============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 41.386 -11.649 49.934 -99.200 -91.000 PHE 8 1.000 41.850 -14.001 45.111 -99.200 -91.000 PHE 11 1.000 37.677 -14.339 41.701 -99.200 -91.000 PHE 20 1.000 36.819 -22.476 43.290 -99.200 -91.000 TYR 48 0.840 42.089 -15.351 51.444 -99.200 -91.000 TRP 55 1.040 36.025 -11.662 68.038 -99.200 -91.000 TRP6 55 1.020 36.263 -12.545 70.216 -99.200 -91.000 PHE 65 1.000 35.284 -6.011 57.135 -99.200 -91.000 PHE 69 1.000 31.454 -7.165 46.950 -99.200 -91.000 PHE 71 1.000 26.777 -7.428 42.417 -99.200 -91.000 TYR 79 0.840 14.700 -21.677 33.914 -99.200 -91.000 PHE 87 1.000 31.849 -9.282 51.873 -99.200 -91.000 PHE 88 1.000 29.109 -16.656 53.130 -99.200 -91.000 HIS 116 0.900 27.502 -18.271 64.254 -99.200 -91.000 PHE 117 1.000 23.536 -15.346 57.403 -99.200 -91.000 PHE 122 1.000 25.283 -6.483 47.019 -99.200 -91.000 TYR 125 0.840 10.727 -14.010 44.221 -99.200 -91.000 TYR 130 0.840 13.169 -16.749 53.875 -99.200 -91.000 HIS 137 0.900 15.379 -6.532 49.230 -99.200 -91.000 TRP 153 1.040 20.960 -2.013 43.812 -99.200 -91.000 TRP6 153 1.020 21.271 -4.275 43.201 -99.200 -91.000 TYR 167 0.840 33.106 -3.792 61.735 -99.200 -91.000 PHE 204 1.000 36.009 -11.421 56.141 -99.200 -91.000 PHE 206 1.000 32.352 -12.230 46.987 -99.200 -91.000 HIS 218 0.900 22.714 -15.632 40.935 -99.200 -91.000 TRP 223 1.040 36.726 -10.113 47.749 -99.200 -91.000 TRP6 223 1.020 36.795 -12.279 48.698 -99.200 -91.000 PHE 225 1.000 39.357 -8.957 53.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qf3D1 ALA 1 HA 0.03 -0.16 0.32 -0.75 4.34 3.78 1qf3D1 ALA 1 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.31 1qf3D1 GLU 2 H 0.04 0.65 0.27 -0.55 8.60 9.01 1qf3D1 GLU 2 HA 0.03 0.16 0.90 -0.75 4.29 4.62 1qf3D1 GLU 2 HB2 0.04 -0.00 0.06 -0.04 2.09 2.14 1qf3D1 GLU 2 HB3 0.05 -0.09 0.23 -0.04 1.99 2.14 1qf3D1 GLU 2 HG2 0.05 0.02 -0.13 -0.04 2.34 2.24 1qf3D1 GLU 2 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 1qf3D1 THR 3 H 0.03 0.25 0.19 -0.55 8.28 8.19 1qf3D1 THR 3 HA 0.03 0.44 1.28 -0.75 4.39 5.38 1qf3D1 THR 3 HB 0.01 -0.00 0.10 -0.04 4.32 4.38 1qf3D1 THR 3 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 1qf3D1 VAL 4 H 0.05 0.50 0.36 -0.55 8.24 8.61 1qf3D1 VAL 4 HA 0.07 0.18 0.95 -0.75 4.13 4.57 1qf3D1 VAL 4 HB 0.22 -0.06 0.14 -0.04 2.12 2.38 1qf3D1 VAL 4 HG13 0.18 0.01 -0.14 -0.04 0.97 0.98 1qf3D1 VAL 4 HG23 0.12 0.01 -0.11 -0.04 0.95 0.93 1qf3D1 SER 5 H 0.03 0.27 0.20 -0.55 8.46 8.41 1qf3D1 SER 5 HA -0.15 0.29 0.83 -0.75 4.49 4.70 1qf3D1 SER 5 HB2 -0.17 0.08 0.23 -0.04 3.95 4.05 1qf3D1 SER 5 HB3 -0.11 -0.06 0.01 -0.04 3.93 3.73 1qf3D1 PHE 6 H -0.64 0.58 0.43 -0.55 8.34 8.16 1qf3D1 PHE 6 HA -0.28 0.12 0.68 -0.75 4.62 4.39 1qf3D1 PHE 6 HB2 -0.63 -0.01 0.08 -0.04 3.15 2.55 1qf3D1 PHE 6 HB3 -0.34 0.09 -0.05 -0.04 3.06 2.72 1qf3D1 PHE 6 HD2 -0.73 0.02 -0.33 -0.04 7.28 6.21 1qf3D1 PHE 6 HE2 -1.87 0.01 -0.17 -0.04 7.38 5.32 1qf3D1 PHE 6 HZ -1.91 0.01 -0.12 -0.04 7.32 5.25 1qf3D1 ASN 7 H -0.33 0.26 0.22 -0.55 8.53 8.13 1qf3D1 ASN 7 HA -0.18 0.21 1.09 -0.75 4.76 5.14 1qf3D1 ASN 7 HB2 -0.15 0.02 -0.11 -0.04 2.88 2.60 1qf3D1 ASN 7 HB3 -0.14 -0.01 0.10 -0.04 2.79 2.70 1qf3D1 ASN 7 HD21 -0.02 0.01 -0.11 -0.04 7.03 6.87 1qf3D1 ASN 7 HD22 -0.06 -0.01 -0.06 -0.04 7.74 7.57 1qf3D1 PHE 8 H 0.13 0.77 0.32 -0.55 8.34 9.00 1qf3D1 PHE 8 HA -0.11 0.16 1.06 -0.75 4.62 4.98 1qf3D1 PHE 8 HB2 0.03 -0.02 0.17 -0.04 3.15 3.29 1qf3D1 PHE 8 HB3 -0.89 0.06 -0.11 -0.04 3.06 2.08 1qf3D1 PHE 8 HD2 0.06 0.08 -0.01 -0.04 7.28 7.37 1qf3D1 PHE 8 HE2 -0.41 -0.01 -0.06 -0.04 7.38 6.86 1qf3D1 PHE 8 HZ -0.03 0.00 -0.07 -0.04 7.32 7.19 1qf3D1 ASN 9 H -0.00 0.18 0.19 -0.55 8.53 8.35 1qf3D1 ASN 9 HA 0.05 0.09 0.72 -0.75 4.76 4.87 1qf3D1 ASN 9 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1qf3D1 ASN 9 HB3 0.03 0.03 0.08 -0.04 2.79 2.88 1qf3D1 ASN 9 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 1qf3D1 ASN 9 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 1qf3D1 SER 10 H -0.07 0.14 0.14 -0.55 8.46 8.13 1qf3D1 SER 10 HA 0.05 0.26 0.57 -0.75 4.49 4.61 1qf3D1 SER 10 HB2 0.09 0.05 0.12 -0.04 3.95 4.16 1qf3D1 SER 10 HB3 0.06 0.10 -0.02 -0.04 3.93 4.03 1qf3D1 PHE 11 H 0.34 0.77 0.29 -0.55 8.34 9.19 1qf3D1 PHE 11 HA 0.11 0.10 0.88 -0.75 4.62 4.95 1qf3D1 PHE 11 HB2 0.12 0.09 -0.06 -0.04 3.15 3.26 1qf3D1 PHE 11 HB3 0.09 -0.05 -0.02 -0.04 3.06 3.04 1qf3D1 PHE 11 HD2 -0.10 0.14 -0.04 -0.04 7.28 7.24 1qf3D1 PHE 11 HE2 0.10 -0.00 -0.45 -0.04 7.38 6.98 1qf3D1 PHE 11 HZ 0.48 -0.04 -0.36 -0.04 7.32 7.37 1qf3D1 SER 12 H 0.25 0.22 0.15 -0.55 8.46 8.53 1qf3D1 SER 12 HA 0.13 0.17 0.72 -0.75 4.49 4.76 1qf3D1 SER 12 HB2 0.08 0.08 0.01 -0.04 3.95 4.07 1qf3D1 SER 12 HB3 0.10 0.07 -0.17 -0.04 3.93 3.89 1qf3D1 GLU 13 H 0.03 0.19 0.11 -0.55 8.60 8.38 1qf3D1 GLU 13 HA -0.07 0.07 0.66 -0.75 4.29 4.20 1qf3D1 GLU 13 HB2 -0.18 0.05 0.04 -0.04 2.09 1.95 1qf3D1 GLU 13 HB3 -0.35 0.00 0.08 -0.04 1.99 1.69 1qf3D1 GLU 13 HG2 -0.04 -0.03 0.17 -0.04 2.34 2.41 1qf3D1 GLU 13 HG3 -0.05 0.02 0.10 -0.04 2.34 2.38 1qf3D1 GLY 14 H 0.12 0.19 0.16 -0.55 8.43 8.36 1qf3D1 GLY 14 HA2 0.04 0.02 0.28 -0.51 4.01 3.84 1qf3D1 GLY 14 HA3 0.03 0.21 0.83 -0.51 4.01 4.58 1qf3D1 ASN 15 H 0.16 0.24 -0.04 -0.55 8.53 8.35 1qf3D1 ASN 15 HA 0.08 0.16 0.64 -0.75 4.76 4.89 1qf3D1 ASN 15 HB2 0.13 0.04 0.09 -0.04 2.88 3.10 1qf3D1 ASN 15 HB3 0.15 0.03 0.25 -0.04 2.79 3.17 1qf3D1 ASN 15 HD21 0.34 0.03 0.01 -0.04 7.03 7.37 1qf3D1 ASN 15 HD22 0.20 0.02 0.04 -0.04 7.74 7.95 1qf3D1 PRO 16 HA 0.00 0.13 0.41 -0.51 4.44 4.47 1qf3D1 PRO 16 HB2 -0.03 0.03 0.05 -0.04 2.28 2.29 1qf3D1 PRO 16 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 1qf3D1 PRO 16 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1qf3D1 PRO 16 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1qf3D1 PRO 16 HD2 0.04 0.02 0.32 -0.04 3.68 4.03 1qf3D1 PRO 16 HD3 0.03 0.31 0.31 -0.04 3.65 4.26 1qf3D1 ALA 17 H 0.02 0.02 -0.53 -0.55 8.40 7.36 1qf3D1 ALA 17 HA -0.21 0.11 0.56 -0.75 4.34 4.05 1qf3D1 ALA 17 HB3 0.08 -0.00 0.07 -0.04 1.41 1.52 1qf3D1 ILE 18 H -0.06 0.50 -0.13 -0.55 8.25 8.01 1qf3D1 ILE 18 HA -0.24 0.22 1.11 -0.75 4.18 4.52 1qf3D1 ILE 18 HB -0.21 0.02 0.10 -0.04 1.89 1.77 1qf3D1 ILE 18 HG12 -0.31 0.07 -0.10 -0.04 1.49 1.11 1qf3D1 ILE 18 HG13 -0.14 -0.15 -0.27 -0.04 1.21 0.61 1qf3D1 ILE 18 HG23 -0.86 0.00 -0.14 -0.04 0.93 -0.11 1qf3D1 ILE 18 HD13 -0.15 -0.00 -0.02 -0.04 0.88 0.67 1qf3D1 ASN 19 H -0.31 0.66 0.28 -0.55 8.53 8.61 1qf3D1 ASN 19 HA -0.10 0.15 0.89 -0.75 4.76 4.95 1qf3D1 ASN 19 HB2 -0.16 -0.01 0.00 -0.04 2.88 2.66 1qf3D1 ASN 19 HB3 -0.10 0.03 -0.16 -0.04 2.79 2.52 1qf3D1 ASN 19 HD21 -0.08 0.02 -0.05 -0.04 7.03 6.88 1qf3D1 ASN 19 HD22 -0.08 0.02 -0.10 -0.04 7.74 7.53 1qf3D1 PHE 20 H 0.18 0.18 0.14 -0.55 8.34 8.29 1qf3D1 PHE 20 HA -0.05 0.23 0.97 -0.75 4.62 5.02 1qf3D1 PHE 20 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.15 1qf3D1 PHE 20 HB3 -0.04 0.05 -0.00 -0.04 3.06 3.03 1qf3D1 PHE 20 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.14 1qf3D1 PHE 20 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.20 1qf3D1 PHE 20 HZ 0.02 0.04 -0.19 -0.04 7.32 7.15 1qf3D1 GLN 21 H 0.06 0.68 0.35 -0.55 8.47 9.02 1qf3D1 GLN 21 HA 0.03 0.14 0.84 -0.75 4.36 4.62 1qf3D1 GLN 21 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 1qf3D1 GLN 21 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1qf3D1 GLN 21 HG2 -0.01 0.07 -0.14 -0.04 2.40 2.28 1qf3D1 GLN 21 HG3 -0.03 -0.01 -0.47 -0.04 2.39 1.85 1qf3D1 GLN 21 HE21 -0.02 0.46 0.06 -0.04 6.97 7.43 1qf3D1 GLN 21 HE22 -0.02 -0.03 -0.08 -0.04 7.69 7.51 1qf3D1 GLY 22 H 0.00 0.14 0.16 -0.55 8.43 8.19 1qf3D1 GLY 22 HA2 -0.02 0.02 0.42 -0.51 4.01 3.92 1qf3D1 GLY 22 HA3 -0.02 0.19 0.69 -0.51 4.01 4.37 1qf3D1 ASP 23 H -0.02 0.70 0.48 -0.55 8.40 9.00 1qf3D1 ASP 23 HA -0.02 0.12 0.49 -0.75 4.63 4.47 1qf3D1 ASP 23 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 1qf3D1 ASP 23 HB3 -0.02 -0.08 0.08 -0.04 2.70 2.63 1qf3D1 VAL 24 H 0.02 0.09 -0.62 -0.55 8.24 7.19 1qf3D1 VAL 24 HA 0.03 0.16 0.36 -0.75 4.13 3.93 1qf3D1 VAL 24 HB 0.18 -0.05 -0.08 -0.04 2.12 2.14 1qf3D1 VAL 24 HG13 0.23 -0.02 -0.18 -0.04 0.97 0.96 1qf3D1 VAL 24 HG23 0.06 0.11 0.06 -0.04 0.95 1.15 1qf3D1 THR 25 H 0.02 0.53 0.29 -0.55 8.28 8.57 1qf3D1 THR 25 HA -0.09 0.10 0.68 -0.75 4.39 4.32 1qf3D1 THR 25 HB -0.02 0.16 -0.25 -0.04 4.32 4.18 1qf3D1 THR 25 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.06 1qf3D1 VAL 26 H -0.09 0.19 0.09 -0.55 8.24 7.89 1qf3D1 VAL 26 HA 0.05 0.25 1.07 -0.75 4.13 4.74 1qf3D1 VAL 26 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 1qf3D1 VAL 26 HG13 0.11 0.03 -0.23 -0.04 0.97 0.84 1qf3D1 VAL 26 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 1qf3D1 LEU 27 H 0.05 0.47 0.13 -0.55 8.37 8.48 1qf3D1 LEU 27 HA 0.02 0.10 0.48 -0.75 4.35 4.20 1qf3D1 LEU 27 HB2 0.06 -0.11 0.02 -0.04 1.64 1.57 1qf3D1 LEU 27 HB3 0.04 -0.07 0.11 -0.04 1.64 1.68 1qf3D1 LEU 27 HG 0.04 0.08 -0.13 -0.04 1.64 1.59 1qf3D1 LEU 27 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 1qf3D1 LEU 27 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1qf3D1 SER 28 H 0.03 0.14 0.17 -0.55 8.46 8.26 1qf3D1 SER 28 HA 0.03 0.17 0.40 -0.75 4.49 4.34 1qf3D1 SER 28 HB2 0.03 0.05 0.09 -0.04 3.95 4.07 1qf3D1 SER 28 HB3 0.02 0.04 0.14 -0.04 3.93 4.08 1qf3D1 ASN 29 H 0.05 -0.03 -0.33 -0.55 8.53 7.68 1qf3D1 ASN 29 HA 0.05 0.22 0.70 -0.75 4.76 4.98 1qf3D1 ASN 29 HB2 0.06 0.07 0.15 -0.04 2.88 3.12 1qf3D1 ASN 29 HB3 0.04 -0.00 0.04 -0.04 2.79 2.83 1qf3D1 ASN 29 HD21 0.05 -0.01 -0.05 -0.04 7.03 6.98 1qf3D1 ASN 29 HD22 0.05 0.05 -0.01 -0.04 7.74 7.78 1qf3D1 GLY 30 H 0.09 0.44 -0.37 -0.55 8.43 8.04 1qf3D1 GLY 30 HA2 0.14 0.25 0.38 -0.51 4.01 4.27 1qf3D1 GLY 30 HA3 0.13 0.11 0.68 -0.51 4.01 4.42 1qf3D1 ASN 31 H 0.12 -0.11 -0.33 -0.55 8.53 7.66 1qf3D1 ASN 31 HA 0.26 0.29 0.65 -0.75 4.76 5.20 1qf3D1 ASN 31 HB2 0.09 -0.15 -0.06 -0.04 2.88 2.72 1qf3D1 ASN 31 HB3 0.10 0.02 -0.03 -0.04 2.79 2.84 1qf3D1 ASN 31 HD21 0.08 0.05 -0.07 -0.04 7.03 7.04 1qf3D1 ASN 31 HD22 0.07 -0.06 -0.09 -0.04 7.74 7.62 1qf3D1 ILE 32 H 0.04 0.50 0.32 -0.55 8.25 8.57 1qf3D1 ILE 32 HA 0.04 0.24 0.98 -0.75 4.18 4.68 1qf3D1 ILE 32 HB -0.27 -0.01 0.19 -0.04 1.89 1.76 1qf3D1 ILE 32 HG12 0.07 0.02 -0.13 -0.04 1.49 1.42 1qf3D1 ILE 32 HG13 -0.25 0.05 -0.18 -0.04 1.21 0.78 1qf3D1 ILE 32 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 1qf3D1 ILE 32 HD13 -0.61 -0.01 -0.11 -0.04 0.88 0.10 1qf3D1 GLN 33 H 0.03 0.74 0.30 -0.55 8.47 8.99 1qf3D1 GLN 33 HA 0.04 0.26 0.99 -0.75 4.36 4.90 1qf3D1 GLN 33 HB2 0.03 -0.08 0.02 -0.04 2.15 2.08 1qf3D1 GLN 33 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 1qf3D1 GLN 33 HG2 0.03 0.18 -0.06 -0.04 2.40 2.50 1qf3D1 GLN 33 HG3 0.04 -0.08 0.08 -0.04 2.39 2.39 1qf3D1 GLN 33 HE21 0.00 -0.08 0.02 -0.04 6.97 6.87 1qf3D1 GLN 33 HE22 0.01 0.30 0.10 -0.04 7.69 8.06 1qf3D1 LEU 34 H 0.04 0.52 0.18 -0.55 8.37 8.57 1qf3D1 LEU 34 HA 0.00 0.07 0.49 -0.75 4.35 4.17 1qf3D1 LEU 34 HB2 -0.03 -0.03 -0.01 -0.04 1.64 1.52 1qf3D1 LEU 34 HB3 -0.07 0.06 -0.13 -0.04 1.64 1.46 1qf3D1 LEU 34 HG -0.02 0.02 -0.24 -0.04 1.64 1.35 1qf3D1 LEU 34 HD13 -0.05 -0.01 -0.30 -0.04 0.93 0.52 1qf3D1 LEU 34 HD23 -0.01 0.02 -0.32 -0.04 0.89 0.54 1qf3D1 THR 35 H 0.06 0.05 -0.04 -0.55 8.28 7.79 1qf3D1 THR 35 HA -0.02 0.24 0.86 -0.75 4.39 4.71 1qf3D1 THR 35 HB -0.01 0.00 -0.13 -0.04 4.32 4.14 1qf3D1 THR 35 HG23 -0.12 -0.03 -0.49 -0.04 1.22 0.54 1qf3D1 ASN 36 H -0.03 0.13 0.06 -0.55 8.53 8.15 1qf3D1 ASN 36 HA -0.02 0.16 0.77 -0.75 4.76 4.91 1qf3D1 ASN 36 HB2 -0.02 0.15 0.05 -0.04 2.88 3.01 1qf3D1 ASN 36 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.83 1qf3D1 ASN 36 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.94 1qf3D1 ASN 36 HD22 -0.02 0.08 -0.03 -0.04 7.74 7.73 1qf3D1 LEU 37 H -0.03 0.21 0.08 -0.55 8.37 8.09 1qf3D1 LEU 37 HA -0.11 0.11 0.35 -0.75 4.35 3.95 1qf3D1 LEU 37 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 1qf3D1 LEU 37 HB3 -0.06 0.05 -0.03 -0.04 1.64 1.56 1qf3D1 LEU 37 HG -0.04 0.01 -0.10 -0.04 1.64 1.47 1qf3D1 LEU 37 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.64 1qf3D1 LEU 37 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1qf3D1 ASN 38 H -0.04 -0.01 -0.47 -0.55 8.53 7.46 1qf3D1 ASN 38 HA -0.05 0.27 0.86 -0.75 4.76 5.08 1qf3D1 ASN 38 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.79 1qf3D1 ASN 38 HB3 -0.01 0.02 0.12 -0.04 2.79 2.89 1qf3D1 ASN 38 HD21 0.00 0.01 -0.07 -0.04 7.03 6.93 1qf3D1 ASN 38 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 1qf3D1 LYS 39 H -0.07 0.38 -0.21 -0.55 8.42 7.97 1qf3D1 LYS 39 HA -0.03 0.20 1.04 -0.75 4.32 4.78 1qf3D1 LYS 39 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.80 1qf3D1 LYS 39 HB3 -0.03 0.14 -0.11 -0.04 1.79 1.75 1qf3D1 LYS 39 HG2 -0.02 0.07 -0.07 -0.04 1.46 1.40 1qf3D1 LYS 39 HG3 -0.03 -0.11 -0.21 -0.04 1.46 1.08 1qf3D1 LYS 39 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1qf3D1 LYS 39 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 1qf3D1 LYS 39 HE2 -0.03 0.10 -0.07 -0.04 2.99 2.95 1qf3D1 LYS 39 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1qf3D1 VAL 40 H -0.02 0.12 0.09 -0.55 8.24 7.88 1qf3D1 VAL 40 HA -0.03 0.20 0.41 -0.75 4.13 3.96 1qf3D1 VAL 40 HB -0.01 0.01 0.06 -0.04 2.12 2.13 1qf3D1 VAL 40 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1qf3D1 VAL 40 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 1qf3D1 ASN 41 H -0.03 0.07 -0.20 -0.55 8.53 7.82 1qf3D1 ASN 41 HA -0.04 0.22 0.35 -0.75 4.76 4.54 1qf3D1 ASN 41 HB2 -0.03 0.10 -0.22 -0.04 2.88 2.69 1qf3D1 ASN 41 HB3 -0.03 -0.02 -0.22 -0.04 2.79 2.48 1qf3D1 ASN 41 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.89 1qf3D1 ASN 41 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 1qf3D1 SER 42 H -0.05 0.15 -0.37 -0.55 8.46 7.65 1qf3D1 SER 42 HA -0.04 0.09 0.38 -0.75 4.49 4.16 1qf3D1 SER 42 HB2 -0.05 0.22 0.02 -0.04 3.95 4.11 1qf3D1 SER 42 HB3 -0.05 -0.05 0.04 -0.04 3.93 3.83 1qf3D1 VAL 43 H -0.05 0.20 0.25 -0.55 8.24 8.09 1qf3D1 VAL 43 HA -0.09 0.25 0.86 -0.75 4.13 4.39 1qf3D1 VAL 43 HB -0.06 -0.03 0.10 -0.04 2.12 2.08 1qf3D1 VAL 43 HG13 -0.10 0.01 -0.10 -0.04 0.97 0.74 1qf3D1 VAL 43 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 1qf3D1 GLY 44 H -0.09 0.54 0.29 -0.55 8.43 8.61 1qf3D1 GLY 44 HA2 -0.03 0.09 1.05 -0.51 4.01 4.62 1qf3D1 GLY 44 HA3 -0.03 0.49 0.43 -0.51 4.01 4.39 1qf3D1 ARG 45 H -0.01 0.68 0.42 -0.55 8.46 9.00 1qf3D1 ARG 45 HA -0.00 0.22 1.00 -0.75 4.34 4.80 1qf3D1 ARG 45 HB2 -0.00 -0.07 -0.05 -0.04 1.90 1.74 1qf3D1 ARG 45 HB3 0.09 0.13 0.02 -0.04 1.80 2.00 1qf3D1 ARG 45 HG2 -0.09 0.07 -0.42 -0.04 1.67 1.20 1qf3D1 ARG 45 HG3 -0.06 -0.10 -0.28 -0.04 1.67 1.19 1qf3D1 ARG 45 HD2 -0.27 0.02 -0.17 -0.04 3.22 2.76 1qf3D1 ARG 45 HD3 -0.20 0.15 -0.08 -0.04 3.22 3.06 1qf3D1 VAL 46 H -0.07 0.62 0.33 -0.55 8.24 8.57 1qf3D1 VAL 46 HA -0.22 0.34 1.00 -0.75 4.13 4.49 1qf3D1 VAL 46 HB -0.13 -0.05 -0.16 -0.04 2.12 1.74 1qf3D1 VAL 46 HG13 -0.22 -0.02 -0.01 -0.04 0.97 0.68 1qf3D1 VAL 46 HG23 -0.51 0.01 -0.04 -0.04 0.95 0.37 1qf3D1 LEU 47 H -0.24 0.57 0.32 -0.55 8.37 8.46 1qf3D1 LEU 47 HA -0.23 0.21 1.00 -0.75 4.35 4.58 1qf3D1 LEU 47 HB2 -0.14 -0.04 -0.10 -0.04 1.64 1.31 1qf3D1 LEU 47 HB3 -0.15 0.10 -0.07 -0.04 1.64 1.48 1qf3D1 LEU 47 HG -0.09 -0.11 -0.47 -0.04 1.64 0.94 1qf3D1 LEU 47 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1qf3D1 LEU 47 HD23 -0.23 0.01 -0.32 -0.04 0.89 0.31 1qf3D1 TYR 48 H 0.09 0.63 0.31 -0.55 8.29 8.76 1qf3D1 TYR 48 HA -0.20 0.10 0.78 -0.75 4.56 4.48 1qf3D1 TYR 48 HB2 -0.27 -0.04 0.11 -0.04 3.06 2.82 1qf3D1 TYR 48 HB3 -0.15 -0.02 0.23 -0.04 2.98 3.00 1qf3D1 TYR 48 HD2 -0.38 0.09 0.04 -0.04 7.15 6.86 1qf3D1 TYR 48 HE2 -0.24 -0.02 -0.02 -0.04 6.85 6.53 1qf3D1 ALA 49 H -0.45 0.64 0.19 -0.55 8.40 8.23 1qf3D1 ALA 49 HA -0.22 0.01 0.21 -0.75 4.34 3.60 1qf3D1 ALA 49 HB3 -0.27 -0.04 -0.11 -0.04 1.41 0.94 1qf3D1 MET 50 H -0.97 0.01 -0.17 -0.55 8.47 6.80 1qf3D1 MET 50 HA -0.17 0.16 0.60 -0.75 4.52 4.36 1qf3D1 MET 50 HB2 -0.28 -0.06 0.06 -0.04 2.15 1.83 1qf3D1 MET 50 HB3 -0.08 -0.06 0.02 -0.04 2.03 1.87 1qf3D1 MET 50 HG2 -0.00 0.24 -0.14 -0.04 2.63 2.68 1qf3D1 MET 50 HG3 -0.06 -0.03 0.03 -0.04 2.56 2.47 1qf3D1 MET 50 HE3 0.09 -0.00 -0.06 -0.04 2.10 2.09 1qf3D1 PRO 51 HA -0.01 0.21 0.66 -0.51 4.44 4.80 1qf3D1 PRO 51 HB2 -0.04 -0.08 -0.04 -0.04 2.28 2.09 1qf3D1 PRO 51 HB3 -0.05 0.03 0.04 -0.04 2.02 1.99 1qf3D1 PRO 51 HG2 -0.03 -0.04 0.12 -0.04 2.03 2.04 1qf3D1 PRO 51 HG3 -0.05 0.00 0.07 -0.04 2.03 2.02 1qf3D1 PRO 51 HD2 -0.06 -0.01 0.26 -0.04 3.68 3.82 1qf3D1 PRO 51 HD3 -0.08 0.30 0.25 -0.04 3.65 4.08 1qf3D1 VAL 52 H 0.08 0.59 0.39 -0.55 8.24 8.75 1qf3D1 VAL 52 HA 0.11 0.12 0.81 -0.75 4.13 4.41 1qf3D1 VAL 52 HB 0.38 -0.03 0.03 -0.04 2.12 2.46 1qf3D1 VAL 52 HG13 0.26 -0.01 -0.22 -0.04 0.97 0.96 1qf3D1 VAL 52 HG23 0.15 0.03 -0.05 -0.04 0.95 1.05 1qf3D1 ARG 53 H 0.07 0.16 0.09 -0.55 8.46 8.24 1qf3D1 ARG 53 HA -0.04 0.31 0.84 -0.75 4.34 4.70 1qf3D1 ARG 53 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 1qf3D1 ARG 53 HB3 0.03 -0.03 0.18 -0.04 1.80 1.93 1qf3D1 ARG 53 HG2 -0.05 0.00 -0.20 -0.04 1.67 1.38 1qf3D1 ARG 53 HG3 -0.12 -0.01 -0.03 -0.04 1.67 1.46 1qf3D1 ARG 53 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1qf3D1 ARG 53 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 1qf3D1 ILE 54 H 0.02 0.48 0.24 -0.55 8.25 8.44 1qf3D1 ILE 54 HA 0.21 0.08 0.59 -0.75 4.18 4.31 1qf3D1 ILE 54 HB 0.29 -0.09 0.01 -0.04 1.89 2.06 1qf3D1 ILE 54 HG12 0.07 0.12 -0.04 -0.04 1.49 1.60 1qf3D1 ILE 54 HG13 0.33 0.01 -0.23 -0.04 1.21 1.28 1qf3D1 ILE 54 HG23 0.26 0.00 -0.15 -0.04 0.93 1.01 1qf3D1 ILE 54 HD13 0.20 -0.01 -0.21 -0.04 0.88 0.81 1qf3D1 TRP 55 H -0.07 0.34 0.00 -0.55 7.97 7.69 1qf3D1 TRP 55 HA 0.07 0.15 0.39 -0.75 4.62 4.48 1qf3D1 TRP 55 HB2 0.06 0.16 0.10 -0.04 3.23 3.51 1qf3D1 TRP 55 HB3 0.08 0.04 0.02 -0.04 3.23 3.32 1qf3D1 TRP 55 HD1 0.04 -0.04 -0.44 -0.04 7.22 6.74 1qf3D1 TRP 55 HE1 0.02 0.38 -0.41 -0.04 10.20 10.14 1qf3D1 TRP 55 HE3 0.04 0.08 -0.61 -0.04 7.59 7.06 1qf3D1 TRP 55 HZ2 0.03 0.07 0.02 -0.04 7.44 7.52 1qf3D1 TRP 55 HZ3 0.03 -0.05 -0.18 -0.04 7.13 6.88 1qf3D1 TRP 55 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.14 1qf3D1 SER 56 H 0.38 0.54 0.19 -0.55 8.46 9.03 1qf3D1 SER 56 HA -0.02 0.18 1.02 -0.75 4.49 4.91 1qf3D1 SER 56 HB2 0.08 0.14 -0.03 -0.04 3.95 4.09 1qf3D1 SER 56 HB3 0.14 -0.09 0.19 -0.04 3.93 4.13 1qf3D1 SER 57 H -0.00 0.20 0.15 -0.55 8.46 8.26 1qf3D1 SER 57 HA 0.49 0.18 0.48 -0.75 4.49 4.89 1qf3D1 SER 57 HB2 0.17 0.07 0.04 -0.04 3.95 4.19 1qf3D1 SER 57 HB3 0.21 0.04 0.07 -0.04 3.93 4.20 1qf3D1 ALA 58 H 0.08 -0.05 -0.14 -0.55 8.40 7.74 1qf3D1 ALA 58 HA 0.06 0.15 0.49 -0.75 4.34 4.28 1qf3D1 ALA 58 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1qf3D1 THR 59 H 0.09 -0.07 -0.10 -0.55 8.28 7.65 1qf3D1 THR 59 HA 0.06 0.19 0.67 -0.75 4.39 4.56 1qf3D1 THR 59 HB 0.06 0.08 0.01 -0.04 4.32 4.43 1qf3D1 THR 59 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 1qf3D1 GLY 60 H 0.16 0.24 0.10 -0.55 8.43 8.38 1qf3D1 GLY 60 HA2 0.13 0.08 0.31 -0.51 4.01 4.01 1qf3D1 GLY 60 HA3 0.06 0.19 0.80 -0.51 4.01 4.55 1qf3D1 ASN 61 H 0.13 -0.09 0.02 -0.55 8.53 8.04 1qf3D1 ASN 61 HA 0.08 0.13 0.56 -0.75 4.76 4.79 1qf3D1 ASN 61 HB2 0.12 -0.07 0.06 -0.04 2.88 2.94 1qf3D1 ASN 61 HB3 0.10 0.04 0.09 -0.04 2.79 2.98 1qf3D1 ASN 61 HD21 0.05 0.17 0.01 -0.04 7.03 7.22 1qf3D1 ASN 61 HD22 0.07 0.41 0.18 -0.04 7.74 8.36 1qf3D1 VAL 62 H 0.12 0.19 0.27 -0.55 8.24 8.27 1qf3D1 VAL 62 HA 0.29 0.26 1.00 -0.75 4.13 4.93 1qf3D1 VAL 62 HB 0.17 -0.03 0.15 -0.04 2.12 2.36 1qf3D1 VAL 62 HG13 0.28 0.05 0.10 -0.04 0.97 1.36 1qf3D1 VAL 62 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1qf3D1 ALA 63 H 0.27 0.61 0.31 -0.55 8.40 9.04 1qf3D1 ALA 63 HA 0.16 0.11 0.89 -0.75 4.34 4.75 1qf3D1 ALA 63 HB3 0.22 -0.01 0.01 -0.04 1.41 1.59 1qf3D1 SER 64 H 0.14 0.48 0.44 -0.55 8.46 8.97 1qf3D1 SER 64 HA 0.20 0.23 0.97 -0.75 4.49 5.13 1qf3D1 SER 64 HB2 0.04 0.00 0.24 -0.04 3.95 4.19 1qf3D1 SER 64 HB3 -0.01 0.08 0.23 -0.04 3.93 4.19 1qf3D1 PHE 65 H -0.17 0.37 0.41 -0.55 8.34 8.40 1qf3D1 PHE 65 HA -0.18 0.19 0.85 -0.75 4.62 4.73 1qf3D1 PHE 65 HB2 -0.61 0.11 0.16 -0.04 3.15 2.77 1qf3D1 PHE 65 HB3 -0.12 0.00 -0.05 -0.04 3.06 2.85 1qf3D1 PHE 65 HD2 0.10 0.03 -0.30 -0.04 7.28 7.06 1qf3D1 PHE 65 HE2 0.18 0.00 -0.14 -0.04 7.38 7.38 1qf3D1 PHE 65 HZ 0.32 0.01 -0.13 -0.04 7.32 7.48 1qf3D1 LEU 66 H -0.16 0.67 0.40 -0.55 8.37 8.73 1qf3D1 LEU 66 HA 0.01 0.29 1.03 -0.75 4.35 4.93 1qf3D1 LEU 66 HB2 -0.06 -0.02 0.06 -0.04 1.64 1.57 1qf3D1 LEU 66 HB3 -0.10 -0.02 0.18 -0.04 1.64 1.66 1qf3D1 LEU 66 HG -0.05 0.00 -0.25 -0.04 1.64 1.30 1qf3D1 LEU 66 HD13 -0.02 0.04 0.02 -0.04 0.93 0.93 1qf3D1 LEU 66 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1qf3D1 THR 67 H 0.12 0.62 0.40 -0.55 8.28 8.87 1qf3D1 THR 67 HA 0.06 0.24 1.01 -0.75 4.39 4.95 1qf3D1 THR 67 HB 0.28 -0.05 -0.07 -0.04 4.32 4.44 1qf3D1 THR 67 HG23 0.32 -0.01 -0.06 -0.04 1.22 1.43 1qf3D1 SER 68 H 0.26 0.54 0.42 -0.55 8.46 9.12 1qf3D1 SER 68 HA -0.05 0.29 0.97 -0.75 4.49 4.95 1qf3D1 SER 68 HB2 -0.01 0.03 0.12 -0.04 3.95 4.04 1qf3D1 SER 68 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.00 1qf3D1 PHE 69 H -0.46 0.53 0.42 -0.55 8.34 8.28 1qf3D1 PHE 69 HA 0.23 0.12 0.69 -0.75 4.62 4.91 1qf3D1 PHE 69 HB2 -0.02 0.10 0.21 -0.04 3.15 3.40 1qf3D1 PHE 69 HB3 0.28 0.00 0.04 -0.04 3.06 3.34 1qf3D1 PHE 69 HD2 -0.04 -0.00 -0.31 -0.04 7.28 6.89 1qf3D1 PHE 69 HE2 -0.36 -0.01 -0.15 -0.04 7.38 6.83 1qf3D1 PHE 69 HZ 0.19 0.00 -0.10 -0.04 7.32 7.37 1qf3D1 SER 70 H 0.26 0.32 0.35 -0.55 8.46 8.84 1qf3D1 SER 70 HA -0.12 0.30 1.17 -0.75 4.49 5.08 1qf3D1 SER 70 HB2 -0.05 0.13 0.13 -0.04 3.95 4.12 1qf3D1 SER 70 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.87 1qf3D1 PHE 71 H -0.42 0.47 0.36 -0.55 8.34 8.20 1qf3D1 PHE 71 HA -0.01 0.10 0.87 -0.75 4.62 4.82 1qf3D1 PHE 71 HB2 -0.07 0.16 0.26 -0.04 3.15 3.45 1qf3D1 PHE 71 HB3 -0.14 -0.03 -0.03 -0.04 3.06 2.82 1qf3D1 PHE 71 HD2 -0.04 -0.01 -0.29 -0.04 7.28 6.90 1qf3D1 PHE 71 HE2 -0.52 -0.01 -0.13 -0.04 7.38 6.68 1qf3D1 PHE 71 HZ -0.60 0.00 -0.11 -0.04 7.32 6.57 1qf3D1 GLU 72 H 0.25 0.50 0.31 -0.55 8.60 9.11 1qf3D1 GLU 72 HA 0.11 0.30 0.80 -0.75 4.29 4.75 1qf3D1 GLU 72 HB2 0.04 0.06 -0.22 -0.04 2.09 1.93 1qf3D1 GLU 72 HB3 0.08 -0.09 -0.07 -0.04 1.99 1.87 1qf3D1 GLU 72 HG2 0.05 -0.07 -0.45 -0.04 2.34 1.83 1qf3D1 GLU 72 HG3 0.03 0.09 -0.25 -0.04 2.34 2.17 1qf3D1 MET 73 H 0.13 0.33 0.23 -0.55 8.47 8.60 1qf3D1 MET 73 HA -0.01 0.46 0.97 -0.75 4.52 5.18 1qf3D1 MET 73 HB2 0.14 -0.04 0.03 -0.04 2.15 2.25 1qf3D1 MET 73 HB3 -0.01 0.01 -0.04 -0.04 2.03 1.96 1qf3D1 MET 73 HG2 -0.02 0.10 0.05 -0.04 2.63 2.72 1qf3D1 MET 73 HG3 0.23 -0.06 -0.24 -0.04 2.56 2.44 1qf3D1 MET 73 HE3 0.11 -0.01 -0.03 -0.04 2.10 2.12 1qf3D1 LYS 74 H -0.07 0.45 0.27 -0.55 8.42 8.51 1qf3D1 LYS 74 HA -0.01 -0.01 0.90 -0.75 4.32 4.45 1qf3D1 LYS 74 HB2 0.01 -0.01 -0.21 -0.04 1.87 1.61 1qf3D1 LYS 74 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1qf3D1 LYS 74 HG2 0.00 0.21 -0.01 -0.04 1.46 1.63 1qf3D1 LYS 74 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 1qf3D1 LYS 74 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1qf3D1 LYS 74 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1qf3D1 LYS 74 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1qf3D1 LYS 74 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1qf3D1 ASP 75 H -0.00 0.09 0.17 -0.55 8.40 8.11 1qf3D1 ASP 75 HA 0.01 0.10 0.66 -0.75 4.63 4.65 1qf3D1 ASP 75 HB2 0.01 -0.04 0.12 -0.04 2.71 2.75 1qf3D1 ASP 75 HB3 0.02 0.16 0.05 -0.04 2.70 2.89 1qf3D1 ILE 76 H 0.05 0.33 0.27 -0.55 8.25 8.36 1qf3D1 ILE 76 HA 0.04 0.13 0.85 -0.75 4.18 4.45 1qf3D1 ILE 76 HB 0.11 0.02 0.07 -0.04 1.89 2.04 1qf3D1 ILE 76 HG12 0.06 0.04 0.02 -0.04 1.49 1.56 1qf3D1 ILE 76 HG13 0.25 0.03 -0.16 -0.04 1.21 1.29 1qf3D1 ILE 76 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 1qf3D1 ILE 76 HD13 -0.05 -0.02 -0.19 -0.04 0.88 0.58 1qf3D1 LYS 77 H 0.06 0.10 0.13 -0.55 8.42 8.16 1qf3D1 LYS 77 HA 0.02 0.05 0.48 -0.75 4.32 4.11 1qf3D1 LYS 77 HB2 0.03 -0.02 0.17 -0.04 1.87 2.00 1qf3D1 LYS 77 HB3 0.00 0.04 -0.00 -0.04 1.79 1.79 1qf3D1 LYS 77 HG2 -0.01 0.02 0.03 -0.04 1.46 1.45 1qf3D1 LYS 77 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1qf3D1 LYS 77 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1qf3D1 LYS 77 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1qf3D1 LYS 77 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1qf3D1 LYS 77 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1qf3D1 ASP 78 H -0.03 0.11 0.17 -0.55 8.40 8.10 1qf3D1 ASP 78 HA -0.10 -0.01 0.38 -0.75 4.63 4.14 1qf3D1 ASP 78 HB2 -0.38 0.23 0.01 -0.04 2.71 2.53 1qf3D1 ASP 78 HB3 -0.31 -0.02 0.12 -0.04 2.70 2.46 1qf3D1 TYR 79 H 0.07 0.25 -0.62 -0.55 8.29 7.44 1qf3D1 TYR 79 HA 0.01 0.21 1.07 -0.75 4.56 5.10 1qf3D1 TYR 79 HB2 0.00 0.01 0.00 -0.04 3.06 3.03 1qf3D1 TYR 79 HB3 0.01 -0.09 0.07 -0.04 2.98 2.92 1qf3D1 TYR 79 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 1qf3D1 TYR 79 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1qf3D1 ASP 80 H 0.14 0.42 0.33 -0.55 8.40 8.75 1qf3D1 ASP 80 HA 0.09 0.09 0.50 -0.75 4.63 4.55 1qf3D1 ASP 80 HB2 0.07 -0.12 0.06 -0.04 2.71 2.68 1qf3D1 ASP 80 HB3 0.14 0.07 -0.07 -0.04 2.70 2.80 1qf3D1 PRO 81 HA 0.04 0.11 0.41 -0.51 4.44 4.49 1qf3D1 PRO 81 HB2 0.06 0.03 0.16 -0.04 2.28 2.49 1qf3D1 PRO 81 HB3 0.02 -0.06 0.03 -0.04 2.02 1.97 1qf3D1 PRO 81 HG2 0.03 -0.01 0.13 -0.04 2.03 2.14 1qf3D1 PRO 81 HG3 0.04 0.06 0.15 -0.04 2.03 2.24 1qf3D1 PRO 81 HD2 0.08 0.07 0.23 -0.04 3.68 4.02 1qf3D1 PRO 81 HD3 0.07 0.17 0.32 -0.04 3.65 4.17 1qf3D1 ALA 82 H 0.06 0.37 0.02 -0.55 8.40 8.30 1qf3D1 ALA 82 HA 0.15 0.07 0.28 -0.75 4.34 4.09 1qf3D1 ALA 82 HB3 0.02 -0.01 -0.21 -0.04 1.41 1.16 1qf3D1 ASP 83 H 0.12 0.53 0.24 -0.55 8.40 8.74 1qf3D1 ASP 83 HA 0.13 0.02 0.25 -0.75 4.63 4.27 1qf3D1 ASP 83 HB2 0.00 0.16 -0.14 -0.04 2.71 2.69 1qf3D1 ASP 83 HB3 0.06 0.03 -0.20 -0.04 2.70 2.55 1qf3D1 GLY 84 H 0.33 0.18 0.08 -0.55 8.43 8.47 1qf3D1 GLY 84 HA2 0.22 0.03 0.30 -0.51 4.01 4.05 1qf3D1 GLY 84 HA3 0.11 0.25 1.03 -0.51 4.01 4.89 1qf3D1 ILE 85 H 0.07 0.40 0.28 -0.55 8.25 8.45 1qf3D1 ILE 85 HA -0.11 0.35 1.02 -0.75 4.18 4.68 1qf3D1 ILE 85 HB -0.31 -0.04 0.06 -0.04 1.89 1.56 1qf3D1 ILE 85 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.35 1qf3D1 ILE 85 HG13 0.07 -0.10 -0.23 -0.04 1.21 0.91 1qf3D1 ILE 85 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.57 1qf3D1 ILE 85 HD13 -0.38 -0.01 -0.08 -0.04 0.88 0.37 1qf3D1 ILE 86 H 0.01 0.46 0.30 -0.55 8.25 8.46 1qf3D1 ILE 86 HA 0.12 0.18 0.83 -0.75 4.18 4.55 1qf3D1 ILE 86 HB -0.03 -0.02 -0.23 -0.04 1.89 1.57 1qf3D1 ILE 86 HG12 0.10 -0.02 -0.63 -0.04 1.49 0.90 1qf3D1 ILE 86 HG13 0.11 0.09 -0.35 -0.04 1.21 1.02 1qf3D1 ILE 86 HG23 -0.14 0.01 -0.15 -0.04 0.93 0.61 1qf3D1 ILE 86 HD13 -0.02 -0.02 -0.35 -0.04 0.88 0.45 1qf3D1 PHE 87 H 0.35 0.60 0.29 -0.55 8.34 9.03 1qf3D1 PHE 87 HA 0.21 0.18 0.85 -0.75 4.62 5.11 1qf3D1 PHE 87 HB2 0.00 -0.04 0.08 -0.04 3.15 3.15 1qf3D1 PHE 87 HB3 0.27 -0.03 0.25 -0.04 3.06 3.50 1qf3D1 PHE 87 HD2 0.16 -0.05 -0.06 -0.04 7.28 7.29 1qf3D1 PHE 87 HE2 0.32 -0.02 -0.12 -0.04 7.38 7.51 1qf3D1 PHE 87 HZ 0.43 -0.02 -0.10 -0.04 7.32 7.58 1qf3D1 PHE 88 H -0.52 0.74 0.39 -0.55 8.34 8.40 1qf3D1 PHE 88 HA -0.20 0.20 1.12 -0.75 4.62 4.98 1qf3D1 PHE 88 HB2 -0.05 -0.00 -0.06 -0.04 3.15 3.00 1qf3D1 PHE 88 HB3 -0.12 -0.07 -0.41 -0.04 3.06 2.43 1qf3D1 PHE 88 HD2 -0.17 0.05 -0.32 -0.04 7.28 6.80 1qf3D1 PHE 88 HE2 -0.18 0.02 -0.47 -0.04 7.38 6.71 1qf3D1 PHE 88 HZ -0.18 -0.00 -0.30 -0.04 7.32 6.79 1qf3D1 ILE 89 H 0.02 0.61 0.40 -0.55 8.25 8.73 1qf3D1 ILE 89 HA -0.67 0.30 0.94 -0.75 4.18 3.99 1qf3D1 ILE 89 HB -0.19 -0.06 0.11 -0.04 1.89 1.71 1qf3D1 ILE 89 HG12 -0.56 0.02 -0.19 -0.04 1.49 0.71 1qf3D1 ILE 89 HG13 -0.26 -0.06 -0.38 -0.04 1.21 0.46 1qf3D1 ILE 89 HG23 -0.81 -0.01 -0.11 -0.04 0.93 -0.03 1qf3D1 ILE 89 HD13 0.16 -0.02 -0.14 -0.04 0.88 0.84 1qf3D1 ALA 90 H -0.30 0.54 0.33 -0.55 8.40 8.43 1qf3D1 ALA 90 HA -0.13 0.13 0.76 -0.75 4.34 4.35 1qf3D1 ALA 90 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 1qf3D1 PRO 91 HA -0.10 0.20 0.56 -0.51 4.44 4.59 1qf3D1 PRO 91 HB2 -0.02 -0.07 0.01 -0.04 2.28 2.16 1qf3D1 PRO 91 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 1qf3D1 PRO 91 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1qf3D1 PRO 91 HG3 -0.28 0.07 0.12 -0.04 2.03 1.90 1qf3D1 PRO 91 HD2 -0.08 0.10 0.24 -0.04 3.68 3.89 1qf3D1 PRO 91 HD3 -0.36 0.25 0.26 -0.04 3.65 3.75 1qf3D1 GLU 92 H -0.06 0.24 0.16 -0.55 8.60 8.39 1qf3D1 GLU 92 HA -0.08 0.14 0.26 -0.75 4.29 3.86 1qf3D1 GLU 92 HB2 -0.06 0.06 0.04 -0.04 2.09 2.10 1qf3D1 GLU 92 HB3 -0.07 0.00 -0.09 -0.04 1.99 1.80 1qf3D1 GLU 92 HG2 -0.05 0.00 0.07 -0.04 2.34 2.32 1qf3D1 GLU 92 HG3 -0.04 0.00 -0.07 -0.04 2.34 2.19 1qf3D1 ASP 93 H -0.03 -0.01 -0.44 -0.55 8.40 7.37 1qf3D1 ASP 93 HA -0.03 0.21 0.60 -0.75 4.63 4.66 1qf3D1 ASP 93 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1qf3D1 ASP 93 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.61 1qf3D1 THR 94 H -0.03 0.41 -0.46 -0.55 8.28 7.66 1qf3D1 THR 94 HA -0.00 -0.05 0.31 -0.75 4.39 3.90 1qf3D1 THR 94 HB 0.01 0.03 0.01 -0.04 4.32 4.33 1qf3D1 THR 94 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1qf3D1 GLN 95 H -0.02 0.20 0.15 -0.55 8.47 8.25 1qf3D1 GLN 95 HA -0.02 0.13 0.68 -0.75 4.36 4.39 1qf3D1 GLN 95 HB2 -0.02 -0.04 -0.05 -0.04 2.15 2.00 1qf3D1 GLN 95 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 1qf3D1 GLN 95 HG2 -0.02 0.19 -0.47 -0.04 2.40 2.05 1qf3D1 GLN 95 HG3 -0.02 -0.06 -0.08 -0.04 2.39 2.19 1qf3D1 GLN 95 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.83 1qf3D1 GLN 95 HE22 -0.02 0.03 -0.12 -0.04 7.69 7.54 1qf3D1 ILE 96 H -0.04 0.06 0.04 -0.55 8.25 7.75 1qf3D1 ILE 96 HA -0.11 0.21 0.34 -0.75 4.18 3.87 1qf3D1 ILE 96 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 1qf3D1 ILE 96 HG12 -0.09 0.12 -0.08 -0.04 1.49 1.41 1qf3D1 ILE 96 HG13 -0.05 -0.06 -0.01 -0.04 1.21 1.06 1qf3D1 ILE 96 HG23 -0.08 0.05 -0.09 -0.04 0.93 0.76 1qf3D1 ILE 96 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.60 1qf3D1 PRO 97 HA -0.04 -0.00 0.33 -0.51 4.44 4.22 1qf3D1 PRO 97 HB2 -0.07 -0.08 -0.17 -0.04 2.28 1.93 1qf3D1 PRO 97 HB3 -0.04 -0.02 -0.19 -0.04 2.02 1.73 1qf3D1 PRO 97 HG2 -0.13 0.01 -0.54 -0.04 2.03 1.33 1qf3D1 PRO 97 HG3 -0.09 0.09 -0.19 -0.04 2.03 1.80 1qf3D1 PRO 97 HD2 -0.14 0.01 -0.10 -0.04 3.68 3.41 1qf3D1 PRO 97 HD3 -0.16 0.28 0.07 -0.04 3.65 3.80 1qf3D1 ALA 98 H -0.02 0.10 0.09 -0.55 8.40 8.02 1qf3D1 ALA 98 HA -0.02 0.04 0.47 -0.75 4.34 4.08 1qf3D1 ALA 98 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1qf3D1 GLY 99 H -0.02 0.14 0.18 -0.55 8.43 8.18 1qf3D1 GLY 99 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 1qf3D1 GLY 99 HA3 -0.01 0.05 0.46 -0.51 4.01 4.00 1qf3D1 SER 100 H -0.03 0.23 -0.13 -0.55 8.46 7.98 1qf3D1 SER 100 HA -0.03 -0.00 0.28 -0.75 4.49 3.98 1qf3D1 SER 100 HB2 -0.06 0.23 -0.02 -0.04 3.95 4.06 1qf3D1 SER 100 HB3 -0.05 -0.00 0.06 -0.04 3.93 3.90 1qf3D1 ILE 101 H -0.02 0.13 0.10 -0.55 8.25 7.92 1qf3D1 ILE 101 HA -0.01 0.19 0.65 -0.75 4.18 4.26 1qf3D1 ILE 101 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 1qf3D1 ILE 101 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.41 1qf3D1 ILE 101 HG13 0.02 0.11 -0.36 -0.04 1.21 0.94 1qf3D1 ILE 101 HG23 0.01 0.02 -0.00 -0.04 0.93 0.91 1qf3D1 ILE 101 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 1qf3D1 GLY 102 H -0.05 -0.02 -0.40 -0.55 8.43 7.42 1qf3D1 GLY 102 HA2 -0.07 -0.02 0.16 -0.51 4.01 3.58 1qf3D1 GLY 102 HA3 -0.05 0.22 0.39 -0.51 4.01 4.06 1qf3D1 GLY 103 H -0.04 0.77 0.15 -0.55 8.43 8.75 1qf3D1 GLY 103 HA2 -0.04 -0.02 0.03 -0.51 4.01 3.47 1qf3D1 GLY 103 HA3 -0.02 0.01 0.23 -0.51 4.01 3.72 1qf3D1 GLY 104 H 0.08 0.15 0.06 -0.55 8.43 8.17 1qf3D1 GLY 104 HA2 0.11 0.09 0.22 -0.51 4.01 3.92 1qf3D1 GLY 104 HA3 0.30 0.03 0.28 -0.51 4.01 4.11 1qf3D1 THR 105 H -0.02 0.41 -0.61 -0.55 8.28 7.51 1qf3D1 THR 105 HA -0.30 0.20 0.59 -0.75 4.39 4.12 1qf3D1 THR 105 HB -0.15 -0.05 -0.03 -0.04 4.32 4.05 1qf3D1 THR 105 HG23 -0.00 -0.00 -0.22 -0.04 1.22 0.95 1qf3D1 LEU 106 H -0.09 0.43 -0.35 -0.55 8.37 7.82 1qf3D1 LEU 106 HA -0.13 0.04 -0.02 -0.75 4.35 3.48 1qf3D1 LEU 106 HB2 -0.21 0.10 -0.43 -0.04 1.64 1.06 1qf3D1 LEU 106 HB3 -0.15 -0.00 -0.22 -0.04 1.64 1.22 1qf3D1 LEU 106 HG -0.07 0.03 -0.52 -0.04 1.64 1.03 1qf3D1 LEU 106 HD13 -0.04 0.01 -0.29 -0.04 0.93 0.56 1qf3D1 LEU 106 HD23 -0.03 0.02 -0.38 -0.04 0.89 0.46 1qf3D1 GLY 107 H -0.17 0.01 -0.78 -0.55 8.43 6.94 1qf3D1 GLY 107 HA2 -0.17 -0.03 0.14 -0.51 4.01 3.43 1qf3D1 GLY 107 HA3 -0.20 0.11 0.37 -0.51 4.01 3.77 1qf3D1 VAL 108 H -0.35 0.39 -0.25 -0.55 8.24 7.48 1qf3D1 VAL 108 HA -0.49 0.25 0.85 -0.75 4.13 3.98 1qf3D1 VAL 108 HB -1.36 -0.06 -0.19 -0.04 2.12 0.47 1qf3D1 VAL 108 HG13 -1.10 0.02 -0.42 -0.04 0.97 -0.57 1qf3D1 VAL 108 HG23 -0.82 0.00 -0.35 -0.04 0.95 -0.27 1qf3D1 SER 109 H -0.25 0.09 0.01 -0.55 8.46 7.77 1qf3D1 SER 109 HA -0.05 0.25 0.85 -0.75 4.49 4.79 1qf3D1 SER 109 HB2 0.00 -0.05 -0.45 -0.04 3.95 3.41 1qf3D1 SER 109 HB3 0.02 -0.01 -0.55 -0.04 3.93 3.34 1qf3D1 ASP 110 H 0.00 0.58 0.19 -0.55 8.40 8.63 1qf3D1 ASP 110 HA -0.02 0.19 0.57 -0.75 4.63 4.62 1qf3D1 ASP 110 HB2 0.01 -0.08 0.18 -0.04 2.71 2.78 1qf3D1 ASP 110 HB3 0.00 0.11 0.08 -0.04 2.70 2.85 1qf3D1 THR 111 H 0.03 0.19 0.13 -0.55 8.28 8.08 1qf3D1 THR 111 HA 0.10 0.10 0.29 -0.75 4.39 4.13 1qf3D1 THR 111 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 1qf3D1 THR 111 HG23 0.05 0.01 -0.05 -0.04 1.22 1.20 1qf3D1 LYS 112 H 0.07 0.03 -0.11 -0.55 8.42 7.85 1qf3D1 LYS 112 HA 0.14 0.15 0.40 -0.75 4.32 4.25 1qf3D1 LYS 112 HB2 0.06 -0.09 -0.01 -0.04 1.87 1.79 1qf3D1 LYS 112 HB3 0.07 0.09 0.06 -0.04 1.79 1.98 1qf3D1 LYS 112 HG2 0.04 -0.09 0.04 -0.04 1.46 1.42 1qf3D1 LYS 112 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1qf3D1 LYS 112 HD2 0.05 0.07 0.01 -0.04 1.69 1.78 1qf3D1 LYS 112 HD3 0.05 -0.04 -0.12 -0.04 1.68 1.53 1qf3D1 LYS 112 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1qf3D1 LYS 112 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1qf3D1 GLY 113 H 0.06 0.18 -0.70 -0.55 8.43 7.43 1qf3D1 GLY 113 HA2 -0.25 0.08 0.14 -0.51 4.01 3.47 1qf3D1 GLY 113 HA3 -0.14 0.17 0.55 -0.51 4.01 4.08 1qf3D1 ALA 114 H 0.04 -0.10 -0.13 -0.55 8.40 7.66 1qf3D1 ALA 114 HA 0.04 0.36 0.86 -0.75 4.34 4.85 1qf3D1 ALA 114 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1qf3D1 GLY 115 H 0.07 0.65 0.21 -0.55 8.43 8.82 1qf3D1 GLY 115 HA2 0.12 0.02 0.37 -0.51 4.01 4.00 1qf3D1 GLY 115 HA3 0.31 0.17 0.29 -0.51 4.01 4.27 1qf3D1 HIS 116 H 0.29 0.25 0.05 -0.55 8.41 8.45 1qf3D1 HIS 116 HA -0.02 0.22 1.04 -0.75 4.63 5.12 1qf3D1 HIS 116 HB2 0.03 -0.03 0.01 -0.04 3.26 3.23 1qf3D1 HIS 116 HB3 0.05 -0.03 0.24 -0.04 3.20 3.43 1qf3D1 HIS 116 HD2 -0.03 0.01 0.09 -0.04 6.97 7.00 1qf3D1 HIS 116 HE1 0.03 -0.07 0.00 -0.04 7.75 7.67 1qf3D1 PHE 117 H -0.23 0.28 0.11 -0.55 8.34 7.95 1qf3D1 PHE 117 HA -0.10 0.26 0.67 -0.75 4.62 4.69 1qf3D1 PHE 117 HB2 0.02 0.03 -0.03 -0.04 3.15 3.13 1qf3D1 PHE 117 HB3 -0.06 0.13 -0.27 -0.04 3.06 2.81 1qf3D1 PHE 117 HD2 -0.03 -0.05 -0.55 -0.04 7.28 6.61 1qf3D1 PHE 117 HE2 -0.06 0.01 -0.52 -0.04 7.38 6.76 1qf3D1 PHE 117 HZ -0.09 -0.01 -0.70 -0.04 7.32 6.48 1qf3D1 VAL 118 H 0.14 0.61 0.37 -0.55 8.24 8.81 1qf3D1 VAL 118 HA -0.08 0.25 0.92 -0.75 4.13 4.47 1qf3D1 VAL 118 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 1qf3D1 VAL 118 HG13 0.07 0.00 -0.07 -0.04 0.97 0.94 1qf3D1 VAL 118 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 1qf3D1 GLY 119 H 0.13 0.62 0.36 -0.55 8.43 8.99 1qf3D1 GLY 119 HA2 0.19 0.07 0.54 -0.51 4.01 4.30 1qf3D1 GLY 119 HA3 0.24 0.09 0.46 -0.51 4.01 4.28 1qf3D1 VAL 120 H 0.29 0.60 0.34 -0.55 8.24 8.92 1qf3D1 VAL 120 HA 0.03 0.35 1.03 -0.75 4.13 4.78 1qf3D1 VAL 120 HB 0.30 -0.07 0.16 -0.04 2.12 2.46 1qf3D1 VAL 120 HG13 -0.24 0.00 -0.13 -0.04 0.97 0.56 1qf3D1 VAL 120 HG23 0.29 -0.00 -0.13 -0.04 0.95 1.07 1qf3D1 GLU 121 H -0.14 0.49 0.31 -0.55 8.60 8.71 1qf3D1 GLU 121 HA -0.14 0.23 1.13 -0.75 4.29 4.76 1qf3D1 GLU 121 HB2 -0.05 0.03 -0.08 -0.04 2.09 1.94 1qf3D1 GLU 121 HB3 -0.02 0.01 -0.13 -0.04 1.99 1.82 1qf3D1 GLU 121 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1qf3D1 GLU 121 HG3 -0.07 -0.13 0.00 -0.04 2.34 2.11 1qf3D1 PHE 122 H 0.01 0.75 0.23 -0.55 8.34 8.77 1qf3D1 PHE 122 HA -0.25 0.23 0.87 -0.75 4.62 4.71 1qf3D1 PHE 122 HB2 -0.24 -0.11 0.23 -0.04 3.15 2.99 1qf3D1 PHE 122 HB3 -0.28 -0.02 0.05 -0.04 3.06 2.77 1qf3D1 PHE 122 HD2 -0.58 0.02 -0.13 -0.04 7.28 6.55 1qf3D1 PHE 122 HE2 0.00 -0.00 -0.13 -0.04 7.38 7.21 1qf3D1 PHE 122 HZ 0.17 -0.01 -0.15 -0.04 7.32 7.29 1qf3D1 ASP 123 H -0.15 0.48 0.03 -0.55 8.40 8.21 1qf3D1 ASP 123 HA 0.04 0.12 0.74 -0.75 4.63 4.78 1qf3D1 ASP 123 HB2 -0.21 -0.01 -0.02 -0.04 2.71 2.43 1qf3D1 ASP 123 HB3 -0.97 -0.00 0.09 -0.04 2.70 1.77 1qf3D1 THR 124 H 0.15 0.46 0.13 -0.55 8.28 8.48 1qf3D1 THR 124 HA 0.15 0.12 0.71 -0.75 4.39 4.62 1qf3D1 THR 124 HB 0.12 0.03 0.07 -0.04 4.32 4.50 1qf3D1 THR 124 HG23 0.23 0.00 -0.19 -0.04 1.22 1.22 1qf3D1 TYR 125 H 0.17 0.20 -0.30 -0.55 8.29 7.81 1qf3D1 TYR 125 HA 0.09 0.11 0.50 -0.75 4.56 4.51 1qf3D1 TYR 125 HB2 0.08 0.16 -0.18 -0.04 3.06 3.07 1qf3D1 TYR 125 HB3 0.09 -0.08 -0.06 -0.04 2.98 2.89 1qf3D1 TYR 125 HD2 0.07 0.02 -0.33 -0.04 7.15 6.87 1qf3D1 TYR 125 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.71 1qf3D1 SER 126 H -0.51 0.17 -0.04 -0.55 8.46 7.54 1qf3D1 SER 126 HA 0.10 0.14 0.46 -0.75 4.49 4.43 1qf3D1 SER 126 HB2 -0.04 0.14 -0.09 -0.04 3.95 3.91 1qf3D1 SER 126 HB3 -0.22 -0.08 0.09 -0.04 3.93 3.67 1qf3D1 ASN 127 H 0.22 0.34 0.16 -0.55 8.53 8.70 1qf3D1 ASN 127 HA 0.22 0.11 0.74 -0.75 4.76 5.07 1qf3D1 ASN 127 HB2 0.35 0.10 0.18 -0.04 2.88 3.47 1qf3D1 ASN 127 HB3 0.07 -0.07 0.02 -0.04 2.79 2.77 1qf3D1 ASN 127 HD21 0.11 -0.08 -0.06 -0.04 7.03 6.96 1qf3D1 ASN 127 HD22 0.14 -0.00 -0.02 -0.04 7.74 7.82 1qf3D1 SER 128 H 0.04 0.28 0.08 -0.55 8.46 8.32 1qf3D1 SER 128 HA 0.01 0.13 0.33 -0.75 4.49 4.19 1qf3D1 SER 128 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.93 1qf3D1 SER 128 HB3 -0.00 0.08 0.06 -0.04 3.93 4.03 1qf3D1 GLU 129 H -0.14 0.04 -0.29 -0.55 8.60 7.66 1qf3D1 GLU 129 HA -0.12 0.12 0.38 -0.75 4.29 3.91 1qf3D1 GLU 129 HB2 -0.30 0.07 0.06 -0.04 2.09 1.87 1qf3D1 GLU 129 HB3 -0.20 -0.04 0.05 -0.04 1.99 1.75 1qf3D1 GLU 129 HG2 -1.48 0.08 -0.24 -0.04 2.34 0.66 1qf3D1 GLU 129 HG3 -0.79 0.07 -0.10 -0.04 2.34 1.48 1qf3D1 TYR 130 H -0.09 0.33 -0.42 -0.55 8.29 7.56 1qf3D1 TYR 130 HA 0.04 0.22 0.78 -0.75 4.56 4.84 1qf3D1 TYR 130 HB2 0.07 0.02 -0.01 -0.04 3.06 3.10 1qf3D1 TYR 130 HB3 0.06 0.04 -0.08 -0.04 2.98 2.96 1qf3D1 TYR 130 HD2 0.06 0.08 -0.10 -0.04 7.15 7.14 1qf3D1 TYR 130 HE2 0.03 -0.05 -0.36 -0.04 6.85 6.43 1qf3D1 ASN 131 H 0.04 0.31 -0.34 -0.55 8.53 8.00 1qf3D1 ASN 131 HA 0.02 0.04 0.28 -0.75 4.76 4.35 1qf3D1 ASN 131 HB2 0.06 0.16 -0.11 -0.04 2.88 2.94 1qf3D1 ASN 131 HB3 0.02 -0.03 0.14 -0.04 2.79 2.87 1qf3D1 ASN 131 HD21 0.03 -0.04 -0.08 -0.04 7.03 6.90 1qf3D1 ASN 131 HD22 0.05 0.04 -0.16 -0.04 7.74 7.62 1qf3D1 ASP 132 H 0.08 0.17 -0.23 -0.55 8.40 7.87 1qf3D1 ASP 132 HA -0.01 0.14 0.40 -0.75 4.63 4.41 1qf3D1 ASP 132 HB2 0.11 -0.15 -0.12 -0.04 2.71 2.52 1qf3D1 ASP 132 HB3 0.12 0.17 -0.07 -0.04 2.70 2.89 1qf3D1 PRO 133 HA -0.08 0.11 0.46 -0.51 4.44 4.42 1qf3D1 PRO 133 HB2 -0.24 0.06 -0.08 -0.04 2.28 1.98 1qf3D1 PRO 133 HB3 -0.11 0.01 0.04 -0.04 2.02 1.92 1qf3D1 PRO 133 HG2 -0.51 -0.02 -0.04 -0.04 2.03 1.42 1qf3D1 PRO 133 HG3 -0.20 0.09 -0.00 -0.04 2.03 1.88 1qf3D1 PRO 133 HD2 -1.34 0.07 0.11 -0.04 3.68 2.48 1qf3D1 PRO 133 HD3 -0.30 0.22 0.16 -0.04 3.65 3.69 1qf3D1 PRO 134 HA -0.02 0.08 0.37 -0.51 4.44 4.36 1qf3D1 PRO 134 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 1qf3D1 PRO 134 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1qf3D1 PRO 134 HG2 0.00 0.02 0.00 -0.04 2.03 2.02 1qf3D1 PRO 134 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1qf3D1 PRO 134 HD2 -0.02 0.08 0.19 -0.04 3.68 3.88 1qf3D1 PRO 134 HD3 -0.02 0.16 0.14 -0.04 3.65 3.89 1qf3D1 THR 135 H 0.06 0.14 -0.50 -0.55 8.28 7.43 1qf3D1 THR 135 HA 0.05 0.16 0.86 -0.75 4.39 4.70 1qf3D1 THR 135 HB 0.07 -0.04 0.19 -0.04 4.32 4.49 1qf3D1 THR 135 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.03 1qf3D1 ASP 136 H 0.09 0.06 0.16 -0.55 8.40 8.16 1qf3D1 ASP 136 HA 0.17 0.19 0.42 -0.75 4.63 4.66 1qf3D1 ASP 136 HB2 0.04 0.18 -0.06 -0.04 2.71 2.84 1qf3D1 ASP 136 HB3 0.23 -0.02 -0.13 -0.04 2.70 2.75 1qf3D1 HIS 137 H 0.04 0.46 0.27 -0.55 8.41 8.64 1qf3D1 HIS 137 HA 0.33 0.09 0.58 -0.75 4.63 4.87 1qf3D1 HIS 137 HB2 0.10 0.01 0.02 -0.04 3.26 3.35 1qf3D1 HIS 137 HB3 0.13 0.08 -0.31 -0.04 3.20 3.05 1qf3D1 HIS 137 HD2 0.05 -0.02 -0.33 -0.04 6.97 6.62 1qf3D1 HIS 137 HE1 0.09 -0.03 -0.14 -0.04 7.75 7.63 1qf3D1 VAL 138 H 0.16 0.57 0.31 -0.55 8.24 8.73 1qf3D1 VAL 138 HA -0.32 0.41 1.03 -0.75 4.13 4.49 1qf3D1 VAL 138 HB -0.09 0.01 0.05 -0.04 2.12 2.05 1qf3D1 VAL 138 HG13 -0.36 0.00 -0.11 -0.04 0.97 0.46 1qf3D1 VAL 138 HG23 -0.52 -0.02 -0.14 -0.04 0.95 0.24 1qf3D1 GLY 139 H -0.18 0.36 0.33 -0.55 8.43 8.39 1qf3D1 GLY 139 HA2 0.03 0.24 0.89 -0.51 4.01 4.66 1qf3D1 GLY 139 HA3 0.07 0.03 0.34 -0.51 4.01 3.93 1qf3D1 ILE 140 H 0.03 0.64 0.32 -0.55 8.25 8.70 1qf3D1 ILE 140 HA 0.05 0.21 1.01 -0.75 4.18 4.70 1qf3D1 ILE 140 HB 0.04 -0.06 0.16 -0.04 1.89 1.98 1qf3D1 ILE 140 HG12 0.03 0.00 -0.14 -0.04 1.49 1.34 1qf3D1 ILE 140 HG13 0.05 -0.00 -0.18 -0.04 1.21 1.03 1qf3D1 ILE 140 HG23 0.07 0.00 -0.13 -0.04 0.93 0.84 1qf3D1 ILE 140 HD13 0.06 0.02 -0.20 -0.04 0.88 0.72 1qf3D1 ASP 141 H 0.08 0.84 0.35 -0.55 8.40 9.12 1qf3D1 ASP 141 HA 0.01 0.10 0.97 -0.75 4.63 4.96 1qf3D1 ASP 141 HB2 0.21 -0.08 -0.02 -0.04 2.71 2.78 1qf3D1 ASP 141 HB3 0.11 0.20 -0.12 -0.04 2.70 2.85 1qf3D1 VAL 142 H -0.08 0.30 0.08 -0.55 8.24 7.99 1qf3D1 VAL 142 HA -0.17 0.17 1.07 -0.75 4.13 4.45 1qf3D1 VAL 142 HB -0.05 0.02 0.18 -0.04 2.12 2.23 1qf3D1 VAL 142 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 1qf3D1 VAL 142 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 1qf3D1 ASN 143 H -0.69 0.75 0.21 -0.55 8.53 8.26 1qf3D1 ASN 143 HA -0.69 -0.12 0.27 -0.75 4.76 3.47 1qf3D1 ASN 143 HB2 -0.13 0.13 -0.05 -0.04 2.88 2.80 1qf3D1 ASN 143 HB3 -0.10 0.02 0.37 -0.04 2.79 3.04 1qf3D1 ASN 143 HD21 0.04 0.08 0.05 -0.04 7.03 7.15 1qf3D1 ASN 143 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 1qf3D1 SER 144 H -0.48 0.12 -0.46 -0.55 8.46 7.10 1qf3D1 SER 144 HA 0.05 0.21 0.50 -0.75 4.49 4.51 1qf3D1 SER 144 HB2 -0.03 0.14 0.05 -0.04 3.95 4.07 1qf3D1 SER 144 HB3 -0.05 0.07 -0.17 -0.04 3.93 3.74 1qf3D1 VAL 145 H -0.00 0.56 0.14 -0.55 8.24 8.39 1qf3D1 VAL 145 HA 0.09 0.09 0.62 -0.75 4.13 4.18 1qf3D1 VAL 145 HB -0.11 0.01 0.06 -0.04 2.12 2.03 1qf3D1 VAL 145 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.60 1qf3D1 VAL 145 HG23 -0.60 0.04 -0.05 -0.04 0.95 0.30 1qf3D1 ASP 146 H 0.03 0.08 -0.35 -0.55 8.40 7.61 1qf3D1 ASP 146 HA 0.10 0.40 0.69 -0.75 4.63 5.07 1qf3D1 ASP 146 HB2 0.11 -0.04 0.08 -0.04 2.71 2.82 1qf3D1 ASP 146 HB3 0.05 -0.07 0.12 -0.04 2.70 2.76 1qf3D1 SER 147 H 0.07 0.24 -0.26 -0.55 8.46 7.97 1qf3D1 SER 147 HA 0.04 0.00 0.29 -0.75 4.49 4.06 1qf3D1 SER 147 HB2 0.04 0.01 -0.14 -0.04 3.95 3.83 1qf3D1 SER 147 HB3 0.05 -0.01 -0.12 -0.04 3.93 3.81 1qf3D1 VAL 148 H 0.02 0.40 0.36 -0.55 8.24 8.47 1qf3D1 VAL 148 HA 0.01 0.09 0.50 -0.75 4.13 3.97 1qf3D1 VAL 148 HB 0.01 0.05 0.18 -0.04 2.12 2.32 1qf3D1 VAL 148 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1qf3D1 VAL 148 HG23 -0.01 -0.02 0.10 -0.04 0.95 0.98 1qf3D1 LYS 149 H 0.02 0.22 0.07 -0.55 8.42 8.18 1qf3D1 LYS 149 HA 0.01 0.15 0.67 -0.75 4.32 4.40 1qf3D1 LYS 149 HB2 0.02 0.07 -0.21 -0.04 1.87 1.70 1qf3D1 LYS 149 HB3 0.02 -0.11 0.02 -0.04 1.79 1.68 1qf3D1 LYS 149 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 1qf3D1 LYS 149 HG3 0.02 0.03 0.13 -0.04 1.46 1.60 1qf3D1 LYS 149 HD2 0.02 -0.03 0.06 -0.04 1.69 1.69 1qf3D1 LYS 149 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1qf3D1 LYS 149 HE2 0.02 -0.03 0.08 -0.04 2.99 3.02 1qf3D1 LYS 149 HE3 0.01 -0.00 0.08 -0.04 2.99 3.04 1qf3D1 THR 150 H 0.02 0.25 0.20 -0.55 8.28 8.20 1qf3D1 THR 150 HA 0.05 0.21 1.07 -0.75 4.39 4.96 1qf3D1 THR 150 HB 0.06 0.02 0.08 -0.04 4.32 4.43 1qf3D1 THR 150 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.97 1qf3D1 VAL 151 H 0.11 0.53 0.33 -0.55 8.24 8.65 1qf3D1 VAL 151 HA 0.07 0.14 0.79 -0.75 4.13 4.37 1qf3D1 VAL 151 HB 0.05 0.01 -0.08 -0.04 2.12 2.05 1qf3D1 VAL 151 HG13 0.06 0.02 -0.06 -0.04 0.97 0.94 1qf3D1 VAL 151 HG23 0.08 0.06 0.11 -0.04 0.95 1.16 1qf3D1 PRO 152 HA 0.21 0.20 0.58 -0.51 4.44 4.92 1qf3D1 PRO 152 HB2 0.11 -0.02 0.05 -0.04 2.28 2.37 1qf3D1 PRO 152 HB3 0.10 0.03 0.09 -0.04 2.02 2.21 1qf3D1 PRO 152 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 1qf3D1 PRO 152 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 1qf3D1 PRO 152 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 1qf3D1 PRO 152 HD3 0.06 0.15 0.19 -0.04 3.65 4.01 1qf3D1 TRP 153 H 0.29 0.64 0.23 -0.55 7.97 8.59 1qf3D1 TRP 153 HA 0.08 0.10 0.56 -0.75 4.62 4.60 1qf3D1 TRP 153 HB2 0.12 0.12 -0.34 -0.04 3.23 3.08 1qf3D1 TRP 153 HB3 0.11 -0.04 -0.43 -0.04 3.23 2.83 1qf3D1 TRP 153 HD1 0.09 0.07 0.00 -0.04 7.22 7.34 1qf3D1 TRP 153 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 1qf3D1 TRP 153 HE3 0.12 0.03 -0.36 -0.04 7.59 7.35 1qf3D1 TRP 153 HZ2 0.12 -0.01 -0.08 -0.04 7.44 7.43 1qf3D1 TRP 153 HZ3 0.20 0.01 -0.29 -0.04 7.13 7.01 1qf3D1 TRP 153 HH2 0.37 -0.02 -0.11 -0.04 7.19 7.38 1qf3D1 ASN 154 H -1.47 0.24 0.01 -0.55 8.53 6.76 1qf3D1 ASN 154 HA -0.36 0.12 0.78 -0.75 4.76 4.54 1qf3D1 ASN 154 HB2 -0.17 0.08 -0.21 -0.04 2.88 2.54 1qf3D1 ASN 154 HB3 -0.31 -0.05 0.02 -0.04 2.79 2.41 1qf3D1 ASN 154 HD21 -0.13 0.02 -0.14 -0.04 7.03 6.74 1qf3D1 ASN 154 HD22 -0.16 -0.05 -0.11 -0.04 7.74 7.37 1qf3D1 SER 155 H -0.46 0.20 0.07 -0.55 8.46 7.72 1qf3D1 SER 155 HA -0.84 0.11 0.74 -0.75 4.49 3.75 1qf3D1 SER 155 HB2 -0.31 0.02 -0.07 -0.04 3.95 3.55 1qf3D1 SER 155 HB3 -0.14 0.03 0.06 -0.04 3.93 3.84 1qf3D1 VAL 156 H -0.20 0.20 0.15 -0.55 8.24 7.84 1qf3D1 VAL 156 HA -0.10 0.14 0.86 -0.75 4.13 4.28 1qf3D1 VAL 156 HB -0.08 -0.05 0.14 -0.04 2.12 2.09 1qf3D1 VAL 156 HG13 -0.05 0.03 -0.11 -0.04 0.97 0.81 1qf3D1 VAL 156 HG23 -0.13 0.02 -0.13 -0.04 0.95 0.67 1qf3D1 SER 157 H -0.04 0.16 0.16 -0.55 8.46 8.19 1qf3D1 SER 157 HA -0.01 0.15 0.49 -0.75 4.49 4.37 1qf3D1 SER 157 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 1qf3D1 SER 157 HB3 -0.01 0.04 0.19 -0.04 3.93 4.11 1qf3D1 GLY 158 H 0.01 0.61 0.51 -0.55 8.43 9.00 1qf3D1 GLY 158 HA2 0.01 -0.04 0.31 -0.51 4.01 3.79 1qf3D1 GLY 158 HA3 0.00 0.07 0.55 -0.51 4.01 4.12 1qf3D1 ALA 159 H -0.00 0.38 -0.05 -0.55 8.40 8.18 1qf3D1 ALA 159 HA -0.02 0.13 0.78 -0.75 4.34 4.49 1qf3D1 ALA 159 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1qf3D1 VAL 160 H -0.03 0.15 0.18 -0.55 8.24 8.00 1qf3D1 VAL 160 HA -0.07 0.19 0.75 -0.75 4.13 4.25 1qf3D1 VAL 160 HB -0.03 -0.02 0.18 -0.04 2.12 2.21 1qf3D1 VAL 160 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 1qf3D1 VAL 160 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.89 1qf3D1 VAL 161 H -0.35 0.61 0.43 -0.55 8.24 8.39 1qf3D1 VAL 161 HA -0.18 0.23 0.88 -0.75 4.13 4.32 1qf3D1 VAL 161 HB -1.47 -0.08 0.09 -0.04 2.12 0.62 1qf3D1 VAL 161 HG13 -0.21 0.02 -0.12 -0.04 0.97 0.62 1qf3D1 VAL 161 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 1qf3D1 LYS 162 H -0.18 0.50 0.32 -0.55 8.42 8.50 1qf3D1 LYS 162 HA -0.24 0.21 1.09 -0.75 4.32 4.62 1qf3D1 LYS 162 HB2 -0.10 -0.00 0.15 -0.04 1.87 1.88 1qf3D1 LYS 162 HB3 -0.11 0.00 0.05 -0.04 1.79 1.69 1qf3D1 LYS 162 HG2 -0.08 0.01 -0.10 -0.04 1.46 1.24 1qf3D1 LYS 162 HG3 -0.09 0.03 -0.26 -0.04 1.46 1.09 1qf3D1 LYS 162 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.59 1qf3D1 LYS 162 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 1qf3D1 LYS 162 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1qf3D1 LYS 162 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.82 1qf3D1 VAL 163 H -0.41 0.60 0.42 -0.55 8.24 8.30 1qf3D1 VAL 163 HA -0.21 0.33 1.17 -0.75 4.13 4.66 1qf3D1 VAL 163 HB -1.49 -0.04 0.10 -0.04 2.12 0.64 1qf3D1 VAL 163 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.70 1qf3D1 VAL 163 HG23 -0.30 -0.02 -0.25 -0.04 0.95 0.34 1qf3D1 THR 164 H -0.12 0.60 0.44 -0.55 8.28 8.65 1qf3D1 THR 164 HA -0.09 0.24 1.17 -0.75 4.39 4.95 1qf3D1 THR 164 HB -0.04 -0.04 0.17 -0.04 4.32 4.36 1qf3D1 THR 164 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1qf3D1 VAL 165 H 0.03 0.78 0.47 -0.55 8.24 8.97 1qf3D1 VAL 165 HA 0.06 0.30 1.17 -0.75 4.13 4.91 1qf3D1 VAL 165 HB 0.23 -0.03 0.10 -0.04 2.12 2.37 1qf3D1 VAL 165 HG13 0.31 0.00 -0.16 -0.04 0.97 1.08 1qf3D1 VAL 165 HG23 0.11 -0.02 -0.20 -0.04 0.95 0.80 1qf3D1 ILE 166 H 0.02 0.65 0.41 -0.55 8.25 8.78 1qf3D1 ILE 166 HA -0.08 0.29 1.16 -0.75 4.18 4.81 1qf3D1 ILE 166 HB -0.05 -0.04 0.15 -0.04 1.89 1.92 1qf3D1 ILE 166 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 1qf3D1 ILE 166 HG13 -0.02 -0.05 -0.30 -0.04 1.21 0.80 1qf3D1 ILE 166 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1qf3D1 ILE 166 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 1qf3D1 TYR 167 H -0.33 0.61 0.39 -0.55 8.29 8.41 1qf3D1 TYR 167 HA -0.21 0.38 1.22 -0.75 4.56 5.20 1qf3D1 TYR 167 HB2 -0.80 -0.00 -0.01 -0.04 3.06 2.21 1qf3D1 TYR 167 HB3 -1.35 -0.11 0.21 -0.04 2.98 1.70 1qf3D1 TYR 167 HD2 -0.05 -0.02 -0.10 -0.04 7.15 6.94 1qf3D1 TYR 167 HE2 0.06 0.10 -0.09 -0.04 6.85 6.89 1qf3D1 ASP 168 H -0.51 0.65 0.27 -0.55 8.40 8.26 1qf3D1 ASP 168 HA -0.20 0.12 0.90 -0.75 4.63 4.69 1qf3D1 ASP 168 HB2 -0.16 0.09 0.06 -0.04 2.71 2.65 1qf3D1 ASP 168 HB3 -0.23 -0.05 0.21 -0.04 2.70 2.59 1qf3D1 SER 169 H -0.09 0.21 0.17 -0.55 8.46 8.21 1qf3D1 SER 169 HA -0.00 0.11 0.27 -0.75 4.49 4.11 1qf3D1 SER 169 HB2 0.09 0.01 0.01 -0.04 3.95 4.02 1qf3D1 SER 169 HB3 0.15 0.20 -0.32 -0.04 3.93 3.92 1qf3D1 SER 170 H -0.06 0.04 -0.08 -0.55 8.46 7.80 1qf3D1 SER 170 HA -0.02 0.12 0.39 -0.75 4.49 4.22 1qf3D1 SER 170 HB2 -0.05 -0.03 0.02 -0.04 3.95 3.85 1qf3D1 SER 170 HB3 -0.03 0.06 0.05 -0.04 3.93 3.97 1qf3D1 THR 171 H -0.12 0.02 -0.13 -0.55 8.28 7.51 1qf3D1 THR 171 HA -0.06 0.19 0.71 -0.75 4.39 4.49 1qf3D1 THR 171 HB -0.07 0.03 0.05 -0.04 4.32 4.29 1qf3D1 THR 171 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 1qf3D1 LYS 172 H -0.20 0.28 -0.23 -0.55 8.42 7.71 1qf3D1 LYS 172 HA -0.31 0.04 0.28 -0.75 4.32 3.58 1qf3D1 LYS 172 HB2 -0.01 0.17 -0.15 -0.04 1.87 1.84 1qf3D1 LYS 172 HB3 0.09 -0.02 0.02 -0.04 1.79 1.83 1qf3D1 LYS 172 HG2 0.09 -0.11 0.06 -0.04 1.46 1.46 1qf3D1 LYS 172 HG3 -0.01 0.27 -0.15 -0.04 1.46 1.53 1qf3D1 LYS 172 HD2 -0.01 0.05 -0.16 -0.04 1.69 1.53 1qf3D1 LYS 172 HD3 0.01 -0.13 -0.06 -0.04 1.68 1.46 1qf3D1 LYS 172 HE2 -0.02 -0.10 -0.00 -0.04 2.99 2.83 1qf3D1 LYS 172 HE3 -0.01 0.13 0.00 -0.04 2.99 3.08 1qf3D1 THR 173 H -0.33 0.09 -0.04 -0.55 8.28 7.45 1qf3D1 THR 173 HA -0.05 0.22 0.84 -0.75 4.39 4.64 1qf3D1 THR 173 HB -0.14 -0.11 0.02 -0.04 4.32 4.05 1qf3D1 THR 173 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.91 1qf3D1 LEU 174 H 0.05 0.70 0.37 -0.55 8.37 8.94 1qf3D1 LEU 174 HA 0.10 0.22 1.04 -0.75 4.35 4.96 1qf3D1 LEU 174 HB2 0.38 -0.01 0.02 -0.04 1.64 1.99 1qf3D1 LEU 174 HB3 0.16 0.05 0.22 -0.04 1.64 2.03 1qf3D1 LEU 174 HG 0.18 0.01 -0.22 -0.04 1.64 1.58 1qf3D1 LEU 174 HD13 0.34 0.01 -0.10 -0.04 0.93 1.13 1qf3D1 LEU 174 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.93 1qf3D1 SER 175 H 0.02 0.66 0.40 -0.55 8.46 9.00 1qf3D1 SER 175 HA 0.03 0.26 1.20 -0.75 4.49 5.23 1qf3D1 SER 175 HB2 0.00 0.03 -0.03 -0.04 3.95 3.91 1qf3D1 SER 175 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1qf3D1 VAL 176 H 0.03 0.68 0.43 -0.55 8.24 8.83 1qf3D1 VAL 176 HA 0.04 0.28 1.15 -0.75 4.13 4.86 1qf3D1 VAL 176 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 1qf3D1 VAL 176 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1qf3D1 VAL 176 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.82 1qf3D1 ALA 177 H -0.00 0.66 0.42 -0.55 8.40 8.92 1qf3D1 ALA 177 HA 0.01 0.24 1.06 -0.75 4.34 4.90 1qf3D1 ALA 177 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1qf3D1 VAL 178 H 0.02 0.81 0.39 -0.55 8.24 8.91 1qf3D1 VAL 178 HA -0.05 0.26 1.19 -0.75 4.13 4.78 1qf3D1 VAL 178 HB 0.04 -0.07 0.19 -0.04 2.12 2.24 1qf3D1 VAL 178 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 1qf3D1 VAL 178 HG23 0.02 0.02 -0.14 -0.04 0.95 0.80 1qf3D1 THR 179 H -0.06 0.72 0.34 -0.55 8.28 8.73 1qf3D1 THR 179 HA 0.03 0.19 0.95 -0.75 4.39 4.80 1qf3D1 THR 179 HB -0.05 -0.08 0.25 -0.04 4.32 4.40 1qf3D1 THR 179 HG23 -0.01 0.06 -0.09 -0.04 1.22 1.14 1qf3D1 ASN 180 H 0.08 0.61 0.23 -0.55 8.53 8.91 1qf3D1 ASN 180 HA 0.09 0.05 0.52 -0.75 4.76 4.67 1qf3D1 ASN 180 HB2 0.08 0.16 0.07 -0.04 2.88 3.14 1qf3D1 ASN 180 HB3 0.03 -0.20 0.08 -0.04 2.79 2.66 1qf3D1 ASN 180 HD21 0.23 -0.04 -0.03 -0.04 7.03 7.15 1qf3D1 ASN 180 HD22 0.12 -0.00 -0.09 -0.04 7.74 7.73 1qf3D1 ASP 181 H -0.00 0.10 0.16 -0.55 8.40 8.10 1qf3D1 ASP 181 HA -0.02 0.20 0.43 -0.75 4.63 4.50 1qf3D1 ASP 181 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1qf3D1 ASP 181 HB3 -0.03 -0.07 0.12 -0.04 2.70 2.69 1qf3D1 ASN 182 H -0.01 0.03 -0.09 -0.55 8.53 7.91 1qf3D1 ASN 182 HA -0.01 0.16 0.49 -0.75 4.76 4.66 1qf3D1 ASN 182 HB2 -0.01 0.05 0.15 -0.04 2.88 3.03 1qf3D1 ASN 182 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 1qf3D1 ASN 182 HD21 0.00 0.01 -0.04 -0.04 7.03 6.97 1qf3D1 ASN 182 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 1qf3D1 GLY 183 H 0.00 0.39 -0.75 -0.55 8.43 7.53 1qf3D1 GLY 183 HA2 0.00 0.07 0.26 -0.51 4.01 3.82 1qf3D1 GLY 183 HA3 0.00 0.13 0.62 -0.51 4.01 4.25 1qf3D1 ASP 184 H 0.02 -0.01 -0.40 -0.55 8.40 7.46 1qf3D1 ASP 184 HA 0.03 0.08 0.41 -0.75 4.63 4.39 1qf3D1 ASP 184 HB2 0.04 -0.10 -0.01 -0.04 2.71 2.60 1qf3D1 ASP 184 HB3 0.05 0.10 0.02 -0.04 2.70 2.83 1qf3D1 ILE 185 H 0.04 0.16 0.24 -0.55 8.25 8.15 1qf3D1 ILE 185 HA 0.06 0.37 1.25 -0.75 4.18 5.11 1qf3D1 ILE 185 HB 0.03 -0.02 -0.03 -0.04 1.89 1.83 1qf3D1 ILE 185 HG12 0.02 -0.01 0.07 -0.04 1.49 1.53 1qf3D1 ILE 185 HG13 0.03 -0.02 -0.05 -0.04 1.21 1.14 1qf3D1 ILE 185 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1qf3D1 ILE 185 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 1qf3D1 THR 186 H 0.08 0.52 0.40 -0.55 8.28 8.73 1qf3D1 THR 186 HA 0.09 0.15 0.91 -0.75 4.39 4.79 1qf3D1 THR 186 HB 0.11 -0.08 0.12 -0.04 4.32 4.43 1qf3D1 THR 186 HG23 0.14 0.04 -0.01 -0.04 1.22 1.35 1qf3D1 THR 187 H 0.05 0.24 0.23 -0.55 8.28 8.25 1qf3D1 THR 187 HA 0.02 0.36 1.10 -0.75 4.39 5.11 1qf3D1 THR 187 HB 0.02 0.04 0.15 -0.04 4.32 4.48 1qf3D1 THR 187 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 1qf3D1 ILE 188 H 0.02 0.48 0.32 -0.55 8.25 8.52 1qf3D1 ILE 188 HA 0.02 0.09 0.52 -0.75 4.18 4.06 1qf3D1 ILE 188 HB 0.02 0.11 -0.14 -0.04 1.89 1.84 1qf3D1 ILE 188 HG12 0.02 -0.01 -0.24 -0.04 1.49 1.22 1qf3D1 ILE 188 HG13 0.02 0.02 0.03 -0.04 1.21 1.24 1qf3D1 ILE 188 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 1qf3D1 ILE 188 HD13 0.02 -0.02 -0.36 -0.04 0.88 0.48 1qf3D1 ALA 189 H 0.02 0.30 0.21 -0.55 8.40 8.39 1qf3D1 ALA 189 HA 0.03 0.35 1.01 -0.75 4.34 4.98 1qf3D1 ALA 189 HB3 0.01 -0.02 0.01 -0.04 1.41 1.36 1qf3D1 GLN 190 H 0.04 0.65 0.37 -0.55 8.47 8.98 1qf3D1 GLN 190 HA 0.02 0.09 0.68 -0.75 4.36 4.40 1qf3D1 GLN 190 HB2 0.03 0.07 -0.17 -0.04 2.15 2.04 1qf3D1 GLN 190 HB3 0.06 -0.04 -0.05 -0.04 2.02 1.94 1qf3D1 GLN 190 HG2 0.04 -0.05 -0.10 -0.04 2.40 2.25 1qf3D1 GLN 190 HG3 0.04 0.12 -0.35 -0.04 2.39 2.16 1qf3D1 GLN 190 HE21 0.01 -0.02 0.09 -0.04 6.97 7.00 1qf3D1 GLN 190 HE22 0.02 0.33 0.11 -0.04 7.69 8.12 1qf3D1 VAL 191 H 0.02 0.16 0.16 -0.55 8.24 8.03 1qf3D1 VAL 191 HA 0.02 0.24 0.90 -0.75 4.13 4.54 1qf3D1 VAL 191 HB 0.01 -0.05 0.20 -0.04 2.12 2.23 1qf3D1 VAL 191 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1qf3D1 VAL 191 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.86 1qf3D1 VAL 192 H 0.13 0.66 0.32 -0.55 8.24 8.80 1qf3D1 VAL 192 HA 0.06 0.14 0.82 -0.75 4.13 4.39 1qf3D1 VAL 192 HB 0.21 -0.03 0.05 -0.04 2.12 2.31 1qf3D1 VAL 192 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.74 1qf3D1 VAL 192 HG23 0.09 0.02 -0.29 -0.04 0.95 0.73 1qf3D1 ASP 193 H 0.04 0.21 0.03 -0.55 8.40 8.13 1qf3D1 ASP 193 HA 0.09 0.16 0.69 -0.75 4.63 4.81 1qf3D1 ASP 193 HB2 0.00 0.08 0.07 -0.04 2.71 2.82 1qf3D1 ASP 193 HB3 -0.02 0.00 0.18 -0.04 2.70 2.83 1qf3D1 LEU 194 H 0.12 0.37 0.13 -0.55 8.37 8.45 1qf3D1 LEU 194 HA 0.02 0.05 0.26 -0.75 4.35 3.93 1qf3D1 LEU 194 HB2 0.05 0.01 0.07 -0.04 1.64 1.72 1qf3D1 LEU 194 HB3 0.08 0.04 -0.06 -0.04 1.64 1.65 1qf3D1 LEU 194 HG -0.38 0.09 0.02 -0.04 1.64 1.33 1qf3D1 LEU 194 HD13 -0.14 0.01 -0.07 -0.04 0.93 0.69 1qf3D1 LEU 194 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1qf3D1 LYS 195 H -0.13 0.08 -0.26 -0.55 8.42 7.56 1qf3D1 LYS 195 HA -1.02 0.14 0.27 -0.75 4.32 2.95 1qf3D1 LYS 195 HB2 -0.52 -0.01 0.01 -0.04 1.87 1.30 1qf3D1 LYS 195 HB3 -0.40 -0.01 -0.05 -0.04 1.79 1.29 1qf3D1 LYS 195 HG2 -1.06 0.02 -0.10 -0.04 1.46 0.29 1qf3D1 LYS 195 HG3 -2.81 -0.03 -0.04 -0.04 1.46 -1.46 1qf3D1 LYS 195 HD2 -0.37 0.05 -0.12 -0.04 1.69 1.21 1qf3D1 LYS 195 HD3 -0.36 -0.01 -0.06 -0.04 1.68 1.21 1qf3D1 LYS 195 HE2 -0.43 -0.02 -0.05 -0.04 2.99 2.45 1qf3D1 LYS 195 HE3 -0.71 -0.07 -0.11 -0.04 2.99 2.06 1qf3D1 ALA 196 H -0.12 0.34 -0.39 -0.55 8.40 7.68 1qf3D1 ALA 196 HA -0.12 0.20 0.85 -0.75 4.34 4.52 1qf3D1 ALA 196 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1qf3D1 LYS 197 H 0.01 0.17 -0.13 -0.55 8.42 7.91 1qf3D1 LYS 197 HA 0.06 0.18 0.89 -0.75 4.32 4.70 1qf3D1 LYS 197 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.80 1qf3D1 LYS 197 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.73 1qf3D1 LYS 197 HG2 0.00 0.09 -0.13 -0.04 1.46 1.37 1qf3D1 LYS 197 HG3 0.01 -0.08 -0.12 -0.04 1.46 1.23 1qf3D1 LYS 197 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1qf3D1 LYS 197 HD3 0.00 0.15 -0.19 -0.04 1.68 1.60 1qf3D1 LYS 197 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.82 1qf3D1 LYS 197 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.87 1qf3D1 LEU 198 H 0.14 0.48 0.10 -0.55 8.37 8.54 1qf3D1 LEU 198 HA 0.14 0.16 0.78 -0.75 4.35 4.68 1qf3D1 LEU 198 HB2 0.14 0.03 -0.06 -0.04 1.64 1.71 1qf3D1 LEU 198 HB3 0.02 0.05 -0.04 -0.04 1.64 1.62 1qf3D1 LEU 198 HG 0.01 -0.11 -0.41 -0.04 1.64 1.08 1qf3D1 LEU 198 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1qf3D1 LEU 198 HD23 -0.21 0.02 -0.17 -0.04 0.89 0.49 1qf3D1 PRO 199 HA 0.31 0.17 0.64 -0.51 4.44 5.05 1qf3D1 PRO 199 HB2 -0.04 -0.09 0.09 -0.04 2.28 2.20 1qf3D1 PRO 199 HB3 0.10 0.05 0.06 -0.04 2.02 2.19 1qf3D1 PRO 199 HG2 -0.04 0.25 0.01 -0.04 2.03 2.21 1qf3D1 PRO 199 HG3 0.02 -0.04 0.10 -0.04 2.03 2.07 1qf3D1 PRO 199 HD2 -0.04 0.08 0.10 -0.04 3.68 3.78 1qf3D1 PRO 199 HD3 0.12 0.16 0.08 -0.04 3.65 3.97 1qf3D1 GLU 200 H -0.49 0.10 0.11 -0.55 8.60 7.78 1qf3D1 GLU 200 HA -1.47 0.04 0.31 -0.75 4.29 2.41 1qf3D1 GLU 200 HB2 -0.44 -0.05 0.12 -0.04 2.09 1.68 1qf3D1 GLU 200 HB3 -0.57 0.07 0.09 -0.04 1.99 1.54 1qf3D1 GLU 200 HG2 -2.11 0.05 -0.04 -0.04 2.34 0.20 1qf3D1 GLU 200 HG3 -1.15 -0.00 0.10 -0.04 2.34 1.25 1qf3D1 ARG 201 H -0.20 0.04 -0.15 -0.55 8.46 7.61 1qf3D1 ARG 201 HA -0.10 0.27 0.92 -0.75 4.34 4.67 1qf3D1 ARG 201 HB2 -0.10 -0.09 0.08 -0.04 1.90 1.75 1qf3D1 ARG 201 HB3 -0.07 0.07 -0.08 -0.04 1.80 1.67 1qf3D1 ARG 201 HG2 -0.07 0.07 -0.13 -0.04 1.67 1.50 1qf3D1 ARG 201 HG3 -0.13 -0.04 -0.29 -0.04 1.67 1.17 1qf3D1 ARG 201 HD2 -0.12 -0.04 -0.05 -0.04 3.22 2.98 1qf3D1 ARG 201 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.05 1qf3D1 VAL 202 H -0.06 0.66 0.32 -0.55 8.24 8.61 1qf3D1 VAL 202 HA -0.13 0.08 0.89 -0.75 4.13 4.22 1qf3D1 VAL 202 HB -0.32 0.05 0.07 -0.04 2.12 1.88 1qf3D1 VAL 202 HG13 -0.10 -0.01 -0.39 -0.04 0.97 0.43 1qf3D1 VAL 202 HG23 -0.22 -0.01 -0.15 -0.04 0.95 0.53 1qf3D1 LYS 203 H -0.26 0.69 0.28 -0.55 8.42 8.58 1qf3D1 LYS 203 HA -0.08 0.13 0.94 -0.75 4.32 4.55 1qf3D1 LYS 203 HB2 -0.15 0.04 -0.03 -0.04 1.87 1.69 1qf3D1 LYS 203 HB3 -0.15 0.05 -0.05 -0.04 1.79 1.60 1qf3D1 LYS 203 HG2 -0.07 0.09 -0.13 -0.04 1.46 1.31 1qf3D1 LYS 203 HG3 -0.09 -0.17 -0.27 -0.04 1.46 0.89 1qf3D1 LYS 203 HD2 -0.08 0.03 -0.06 -0.04 1.69 1.53 1qf3D1 LYS 203 HD3 -0.10 0.03 -0.12 -0.04 1.68 1.45 1qf3D1 LYS 203 HE2 -0.10 0.19 -0.08 -0.04 2.99 2.96 1qf3D1 LYS 203 HE3 -0.07 -0.09 0.02 -0.04 2.99 2.81 1qf3D1 PHE 204 H 0.09 0.19 0.23 -0.55 8.34 8.31 1qf3D1 PHE 204 HA -0.49 0.36 1.02 -0.75 4.62 4.76 1qf3D1 PHE 204 HB2 -0.07 -0.05 0.11 -0.04 3.15 3.11 1qf3D1 PHE 204 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 1qf3D1 PHE 204 HD2 -0.23 0.03 -0.04 -0.04 7.28 7.00 1qf3D1 PHE 204 HE2 -0.25 -0.01 -0.13 -0.04 7.38 6.94 1qf3D1 PHE 204 HZ -0.20 -0.01 -0.14 -0.04 7.32 6.93 1qf3D1 GLY 205 H -0.88 0.53 0.40 -0.55 8.43 7.94 1qf3D1 GLY 205 HA2 -0.95 -0.04 0.48 -0.51 4.01 2.99 1qf3D1 GLY 205 HA3 -0.66 0.24 0.61 -0.51 4.01 3.69 1qf3D1 PHE 206 H -0.54 0.39 0.38 -0.55 8.34 8.02 1qf3D1 PHE 206 HA -0.08 0.35 1.14 -0.75 4.62 5.27 1qf3D1 PHE 206 HB2 -0.24 -0.05 -0.01 -0.04 3.15 2.80 1qf3D1 PHE 206 HB3 -0.20 -0.02 0.06 -0.04 3.06 2.86 1qf3D1 PHE 206 HD2 -0.33 0.03 -0.05 -0.04 7.28 6.89 1qf3D1 PHE 206 HE2 -0.69 0.00 -0.10 -0.04 7.38 6.54 1qf3D1 PHE 206 HZ -1.89 0.01 -0.08 -0.04 7.32 5.32 1qf3D1 SER 207 H 0.12 0.32 0.38 -0.55 8.46 8.74 1qf3D1 SER 207 HA -0.01 0.24 0.98 -0.75 4.49 4.94 1qf3D1 SER 207 HB2 -0.13 -0.00 -0.19 -0.04 3.95 3.59 1qf3D1 SER 207 HB3 -0.23 -0.04 -0.06 -0.04 3.93 3.56 1qf3D1 ALA 208 H -0.14 0.57 0.37 -0.55 8.40 8.65 1qf3D1 ALA 208 HA -0.27 0.25 0.74 -0.75 4.34 4.30 1qf3D1 ALA 208 HB3 -0.51 -0.03 -0.04 -0.04 1.41 0.79 1qf3D1 SER 209 H -0.35 0.30 0.24 -0.55 8.46 8.10 1qf3D1 SER 209 HA -0.13 0.22 0.69 -0.75 4.49 4.51 1qf3D1 SER 209 HB2 -0.09 -0.04 0.08 -0.04 3.95 3.86 1qf3D1 SER 209 HB3 -0.13 0.07 -0.34 -0.04 3.93 3.49 1qf3D1 GLY 210 H -0.06 0.61 0.31 -0.55 8.43 8.74 1qf3D1 GLY 210 HA2 -0.01 0.10 0.63 -0.51 4.01 4.21 1qf3D1 GLY 210 HA3 -0.03 0.14 0.44 -0.51 4.01 4.06 1qf3D1 SER 211 H -0.05 0.79 0.27 -0.55 8.46 8.93 1qf3D1 SER 211 HA -0.04 0.23 0.98 -0.75 4.49 4.91 1qf3D1 SER 211 HB2 -0.04 -0.04 0.27 -0.04 3.95 4.10 1qf3D1 SER 211 HB3 -0.06 0.01 0.01 -0.04 3.93 3.85 1qf3D1 LEU 212 H -0.01 0.13 0.21 -0.55 8.37 8.16 1qf3D1 LEU 212 HA 0.01 0.13 0.57 -0.75 4.35 4.30 1qf3D1 LEU 212 HB2 0.00 0.01 0.17 -0.04 1.64 1.78 1qf3D1 LEU 212 HB3 0.02 -0.08 0.20 -0.04 1.64 1.73 1qf3D1 LEU 212 HG 0.03 0.02 0.04 -0.04 1.64 1.69 1qf3D1 LEU 212 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1qf3D1 LEU 212 HD23 0.06 0.02 -0.19 -0.04 0.89 0.74 1qf3D1 GLY 213 H 0.03 -0.00 0.10 -0.55 8.43 8.01 1qf3D1 GLY 213 HA2 0.23 0.24 0.64 -0.51 4.01 4.61 1qf3D1 GLY 213 HA3 0.08 0.02 0.31 -0.51 4.01 3.91 1qf3D1 GLY 214 H -0.00 -0.11 -0.22 -0.55 8.43 7.55 1qf3D1 GLY 214 HA2 0.06 0.28 0.95 -0.51 4.01 4.79 1qf3D1 GLY 214 HA3 -0.05 -0.08 0.24 -0.51 4.01 3.62 1qf3D1 ARG 215 H 0.07 0.56 0.18 -0.55 8.46 8.72 1qf3D1 ARG 215 HA -0.02 0.11 0.70 -0.75 4.34 4.37 1qf3D1 ARG 215 HB2 -0.48 -0.01 -0.08 -0.04 1.90 1.29 1qf3D1 ARG 215 HB3 -0.22 -0.04 0.01 -0.04 1.80 1.50 1qf3D1 ARG 215 HG2 -0.18 0.00 -0.02 -0.04 1.67 1.44 1qf3D1 ARG 215 HG3 -0.24 -0.16 -0.89 -0.04 1.67 0.33 1qf3D1 ARG 215 HD2 -1.20 -0.03 -0.07 -0.04 3.22 1.88 1qf3D1 ARG 215 HD3 -0.35 0.01 -0.09 -0.04 3.22 2.74 1qf3D1 GLN 216 H -0.00 0.37 0.23 -0.55 8.47 8.52 1qf3D1 GLN 216 HA -0.04 0.07 0.55 -0.75 4.36 4.18 1qf3D1 GLN 216 HB2 -0.09 0.11 0.10 -0.04 2.15 2.23 1qf3D1 GLN 216 HB3 -0.03 -0.01 -0.11 -0.04 2.02 1.82 1qf3D1 GLN 216 HG2 -0.22 0.12 -0.22 -0.04 2.40 2.05 1qf3D1 GLN 216 HG3 -0.64 0.10 -0.45 -0.04 2.39 1.36 1qf3D1 GLN 216 HE21 0.10 0.05 -0.42 -0.04 6.97 6.67 1qf3D1 GLN 216 HE22 0.20 -0.09 -0.52 -0.04 7.69 7.24 1qf3D1 ILE 217 H -0.09 0.63 0.28 -0.55 8.25 8.51 1qf3D1 ILE 217 HA -0.03 0.09 0.64 -0.75 4.18 4.12 1qf3D1 ILE 217 HB -0.03 -0.12 0.16 -0.04 1.89 1.86 1qf3D1 ILE 217 HG12 -0.01 0.02 -0.05 -0.04 1.49 1.41 1qf3D1 ILE 217 HG13 -0.02 0.02 -0.06 -0.04 1.21 1.11 1qf3D1 ILE 217 HG23 0.01 0.01 -0.16 -0.04 0.93 0.76 1qf3D1 ILE 217 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1qf3D1 HIS 218 H 0.09 0.18 0.17 -0.55 8.41 8.30 1qf3D1 HIS 218 HA 0.01 0.22 0.90 -0.75 4.63 5.01 1qf3D1 HIS 218 HB2 -0.03 -0.18 0.17 -0.04 3.26 3.19 1qf3D1 HIS 218 HB3 -0.05 0.06 -0.01 -0.04 3.20 3.15 1qf3D1 HIS 218 HD2 -0.04 -0.02 -0.23 -0.04 6.97 6.64 1qf3D1 HIS 218 HE1 -0.02 0.18 0.01 -0.04 7.75 7.88 1qf3D1 LEU 219 H 0.09 0.68 0.29 -0.55 8.37 8.88 1qf3D1 LEU 219 HA 0.05 0.45 1.21 -0.75 4.35 5.30 1qf3D1 LEU 219 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 1qf3D1 LEU 219 HB3 0.07 0.03 -0.06 -0.04 1.64 1.64 1qf3D1 LEU 219 HG 0.04 -0.10 -0.30 -0.04 1.64 1.25 1qf3D1 LEU 219 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 1qf3D1 LEU 219 HD23 0.05 0.02 -0.14 -0.04 0.89 0.77 1qf3D1 ILE 220 H 0.00 0.53 0.34 -0.55 8.25 8.57 1qf3D1 ILE 220 HA 0.01 0.17 0.98 -0.75 4.18 4.58 1qf3D1 ILE 220 HB -0.20 -0.04 0.15 -0.04 1.89 1.76 1qf3D1 ILE 220 HG12 -0.10 -0.03 -0.23 -0.04 1.49 1.08 1qf3D1 ILE 220 HG13 -0.06 0.00 -0.09 -0.04 1.21 1.02 1qf3D1 ILE 220 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.81 1qf3D1 ILE 220 HD13 -0.53 0.04 -0.08 -0.04 0.88 0.26 1qf3D1 ARG 221 H 0.18 0.63 0.32 -0.55 8.46 9.03 1qf3D1 ARG 221 HA 0.27 0.12 0.95 -0.75 4.34 4.93 1qf3D1 ARG 221 HB2 0.14 0.01 -0.00 -0.04 1.90 2.01 1qf3D1 ARG 221 HB3 0.14 0.04 0.00 -0.04 1.80 1.94 1qf3D1 ARG 221 HG2 0.11 -0.02 -0.18 -0.04 1.67 1.54 1qf3D1 ARG 221 HG3 0.12 -0.09 -0.33 -0.04 1.67 1.32 1qf3D1 ARG 221 HD2 0.06 -0.04 -0.23 -0.04 3.22 2.96 1qf3D1 ARG 221 HD3 0.05 0.03 -0.27 -0.04 3.22 2.99 1qf3D1 SER 222 H 0.35 0.22 0.33 -0.55 8.46 8.82 1qf3D1 SER 222 HA 0.35 0.26 0.49 -0.75 4.49 4.84 1qf3D1 SER 222 HB2 0.21 0.01 0.18 -0.04 3.95 4.31 1qf3D1 SER 222 HB3 0.17 0.20 0.02 -0.04 3.93 4.28 1qf3D1 TRP 223 H 0.46 0.50 0.28 -0.55 7.97 8.67 1qf3D1 TRP 223 HA 0.39 0.22 0.85 -0.75 4.62 5.32 1qf3D1 TRP 223 HB2 0.70 0.09 -0.22 -0.04 3.23 3.76 1qf3D1 TRP 223 HB3 0.74 -0.06 -0.03 -0.04 3.23 3.84 1qf3D1 TRP 223 HD1 0.45 0.17 0.07 -0.04 7.22 7.87 1qf3D1 TRP 223 HE1 0.40 -0.02 -0.11 -0.04 10.20 10.42 1qf3D1 TRP 223 HE3 0.38 -0.02 -0.15 -0.04 7.59 7.76 1qf3D1 TRP 223 HZ2 0.10 -0.01 -0.14 -0.04 7.44 7.34 1qf3D1 TRP 223 HZ3 -0.17 0.01 -0.19 -0.04 7.13 6.74 1qf3D1 TRP 223 HH2 -0.17 0.11 -0.24 -0.04 7.19 6.85 1qf3D1 SER 224 H 0.43 0.68 0.46 -0.55 8.46 9.48 1qf3D1 SER 224 HA -0.26 0.26 1.16 -0.75 4.49 4.90 1qf3D1 SER 224 HB2 -0.13 0.05 0.15 -0.04 3.95 3.99 1qf3D1 SER 224 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 1qf3D1 PHE 225 H -0.70 0.64 0.47 -0.55 8.34 8.20 1qf3D1 PHE 225 HA -0.34 0.21 1.01 -0.75 4.62 4.75 1qf3D1 PHE 225 HB2 -0.84 0.03 -0.21 -0.04 3.15 2.09 1qf3D1 PHE 225 HB3 -2.65 -0.04 -0.01 -0.04 3.06 0.33 1qf3D1 PHE 225 HD2 -0.40 -0.03 -0.23 -0.04 7.28 6.58 1qf3D1 PHE 225 HE2 -0.90 -0.01 -0.12 -0.04 7.38 6.30 1qf3D1 PHE 225 HZ -0.80 -0.01 -0.13 -0.04 7.32 6.34 1qf3D1 THR 226 H -0.91 0.47 0.38 -0.55 8.28 7.67 1qf3D1 THR 226 HA -0.28 0.32 0.94 -0.75 4.39 4.62 1qf3D1 THR 226 HB -0.23 -0.04 0.15 -0.04 4.32 4.17 1qf3D1 THR 226 HG23 -0.12 -0.01 -0.10 -0.04 1.22 0.95 1qf3D1 SER 227 H -0.13 0.51 0.40 -0.55 8.46 8.69 1qf3D1 SER 227 HA -0.08 0.25 1.06 -0.75 4.49 4.96 1qf3D1 SER 227 HB2 0.14 0.05 0.05 -0.04 3.95 4.16 1qf3D1 SER 227 HB3 -0.17 -0.03 -0.05 -0.04 3.93 3.64 1qf3D1 THR 228 H 0.06 0.55 0.35 -0.55 8.28 8.69 1qf3D1 THR 228 HA 0.04 0.36 0.97 -0.75 4.39 5.01 1qf3D1 THR 228 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 1qf3D1 THR 228 HG23 0.02 -0.01 -0.24 -0.04 1.22 0.95 1qf3D1 LEU 229 H 0.06 0.69 0.30 -0.55 8.37 8.88 1qf3D1 LEU 229 HA 0.10 0.12 0.91 -0.75 4.35 4.73 1qf3D1 LEU 229 HB2 0.12 0.07 -0.03 -0.04 1.64 1.76 1qf3D1 LEU 229 HB3 0.08 0.01 0.13 -0.04 1.64 1.81 1qf3D1 LEU 229 HG 0.09 0.04 -0.47 -0.04 1.64 1.26 1qf3D1 LEU 229 HD13 0.16 0.01 -0.40 -0.04 0.93 0.66 1qf3D1 LEU 229 HD23 0.08 0.01 -0.22 -0.04 0.89 0.72 1qf3D1 ILE 230 H 0.07 0.20 0.07 -0.55 8.25 8.04 1qf3D1 ILE 230 HA 0.04 0.08 0.60 -0.75 4.18 4.14 1qf3D1 ILE 230 HB 0.05 -0.00 0.18 -0.04 1.89 2.07 1qf3D1 ILE 230 HG12 0.03 0.04 -0.01 -0.04 1.49 1.50 1qf3D1 ILE 230 HG13 0.04 -0.03 0.01 -0.04 1.21 1.18 1qf3D1 ILE 230 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 1qf3D1 ILE 230 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1qf3D1 THR 231 H 0.03 0.25 0.12 -0.55 8.28 8.13 1qf3D1 THR 231 HA 0.04 0.09 0.74 -0.75 4.39 4.51 1qf3D1 THR 231 HB 0.03 -0.01 0.14 -0.04 4.32 4.43 1qf3D1 THR 231 HG23 0.04 0.01 -0.09 -0.04 1.22 1.13 1qf3D1 THR 232 H 0.04 0.42 -0.34 -0.55 8.28 7.85 1qf3D1 THR 232 HA 0.03 0.10 0.13 -0.75 4.39 3.90 1qf3D1 THR 232 HB 0.02 0.29 -0.09 -0.04 4.32 4.51 1qf3D1 THR 232 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.05