn5B1 ASN 80 HB2 -0.07 -0.07 0.11 -0.04 2.88 2.81 3hn5B1 ASN 80 HB3 -0.10 -0.00 -0.09 -0.04 2.79 2.56 3hn5B1 ASN 80 HD21 -0.03 -0.02 -0.10 -0.04 7.03 6.85 3hn5B1 ASN 80 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.59 3hn5B1 LEU 81 H -0.11 0.77 0.19 -0.55 8.37 8.68 3hn5B1 LEU 81 HA -0.16 0.10 0.82 -0.75 4.35 4.35 3hn5B1 LEU 81 HB2 -0.11 0.05 -0.19 -0.04 1.64 1.34 3hn5B1 LEU 81 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 3hn5B1 LEU 81 HG -0.14 0.03 -0.53 -0.04 1.64 0.96 3hn5B1 LEU 81 HD13 -0.54 -0.00 -0.18 -0.04 0.93 0.16 3hn5B1 LEU 81 HD23 -0.14 0.02 -0.18 -0.04 0.89 0.55 3hn5B1 PHE 82 H 0.03 0.12 0.11 -0.55 8.34 8.04 3hn5B1 PHE 82 HA 0.06 0.01 0.79 -0.75 4.62 4.72 3hn5B1 PHE 82 HB2 0.11 0.01 0.09 -0.04 3.15 3.31 3hn5B1 PHE 82 HB3 0.06 0.08 0.09 -0.04 3.06 3.25 3hn5B1 PHE 82 HD2 0.05 -0.00 0.07 -0.04 7.28 7.35 3hn5B1 PHE 82 HE2 0.03 -0.00 0.01 -0.04 7.38 7.37 3hn5B1 PHE 82 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 3hn5B1 ASP 83 H 0.21 0.03 0.13 -0.55 8.40 8.22 3hn5B1 ASP 83 HA 0.16 0.13 0.48 -0.75 4.63 4.64 3hn5B1 ASP 83 HB2 0.11 -0.06 0.10 -0.04 2.71 2.82 3hn5B1 ASP 83 HB3 0.09 0.09 0.12 -0.04 2.70 2.96 3hn5B1 GLY 84 H 0.15 0.60 0.38 -0.55 8.43 9.02 3hn5B1 GLY 84 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 3hn5B1 GLY 84 HA3 -0.04 0.18 0.66 -0.51 4.01 4.29 3hn5B1 GLU 85 H -0.16 0.16 0.21 -0.55 8.60 8.26 3hn5B1 GLU 85 HA 0.05 0.00 0.97 -0.75 4.29 4.55 3hn5B1 GLU 85 HB2 -0.08 0.00 0.17 -0.04 2.09 2.14 3hn5B1 GLU 85 HB3 -0.03 0.02 0.00 -0.04 1.99 1.94 3hn5B1 GLU 85 HG2 -0.00 0.00 -0.09 -0.04 2.34 2.20 3hn5B1 GLU 85 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3hn5B1 TYR 86 H 0.17 0.70 0.44 -0.55 8.29 9.06 3hn5B1 TYR 86 HA 0.01 0.26 0.98 -0.75 4.56 5.05 3hn5B1 TYR 86 HB2 0.01 0.01 0.00 -0.04 3.06 3.04 3hn5B1 TYR 86 HB3 0.01 -0.01 -0.02 -0.04 2.98 2.92 3hn5B1 TYR 86 HD2 -0.01 0.00 -0.27 -0.04 7.15 6.84 3hn5B1 TYR 86 HE2 0.02 0.01 -0.18 -0.04 6.85 6.66 3hn5B1 GLN 87 H 0.18 0.68 0.29 -0.55 8.47 9.07 3hn5B1 GLN 87 HA 0.08 0.41 0.81 -0.75 4.36 4.91 3hn5B1 GLN 87 HB2 0.15 -0.07 0.10 -0.04 2.15 2.28 3hn5B1 GLN 87 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 3hn5B1 GLN 87 HG2 0.04 0.07 -0.17 -0.04 2.40 2.30 3hn5B1 GLN 87 HG3 0.05 0.01 -0.29 -0.04 2.39 2.11 3hn5B1 GLN 87 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.83 3hn5B1 GLN 87 HE22 -0.00 0.05 -0.10 -0.04 7.69 7.59 3hn5B1 ILE 89 HA 0.01 -0.03 0.28 -0.75 4.18 3.68 3hn5B1 ILE 89 HB 0.03 -0.17 -0.16 -0.04 1.89 1.55 3hn5B1 ILE 89 HG12 0.06 0.21 -0.07 -0.04 1.49 1.65 3hn5B1 ILE 89 HG13 -0.02 0.07 -0.18 -0.04 1.21 1.04 3hn5B1 ILE 89 HG23 0.33 0.04 -0.16 -0.04 0.93 1.10 3hn5B1 ILE 89 HD13 -0.14 -0.04 -0.19 -0.04 0.88 0.47 3hn5B1 THR 90 H 0.03 0.04 0.08 -0.55 8.28 7.88 3hn5B1 THR 90 HA 0.11 0.08 0.66 -0.75 4.39 4.49 3hn5B1 THR 90 HB 0.46 0.16 0.05 -0.04 4.32 4.95 3hn5B1 THR 90 HG23 -0.14 -0.00 -0.02 -0.04 1.22 1.02 3hn5B1 LYS 91 H 0.17 0.35 0.23 -0.55 8.42 8.61 3hn5B1 LYS 91 HA 0.15 0.04 0.62 -0.75 4.32 4.37 3hn5B1 LYS 91 HB2 0.07 0.01 -0.02 -0.04 1.87 1.89 3hn5B1 LYS 91 HB3 0.09 0.03 0.16 -0.04 1.79 2.03 3hn5B1 LYS 91 HG2 0.07 0.12 -0.22 -0.04 1.46 1.39 3hn5B1 LYS 91 HG3 0.08 -0.04 -0.01 -0.04 1.46 1.45 3hn5B1 LYS 91 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 3hn5B1 LYS 91 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 3hn5B1 LYS 91 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 3hn5B1 LYS 91 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.94 3hn5B1 SER 92 H 0.14 0.12 0.09 -0.55 8.46 8.27 3hn5B1 SER 92 HA 0.12 0.00 0.37 -0.75 4.49 4.23 3hn5B1 SER 92 HB2 0.13 0.03 0.11 -0.04 3.95 4.17 3hn5B1 SER 92 HB3 0.09 0.00 0.10 -0.04 3.93 4.09 3hn5B1 GLY 93 H 0.08 0.11 0.14 -0.55 8.43 8.21 3hn5B1 GLY 93 HA2 0.02 0.00 0.35 -0.51 4.01 3.87 3hn5B1 GLY 93 HA3 0.03 0.06 0.41 -0.51 4.01 4.00 3hn5B1 ASN 94 H 0.01 0.58 -0.34 -0.55 8.53 8.23 3hn5B1 ASN 94 HA -0.10 0.05 0.81 -0.75 4.76 4.77 3hn5B1 ASN 94 HB2 0.02 0.01 -0.05 -0.04 2.88 2.82 3hn5B1 ASN 94 HB3 0.04 0.05 0.17 -0.04 2.79 3.01 3hn5B1 ASN 94 HD21 0.00 0.50 0.23 -0.04 7.03 7.71 3hn5B1 ASN 94 HD22 -0.06 -0.08 0.12 -0.04 7.74 7.68 3hn5B1 GLY 95 H -0.35 0.08 0.08 -0.55 8.43 7.70 3hn5B1 GLY 95 HA2 -0.71 0.03 0.28 -0.51 4.01 3.11 3hn5B1 GLY 95 HA3 -2.02 0.22 0.78 -0.51 4.01 2.48 3hn5B1 PRO 96 HA -0.12 0.09 0.47 -0.51 4.44 4.37 3hn5B1 PRO 96 HB2 -0.02 -0.09 0.19 -0.04 2.28 2.32 3hn5B1 PRO 96 HB3 -0.30 0.20 -0.17 -0.04 2.02 1.71 3hn5B1 PRO 96 HG2 0.13 -0.01 0.08 -0.04 2.03 2.19 3hn5B1 PRO 96 HG3 -0.07 0.25 0.07 -0.04 2.03 2.24 3hn5B1 PRO 96 HD2 -0.53 0.11 0.09 -0.04 3.68 3.30 3hn5B1 PRO 96 HD3 -0.35 0.08 0.09 -0.04 3.65 3.43 3hn5B1 TRP 97 H -0.37 0.73 0.08 -0.55 7.97 7.87 3hn5B1 TRP 97 HA -0.36 -0.05 0.65 -0.75 4.62 4.11 3hn5B1 TRP 97 HB2 -0.16 0.00 -0.12 -0.04 3.23 2.92 3hn5B1 TRP 97 HB3 -0.10 0.00 -0.40 -0.04 3.23 2.69 3hn5B1 TRP 97 HD1 -0.05 0.22 -0.32 -0.04 7.22 7.03 3hn5B1 TRP 97 HE1 0.00 0.00 -0.11 -0.04 10.20 10.05 3hn5B1 TRP 97 HE3 -0.01 0.06 -0.35 -0.04 7.59 7.25 3hn5B1 TRP 97 HZ2 0.01 0.07 0.03 -0.04 7.44 7.51 3hn5B1 TRP 97 HZ3 0.02 0.01 -0.10 -0.04 7.13 7.03 3hn5B1 TRP 97 HH2 0.02 -0.01 -0.08 -0.04 7.19 7.07 3hn5B1 THR 98 H -0.20 0.53 0.24 -0.55 8.28 8.30 3hn5B1 THR 98 HA -0.15 0.18 0.61 -0.75 4.39 4.28 3hn5B1 THR 98 HB -0.08 -0.10 0.20 -0.04 4.32 4.30 3hn5B1 THR 98 HG23 -0.46 0.05 0.01 -0.04 1.22 0.78 3hn5B1 SER 99 H 0.03 0.16 0.17 -0.55 8.46 8.27 3hn5B1 SER 99 HA 0.11 0.24 0.66 -0.75 4.49 4.74 3hn5B1 SER 99 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 3hn5B1 SER 99 HB3 0.07 0.03 0.10 -0.04 3.93 4.10 3hn5B1 GLU 100 H -0.01 -0.00 -0.30 -0.55 8.60 7.74 3hn5B1 GLU 100 HA -0.01 0.00 0.46 -0.75 4.29 3.99 3hn5B1 GLU 100 HB2 -0.03 0.00 0.09 -0.04 2.09 2.11 3hn5B1 GLU 100 HB3 -0.05 0.00 0.09 -0.04 1.99 1.99 3hn5B1 GLU 100 HG2 -0.02 0.03 -0.32 -0.04 2.34 1.99 3hn5B1 GLU 100 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.23 3hn5B1 GLY 101 H -0.01 0.15 0.20 -0.55 8.43 8.22 3hn5B1 GLY 101 HA2 -0.02 0.00 0.29 -0.51 4.01 3.77 3hn5B1 GLY 101 HA3 -0.03 0.09 0.44 -0.51 4.01 4.00 3hn5B1 ARG 102 H -0.01 0.36 -0.33 -0.55 8.46 7.93 3hn5B1 ARG 102 HA -0.03 0.10 0.62 -0.75 4.34 4.27 3hn5B1 ARG 102 HB2 0.05 0.01 0.02 -0.04 1.90 1.94 3hn5B1 ARG 102 HB3 0.02 0.03 0.19 -0.04 1.80 2.00 3hn5B1 ARG 102 HG2 0.01 -0.04 -0.25 -0.04 1.67 1.34 3hn5B1 ARG 102 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.62 3hn5B1 ARG 102 HD2 0.14 0.02 -0.09 -0.04 3.22 3.25 3hn5B1 ARG 102 HD3 0.08 -0.07 -0.02 -0.04 3.22 3.17 3hn5B1 ASP 103 H -0.05 0.37 0.29 -0.55 8.40 8.46 3hn5B1 ASP 103 HA -0.09 0.05 0.57 -0.75 4.63 4.41 3hn5B1 ASP 103 HB2 -0.05 -0.00 -0.36 -0.04 2.71 2.26 3hn5B1 ASP 103 HB3 -0.05 0.08 -0.08 -0.04 2.70 2.61 3hn5B1 THR 104 H -0.13 0.06 0.13 -0.55 8.28 7.79 3hn5B1 THR 104 HA -0.05 0.17 0.57 -0.75 4.39 4.33 3hn5B1 THR 104 HB -0.03 0.01 0.01 -0.04 4.32 4.26 3hn5B1 THR 104 HG23 -0.22 0.01 -0.04 -0.04 1.22 0.93 3hn5B1 ILE 105 H 0.00 0.26 0.28 -0.55 8.25 8.23 3hn5B1 ILE 105 HA -0.01 0.12 0.90 -0.75 4.18 4.44 3hn5B1 ILE 105 HB 0.00 0.02 0.15 -0.04 1.89 2.01 3hn5B1 ILE 105 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.44 3hn5B1 ILE 105 HG13 -0.03 0.03 -0.22 -0.04 1.21 0.96 3hn5B1 ILE 105 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 3hn5B1 ILE 105 HD13 -0.03 0.03 0.06 -0.04 0.88 0.90 3hn5B1 ASN 106 H 0.00 0.14 0.11 -0.55 8.53 8.24 3hn5B1 ASN 106 HA 0.04 0.18 0.72 -0.75 4.76 4.94 3hn5B1 ASN 106 HB2 0.01 -0.01 0.18 -0.04 2.88 3.01 3hn5B1 ASN 106 HB3 0.02 0.00 0.01 -0.04 2.79 2.78 3hn5B1 ASN 106 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 3hn5B1 ASN 106 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 3hn5B1 VAL 107 H 0.09 0.77 0.40 -0.55 8.24 8.95 3hn5B1 VAL 107 HA 0.05 0.17 0.96 -0.75 4.13 4.56 3hn5B1 VAL 107 HB 0.12 -0.06 0.01 -0.04 2.12 2.15 3hn5B1 VAL 107 HG13 0.05 0.01 -0.30 -0.04 0.97 0.68 3hn5B1 VAL 107 HG23 0.04 0.06 -0.28 -0.04 0.95 0.73 3hn5B1 THR 108 H 0.05 0.22 0.09 -0.55 8.28 8.10 3hn5B1 THR 108 HA 0.09 0.15 0.92 -0.75 4.39 4.80 3hn5B1 THR 108 HB 0.04 0.01 0.16 -0.04 4.32 4.48 3hn5B1 THR 108 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 3hn5B1 VAL 109 H 0.19 0.78 0.26 -0.55 8.24 8.92 3hn5B1 VAL 109 HA 0.06 0.15 0.64 -0.75 4.13 4.22 3hn5B1 VAL 109 HB 0.26 -0.00 0.14 -0.04 2.12 2.48 3hn5B1 VAL 109 HG13 0.04 0.00 -0.26 -0.04 0.97 0.70 3hn5B1 VAL 109 HG23 -0.06 0.01 -0.20 -0.04 0.95 0.66 3hn5B1 ALA 110 H 0.04 0.39 -0.09 -0.55 8.40 8.19 3hn5B1 ALA 110 HA 0.05 -0.01 0.70 -0.75 4.34 4.33 3hn5B1 ALA 110 HB3 0.03 0.00 0.00 -0.04 1.41 1.40 3hn5B1 GLY 111 H 0.04 0.04 0.02 -0.55 8.43 7.98 3hn5B1 GLY 111 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 3hn5B1 GLY 111 HA3 0.01 0.10 0.58 -0.51 4.01 4.19 3hn5B1 ASN 112 H -0.00 0.07 0.16 -0.55 8.53 8.21 3hn5B1 ASN 112 HA -0.02 0.06 0.47 -0.75 4.76 4.52 3hn5B1 ASN 112 HB2 -0.01 -0.04 0.14 -0.04 2.88 2.93 3hn5B1 ASN 112 HB3 -0.02 0.05 0.06 -0.04 2.79 2.84 3hn5B1 ASN 112 HD21 -0.01 0.04 0.05 -0.04 7.03 7.06 3hn5B1 ASN 112 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 3hn5B1 THR 113 H -0.02 0.28 0.28 -0.55 8.28 8.27 3hn5B1 THR 113 HA -0.01 0.11 0.90 -0.75 4.39 4.64 3hn5B1 THR 113 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 3hn5B1 THR 113 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 3hn5B1 VAL 114 H -0.02 0.15 0.20 -0.55 8.24 8.03 3hn5B1 VAL 114 HA -0.07 0.40 1.09 -0.75 4.13 4.80 3hn5B1 VAL 114 HB -0.03 -0.05 0.14 -0.04 2.12 2.15 3hn5B1 VAL 114 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.70 3hn5B1 VAL 114 HG23 -0.05 -0.00 -0.09 -0.04 0.95 0.77 3hn5B1 GLN 115 H -0.03 0.74 0.31 -0.55 8.47 8.94 3hn5B1 GLN 115 HA 0.02 0.03 0.71 -0.75 4.36 4.37 3hn5B1 GLN 115 HB2 0.05 0.00 -0.20 -0.04 2.15 1.96 3hn5B1 GLN 115 HB3 0.13 0.02 -0.07 -0.04 2.02 2.06 3hn5B1 GLN 115 HG2 0.04 -0.05 -0.18 -0.04 2.40 2.18 3hn5B1 GLN 115 HG3 0.06 0.11 -0.45 -0.04 2.39 2.08 3hn5B1 GLN 115 HE21 0.00 -0.12 0.07 -0.04 6.97 6.88 3hn5B1 GLN 115 HE22 0.01 0.59 0.10 -0.04 7.69 8.34 3hn5B1 ASP 116 H 0.01 0.09 0.12 -0.55 8.40 8.08 3hn5B1 ASP 116 HA 0.07 0.11 0.83 -0.75 4.63 4.89 3hn5B1 ASP 116 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 3hn5B1 ASP 116 HB3 -0.01 0.11 0.07 -0.04 2.70 2.83 3hn5B1 VAL 117 H 0.01 0.72 0.35 -0.55 8.24 8.77 3hn5B1 VAL 117 HA -0.05 0.13 0.89 -0.75 4.13 4.35 3hn5B1 VAL 117 HB -0.10 -0.05 0.08 -0.04 2.12 2.00 3hn5B1 VAL 117 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.60 3hn5B1 VAL 117 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 3hn5B1 GLU 118 H -0.08 0.18 0.14 -0.55 8.60 8.28 3hn5B1 GLU 118 HA -0.09 0.12 0.78 -0.75 4.29 4.35 3hn5B1 GLU 118 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.02 3hn5B1 GLU 118 HB3 -0.06 0.03 0.14 -0.04 1.99 2.05 3hn5B1 GLU 118 HG2 -0.03 -0.03 -0.04 -0.04 2.34 2.21 3hn5B1 GLU 118 HG3 -0.01 0.15 -0.15 -0.04 2.34 2.29 3hn5B1 VAL 119 H -0.13 0.24 0.25 -0.55 8.24 8.04 3hn5B1 VAL 119 HA -0.27 0.23 0.77 -0.75 4.13 4.11 3hn5B1 VAL 119 HB -0.90 -0.02 -0.04 -0.04 2.12 1.13 3hn5B1 VAL 119 HG13 -1.27 0.01 -0.26 -0.04 0.97 -0.59 3hn5B1 VAL 119 HG23 -0.45 0.00 -0.19 -0.04 0.95 0.27 3hn5B1 THR 120 H -0.13 0.25 0.08 -0.55 8.28 7.93 3hn5B1 THR 120 HA -0.21 0.22 0.96 -0.75 4.39 4.61 3hn5B1 THR 120 HB -0.09 -0.11 0.19 -0.04 4.32 4.27 3hn5B1 THR 120 HG23 -0.15 0.02 -0.06 -0.04 1.22 0.98 3hn5B1 PRO 121 HA 0.03 0.24 0.61 -0.51 4.44 4.81 3hn5B1 PRO 121 HB2 -0.17 -0.10 -0.17 -0.04 2.28 1.80 3hn5B1 PRO 121 HB3 0.01 0.19 0.17 -0.04 2.02 2.36 3hn5B1 PRO 121 HG2 -0.38 0.03 0.01 -0.04 2.03 1.65 3hn5B1 PRO 121 HG3 -0.06 0.10 0.01 -0.04 2.03 2.04 3hn5B1 PRO 121 HD2 -1.15 0.02 0.17 -0.04 3.68 2.68 3hn5B1 PRO 121 HD3 -0.40 0.41 0.13 -0.04 3.65 3.75 3hn5B1 TYR 122 H 0.11 0.36 0.19 -0.55 8.29 8.41 3hn5B1 TYR 122 HA -0.19 0.04 0.84 -0.75 4.56 4.50 3hn5B1 TYR 122 HB2 0.09 0.00 0.13 -0.04 3.06 3.24 3hn5B1 TYR 122 HB3 -0.04 -0.01 -0.02 -0.04 2.98 2.86 3hn5B1 TYR 122 HD2 -0.03 0.21 -0.12 -0.04 7.15 7.17 3hn5B1 TYR 122 HE2 -0.04 0.03 -0.07 -0.04 6.85 6.72 3hn5B1 TYR 123 H 0.17 0.32 0.18 -0.55 8.29 8.41 3hn5B1 TYR 123 HA 0.03 0.20 0.87 -0.75 4.56 4.91 3hn5B1 TYR 123 HB2 -0.00 -0.02 -0.06 -0.04 3.06 2.94 3hn5B1 TYR 123 HB3 0.03 0.09 0.02 -0.04 2.98 3.08 3hn5B1 TYR 123 HD2 0.06 0.04 -0.22 -0.04 7.15 6.98 3hn5B1 TYR 123 HE2 0.04 0.09 -0.21 -0.04 6.85 6.74 3hn5B1 LEU 124 H 0.16 0.61 0.34 -0.55 8.37 8.93 3hn5B1 LEU 124 HA 0.07 0.17 0.62 -0.75 4.35 4.46 3hn5B1 LEU 124 HB2 0.10 -0.07 0.03 -0.04 1.64 1.66 3hn5B1 LEU 124 HB3 0.09 0.08 0.03 -0.04 1.64 1.80 3hn5B1 LEU 124 HG 0.02 -0.09 -0.33 -0.04 1.64 1.20 3hn5B1 LEU 124 HD13 0.19 0.01 -0.05 -0.04 0.93 1.03 3hn5B1 LEU 124 HD23 0.08 0.05 0.14 -0.04 0.89 1.13 3hn5B1 VAL 125 H 0.04 0.28 0.06 -0.55 8.24 8.06 3hn5B1 VAL 125 HA 0.07 0.15 0.79 -0.75 4.13 4.38 3hn5B1 VAL 125 HB -0.03 0.10 -0.11 -0.04 2.12 2.04 3hn5B1 VAL 125 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.57 3hn5B1 VAL 125 HG23 -0.22 0.00 -0.24 -0.04 0.95 0.45 3hn5B1 ARG 126 H 0.20 0.72 0.30 -0.55 8.46 9.13 3hn5B1 ARG 126 HA 0.10 0.21 1.03 -0.75 4.34 4.92 3hn5B1 ARG 126 HB2 0.13 0.04 -0.06 -0.04 1.90 1.97 3hn5B1 ARG 126 HB3 0.09 -0.04 0.03 -0.04 1.80 1.84 3hn5B1 ARG 126 HG2 0.12 0.01 -0.27 -0.04 1.67 1.49 3hn5B1 ARG 126 HG3 0.09 0.01 -0.10 -0.04 1.67 1.63 3hn5B1 ARG 126 HD2 0.08 -0.04 0.03 -0.04 3.22 3.25 3hn5B1 ARG 126 HD3 0.09 0.11 -0.33 -0.04 3.22 3.05 3hn5B1 ASP 127 H 0.08 0.17 0.17 -0.55 8.40 8.27 3hn5B1 ASP 127 HA 0.07 0.00 0.34 -0.75 4.63 4.28 3hn5B1 ASP 127 HB2 0.09 0.00 -0.13 -0.04 2.71 2.64 3hn5B1 ASP 127 HB3 0.07 0.00 0.12 -0.04 2.70 2.85 3hn5B1 ALA 128 H 0.10 0.03 -0.30 -0.55 8.40 7.69 3hn5B1 ALA 128 HA 0.20 0.22 0.65 -0.75 4.34 4.66 3hn5B1 ALA 128 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 3hn5B1 GLN 129 H 0.14 0.67 0.34 -0.55 8.47 9.08 3hn5B1 GLN 129 HA 0.05 0.18 0.68 -0.75 4.36 4.51 3hn5B1 GLN 129 HB2 0.08 -0.05 0.04 -0.04 2.15 2.18 3hn5B1 GLN 129 HB3 0.04 0.02 0.01 -0.04 2.02 2.06 3hn5B1 GLN 129 HG2 0.05 0.05 -0.22 -0.04 2.40 2.24 3hn5B1 GLN 129 HG3 0.07 0.25 -0.31 -0.04 2.39 2.36 3hn5B1 GLN 129 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 3hn5B1 GLN 129 HE22 0.05 0.06 -0.07 -0.04 7.69 7.69 3hn5B1 THR 131 HA -0.01 -0.07 0.29 -0.75 4.39 3.85 3hn5B1 THR 131 HB 0.01 0.03 -0.06 -0.04 4.32 4.26 3hn5B1 THR 131 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.13 3hn5B1 LEU 132 H 0.00 0.16 0.15 -0.55 8.37 8.14 3hn5B1 LEU 132 HA 0.08 0.30 0.92 -0.75 4.35 4.89 3hn5B1 LEU 132 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.53 3hn5B1 LEU 132 HB3 -0.00 0.04 0.14 -0.04 1.64 1.78 3hn5B1 LEU 132 HG 0.06 -0.08 -0.29 -0.04 1.64 1.28 3hn5B1 LEU 132 HD13 0.26 0.06 -0.17 -0.04 0.93 1.05 3hn5B1 LEU 132 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.63 3hn5B1 GLU 133 H 0.08 0.76 0.09 -0.55 8.60 8.99 3hn5B1 GLU 133 HA 0.03 0.09 0.71 -0.75 4.29 4.37 3hn5B1 GLU 133 HB2 0.03 0.05 -0.22 -0.04 2.09 1.91 3hn5B1 GLU 133 HB3 0.03 -0.03 0.09 -0.04 1.99 2.04 3hn5B1 GLU 133 HG2 0.02 -0.06 -0.09 -0.04 2.34 2.17 3hn5B1 GLU 133 HG3 0.02 0.01 0.01 -0.04 2.34 2.35 3hn5B1 GLY 134 H 0.05 0.20 0.03 -0.55 8.43 8.16 3hn5B1 GLY 134 HA2 0.06 0.07 0.32 -0.51 4.01 3.95 3hn5B1 GLY 134 HA3 0.06 0.01 0.52 -0.51 4.01 4.09 3hn5B1 ASN 135 H 0.07 0.13 0.20 -0.55 8.53 8.37 3hn5B1 ASN 135 HA 0.31 0.28 0.73 -0.75 4.76 5.33 3hn5B1 ASN 135 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 3hn5B1 ASN 135 HB3 -0.05 -0.24 0.08 -0.04 2.79 2.54 3hn5B1 ASN 135 HD21 0.07 0.07 -0.01 -0.04 7.03 7.11 3hn5B1 ASN 135 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 3hn5B1 LYS 136 H 0.08 0.45 -0.27 -0.55 8.42 8.13 3hn5B1 LYS 136 HA -0.01 0.33 1.07 -0.75 4.32 4.95 3hn5B1 LYS 136 HB2 0.03 0.13 0.12 -0.04 1.87 2.10 3hn5B1 LYS 136 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 3hn5B1 LYS 136 HG2 -0.05 0.03 -0.13 -0.04 1.46 1.27 3hn5B1 LYS 136 HG3 -0.01 -0.18 -0.14 -0.04 1.46 1.09 3hn5B1 LYS 136 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 3hn5B1 LYS 136 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.55 3hn5B1 LYS 136 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 3hn5B1 LYS 136 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 3hn5B1 VAL 137 H 0.09 0.58 0.34 -0.55 8.24 8.70 3hn5B1 VAL 137 HA 0.07 0.42 1.02 -0.75 4.13 4.88 3hn5B1 VAL 137 HB 0.30 -0.08 0.06 -0.04 2.12 2.36 3hn5B1 VAL 137 HG13 -0.21 0.01 -0.24 -0.04 0.97 0.49 3hn5B1 VAL 137 HG23 0.23 -0.02 -0.23 -0.04 0.95 0.90 3hn5B1 ASN 138 H -0.00 0.73 0.30 -0.55 8.53 9.01 3hn5B1 ASN 138 HA 0.06 0.08 0.85 -0.75 4.76 4.98 3hn5B1 ASN 138 HB2 0.02 0.05 0.06 -0.04 2.88 2.98 3hn5B1 ASN 138 HB3 0.04 -0.00 -0.03 -0.04 2.79 2.76 3hn5B1 ASN 138 HD21 0.02 -0.05 -0.12 -0.04 7.03 6.84 3hn5B1 ASN 138 HD22 0.03 0.04 -0.16 -0.04 7.74 7.61 3hn5B1 ALA 139 H 0.15 0.24 0.15 -0.55 8.40 8.39 3hn5B1 ALA 139 HA 0.03 0.43 1.02 -0.75 4.34 5.07 3hn5B1 ALA 139 HB3 -0.19 -0.02 -0.08 -0.04 1.41 1.07 3hn5B1 SER 140 H 0.20 0.70 0.31 -0.55 8.46 9.12 3hn5B1 SER 140 HA 0.28 0.16 0.77 -0.75 4.49 4.95 3hn5B1 SER 140 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 3hn5B1 SER 140 HB3 0.09 -0.02 -0.11 -0.04 3.93 3.85 3hn5B1 PHE 141 H -0.17 0.59 0.40 -0.55 8.34 8.61 3hn5B1 PHE 141 HA 0.08 0.25 0.48 -0.75 4.62 4.67 3hn5B1 PHE 141 HB2 0.07 0.06 0.04 -0.04 3.15 3.28 3hn5B1 PHE 141 HB3 0.11 0.02 -0.19 -0.04 3.06 2.96 3hn5B1 PHE 141 HD2 0.15 0.07 -0.39 -0.04 7.28 7.07 3hn5B1 PHE 141 HE2 -0.21 -0.01 -0.18 -0.04 7.38 6.94 3hn5B1 PHE 141 HZ -0.49 -0.02 -0.10 -0.04 7.32 6.67 3hn5B1 LYS 142 H 0.25 0.81 0.25 -0.55 8.42 9.17 3hn5B1 LYS 142 HA 0.00 0.27 1.08 -0.75 4.32 4.93 3hn5B1 LYS 142 HB2 0.11 -0.09 -0.07 -0.04 1.87 1.78 3hn5B1 LYS 142 HB3 0.09 0.03 -0.07 -0.04 1.79 1.80 3hn5B1 LYS 142 HG2 0.03 0.04 -0.14 -0.04 1.46 1.35 3hn5B1 LYS 142 HG3 0.06 -0.02 -0.16 -0.04 1.46 1.30 3hn5B1 LYS 142 HD2 0.05 -0.06 -0.08 -0.04 1.69 1.56 3hn5B1 LYS 142 HD3 0.05 0.03 -0.09 -0.04 1.68 1.63 3hn5B1 LYS 142 HE2 0.02 0.10 -0.09 -0.04 2.99 2.98 3hn5B1 LYS 142 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.85 3hn5B1 VAL 143 H 0.10 0.72 0.30 -0.55 8.24 8.81 3hn5B1 VAL 143 HA 0.28 0.11 0.76 -0.75 4.13 4.52 3hn5B1 VAL 143 HB 0.15 0.08 0.28 -0.04 2.12 2.59 3hn5B1 VAL 143 HG13 0.26 -0.05 -0.26 -0.04 0.97 0.87 3hn5B1 VAL 143 HG23 0.16 0.04 -0.01 -0.04 0.95 1.10 3hn5B1 GLU 144 H 0.20 0.65 0.33 -0.55 8.60 9.23 3hn5B1 GLU 144 HA 0.12 0.09 0.73 -0.75 4.29 4.48 3hn5B1 GLU 144 HB2 0.11 0.01 0.04 -0.04 2.09 2.21 3hn5B1 GLU 144 HB3 0.12 -0.04 0.15 -0.04 1.99 2.17 3hn5B1 GLU 144 HG2 0.07 -0.00 -0.43 -0.04 2.34 1.94 3hn5B1 GLU 144 HG3 0.08 0.01 0.00 -0.04 2.34 2.39 3hn5B1 LYS 145 H 0.10 0.13 0.02 -0.55 8.42 8.12 3hn5B1 LYS 145 HA -0.16 0.11 0.68 -0.75 4.32 4.19 3hn5B1 LYS 145 HB2 0.18 -0.07 -0.14 -0.04 1.87 1.79 3hn5B1 LYS 145 HB3 0.04 -0.02 0.10 -0.04 1.79 1.88 3hn5B1 LYS 145 HG2 -0.11 0.19 -0.27 -0.04 1.46 1.23 3hn5B1 LYS 145 HG3 -0.19 -0.09 -0.06 -0.04 1.46 1.08 3hn5B1 LYS 145 HD2 0.17 -0.02 -0.31 -0.04 1.69 1.49 3hn5B1 LYS 145 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.63 3hn5B1 LYS 145 HE2 0.03 0.07 -0.04 -0.04 2.99 3.01 3hn5B1 LYS 145 HE3 0.13 -0.18 0.00 -0.04 2.99 2.90 3hn5B1 VAL 146 H -0.32 0.55 0.11 -0.55 8.24 8.03 3hn5B1 VAL 146 HA -0.08 0.13 0.72 -0.75 4.13 4.14 3hn5B1 VAL 146 HB -0.27 0.10 -0.16 -0.04 2.12 1.75 3hn5B1 VAL 146 HG13 -0.40 -0.01 -0.01 -0.04 0.97 0.51 3hn5B1 VAL 146 HG23 -0.14 -0.01 -0.29 -0.04 0.95 0.47 3hn5B1 ALA 147 H -0.23 0.63 0.30 -0.55 8.40 8.56 3hn5B1 ALA 147 HA -0.10 0.04 0.50 -0.75 4.34 4.04 3hn5B1 ALA 147 HB3 -0.18 -0.03 0.12 -0.04 1.41 1.28 3hn5B1 GLY 148 H -0.38 0.37 0.04 -0.55 8.43 7.92 3hn5B1 GLY 148 HA2 -0.54 -0.05 0.26 -0.51 4.01 3.18 3hn5B1 GLY 148 HA3 -0.08 0.08 0.48 -0.51 4.01 3.98 3hn5B1 GLY 149 H 0.13 0.06 0.17 -0.55 8.43 8.24 3hn5B1 GLY 149 HA2 0.10 0.01 0.33 -0.51 4.01 3.93 3hn5B1 GLY 149 HA3 0.15 0.28 0.85 -0.51 4.01 4.78 3hn5B1 GLY 150 H 0.36 -0.01 -0.02 -0.55 8.43 8.22 3hn5B1 GLY 150 HA2 0.14 -0.01 0.30 -0.51 4.01 3.93 3hn5B1 GLY 150 HA3 0.08 0.23 0.66 -0.51 4.01 4.47 3hn5B1 ILE 151 H 0.00 0.17 0.06 -0.55 8.25 7.93 3hn5B1 ILE 151 HA -0.15 0.16 0.84 -0.75 4.18 4.27 3hn5B1 ILE 151 HB -0.08 -0.04 -0.03 -0.04 1.89 1.70 3hn5B1 ILE 151 HG12 -0.87 0.06 -0.22 -0.04 1.49 0.42 3hn5B1 ILE 151 HG13 -0.31 -0.16 -0.27 -0.04 1.21 0.43 3hn5B1 ILE 151 HG23 -0.16 0.01 -0.25 -0.04 0.93 0.49 3hn5B1 ILE 151 HD13 -0.14 0.03 -0.19 -0.04 0.88 0.53 3hn5B1 ASP 152 H 0.02 0.65 0.26 -0.55 8.40 8.78 3hn5B1 ASP 152 HA -0.01 0.07 0.65 -0.75 4.63 4.59 3hn5B1 ASP 152 HB2 0.05 -0.09 -0.12 -0.04 2.71 2.52 3hn5B1 ASP 152 HB3 0.12 0.12 -0.06 -0.04 2.70 2.83 3hn5B1 ARG 153 H 0.06 0.35 0.19 -0.55 8.46 8.51 3hn5B1 ARG 153 HA -0.00 0.18 0.73 -0.75 4.34 4.49 3hn5B1 ARG 153 HB2 0.27 -0.09 -0.08 -0.04 1.90 1.95 3hn5B1 ARG 153 HB3 0.23 0.06 -0.18 -0.04 1.80 1.87 3hn5B1 ARG 153 HG2 -0.08 0.06 -0.07 -0.04 1.67 1.54 3hn5B1 ARG 153 HG3 -0.10 -0.05 -0.44 -0.04 1.67 1.03 3hn5B1 ARG 153 HD2 -0.25 -0.03 -0.15 -0.04 3.22 2.75 3hn5B1 ARG 153 HD3 -0.23 0.01 -0.15 -0.04 3.22 2.81 3hn5B1 VAL 154 H -0.02 0.53 0.30 -0.55 8.24 8.50 3hn5B1 VAL 154 HA -0.11 0.30 0.85 -0.75 4.13 4.42 3hn5B1 VAL 154 HB -0.16 0.06 0.11 -0.04 2.12 2.09 3hn5B1 VAL 154 HG13 -0.24 -0.03 -0.12 -0.04 0.97 0.55 3hn5B1 VAL 154 HG23 -0.86 0.00 -0.02 -0.04 0.95 0.03 3hn5B1 PHE 155 H -0.16 0.58 0.36 -0.55 8.34 8.56 3hn5B1 PHE 155 HA 0.08 0.15 0.77 -0.75 4.62 4.87 3hn5B1 PHE 155 HB2 -0.15 0.13 -0.09 -0.04 3.15 3.00 3hn5B1 PHE 155 HB3 -0.10 -0.04 -0.08 -0.04 3.06 2.80 3hn5B1 PHE 155 HD2 -0.01 0.01 -0.40 -0.04 7.28 6.84 3hn5B1 PHE 155 HE2 0.24 -0.02 -0.24 -0.04 7.38 7.32 3hn5B1 PHE 155 HZ 0.44 -0.06 -0.14 -0.04 7.32 7.52 3hn5B1 PHE 156 H -0.30 0.58 0.25 -0.55 8.34 8.31 3hn5B1 PHE 156 HA -0.03 0.28 0.81 -0.75 4.62 4.93 3hn5B1 PHE 156 HB2 -0.08 0.14 0.11 -0.04 3.15 3.28 3hn5B1 PHE 156 HB3 -0.41 -0.08 -0.09 -0.04 3.06 2.43 3hn5B1 PHE 156 HD2 -0.76 0.03 -0.13 -0.04 7.28 6.37 3hn5B1 PHE 156 HE2 0.07 0.03 -0.14 -0.04 7.38 7.29 3hn5B1 PHE 156 HZ 0.09 -0.00 -0.10 -0.04 7.32 7.27 3hn5B1 LEU 158 HA 0.14 0.17 0.47 -0.75 4.35 4.37 3hn5B1 LEU 158 HB2 0.07 -0.12 0.02 -0.04 1.64 1.56 3hn5B1 LEU 158 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 3hn5B1 LEU 158 HG 0.34 -0.03 -0.17 -0.04 1.64 1.73 3hn5B1 LEU 158 HD13 -0.09 -0.00 -0.15 -0.04 0.93 0.64 3hn5B1 LEU 158 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.82 3hn5B1 SER 159 H 0.12 0.57 0.33 -0.55 8.46 8.93 3hn5B1 SER 159 HA 0.09 -0.08 0.75 -0.75 4.49 4.50 3hn5B1 SER 159 HB2 0.11 0.10 -0.20 -0.04 3.95 3.92 3hn5B1 SER 159 HB3 0.10 0.12 -0.11 -0.04 3.93 4.01 3hn5B1 THR 160 H 0.07 0.09 0.12 -0.55 8.28 8.01 3hn5B1 THR 160 HA 0.12 0.35 0.81 -0.75 4.39 4.92 3hn5B1 THR 160 HB 0.06 0.06 0.14 -0.04 4.32 4.53 3hn5B1 THR 160 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 3hn5B1 THR 161 H 0.02 0.05 -0.12 -0.55 8.28 7.68 3hn5B1 THR 161 HA -0.22 0.30 0.75 -0.75 4.39 4.47 3hn5B1 THR 161 HB -0.15 -0.04 0.11 -0.04 4.32 4.20 3hn5B1 THR 161 HG23 0.02 0.03 -0.17 -0.04 1.22 1.05 3hn5B1 GLN 162 H -0.84 0.16 0.05 -0.55 8.47 7.30 3hn5B1 GLN 162 HA -1.05 0.12 0.21 -0.75 4.36 2.89 3hn5B1 GLN 162 HB2 -0.63 0.02 0.07 -0.04 2.15 1.56 3hn5B1 GLN 162 HB3 -0.92 0.03 0.06 -0.04 2.02 1.14 3hn5B1 GLN 162 HG2 -0.83 -0.01 0.04 -0.04 2.40 1.56 3hn5B1 GLN 162 HG3 -1.99 0.01 -0.20 -0.04 2.39 0.17 3hn5B1 GLN 162 HE21 -0.16 0.02 -0.01 -0.04 6.97 6.78 3hn5B1 GLN 162 HE22 -0.29 0.00 -0.00 -0.04 7.69 7.36 3hn5B1 PHE 163 H -0.33 0.02 -0.45 -0.55 8.34 7.03 3hn5B1 PHE 163 HA -0.11 0.07 0.67 -0.75 4.62 4.50 3hn5B1 PHE 163 HB2 -0.09 -0.01 0.09 -0.04 3.15 3.10 3hn5B1 PHE 163 HB3 -0.07 -0.01 0.01 -0.04 3.06 2.95 3hn5B1 PHE 163 HD2 -0.09 0.00 -0.01 -0.04 7.28 7.15 3hn5B1 PHE 163 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.27 3hn5B1 PHE 163 HZ -0.06 0.04 -0.02 -0.04 7.32 7.25 3hn5B1 VAL 164 H -0.01 0.26 0.16 -0.55 8.24 8.10 3hn5B1 VAL 164 HA 0.07 0.36 0.91 -0.75 4.13 4.72 3hn5B1 VAL 164 HB 0.01 -0.03 -0.08 -0.04 2.12 1.97 3hn5B1 VAL 164 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 3hn5B1 VAL 164 HG23 -0.01 -0.01 -0.52 -0.04 0.95 0.37 3hn5B1 ASN 165 H 0.14 0.70 0.23 -0.55 8.53 9.05 3hn5B1 ASN 165 HA 0.03 0.18 0.45 -0.75 4.76 4.67 3hn5B1 ASN 165 HB2 0.07 -0.09 0.15 -0.04 2.88 2.96 3hn5B1 ASN 165 HB3 -0.14 0.13 -0.13 -0.04 2.79 2.61 3hn5B1 ASN 165 HD21 0.02 0.06 -0.16 -0.04 7.03 6.91 3hn5B1 ASN 165 HD22 -0.00 -0.04 -0.20 -0.04 7.74 7.46 3hn5B1 ASP 166 H 0.50 0.14 0.06 -0.55 8.40 8.55 3hn5B1 ASP 166 HA 0.51 0.13 0.13 -0.75 4.63 4.64 3hn5B1 ASP 166 HB2 0.30 0.05 -0.00 -0.04 2.71 3.01 3hn5B1 ASP 166 HB3 0.87 -0.03 0.02 -0.04 2.70 3.53 3hn5B1 ALA 167 H 0.20 -0.06 -0.36 -0.55 8.40 7.64 3hn5B1 ALA 167 HA 0.09 0.23 0.79 -0.75 4.34 4.69 3hn5B1 ALA 167 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40 3hn5B1 GLU 168 H 0.10 0.01 -0.27 -0.55 8.60 7.89 3hn5B1 GLU 168 HA -0.15 0.17 0.67 -0.75 4.29 4.22 3hn5B1 GLU 168 HB2 0.04 -0.11 0.03 -0.04 2.09 2.00 3hn5B1 GLU 168 HB3 0.00 0.07 -0.05 -0.04 1.99 1.97 3hn5B1 GLU 168 HG2 -0.03 0.08 -0.18 -0.04 2.34 2.17 3hn5B1 GLU 168 HG3 0.00 -0.12 -0.23 -0.04 2.34 1.95 3hn5B1 HIS 169 H -0.40 0.21 -0.08 -0.55 8.41 7.60 3hn5B1 HIS 169 HA 0.07 0.04 0.63 -0.75 4.63 4.62 3hn5B1 HIS 169 HB2 0.09 0.36 0.06 -0.04 3.26 3.72 3hn5B1 HIS 169 HB3 0.11 0.05 -0.17 -0.04 3.20 3.15 3hn5B1 HIS 169 HD2 0.11 0.17 -0.57 -0.04 6.97 6.63 3hn5B1 HIS 169 HE1 -0.00 -0.06 -0.08 -0.04 7.75 7.57 3hn5B1 ASN 170 H 0.06 0.06 0.16 -0.55 8.53 8.27 3hn5B1 ASN 170 HA 0.03 0.13 0.15 -0.75 4.76 4.32 3hn5B1 ASN 170 HB2 0.02 0.04 0.16 -0.04 2.88 3.06 3hn5B1 ASN 170 HB3 0.01 -0.01 0.10 -0.04 2.79 2.85 3hn5B1 ASN 170 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 3hn5B1 ASN 170 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 3hn5B1 VAL 171 H 0.12 0.45 -0.26 -0.55 8.24 8.00 3hn5B1 VAL 171 HA 0.07 0.14 0.94 -0.75 4.13 4.53 3hn5B1 VAL 171 HB 0.06 0.02 -0.40 -0.04 2.12 1.75 3hn5B1 VAL 171 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 3hn5B1 VAL 171 HG23 0.03 -0.05 -0.20 -0.04 0.95 0.68 3hn5B1 ASP 172 H 0.13 0.58 0.22 -0.55 8.40 8.77 3hn5B1 ASP 172 HA 0.11 0.05 0.44 -0.75 4.63 4.48 3hn5B1 ASP 172 HB2 0.04 0.06 -0.30 -0.04 2.71 2.47 3hn5B1 ASP 172 HB3 0.06 -0.01 -0.11 -0.04 2.70 2.60 3hn5B1 ARG 173 H -0.05 0.21 0.18 -0.55 8.46 8.25 3hn5B1 ARG 173 HA -0.18 0.33 0.56 -0.75 4.34 4.30 3hn5B1 ARG 173 HB2 -1.30 0.11 0.03 -0.04 1.90 0.69 3hn5B1 ARG 173 HB3 -0.56 -0.07 0.09 -0.04 1.80 1.22 3hn5B1 ARG 173 HG2 -0.34 -0.11 -0.36 -0.04 1.67 0.81 3hn5B1 ARG 173 HG3 -0.21 0.06 -0.09 -0.04 1.67 1.39 3hn5B1 ARG 173 HD2 -0.33 0.03 -0.09 -0.04 3.22 2.79 3hn5B1 ARG 173 HD3 -0.39 0.03 -0.05 -0.04 3.22 2.77 3hn5B1 TYR 174 H -0.28 0.72 0.16 -0.55 8.29 8.33 3hn5B1 TYR 174 HA -0.20 0.13 0.96 -0.75 4.56 4.69 3hn5B1 TYR 174 HB2 -0.35 0.02 -0.10 -0.04 3.06 2.60 3hn5B1 TYR 174 HB3 -1.24 -0.02 0.10 -0.04 2.98 1.78 3hn5B1 TYR 174 HD2 -0.34 -0.02 0.00 -0.04 7.15 6.76 3hn5B1 TYR 174 HE2 0.18 -0.06 -0.01 -0.04 6.85 6.92 3hn5B1 ASP 175 H -0.38 0.19 0.19 -0.55 8.40 7.85 3hn5B1 ASP 175 HA -0.11 0.23 1.07 -0.75 4.63 5.06 3hn5B1 ASP 175 HB2 -0.21 -0.04 0.01 -0.04 2.71 2.43 3hn5B1 ASP 175 HB3 -0.13 0.02 -0.10 -0.04 2.70 2.45 3hn5B1 GLU 176 H -0.01 0.72 0.38 -0.55 8.60 9.15 3hn5B1 GLU 176 HA -0.08 0.09 0.80 -0.75 4.29 4.35 3hn5B1 GLU 176 HB2 0.04 0.02 0.09 -0.04 2.09 2.21 3hn5B1 GLU 176 HB3 0.09 -0.05 0.09 -0.04 1.99 2.08 3hn5B1 GLU 176 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 3hn5B1 GLU 176 HG3 -0.15 0.01 -0.38 -0.04 2.34 1.77 3hn5B1 THR 177 H -0.02 0.09 0.18 -0.55 8.28 7.98 3hn5B1 THR 177 HA -0.03 0.23 1.02 -0.75 4.39 4.85 3hn5B1 THR 177 HB -0.04 0.06 0.17 -0.04 4.32 4.47 3hn5B1 THR 177 HG23 -0.07 0.01 -0.16 -0.04 1.22 0.95 3hn5B1 ASP 178 H 0.03 0.06 0.11 -0.55 8.40 8.05 3hn5B1 ASP 178 HA 0.03 0.17 0.85 -0.75 4.63 4.93 3hn5B1 ASP 178 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 3hn5B1 ASP 178 HB3 0.04 0.02 0.02 -0.04 2.70 2.74 3hn5B1 ASN 179 H 0.05 0.18 0.19 -0.55 8.53 8.40 3hn5B1 ASN 179 HA 0.06 0.00 0.36 -0.75 4.76 4.43 3hn5B1 ASN 179 HB2 0.06 0.00 -0.12 -0.04 2.88 2.78 3hn5B1 ASN 179 HB3 0.14 0.23 -0.12 -0.04 2.79 2.99 3hn5B1 ASN 179 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 3hn5B1 ASN 179 HD22 0.08 0.06 0.02 -0.04 7.74 7.86 3hn5B1 LEU 180 H 0.08 0.23 -0.27 -0.55 8.37 7.86 3hn5B1 LEU 180 HA 0.27 0.19 0.28 -0.75 4.35 4.34 3hn5B1 LEU 180 HB2 0.03 0.12 -0.06 -0.04 1.64 1.69 3hn5B1 LEU 180 HB3 0.00 -0.02 -0.09 -0.04 1.64 1.49 3hn5B1 LEU 180 HG 0.02 -0.06 -0.51 -0.04 1.64 1.06 3hn5B1 LEU 180 HD13 -0.06 0.07 -0.27 -0.04 0.93 0.63 3hn5B1 LEU 180 HD23 -0.07 0.02 -0.25 -0.04 0.89 0.55 3hn5B1 ASP 181 H 0.07 0.04 -0.23 -0.55 8.40 7.74 3hn5B1 ASP 181 HA 0.07 0.00 0.48 -0.75 4.63 4.43 3hn5B1 ASP 181 HB2 0.04 0.00 0.01 -0.04 2.71 2.71 3hn5B1 ASP 181 HB3 0.03 0.07 0.03 -0.04 2.70 2.80 3hn5B1 ALA 182 H 0.07 0.28 -0.48 -0.55 8.40 7.73 3hn5B1 ALA 182 HA -0.08 0.09 0.39 -0.75 4.34 3.99 3hn5B1 ALA 182 HB3 -0.21 0.04 0.07 -0.04 1.41 1.27 3hn5B1 TYR 183 H 0.22 0.36 -0.47 -0.55 8.29 7.86 3hn5B1 TYR 183 HA 0.02 0.19 0.79 -0.75 4.56 4.81 3hn5B1 TYR 183 HB2 0.06 0.07 0.00 -0.04 3.06 3.15 3hn5B1 TYR 183 HB3 0.04 -0.04 0.05 -0.04 2.98 3.00 3hn5B1 TYR 183 HD2 0.03 -0.02 -0.13 -0.04 7.15 7.00 3hn5B1 TYR 183 HE2 -0.10 0.12 0.02 -0.04 6.85 6.85 3hn5B1 ASP 184 H 0.09 0.37 -0.28 -0.55 8.40 8.03 3hn5B1 ASP 184 HA 0.16 0.06 0.36 -0.75 4.63 4.46 3hn5B1 ASP 184 HB2 0.10 -0.08 0.14 -0.04 2.71 2.82 3hn5B1 ASP 184 HB3 0.09 0.12 0.24 -0.04 2.70 3.11 3hn5B1 GLU 185 H 0.14 0.70 -0.04 -0.55 8.60 8.85 3hn5B1 GLU 185 HA 0.09 0.05 0.61 -0.75 4.29 4.29 3hn5B1 GLU 185 HB2 0.05 -0.00 -0.45 -0.04 2.09 1.64 3hn5B1 GLU 185 HB3 0.05 -0.01 -0.16 -0.04 1.99 1.82 3hn5B1 GLU 185 HG2 0.04 0.13 -0.04 -0.04 2.34 2.43 3hn5B1 GLU 185 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 3hn5B1 THR 186 H 0.08 0.14 0.14 -0.55 8.28 8.09 3hn5B1 THR 186 HA 0.11 0.18 0.58 -0.75 4.39 4.51 3hn5B1 THR 186 HB 0.06 0.02 0.19 -0.04 4.32 4.54 3hn5B1 THR 186 HG23 0.06 0.02 0.00 -0.04 1.22 1.27 3hn5B1 GLY 187 H 0.09 0.63 0.39 -0.55 8.43 9.00 3hn5B1 GLY 187 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 3hn5B1 GLY 187 HA3 0.04 0.08 0.56 -0.51 4.01 4.18 3hn5B1 LYS 188 H 0.08 0.41 -0.09 -0.55 8.42 8.26 3hn5B1 LYS 188 HA 0.03 0.05 0.66 -0.75 4.32 4.31 3hn5B1 LYS 188 HB2 0.13 0.11 0.22 -0.04 1.87 2.30 3hn5B1 LYS 188 HB3 0.15 -0.01 0.07 -0.04 1.79 1.96 3hn5B1 LYS 188 HG2 0.03 0.00 -0.10 -0.04 1.46 1.36 3hn5B1 LYS 188 HG3 0.03 -0.09 -0.08 -0.04 1.46 1.28 3hn5B1 LYS 188 HD2 -0.14 0.05 0.09 -0.04 1.69 1.65 3hn5B1 LYS 188 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.61 3hn5B1 LYS 188 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.82 3hn5B1 LYS 188 HE3 -0.07 0.12 -0.00 -0.04 2.99 2.99 3hn5B1 LEU 189 H 0.03 0.17 0.21 -0.55 8.37 8.24 3hn5B1 LEU 189 HA -0.07 0.21 0.92 -0.75 4.35 4.66 3hn5B1 LEU 189 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 3hn5B1 LEU 189 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.68 3hn5B1 LEU 189 HG -0.08 0.01 -0.41 -0.04 1.64 1.11 3hn5B1 LEU 189 HD13 -0.01 0.04 -0.17 -0.04 0.93 0.74 3hn5B1 LEU 189 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3hn5B1 TYR 190 H -0.44 0.78 0.35 -0.55 8.29 8.43 3hn5B1 TYR 190 HA -0.43 0.11 0.80 -0.75 4.56 4.28 3hn5B1 TYR 190 HB2 -0.91 -0.00 -0.06 -0.04 3.06 2.04 3hn5B1 TYR 190 HB3 -1.91 -0.03 0.05 -0.04 2.98 1.04 3hn5B1 TYR 190 HD2 -1.42 -0.02 -0.28 -0.04 7.15 5.39 3hn5B1 TYR 190 HE2 -0.86 -0.02 -0.19 -0.04 6.85 5.74 3hn5B1 THR 191 H -0.71 0.22 0.11 -0.55 8.28 7.36 3hn5B1 THR 191 HA -0.02 0.22 1.07 -0.75 4.39 4.91 3hn5B1 THR 191 HB -0.14 -0.05 0.09 -0.04 4.32 4.18 3hn5B1 THR 191 HG23 0.03 0.06 -0.11 -0.04 1.22 1.17 3hn5B1 PHE 192 H 0.42 0.54 0.21 -0.55 8.34 8.96 3hn5B1 PHE 192 HA 0.31 -0.03 0.47 -0.75 4.62 4.61 3hn5B1 PHE 192 HB2 0.38 0.03 0.07 -0.04 3.15 3.58 3hn5B1 PHE 192 HB3 0.57 0.11 -0.03 -0.04 3.06 3.68 3hn5B1 PHE 192 HD2 0.37 0.08 -0.18 -0.04 7.28 7.51 3hn5B1 PHE 192 HE2 0.24 0.02 -0.23 -0.04 7.38 7.37 3hn5B1 PHE 192 HZ 0.10 -0.04 -0.30 -0.04 7.32 7.04 3hn5B1 ALA 193 H 0.41 0.04 0.13 -0.55 8.40 8.43 3hn5B1 ALA 193 HA 0.12 0.02 0.57 -0.75 4.34 4.30 3hn5B1 ALA 193 HB3 0.16 0.00 0.09 -0.04 1.41 1.62 3hn5B1 THR 194 H 0.06 0.04 0.17 -0.55 8.28 8.01 3hn5B1 THR 194 HA 0.07 0.17 0.62 -0.75 4.39 4.50 3hn5B1 THR 194 HB -0.00 -0.07 0.07 -0.04 4.32 4.28 3hn5B1 THR 194 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.00 3hn5B1 ARG 195 H 0.02 0.59 0.34 -0.55 8.46 8.86 3hn5B1 ARG 195 HA -0.29 0.10 0.87 -0.75 4.34 4.27 3hn5B1 ARG 195 HB2 0.16 0.04 0.14 -0.04 1.90 2.20 3hn5B1 ARG 195 HB3 -0.58 -0.01 -0.03 -0.04 1.80 1.14 3hn5B1 ARG 195 HG2 -0.25 0.19 -0.30 -0.04 1.67 1.27 3hn5B1 ARG 195 HG3 -0.19 -0.03 -0.07 -0.04 1.67 1.35 3hn5B1 ARG 195 HD2 -0.57 -0.01 0.03 -0.04 3.22 2.63 3hn5B1 ARG 195 HD3 -1.69 -0.03 -0.06 -0.04 3.22 1.39 3hn5B1 ASP 196 H -0.40 0.21 0.17 -0.55 8.40 7.83 3hn5B1 ASP 196 HA -0.25 0.31 1.04 -0.75 4.63 4.97 3hn5B1 ASP 196 HB2 -0.14 0.03 -0.06 -0.04 2.71 2.50 3hn5B1 ASP 196 HB3 -0.19 -0.00 0.11 -0.04 2.70 2.57 3hn5B1 TYR 197 H -0.30 0.77 0.27 -0.55 8.29 8.49 3hn5B1 TYR 197 HA -0.25 0.15 0.76 -0.75 4.56 4.46 3hn5B1 TYR 197 HB2 -2.05 0.11 0.03 -0.04 3.06 1.11 3hn5B1 TYR 197 HB3 -0.79 -0.02 0.15 -0.04 2.98 2.28 3hn5B1 TYR 197 HD2 -0.33 0.05 -0.11 -0.04 7.15 6.71 3hn5B1 TYR 197 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 3hn5B1 THR 198 H -0.12 0.11 -0.11 -0.55 8.28 7.62 3hn5B1 THR 198 HA 0.03 0.08 0.40 -0.75 4.39 4.15 3hn5B1 THR 198 HB -0.03 -0.00 0.03 -0.04 4.32 4.27 3hn5B1 THR 198 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 3hn5B1 ASP 199 H -0.03 0.09 -0.33 -0.55 8.40 7.58 3hn5B1 ASP 199 HA 0.03 0.23 0.74 -0.75 4.63 4.88 3hn5B1 ASP 199 HB2 -0.02 0.02 0.04 -0.04 2.71 2.71 3hn5B1 ASP 199 HB3 0.01 0.01 0.17 -0.04 2.70 2.84 3hn5B1 ASN 200 H 0.08 0.53 -0.38 -0.55 8.53 8.21 3hn5B1 ASN 200 HA 0.09 0.10 0.84 -0.75 4.76 5.04 3hn5B1 ASN 200 HB2 0.19 -0.04 0.05 -0.04 2.88 3.05 3hn5B1 ASN 200 HB3 0.21 0.07 0.22 -0.04 2.79 3.25 3hn5B1 ASN 200 HD21 0.14 0.38 0.12 -0.04 7.03 7.63 3hn5B1 ASN 200 HD22 0.30 -0.09 0.03 -0.04 7.74 7.95 3hn5B1 SER 201 H 0.07 0.19 0.10 -0.55 8.46 8.28 3hn5B1 SER 201 HA 0.08 0.00 0.19 -0.75 4.49 4.01 3hn5B1 SER 201 HB2 0.05 0.00 0.16 -0.04 3.95 4.12 3hn5B1 SER 201 HB3 0.04 0.00 0.13 -0.04 3.93 4.07 3hn5B1 PHE 203 HA -0.05 -0.06 0.29 -0.75 4.62 4.05 3hn5B1 PHE 203 HB2 -0.15 0.01 0.05 -0.04 3.15 3.02 3hn5B1 PHE 203 HB3 0.05 0.16 0.11 -0.04 3.06 3.34 3hn5B1 PHE 203 HD2 -0.20 0.04 -0.21 -0.04 7.28 6.87 3hn5B1 PHE 203 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.16 3hn5B1 PHE 203 HZ 0.05 0.08 -0.21 -0.04 7.32 7.21 3hn5B1 GLN 204 H 0.24 0.65 -0.41 -0.55 8.47 8.40 3hn5B1 GLN 204 HA 0.09 -0.00 0.49 -0.75 4.36 4.19 3hn5B1 GLN 204 HB2 0.09 0.00 0.09 -0.04 2.15 2.30 3hn5B1 GLN 204 HB3 0.07 -0.06 0.02 -0.04 2.02 2.01 3hn5B1 GLN 204 HG2 0.21 0.26 -0.03 -0.04 2.40 2.80 3hn5B1 GLN 204 HG3 0.11 -0.03 -0.03 -0.04 2.39 2.40 3hn5B1 GLN 204 HE21 0.28 -0.14 -0.12 -0.04 6.97 6.95 3hn5B1 GLN 204 HE22 0.26 0.34 -0.04 -0.04 7.69 8.21 3hn5B1 THR 205 H 0.03 0.64 0.29 -0.55 8.28 8.69 3hn5B1 THR 205 HA -0.00 0.03 0.50 -0.75 4.39 4.16 3hn5B1 THR 205 HB 0.01 0.04 0.05 -0.04 4.32 4.38 3hn5B1 THR 205 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 3hn5B1 ALA 206 H -0.06 0.17 -0.20 -0.55 8.40 7.76 3hn5B1 ALA 206 HA -0.06 0.04 0.50 -0.75 4.34 4.06 3hn5B1 ALA 206 HB3 -0.16 0.07 0.07 -0.04 1.41 1.35 3hn5B1 LEU 207 H -0.25 0.57 -0.17 -0.55 8.37 7.98 3hn5B1 LEU 207 HA -0.17 -0.01 0.41 -0.75 4.35 3.83 3hn5B1 LEU 207 HB2 -0.10 0.15 0.12 -0.04 1.64 1.77 3hn5B1 LEU 207 HB3 -0.09 -0.05 -0.01 -0.04 1.64 1.44 3hn5B1 LEU 207 HG -0.64 0.23 -0.01 -0.04 1.64 1.18 3hn5B1 LEU 207 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.87 3hn5B1 LEU 207 HD23 -0.34 -0.02 -0.11 -0.04 0.89 0.38 3hn5B1 LYS 208 H -0.06 0.42 -0.17 -0.55 8.42 8.06 3hn5B1 LYS 208 HA -0.03 0.03 0.48 -0.75 4.32 4.05 3hn5B1 LYS 208 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 3hn5B1 LYS 208 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.69 3hn5B1 LYS 208 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 3hn5B1 LYS 208 HG3 -0.01 0.13 0.08 -0.04 1.46 1.62 3hn5B1 LYS 208 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 3hn5B1 LYS 208 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 3hn5B1 LYS 208 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3hn5B1 LYS 208 HE3 0.02 0.02 -0.08 -0.04 2.99 2.90 3hn5B1 ARG 209 H -0.04 0.57 -0.05 -0.55 8.46 8.38 3hn5B1 ARG 209 HA -0.02 0.02 0.61 -0.75 4.34 4.20 3hn5B1 ARG 209 HB2 -0.03 0.10 0.18 -0.04 1.90 2.11 3hn5B1 ARG 209 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 3hn5B1 ARG 209 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 3hn5B1 ARG 209 HG3 -0.01 0.08 0.06 -0.04 1.67 1.76 3hn5B1 ARG 209 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 3hn5B1 ARG 209 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3hn5B1 GLY 210 H -0.06 0.27 -0.53 -0.55 8.43 7.56 3hn5B1 GLY 210 HA2 -0.08 0.02 0.28 -0.51 4.01 3.73 3hn5B1 GLY 210 HA3 -0.05 0.02 0.43 -0.51 4.01 3.90 3hn5B1 THR 211 H -0.08 0.42 -0.13 -0.55 8.28 7.94 3hn5B1 THR 211 HA -0.15 0.25 0.87 -0.75 4.39 4.61 3hn5B1 THR 211 HB 0.14 0.09 0.04 -0.04 4.32 4.55 3hn5B1 THR 211 HG23 0.02 0.03 -0.21 -0.04 1.22 1.01 3hn5B1 LEU 212 H -0.32 0.64 0.06 -0.55 8.37 8.21 3hn5B1 LEU 212 HA -0.05 0.27 0.79 -0.75 4.35 4.60 3hn5B1 LEU 212 HB2 -0.22 0.04 -0.25 -0.04 1.64 1.17 3hn5B1 LEU 212 HB3 -0.19 -0.14 -0.04 -0.04 1.64 1.22 3hn5B1 LEU 212 HG -0.08 -0.00 -0.28 -0.04 1.64 1.24 3hn5B1 LEU 212 HD13 -0.10 0.03 -0.03 -0.04 0.93 0.79 3hn5B1 LEU 212 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.48 3hn5B1 PHE 213 H 0.19 0.86 0.30 -0.55 8.34 9.14 3hn5B1 PHE 213 HA -0.03 0.16 1.10 -0.75 4.62 5.09 3hn5B1 PHE 213 HB2 -0.03 0.07 -0.17 -0.04 3.15 2.97 3hn5B1 PHE 213 HB3 -0.04 0.03 -0.07 -0.04 3.06 2.94 3hn5B1 PHE 213 HD2 -0.06 0.06 -0.46 -0.04 7.28 6.78 3hn5B1 PHE 213 HE2 -0.07 0.09 -0.15 -0.04 7.38 7.21 3hn5B1 PHE 213 HZ -0.07 0.01 -0.08 -0.04 7.32 7.15 3hn5B1 GLY 214 H 0.12 0.70 0.40 -0.55 8.43 9.11 3hn5B1 GLY 214 HA2 0.12 0.19 0.89 -0.51 4.01 4.71 3hn5B1 GLY 214 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 3hn5B1 ARG 215 H 0.14 0.33 0.23 -0.55 8.46 8.61 3hn5B1 ARG 215 HA 0.08 0.16 0.51 -0.75 4.34 4.34 3hn5B1 ARG 215 HB2 0.08 -0.02 -0.30 -0.04 1.90 1.62 3hn5B1 ARG 215 HB3 0.15 -0.02 -0.20 -0.04 1.80 1.70 3hn5B1 ARG 215 HG2 0.15 -0.05 0.00 -0.04 1.67 1.73 3hn5B1 ARG 215 HG3 0.06 0.09 -0.24 -0.04 1.67 1.53 3hn5B1 ARG 215 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.06 3hn5B1 ARG 215 HD3 -0.14 -0.05 -0.11 -0.04 3.22 2.88 3hn5B1 ILE 216 H 0.06 0.18 0.17 -0.55 8.25 8.12 3hn5B1 ILE 216 HA 0.03 0.27 1.02 -0.75 4.18 4.74 3hn5B1 ILE 216 HB -0.05 -0.08 0.06 -0.04 1.89 1.78 3hn5B1 ILE 216 HG12 0.15 0.05 -0.11 -0.04 1.49 1.53 3hn5B1 ILE 216 HG13 0.06 -0.07 -0.32 -0.04 1.21 0.83 3hn5B1 ILE 216 HG23 -0.35 0.00 -0.19 -0.04 0.93 0.35 3hn5B1 ILE 216 HD13 0.28 -0.01 -0.11 -0.04 0.88 1.00 3hn5B1 CYS 217 H -0.37 0.75 0.35 -0.55 8.50 8.68 3hn5B1 CYS 217 HA -0.56 0.29 1.09 -0.75 4.58 4.64 3hn5B1 CYS 217 HB2 -0.74 -0.00 -0.23 -0.04 2.97 1.95 3hn5B1 CYS 217 HB3 -1.89 -0.04 -0.01 -0.04 2.97 0.98 3hn5B1 ILE 218 H -0.46 0.54 0.26 -0.55 8.25 8.05 3hn5B1 ILE 218 HA -0.29 0.17 0.86 -0.75 4.18 4.16 3hn5B1 ILE 218 HB -0.22 0.01 0.06 -0.04 1.89 1.70 3hn5B1 ILE 218 HG12 -0.24 0.01 -0.02 -0.04 1.49 1.20 3hn5B1 ILE 218 HG13 -0.55 -0.04 -0.17 -0.04 1.21 0.41 3hn5B1 ILE 218 HG23 -0.30 -0.02 -0.29 -0.04 0.93 0.28 3hn5B1 ILE 218 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 3hn5B1 TRP 219 H 0.03 0.68 0.16 -0.55 7.97 8.29 3hn5B1 TRP 219 HA -0.14 0.21 0.89 -0.75 4.62 4.83 3hn5B1 TRP 219 HB2 0.08 -0.02 -0.08 -0.04 3.23 3.18 3hn5B1 TRP 219 HB3 -0.02 -0.15 0.10 -0.04 3.23 3.12 3hn5B1 TRP 219 HD1 -0.09 0.07 -0.33 -0.04 7.22 6.84 3hn5B1 TRP 219 HE1 -0.06 0.44 -0.14 -0.04 10.20 10.40 3hn5B1 TRP 219 HE3 0.30 -0.02 -0.15 -0.04 7.59 7.68 3hn5B1 TRP 219 HZ2 -0.01 0.21 -0.55 -0.04 7.44 7.05 3hn5B1 TRP 219 HZ3 0.22 -0.06 -0.05 -0.04 7.13 7.20 3hn5B1 TRP 219 HH2 0.06 0.05 -0.04 -0.04 7.19 7.22 3hn5B1 PRO 220 HA -0.05 0.06 0.65 -0.51 4.44 4.59 3hn5B1 PRO 220 HB2 -0.67 0.06 -0.11 -0.04 2.28 1.52 3hn5B1 PRO 220 HB3 0.04 0.03 -0.00 -0.04 2.02 2.04 3hn5B1 PRO 220 HG2 -0.04 0.04 0.07 -0.04 2.03 2.06 3hn5B1 PRO 220 HG3 0.13 -0.03 0.00 -0.04 2.03 2.09 3hn5B1 PRO 220 HD2 -0.51 0.24 0.25 -0.04 3.68 3.62 3hn5B1 PRO 220 HD3 -0.33 0.30 0.27 -0.04 3.65 3.85 3hn5B1 LYS 221 H 0.00 0.47 0.05 -0.55 8.42 8.38 3hn5B1 LYS 221 HA 0.03 -0.02 0.46 -0.75 4.32 4.04 3hn5B1 LYS 221 HB2 0.02 0.18 -0.12 -0.04 1.87 1.90 3hn5B1 LYS 221 HB3 0.01 0.02 -0.08 -0.04 1.79 1.69 3hn5B1 LYS 221 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.31 3hn5B1 LYS 221 HG3 0.02 -0.16 -0.63 -0.04 1.46 0.65 3hn5B1 LYS 221 HD2 0.03 0.17 0.04 -0.04 1.69 1.90 3hn5B1 LYS 221 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 3hn5B1 LYS 221 HE2 0.01 0.05 -0.09 -0.04 2.99 2.92 3hn5B1 LYS 221 HE3 0.02 -0.10 -0.17 -0.04 2.99 2.70 3hn5B1 GLY 222 H 0.02 0.13 0.13 -0.55 8.43 8.16 3hn5B1 GLY 222 HA2 0.01 -0.03 0.31 -0.51 4.01 3.80 3hn5B1 GLY 222 HA3 -0.04 0.14 0.59 -0.51 4.01 4.19 3hn5B1 SER 223 H -0.07 0.42 -0.27 -0.55 8.46 8.00 3hn5B1 SER 223 HA -0.05 0.16 0.52 -0.75 4.49 4.36 3hn5B1 SER 223 HB2 -0.50 -0.05 -0.03 -0.04 3.95 3.33 3hn5B1 SER 223 HB3 -0.31 0.09 0.07 -0.04 3.93 3.73 3hn5B1 ASP 224 H -0.04 0.26 0.18 -0.55 8.40 8.25 3hn5B1 ASP 224 HA 0.23 0.13 0.73 -0.75 4.63 4.97 3hn5B1 ASP 224 HB2 0.08 -0.04 0.19 -0.04 2.71 2.91 3hn5B1 ASP 224 HB3 0.03 0.11 0.20 -0.04 2.70 3.00 3hn5B1 GLN 225 H -0.34 0.19 -0.33 -0.55 8.47 7.44 3hn5B1 GLN 225 HA -0.50 0.10 0.80 -0.75 4.36 4.01 3hn5B1 GLN 225 HB2 -0.36 -0.16 -0.15 -0.04 2.15 1.45 3hn5B1 GLN 225 HB3 -0.32 0.16 -0.04 -0.04 2.02 1.78 3hn5B1 GLN 225 HG2 -0.10 0.03 -0.30 -0.04 2.40 1.99 3hn5B1 GLN 225 HG3 -0.15 -0.00 -0.09 -0.04 2.39 2.11 3hn5B1 GLN 225 HE21 0.13 -0.10 0.06 -0.04 6.97 7.02 3hn5B1 GLN 225 HE22 0.08 0.11 0.06 -0.04 7.69 7.89 3hn5B1 GLY 226 H -1.18 0.05 0.12 -0.55 8.43 6.87 3hn5B1 GLY 226 HA2 -1.09 0.15 0.76 -0.51 4.01 3.31 3hn5B1 GLY 226 HA3 -0.90 -0.03 0.28 -0.51 4.01 2.85 3hn5B1 ILE 227 H -0.49 0.63 0.43 -0.55 8.25 8.28 3hn5B1 ILE 227 HA -0.06 0.26 0.92 -0.75 4.18 4.54 3hn5B1 ILE 227 HB -0.06 0.01 0.22 -0.04 1.89 2.02 3hn5B1 ILE 227 HG12 0.04 0.06 0.20 -0.04 1.49 1.75 3hn5B1 ILE 227 HG13 0.02 0.03 0.21 -0.04 1.21 1.43 3hn5B1 ILE 227 HG23 -0.09 0.02 -0.01 -0.04 0.93 0.82 3hn5B1 ILE 227 HD13 0.12 0.03 0.19 -0.04 0.88 1.18 3hn5B1 TYR 228 H 0.14 0.52 0.33 -0.55 8.29 8.72 3hn5B1 TYR 228 HA -0.14 0.19 1.17 -0.75 4.56 5.03 3hn5B1 TYR 228 HB2 -0.02 0.01 -0.17 -0.04 3.06 2.84 3hn5B1 TYR 228 HB3 -0.04 0.13 0.08 -0.04 2.98 3.11 3hn5B1 TYR 228 HD2 -0.05 0.16 -0.23 -0.04 7.15 6.98 3hn5B1 TYR 228 HE2 0.02 -0.04 -0.16 -0.04 6.85 6.63 3hn5B1 SER 229 H 0.05 0.44 0.33 -0.55 8.46 8.73 3hn5B1 SER 229 HA 0.05 0.12 0.87 -0.75 4.49 4.77 3hn5B1 SER 229 HB2 0.05 -0.01 0.17 -0.04 3.95 4.12 3hn5B1 SER 229 HB3 0.01 -0.08 0.15 -0.04 3.93 3.96 3hn5B1 LYS 230 H 0.05 0.05 0.16 -0.55 8.42 8.13 3hn5B1 LYS 230 HA 0.03 0.07 0.65 -0.75 4.32 4.32 3hn5B1 LYS 230 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 3hn5B1 LYS 230 HB3 0.03 0.08 0.12 -0.04 1.79 1.98 3hn5B1 LYS 230 HG2 0.03 0.04 0.09 -0.04 1.46 1.58 3hn5B1 LYS 230 HG3 0.04 -0.04 0.12 -0.04 1.46 1.54 3hn5B1 LYS 230 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 3hn5B1 LYS 230 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 3hn5B1 LYS 230 HE2 0.03 0.02 0.05 -0.04 2.99 3.04 3hn5B1 LYS 230 HE3 0.04 0.04 0.05 -0.04 2.99 3.08 3hn5B1 VAL 231 H 0.01 0.07 0.17 -0.55 8.24 7.94 3hn5B1 VAL 231 HA 0.05 0.23 0.71 -0.75 4.13 4.37 3hn5B1 VAL 231 HB -0.01 -0.09 0.15 -0.04 2.12 2.13 3hn5B1 VAL 231 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.89 3hn5B1 VAL 231 HG23 -0.06 0.07 0.11 -0.04 0.95 1.02 3hn5B1 ILE 232 H 0.09 0.75 0.37 -0.55 8.25 8.90 3hn5B1 ILE 232 HA 0.04 0.13 0.80 -0.75 4.18 4.39 3hn5B1 ILE 232 HB 0.02 -0.05 0.02 -0.04 1.89 1.84 3hn5B1 ILE 232 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 3hn5B1 ILE 232 HG13 0.04 0.12 -0.42 -0.04 1.21 0.92 3hn5B1 ILE 232 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 3hn5B1 ILE 232 HD13 0.03 -0.03 -0.20 -0.04 0.88 0.65 3hn5B1 ARG 233 H -0.02 0.20 0.08 -0.55 8.46 8.18 3hn5B1 ARG 233 HA -0.40 0.17 1.05 -0.75 4.34 4.41 3hn5B1 ARG 233 HB2 -0.18 -0.01 0.04 -0.04 1.90 1.71 3hn5B1 ARG 233 HB3 -0.14 -0.01 0.15 -0.04 1.80 1.76 3hn5B1 ARG 233 HG2 -0.31 -0.11 -0.18 -0.04 1.67 1.02 3hn5B1 ARG 233 HG3 -0.89 0.14 0.03 -0.04 1.67 0.91 3hn5B1 ARG 233 HD2 -0.41 -0.04 -0.03 -0.04 3.22 2.69 3hn5B1 ARG 233 HD3 -0.17 -0.04 -0.01 -0.04 3.22 2.96 3hn5B1 LEU 234 H -0.23 0.56 0.27 -0.55 8.37 8.42 3hn5B1 LEU 234 HA -0.08 0.00 0.56 -0.75 4.35 4.07 3hn5B1 LEU 234 HB2 -0.11 0.00 -0.10 -0.04 1.64 1.39 3hn5B1 LEU 234 HB3 -0.06 0.00 -0.08 -0.04 1.64 1.45 3hn5B1 LEU 234 HG -0.05 0.00 -0.15 -0.04 1.64 1.40 3hn5B1 LEU 234 HD13 -0.03 0.00 -0.29 -0.04 0.93 0.57 3hn5B1 LEU 234 HD23 -0.03 0.01 -0.25 -0.04 0.89 0.58 3hn5B1 LYS 235 H -0.27 0.50 0.04 -0.55 8.42 8.14 3hn5B1 LYS 235 HA -0.12 0.22 0.41 -0.75 4.32 4.07 3hn5B1 LYS 235 HB2 -0.13 0.05 -0.25 -0.04 1.87 1.49 3hn5B1 LYS 235 HB3 -0.17 -0.07 -0.18 -0.04 1.79 1.32 3hn5B1 LYS 235 HG2 -0.11 0.12 -0.07 -0.04 1.46 1.35 3hn5B1 LYS 235 HG3 -0.09 0.02 0.04 -0.04 1.46 1.39 3hn5B1 LYS 235 HD2 -0.10 -0.03 -0.04 -0.04 1.69 1.48 3hn5B1 LYS 235 HD3 -0.13 -0.02 -0.06 -0.04 1.68 1.43 3hn5B1 LYS 235 HE2 -0.07 0.02 0.06 -0.04 2.99 2.96 3hn5B1 LYS 235 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.87