============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 36.084 2.596 41.034 -99.200 -91.000 PHE 21 1.000 26.073 -0.532 35.145 -99.200 -91.000 TYR 44 0.840 32.924 1.680 20.622 -99.200 -91.000 TYR 45 0.840 29.701 -2.138 21.166 -99.200 -91.000 TYR 68 0.840 19.729 9.119 14.032 -99.200 -91.000 HIS 75 0.900 16.155 -5.536 10.634 -99.200 -91.000 TRP 83 1.040 23.923 -6.696 16.698 -99.200 -91.000 TRP6 83 1.020 25.191 -5.061 17.855 -99.200 -91.000 HIS 91 0.900 28.939 -12.581 26.715 -99.200 -91.000 TRP 102 1.040 17.136 2.751 17.401 -99.200 -91.000 TRP6 102 1.020 18.034 4.937 17.274 -99.200 -91.000 HIS 103 0.900 9.771 2.346 14.614 -99.200 -91.000 HIS 109 0.900 15.250 11.804 3.932 -99.200 -91.000 PHE 163 1.000 10.031 -1.675 20.550 -99.200 -91.000 PHE 175 1.000 23.395 -7.786 22.042 -99.200 -91.000 HIS 181 0.900 16.493 5.522 22.970 -99.200 -91.000 HIS 184 0.900 18.215 10.274 24.942 -99.200 -91.000 TYR 186 0.840 15.737 8.696 18.924 -99.200 -91.000 HIS 189 0.900 10.489 11.220 25.276 -99.200 -91.000 PHE 191 1.000 2.476 5.680 19.702 -99.200 -91.000 TYR 203 0.840 -2.428 1.873 21.737 -99.200 -91.000 TRP 225 1.040 15.731 -13.771 27.909 -99.200 -91.000 TRP6 225 1.020 17.506 -12.426 27.113 -99.200 -91.000 PHE 240 1.000 15.455 14.689 27.206 -99.200 -91.000 TYR 255 0.840 0.295 5.642 34.761 -99.200 -91.000 TYR 267 0.840 19.046 -1.508 32.671 -99.200 -91.000 HIS 269 0.900 20.702 4.205 31.206 -99.200 -91.000 TYR 281 0.840 16.045 13.529 36.799 -99.200 -91.000 PHE 285 1.000 11.543 12.972 39.250 -99.200 -91.000 PHE 293 1.000 12.839 -0.228 38.404 -99.200 -91.000 HIS 294 0.900 9.464 -2.248 44.543 -99.200 -91.000 TYR 303 0.840 24.922 10.959 37.153 -99.200 -91.000 PHE 322 1.000 30.797 7.884 34.533 -99.200 -91.000 TYR 326 0.840 33.015 3.062 29.687 -99.200 -91.000 PHE 350 1.000 32.028 12.521 20.615 -99.200 -91.000 TYR 351 0.840 26.506 11.359 16.509 -99.200 -91.000 TYR 358 0.840 33.868 2.558 16.677 -99.200 -91.000 TYR 361 0.840 38.892 8.690 21.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h50A1 SER 1 HA -0.11 0.08 0.26 -0.75 4.49 3.97 1h50A1 SER 1 HB2 0.02 -0.04 0.02 -0.04 3.95 3.90 1h50A1 SER 1 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 1h50A1 ALA 2 H 0.09 0.15 0.09 -0.55 8.40 8.18 1h50A1 ALA 2 HA 0.10 -0.05 0.31 -0.75 4.34 3.95 1h50A1 ALA 2 HB3 0.32 0.01 0.04 -0.04 1.41 1.74 1h50A1 GLU 3 H 0.06 -0.14 0.14 -0.55 8.60 8.12 1h50A1 GLU 3 HA 0.06 0.30 0.87 -0.75 4.29 4.77 1h50A1 GLU 3 HB2 0.01 -0.16 0.12 -0.04 2.09 2.02 1h50A1 GLU 3 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 1h50A1 GLU 3 HG2 0.03 0.04 -0.38 -0.04 2.34 1.99 1h50A1 GLU 3 HG3 0.02 -0.03 -0.06 -0.04 2.34 2.22 1h50A1 LYS 4 H -0.03 0.01 0.20 -0.55 8.42 8.04 1h50A1 LYS 4 HA -0.01 0.34 0.97 -0.75 4.32 4.87 1h50A1 LYS 4 HB2 -0.05 -0.04 0.02 -0.04 1.87 1.75 1h50A1 LYS 4 HB3 -0.04 0.13 0.07 -0.04 1.79 1.90 1h50A1 LYS 4 HG2 -0.01 0.10 -0.11 -0.04 1.46 1.40 1h50A1 LYS 4 HG3 -0.01 -0.15 -0.13 -0.04 1.46 1.13 1h50A1 LYS 4 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 1h50A1 LYS 4 HD3 -0.02 0.09 -0.05 -0.04 1.68 1.66 1h50A1 LYS 4 HE2 -0.01 0.10 0.03 -0.04 2.99 3.07 1h50A1 LYS 4 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1h50A1 LEU 5 H -0.20 -0.08 0.09 -0.55 8.37 7.64 1h50A1 LEU 5 HA -0.28 0.12 0.35 -0.75 4.35 3.79 1h50A1 LEU 5 HB2 -0.69 -0.05 0.08 -0.04 1.64 0.94 1h50A1 LEU 5 HB3 -1.11 0.06 -0.09 -0.04 1.64 0.46 1h50A1 LEU 5 HG -0.17 -0.05 -0.01 -0.04 1.64 1.36 1h50A1 LEU 5 HD13 -0.11 -0.00 0.00 -0.04 0.93 0.78 1h50A1 LEU 5 HD23 -0.16 0.01 -0.08 -0.04 0.89 0.62 1h50A1 PHE 6 H -0.14 0.07 -0.61 -0.55 8.34 7.10 1h50A1 PHE 6 HA 0.03 0.11 0.91 -0.75 4.62 4.91 1h50A1 PHE 6 HB2 0.01 0.08 0.03 -0.04 3.15 3.23 1h50A1 PHE 6 HB3 0.01 0.04 0.14 -0.04 3.06 3.22 1h50A1 PHE 6 HD2 0.02 0.14 -0.07 -0.04 7.28 7.32 1h50A1 PHE 6 HE2 0.00 -0.01 -0.19 -0.04 7.38 7.14 1h50A1 PHE 6 HZ -0.01 -0.08 -0.45 -0.04 7.32 6.73 1h50A1 THR 7 H -0.01 0.36 -0.24 -0.55 8.28 7.84 1h50A1 THR 7 HA 0.06 0.18 0.91 -0.75 4.39 4.79 1h50A1 THR 7 HB 0.02 0.01 0.09 -0.04 4.32 4.40 1h50A1 THR 7 HG23 0.03 -0.07 -0.02 -0.04 1.22 1.12 1h50A1 PRO 8 HA 0.04 0.20 0.31 -0.51 4.44 4.48 1h50A1 PRO 8 HB2 0.02 -0.05 -0.07 -0.04 2.28 2.14 1h50A1 PRO 8 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 1h50A1 PRO 8 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 1h50A1 PRO 8 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1h50A1 PRO 8 HD2 0.03 0.01 0.25 -0.04 3.68 3.93 1h50A1 PRO 8 HD3 0.04 0.22 0.18 -0.04 3.65 4.05 1h50A1 LEU 9 H 0.04 0.72 0.22 -0.55 8.37 8.80 1h50A1 LEU 9 HA 0.01 0.08 0.72 -0.75 4.35 4.40 1h50A1 LEU 9 HB2 -0.00 0.14 -0.23 -0.04 1.64 1.50 1h50A1 LEU 9 HB3 0.08 -0.04 -0.04 -0.04 1.64 1.60 1h50A1 LEU 9 HG 0.04 0.08 -0.43 -0.04 1.64 1.28 1h50A1 LEU 9 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 1h50A1 LEU 9 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.61 1h50A1 LYS 10 H 0.01 0.15 0.10 -0.55 8.42 8.12 1h50A1 LYS 10 HA 0.01 0.12 0.72 -0.75 4.32 4.41 1h50A1 LYS 10 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1h50A1 LYS 10 HB3 0.00 -0.04 0.16 -0.04 1.79 1.88 1h50A1 LYS 10 HG2 -0.01 0.23 -0.13 -0.04 1.46 1.52 1h50A1 LYS 10 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 1h50A1 LYS 10 HD2 -0.01 -0.10 -0.12 -0.04 1.69 1.42 1h50A1 LYS 10 HD3 -0.02 0.08 -0.04 -0.04 1.68 1.66 1h50A1 LYS 10 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1h50A1 LYS 10 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1h50A1 VAL 11 H 0.01 0.74 0.27 -0.55 8.24 8.72 1h50A1 VAL 11 HA 0.06 0.12 0.89 -0.75 4.13 4.45 1h50A1 VAL 11 HB 0.01 0.00 0.04 -0.04 2.12 2.13 1h50A1 VAL 11 HG13 0.13 -0.03 -0.23 -0.04 0.97 0.80 1h50A1 VAL 11 HG23 0.12 0.02 -0.26 -0.04 0.95 0.78 1h50A1 GLY 12 H 0.01 0.18 0.05 -0.55 8.43 8.13 1h50A1 GLY 12 HA2 -0.04 -0.00 0.40 -0.51 4.01 3.86 1h50A1 GLY 12 HA3 -0.05 0.11 0.55 -0.51 4.01 4.12 1h50A1 ALA 13 H -0.12 0.55 0.40 -0.55 8.40 8.69 1h50A1 ALA 13 HA -0.06 0.03 0.48 -0.75 4.34 4.04 1h50A1 ALA 13 HB3 -0.13 -0.02 0.11 -0.04 1.41 1.33 1h50A1 VAL 14 H -0.04 0.49 -0.25 -0.55 8.24 7.90 1h50A1 VAL 14 HA -0.02 0.22 1.00 -0.75 4.13 4.57 1h50A1 VAL 14 HB -0.02 0.00 0.05 -0.04 2.12 2.10 1h50A1 VAL 14 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 1h50A1 VAL 14 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.71 1h50A1 THR 15 H -0.01 0.24 0.11 -0.55 8.28 8.07 1h50A1 THR 15 HA 0.01 0.13 1.07 -0.75 4.39 4.85 1h50A1 THR 15 HB 0.00 -0.00 0.08 -0.04 4.32 4.35 1h50A1 THR 15 HG23 0.01 0.00 -0.28 -0.04 1.22 0.91 1h50A1 ALA 16 H 0.03 0.61 0.29 -0.55 8.40 8.79 1h50A1 ALA 16 HA 0.00 0.27 0.76 -0.75 4.34 4.63 1h50A1 ALA 16 HB3 0.10 -0.03 0.09 -0.04 1.41 1.53 1h50A1 PRO 17 HA 0.05 0.04 0.54 -0.51 4.44 4.55 1h50A1 PRO 17 HB2 0.06 -0.02 0.03 -0.04 2.28 2.31 1h50A1 PRO 17 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1h50A1 PRO 17 HG2 0.07 -0.01 -0.00 -0.04 2.03 2.05 1h50A1 PRO 17 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 1h50A1 PRO 17 HD2 0.03 0.21 0.38 -0.04 3.68 4.26 1h50A1 PRO 17 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 1h50A1 ASN 18 H 0.12 0.21 -0.14 -0.55 8.53 8.18 1h50A1 ASN 18 HA 0.07 0.24 0.28 -0.75 4.76 4.59 1h50A1 ASN 18 HB2 0.14 0.04 0.25 -0.04 2.88 3.27 1h50A1 ASN 18 HB3 0.18 0.13 -0.19 -0.04 2.79 2.88 1h50A1 ASN 18 HD21 0.14 0.32 -0.03 -0.04 7.03 7.42 1h50A1 ASN 18 HD22 0.14 0.03 -0.14 -0.04 7.74 7.73 1h50A1 ARG 19 H -0.08 0.82 0.30 -0.55 8.46 8.94 1h50A1 ARG 19 HA -0.18 0.20 0.88 -0.75 4.34 4.49 1h50A1 ARG 19 HB2 -0.21 -0.06 0.20 -0.04 1.90 1.79 1h50A1 ARG 19 HB3 -0.35 -0.22 0.37 -0.04 1.80 1.56 1h50A1 ARG 19 HG2 -0.19 0.36 0.15 -0.04 1.67 1.95 1h50A1 ARG 19 HG3 -0.09 0.02 -0.26 -0.04 1.67 1.30 1h50A1 ARG 19 HD2 -0.10 -0.00 0.06 -0.04 3.22 3.13 1h50A1 ARG 19 HD3 -0.12 -0.18 -0.05 -0.04 3.22 2.82 1h50A1 VAL 20 H 0.11 0.18 -0.21 -0.55 8.24 7.76 1h50A1 VAL 20 HA 0.13 0.11 0.82 -0.75 4.13 4.44 1h50A1 VAL 20 HB 0.22 0.01 0.17 -0.04 2.12 2.48 1h50A1 VAL 20 HG13 0.33 -0.01 -0.16 -0.04 0.97 1.09 1h50A1 VAL 20 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1h50A1 PHE 21 H 0.06 0.71 0.33 -0.55 8.34 8.88 1h50A1 PHE 21 HA -0.03 0.11 0.89 -0.75 4.62 4.84 1h50A1 PHE 21 HB2 -0.21 -0.04 -0.14 -0.04 3.15 2.72 1h50A1 PHE 21 HB3 -0.18 0.07 -0.13 -0.04 3.06 2.79 1h50A1 PHE 21 HD2 -0.24 -0.11 -0.59 -0.04 7.28 6.31 1h50A1 PHE 21 HE2 -0.22 0.15 -0.16 -0.04 7.38 7.11 1h50A1 PHE 21 HZ -0.13 0.07 -0.19 -0.04 7.32 7.03 1h50A1 MET 22 H -0.13 0.69 0.35 -0.55 8.47 8.83 1h50A1 MET 22 HA -0.13 0.13 0.90 -0.75 4.52 4.67 1h50A1 MET 22 HB2 -1.25 0.04 0.13 -0.04 2.15 1.04 1h50A1 MET 22 HB3 -0.35 -0.12 0.33 -0.04 2.03 1.85 1h50A1 MET 22 HG2 -0.15 0.17 -0.16 -0.04 2.63 2.44 1h50A1 MET 22 HG3 -0.36 -0.02 0.06 -0.04 2.56 2.20 1h50A1 MET 22 HE3 -0.18 0.00 -0.08 -0.04 2.10 1.81 1h50A1 ALA 23 H 0.10 0.51 0.09 -0.55 8.40 8.56 1h50A1 ALA 23 HA 0.09 0.04 0.27 -0.75 4.34 3.99 1h50A1 ALA 23 HB3 0.08 -0.05 -0.29 -0.04 1.41 1.11 1h50A1 PRO 24 HA 0.00 0.34 0.13 -0.51 4.44 4.40 1h50A1 PRO 24 HB2 -0.16 -0.15 -0.10 -0.04 2.28 1.84 1h50A1 PRO 24 HB3 -0.10 0.13 -0.09 -0.04 2.02 1.91 1h50A1 PRO 24 HG2 -0.11 -0.07 0.01 -0.04 2.03 1.82 1h50A1 PRO 24 HG3 -0.19 -0.02 -0.07 -0.04 2.03 1.71 1h50A1 PRO 24 HD2 0.07 -0.03 0.07 -0.04 3.68 3.75 1h50A1 PRO 24 HD3 0.09 0.14 0.03 -0.04 3.65 3.86 1h50A1 LEU 25 H 0.06 0.21 -0.06 -0.55 8.37 8.03 1h50A1 LEU 25 HA -0.01 0.06 0.87 -0.75 4.35 4.52 1h50A1 LEU 25 HB2 0.08 0.04 0.05 -0.04 1.64 1.77 1h50A1 LEU 25 HB3 -0.05 0.05 -0.11 -0.04 1.64 1.49 1h50A1 LEU 25 HG 0.02 0.13 -0.75 -0.04 1.64 1.00 1h50A1 LEU 25 HD13 0.03 0.01 -0.07 -0.04 0.93 0.87 1h50A1 LEU 25 HD23 -0.07 -0.08 -0.12 -0.04 0.89 0.58 1h50A1 THR 26 H -0.01 0.14 0.08 -0.55 8.28 7.93 1h50A1 THR 26 HA -0.02 -0.02 0.56 -0.75 4.39 4.15 1h50A1 THR 26 HB 0.13 0.03 0.15 -0.04 4.32 4.59 1h50A1 THR 26 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1h50A1 ARG 27 H 0.02 -0.01 0.28 -0.55 8.46 8.20 1h50A1 ARG 27 HA -0.06 0.45 1.00 -0.75 4.34 4.98 1h50A1 ARG 27 HB2 -0.16 -0.16 0.04 -0.04 1.90 1.59 1h50A1 ARG 27 HB3 -0.23 0.17 0.12 -0.04 1.80 1.81 1h50A1 ARG 27 HG2 -0.02 0.14 -0.14 -0.04 1.67 1.61 1h50A1 ARG 27 HG3 -0.11 -0.00 -0.02 -0.04 1.67 1.50 1h50A1 ARG 27 HD2 -0.15 0.15 -0.32 -0.04 3.22 2.86 1h50A1 ARG 27 HD3 -0.07 -0.11 -0.15 -0.04 3.22 2.85 1h50A1 LEU 28 H 0.06 -0.07 0.07 -0.55 8.37 7.89 1h50A1 LEU 28 HA 0.08 0.05 0.03 -0.75 4.35 3.74 1h50A1 LEU 28 HB2 0.15 -0.03 -0.06 -0.04 1.64 1.66 1h50A1 LEU 28 HB3 0.12 0.21 0.18 -0.04 1.64 2.11 1h50A1 LEU 28 HG 0.29 -0.05 -0.33 -0.04 1.64 1.51 1h50A1 LEU 28 HD13 0.20 0.02 -0.09 -0.04 0.93 1.02 1h50A1 LEU 28 HD23 0.16 0.01 -0.20 -0.04 0.89 0.82 1h50A1 ARG 29 H -0.08 -0.01 -0.10 -0.55 8.46 7.72 1h50A1 ARG 29 HA -0.10 0.28 0.93 -0.75 4.34 4.69 1h50A1 ARG 29 HB2 -0.40 -0.11 -0.07 -0.04 1.90 1.28 1h50A1 ARG 29 HB3 -0.28 -0.08 0.09 -0.04 1.80 1.48 1h50A1 ARG 29 HG2 -0.26 0.18 -0.34 -0.04 1.67 1.22 1h50A1 ARG 29 HG3 -0.30 0.21 -0.43 -0.04 1.67 1.11 1h50A1 ARG 29 HD2 -1.60 -0.06 -0.16 -0.04 3.22 1.35 1h50A1 ARG 29 HD3 -1.09 -0.20 -0.20 -0.04 3.22 1.69 1h50A1 SER 30 H -0.01 0.44 0.03 -0.55 8.46 8.36 1h50A1 SER 30 HA -0.06 0.03 0.41 -0.75 4.49 4.12 1h50A1 SER 30 HB2 0.02 -0.09 -0.44 -0.04 3.95 3.40 1h50A1 SER 30 HB3 -0.03 -0.02 -0.44 -0.04 3.93 3.40 1h50A1 ILE 31 H -0.05 0.66 0.18 -0.55 8.25 8.49 1h50A1 ILE 31 HA -0.02 0.15 0.59 -0.75 4.18 4.15 1h50A1 ILE 31 HB -0.04 0.00 0.11 -0.04 1.89 1.92 1h50A1 ILE 31 HG12 -0.03 0.03 0.01 -0.04 1.49 1.46 1h50A1 ILE 31 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.11 1h50A1 ILE 31 HG23 -0.02 0.02 -0.24 -0.04 0.93 0.65 1h50A1 ILE 31 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 1h50A1 GLU 32 H -0.00 0.36 0.18 -0.55 8.60 8.60 1h50A1 GLU 32 HA 0.01 -0.20 0.60 -0.75 4.29 3.96 1h50A1 GLU 32 HB2 0.01 0.09 0.06 -0.04 2.09 2.20 1h50A1 GLU 32 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 1h50A1 GLU 32 HG2 0.04 -0.08 -0.01 -0.04 2.34 2.24 1h50A1 GLU 32 HG3 0.03 0.09 -0.35 -0.04 2.34 2.07 1h50A1 PRO 33 HA 0.02 -0.01 0.39 -0.51 4.44 4.34 1h50A1 PRO 33 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 1h50A1 PRO 33 HB3 0.01 0.05 0.10 -0.04 2.02 2.15 1h50A1 PRO 33 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 1h50A1 PRO 33 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1h50A1 PRO 33 HD2 0.00 0.15 0.36 -0.04 3.68 4.15 1h50A1 PRO 33 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 1h50A1 GLY 34 H 0.03 0.14 0.11 -0.55 8.43 8.17 1h50A1 GLY 34 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 1h50A1 GLY 34 HA3 0.00 0.24 0.77 -0.51 4.01 4.50 1h50A1 ASP 35 H 0.02 0.12 -0.00 -0.55 8.40 8.00 1h50A1 ASP 35 HA 0.04 0.08 0.16 -0.75 4.63 4.16 1h50A1 ASP 35 HB2 0.08 -0.01 0.12 -0.04 2.71 2.86 1h50A1 ASP 35 HB3 0.11 0.24 0.21 -0.04 2.70 3.22 1h50A1 ILE 36 H -0.03 0.42 -0.12 -0.55 8.25 7.97 1h50A1 ILE 36 HA -0.11 0.19 0.77 -0.75 4.18 4.28 1h50A1 ILE 36 HB -0.06 -0.05 0.02 -0.04 1.89 1.75 1h50A1 ILE 36 HG12 -0.04 -0.00 -0.22 -0.04 1.49 1.18 1h50A1 ILE 36 HG13 -0.03 -0.12 -0.31 -0.04 1.21 0.71 1h50A1 ILE 36 HG23 -0.10 0.07 -0.08 -0.04 0.93 0.78 1h50A1 ILE 36 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 1h50A1 PRO 37 HA -0.32 -0.00 0.45 -0.51 4.44 4.06 1h50A1 PRO 37 HB2 -0.65 0.01 -0.10 -0.04 2.28 1.50 1h50A1 PRO 37 HB3 -1.04 0.03 0.04 -0.04 2.02 1.01 1h50A1 PRO 37 HG2 -2.36 0.10 0.11 -0.04 2.03 -0.15 1h50A1 PRO 37 HG3 -1.14 0.02 0.10 -0.04 2.03 0.97 1h50A1 PRO 37 HD2 -0.37 0.09 0.32 -0.04 3.68 3.68 1h50A1 PRO 37 HD3 -0.26 0.25 0.42 -0.04 3.65 4.01 1h50A1 THR 38 H -0.13 0.06 0.18 -0.55 8.28 7.85 1h50A1 THR 38 HA -0.08 0.36 1.06 -0.75 4.39 4.98 1h50A1 THR 38 HB -0.03 0.01 0.18 -0.04 4.32 4.44 1h50A1 THR 38 HG23 -0.06 0.06 -0.04 -0.04 1.22 1.14 1h50A1 PRO 39 HA 0.01 0.14 0.46 -0.51 4.44 4.53 1h50A1 PRO 39 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1h50A1 PRO 39 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 1h50A1 PRO 39 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1h50A1 PRO 39 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 1h50A1 PRO 39 HD2 -0.02 0.10 0.24 -0.04 3.68 3.95 1h50A1 PRO 39 HD3 -0.04 0.22 0.22 -0.04 3.65 4.02 1h50A1 LEU 40 H 0.03 0.15 -0.16 -0.55 8.37 7.84 1h50A1 LEU 40 HA 0.08 0.10 0.40 -0.75 4.35 4.18 1h50A1 LEU 40 HB2 0.05 0.01 0.07 -0.04 1.64 1.73 1h50A1 LEU 40 HB3 0.06 0.01 0.02 -0.04 1.64 1.70 1h50A1 LEU 40 HG 0.39 0.05 -0.25 -0.04 1.64 1.78 1h50A1 LEU 40 HD13 0.12 -0.01 0.02 -0.04 0.93 1.01 1h50A1 LEU 40 HD23 0.03 0.03 -0.21 -0.04 0.89 0.70 1h50A1 MET 41 H 0.08 0.04 -0.26 -0.55 8.47 7.77 1h50A1 MET 41 HA 0.28 0.10 0.41 -0.75 4.52 4.56 1h50A1 MET 41 HB2 0.02 0.01 0.16 -0.04 2.15 2.30 1h50A1 MET 41 HB3 0.23 0.05 0.02 -0.04 2.03 2.28 1h50A1 MET 41 HG2 0.09 0.06 -0.01 -0.04 2.63 2.72 1h50A1 MET 41 HG3 0.02 0.01 -0.03 -0.04 2.56 2.53 1h50A1 MET 41 HE3 -0.05 0.02 0.01 -0.04 2.10 2.04 1h50A1 GLY 42 H 0.08 0.36 -0.30 -0.55 8.43 8.02 1h50A1 GLY 42 HA2 0.20 0.02 0.38 -0.51 4.01 4.11 1h50A1 GLY 42 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 1h50A1 GLU 43 H 0.08 0.43 -0.15 -0.55 8.60 8.42 1h50A1 GLU 43 HA 0.04 0.04 0.44 -0.75 4.29 4.06 1h50A1 GLU 43 HB2 0.04 -0.02 0.11 -0.04 2.09 2.17 1h50A1 GLU 43 HB3 0.05 0.08 0.18 -0.04 1.99 2.26 1h50A1 GLU 43 HG2 0.02 0.04 -0.21 -0.04 2.34 2.14 1h50A1 GLU 43 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1h50A1 TYR 44 H 0.07 0.47 -0.14 -0.55 8.29 8.14 1h50A1 TYR 44 HA -0.27 0.05 0.39 -0.75 4.56 3.98 1h50A1 TYR 44 HB2 -1.01 -0.05 0.01 -0.04 3.06 1.98 1h50A1 TYR 44 HB3 -0.41 0.07 0.19 -0.04 2.98 2.78 1h50A1 TYR 44 HD2 -0.92 0.09 -0.03 -0.04 7.15 6.26 1h50A1 TYR 44 HE2 -0.40 0.01 -0.00 -0.04 6.85 6.42 1h50A1 TYR 45 H 0.10 0.50 -0.16 -0.55 8.29 8.18 1h50A1 TYR 45 HA -0.30 0.05 0.43 -0.75 4.56 3.98 1h50A1 TYR 45 HB2 0.06 0.09 0.11 -0.04 3.06 3.28 1h50A1 TYR 45 HB3 -0.00 -0.01 -0.07 -0.04 2.98 2.86 1h50A1 TYR 45 HD2 0.08 0.06 -0.08 -0.04 7.15 7.16 1h50A1 TYR 45 HE2 0.24 -0.03 -0.05 -0.04 6.85 6.97 1h50A1 ARG 46 H 0.07 0.48 -0.20 -0.55 8.46 8.26 1h50A1 ARG 46 HA 0.01 0.03 0.33 -0.75 4.34 3.96 1h50A1 ARG 46 HB2 0.04 0.05 0.07 -0.04 1.90 2.01 1h50A1 ARG 46 HB3 0.02 0.05 0.14 -0.04 1.80 1.96 1h50A1 ARG 46 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.48 1h50A1 ARG 46 HG3 0.01 0.07 -0.01 -0.04 1.67 1.70 1h50A1 ARG 46 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1h50A1 ARG 46 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.09 1h50A1 GLN 47 H -0.05 0.56 -0.21 -0.55 8.47 8.23 1h50A1 GLN 47 HA -0.01 -0.02 0.39 -0.75 4.36 3.96 1h50A1 GLN 47 HB2 -0.10 0.19 0.11 -0.04 2.15 2.31 1h50A1 GLN 47 HB3 -0.02 -0.10 0.08 -0.04 2.02 1.93 1h50A1 GLN 47 HG2 -0.00 -0.10 0.04 -0.04 2.40 2.29 1h50A1 GLN 47 HG3 -0.02 0.32 0.07 -0.04 2.39 2.73 1h50A1 GLN 47 HE21 0.02 0.27 0.10 -0.04 6.97 7.32 1h50A1 GLN 47 HE22 0.01 -0.09 0.01 -0.04 7.69 7.58 1h50A1 ARG 48 H -0.10 0.35 -0.56 -0.55 8.46 7.60 1h50A1 ARG 48 HA 0.04 0.29 0.94 -0.75 4.34 4.85 1h50A1 ARG 48 HB2 -0.23 0.07 0.14 -0.04 1.90 1.84 1h50A1 ARG 48 HB3 -0.17 -0.14 0.23 -0.04 1.80 1.68 1h50A1 ARG 48 HG2 0.08 -0.01 0.10 -0.04 1.67 1.80 1h50A1 ARG 48 HG3 -0.17 -0.06 -0.17 -0.04 1.67 1.24 1h50A1 ARG 48 HD2 -0.98 0.05 -0.04 -0.04 3.22 2.21 1h50A1 ARG 48 HD3 -0.33 -0.13 -0.04 -0.04 3.22 2.69 1h50A1 ALA 49 H -0.01 0.46 -0.27 -0.55 8.40 8.02 1h50A1 ALA 49 HA -0.02 0.01 0.35 -0.75 4.34 3.92 1h50A1 ALA 49 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1h50A1 SER 50 H 0.04 0.08 -0.47 -0.55 8.46 7.57 1h50A1 SER 50 HA 0.04 0.25 0.57 -0.75 4.49 4.59 1h50A1 SER 50 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 1h50A1 SER 50 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 1h50A1 ALA 51 H 0.04 0.39 -0.25 -0.55 8.40 8.04 1h50A1 ALA 51 HA 0.22 -0.05 0.43 -0.75 4.34 4.19 1h50A1 ALA 51 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.28 1h50A1 GLY 52 H 0.22 0.47 0.21 -0.55 8.43 8.79 1h50A1 GLY 52 HA2 0.08 0.03 0.45 -0.51 4.01 4.06 1h50A1 GLY 52 HA3 0.27 0.11 0.24 -0.51 4.01 4.11 1h50A1 LEU 53 H -0.24 0.11 -0.21 -0.55 8.37 7.48 1h50A1 LEU 53 HA -0.30 0.23 0.45 -0.75 4.35 3.97 1h50A1 LEU 53 HB2 -0.84 0.14 -0.20 -0.04 1.64 0.70 1h50A1 LEU 53 HB3 -2.03 -0.14 -0.19 -0.04 1.64 -0.76 1h50A1 LEU 53 HG -0.38 0.00 -0.65 -0.04 1.64 0.57 1h50A1 LEU 53 HD13 -0.19 0.02 -0.28 -0.04 0.93 0.44 1h50A1 LEU 53 HD23 -0.43 -0.03 -0.29 -0.04 0.89 0.10 1h50A1 ILE 54 H -0.18 0.73 0.26 -0.55 8.25 8.52 1h50A1 ILE 54 HA -0.20 0.05 0.92 -0.75 4.18 4.20 1h50A1 ILE 54 HB -0.09 0.01 0.19 -0.04 1.89 1.96 1h50A1 ILE 54 HG12 -0.19 -0.01 -0.00 -0.04 1.49 1.24 1h50A1 ILE 54 HG13 -0.12 0.05 -0.06 -0.04 1.21 1.05 1h50A1 ILE 54 HG23 0.02 -0.03 -0.27 -0.04 0.93 0.61 1h50A1 ILE 54 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 1h50A1 ILE 55 H -0.09 0.60 0.13 -0.55 8.25 8.34 1h50A1 ILE 55 HA -0.08 0.07 0.77 -0.75 4.18 4.19 1h50A1 ILE 55 HB -0.01 0.06 0.01 -0.04 1.89 1.91 1h50A1 ILE 55 HG12 -0.05 -0.02 -0.28 -0.04 1.49 1.09 1h50A1 ILE 55 HG13 -0.14 0.03 -0.40 -0.04 1.21 0.65 1h50A1 ILE 55 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 1h50A1 ILE 55 HD13 -0.00 -0.04 -0.24 -0.04 0.88 0.56 1h50A1 SER 56 H -0.14 0.70 0.20 -0.55 8.46 8.67 1h50A1 SER 56 HA 0.18 0.09 0.39 -0.75 4.49 4.39 1h50A1 SER 56 HB2 0.00 -0.07 0.12 -0.04 3.95 3.97 1h50A1 SER 56 HB3 -0.25 0.12 0.11 -0.04 3.93 3.87 1h50A1 GLU 57 H 0.36 0.12 0.13 -0.55 8.60 8.67 1h50A1 GLU 57 HA -0.03 -0.13 0.19 -0.75 4.29 3.57 1h50A1 GLU 57 HB2 0.01 -0.14 -0.03 -0.04 2.09 1.88 1h50A1 GLU 57 HB3 0.17 0.31 0.13 -0.04 1.99 2.55 1h50A1 GLU 57 HG2 0.41 -0.08 0.06 -0.04 2.34 2.69 1h50A1 GLU 57 HG3 0.19 0.15 -0.22 -0.04 2.34 2.43 1h50A1 ALA 58 H -0.41 -0.01 -0.01 -0.55 8.40 7.41 1h50A1 ALA 58 HA -0.57 0.14 0.29 -0.75 4.34 3.44 1h50A1 ALA 58 HB3 -2.01 -0.03 -0.03 -0.04 1.41 -0.71 1h50A1 THR 59 H -0.35 0.55 0.31 -0.55 8.28 8.24 1h50A1 THR 59 HA 0.15 0.28 0.91 -0.75 4.39 4.98 1h50A1 THR 59 HB -0.16 0.01 -0.00 -0.04 4.32 4.13 1h50A1 THR 59 HG23 0.19 0.00 -0.48 -0.04 1.22 0.89 1h50A1 GLN 60 H 0.38 0.69 0.33 -0.55 8.47 9.32 1h50A1 GLN 60 HA 0.37 0.14 0.49 -0.75 4.36 4.61 1h50A1 GLN 60 HB2 0.30 -0.04 0.14 -0.04 2.15 2.51 1h50A1 GLN 60 HB3 0.11 0.08 0.06 -0.04 2.02 2.23 1h50A1 GLN 60 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.30 1h50A1 GLN 60 HG3 0.05 -0.00 -0.24 -0.04 2.39 2.15 1h50A1 GLN 60 HE21 0.24 0.38 -0.25 -0.04 6.97 7.29 1h50A1 GLN 60 HE22 0.22 -0.12 -0.12 -0.04 7.69 7.63 1h50A1 ILE 61 H -0.02 0.32 0.34 -0.55 8.25 8.34 1h50A1 ILE 61 HA 0.02 0.19 0.58 -0.75 4.18 4.22 1h50A1 ILE 61 HB -0.23 0.15 -0.06 -0.04 1.89 1.71 1h50A1 ILE 61 HG12 -0.29 0.08 0.11 -0.04 1.49 1.34 1h50A1 ILE 61 HG13 -0.24 -0.06 -0.26 -0.04 1.21 0.61 1h50A1 ILE 61 HG23 -0.31 0.03 -0.02 -0.04 0.93 0.58 1h50A1 ILE 61 HD13 -1.06 -0.03 -0.16 -0.04 0.88 -0.41 1h50A1 SER 62 H -0.10 0.17 0.01 -0.55 8.46 7.99 1h50A1 SER 62 HA -0.42 0.20 0.53 -0.75 4.49 4.04 1h50A1 SER 62 HB2 -0.20 -0.04 0.16 -0.04 3.95 3.83 1h50A1 SER 62 HB3 -0.14 0.23 -0.17 -0.04 3.93 3.80 1h50A1 ALA 63 H -0.51 0.22 0.16 -0.55 8.40 7.72 1h50A1 ALA 63 HA -0.20 0.14 0.47 -0.75 4.34 3.99 1h50A1 ALA 63 HB3 -0.13 0.03 0.10 -0.04 1.41 1.37 1h50A1 GLN 64 H -0.18 0.04 -0.04 -0.55 8.47 7.74 1h50A1 GLN 64 HA -0.10 0.18 0.44 -0.75 4.36 4.12 1h50A1 GLN 64 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 1h50A1 GLN 64 HB3 -0.06 -0.06 0.01 -0.04 2.02 1.87 1h50A1 GLN 64 HG2 0.06 0.01 -0.04 -0.04 2.40 2.38 1h50A1 GLN 64 HG3 0.01 0.08 0.04 -0.04 2.39 2.48 1h50A1 GLN 64 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 1h50A1 GLN 64 HE22 0.02 0.07 -0.03 -0.04 7.69 7.71 1h50A1 ALA 65 H -0.36 0.02 -0.52 -0.55 8.40 6.99 1h50A1 ALA 65 HA -1.54 -0.04 0.45 -0.75 4.34 2.46 1h50A1 ALA 65 HB3 -0.41 0.05 0.26 -0.04 1.41 1.27 1h50A1 LYS 66 H -0.20 0.37 -0.47 -0.55 8.42 7.57 1h50A1 LYS 66 HA -0.10 -0.08 0.44 -0.75 4.32 3.82 1h50A1 LYS 66 HB2 0.01 -0.05 0.16 -0.04 1.87 1.94 1h50A1 LYS 66 HB3 -0.04 0.22 0.14 -0.04 1.79 2.07 1h50A1 LYS 66 HG2 0.03 -0.05 -0.29 -0.04 1.46 1.11 1h50A1 LYS 66 HG3 0.10 -0.03 0.06 -0.04 1.46 1.54 1h50A1 LYS 66 HD2 0.08 -0.06 0.02 -0.04 1.69 1.69 1h50A1 LYS 66 HD3 0.03 0.22 0.03 -0.04 1.68 1.92 1h50A1 LYS 66 HE2 0.06 -0.05 -0.18 -0.04 2.99 2.78 1h50A1 LYS 66 HE3 0.10 0.07 0.02 -0.04 2.99 3.15 1h50A1 GLY 67 H -0.04 -0.09 0.29 -0.55 8.43 8.04 1h50A1 GLY 67 HA2 -0.10 0.07 0.90 -0.51 4.01 4.37 1h50A1 GLY 67 HA3 -0.16 0.25 0.44 -0.51 4.01 4.02 1h50A1 TYR 68 H 0.23 -0.04 0.22 -0.55 8.29 8.14 1h50A1 TYR 68 HA 0.05 0.34 1.06 -0.75 4.56 5.26 1h50A1 TYR 68 HB2 0.25 -0.11 0.09 -0.04 3.06 3.26 1h50A1 TYR 68 HB3 0.14 0.14 -0.01 -0.04 2.98 3.21 1h50A1 TYR 68 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.05 1h50A1 TYR 68 HE2 0.09 0.03 0.01 -0.04 6.85 6.94 1h50A1 ALA 69 H 0.09 0.66 0.34 -0.55 8.40 8.95 1h50A1 ALA 69 HA 0.09 0.01 0.50 -0.75 4.34 4.19 1h50A1 ALA 69 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1h50A1 GLY 70 H 0.09 0.13 0.10 -0.55 8.43 8.20 1h50A1 GLY 70 HA2 0.05 0.14 0.14 -0.51 4.01 3.83 1h50A1 GLY 70 HA3 0.08 0.30 0.64 -0.51 4.01 4.51 1h50A1 ALA 71 H 0.19 0.38 -0.23 -0.55 8.40 8.20 1h50A1 ALA 71 HA 0.16 0.02 0.62 -0.75 4.34 4.39 1h50A1 ALA 71 HB3 0.36 0.02 0.10 -0.04 1.41 1.86 1h50A1 PRO 72 HA 0.12 0.19 0.56 -0.51 4.44 4.81 1h50A1 PRO 72 HB2 0.31 0.14 0.07 -0.04 2.28 2.76 1h50A1 PRO 72 HB3 0.01 -0.06 -0.02 -0.04 2.02 1.91 1h50A1 PRO 72 HG2 0.45 0.06 -0.00 -0.04 2.03 2.50 1h50A1 PRO 72 HG3 0.42 0.00 0.02 -0.04 2.03 2.44 1h50A1 PRO 72 HD2 0.17 0.18 0.26 -0.04 3.68 4.25 1h50A1 PRO 72 HD3 0.13 0.07 0.25 -0.04 3.65 4.06 1h50A1 GLY 73 H 0.15 0.53 0.38 -0.55 8.43 8.95 1h50A1 GLY 73 HA2 0.27 0.10 0.99 -0.51 4.01 4.86 1h50A1 GLY 73 HA3 0.10 -0.07 0.37 -0.51 4.01 3.90 1h50A1 LEU 74 H 0.19 0.50 0.08 -0.55 8.37 8.59 1h50A1 LEU 74 HA 0.21 0.10 0.58 -0.75 4.35 4.50 1h50A1 LEU 74 HB2 -0.01 0.02 -0.21 -0.04 1.64 1.40 1h50A1 LEU 74 HB3 0.02 0.05 0.05 -0.04 1.64 1.72 1h50A1 LEU 74 HG 0.02 -0.00 0.07 -0.04 1.64 1.69 1h50A1 LEU 74 HD13 0.15 0.01 -0.10 -0.04 0.93 0.94 1h50A1 LEU 74 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 1h50A1 HIS 75 H -0.39 -0.06 0.00 -0.55 8.41 7.41 1h50A1 HIS 75 HA 0.03 0.33 0.95 -0.75 4.63 5.19 1h50A1 HIS 75 HB2 0.01 -0.02 0.07 -0.04 3.26 3.29 1h50A1 HIS 75 HB3 0.01 0.29 -0.25 -0.04 3.20 3.21 1h50A1 HIS 75 HD2 0.05 0.09 -0.34 -0.04 6.97 6.73 1h50A1 HIS 75 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 1h50A1 SER 76 H -0.29 -0.04 0.07 -0.55 8.46 7.66 1h50A1 SER 76 HA 0.05 0.34 0.92 -0.75 4.49 5.04 1h50A1 SER 76 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1h50A1 SER 76 HB3 -0.03 0.02 0.04 -0.04 3.93 3.91 1h50A1 PRO 77 HA 0.02 0.16 0.44 -0.51 4.44 4.55 1h50A1 PRO 77 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 1h50A1 PRO 77 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 1h50A1 PRO 77 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 1h50A1 PRO 77 HG3 0.02 0.12 0.09 -0.04 2.03 2.21 1h50A1 PRO 77 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1h50A1 PRO 77 HD3 0.03 0.21 0.27 -0.04 3.65 4.12 1h50A1 GLU 78 H -0.00 0.13 -0.07 -0.55 8.60 8.11 1h50A1 GLU 78 HA -0.01 0.12 0.42 -0.75 4.29 4.07 1h50A1 GLU 78 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1h50A1 GLU 78 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 1h50A1 GLU 78 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1h50A1 GLU 78 HG3 -0.01 0.04 0.02 -0.04 2.34 2.36 1h50A1 GLN 79 H -0.02 -0.00 -0.35 -0.55 8.47 7.54 1h50A1 GLN 79 HA -0.05 0.09 0.53 -0.75 4.36 4.17 1h50A1 GLN 79 HB2 -0.02 -0.11 0.07 -0.04 2.15 2.05 1h50A1 GLN 79 HB3 0.16 0.32 0.02 -0.04 2.02 2.48 1h50A1 GLN 79 HG2 -0.04 0.23 0.12 -0.04 2.40 2.67 1h50A1 GLN 79 HG3 -0.08 -0.07 -0.01 -0.04 2.39 2.19 1h50A1 GLN 79 HE21 -0.34 -0.15 -0.01 -0.04 6.97 6.43 1h50A1 GLN 79 HE22 -0.07 0.73 0.15 -0.04 7.69 8.45 1h50A1 ILE 80 H 0.07 0.48 -0.12 -0.55 8.25 8.12 1h50A1 ILE 80 HA 0.23 0.06 0.37 -0.75 4.18 4.08 1h50A1 ILE 80 HB 0.05 0.04 0.13 -0.04 1.89 2.06 1h50A1 ILE 80 HG12 0.09 0.04 -0.08 -0.04 1.49 1.50 1h50A1 ILE 80 HG13 0.07 0.04 -0.11 -0.04 1.21 1.17 1h50A1 ILE 80 HG23 0.05 0.01 -0.16 -0.04 0.93 0.79 1h50A1 ILE 80 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1h50A1 ALA 81 H 0.03 0.49 -0.17 -0.55 8.40 8.21 1h50A1 ALA 81 HA 0.02 0.06 0.38 -0.75 4.34 4.05 1h50A1 ALA 81 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 1h50A1 ALA 82 H -0.01 0.44 -0.21 -0.55 8.40 8.07 1h50A1 ALA 82 HA -0.06 0.00 0.43 -0.75 4.34 3.96 1h50A1 ALA 82 HB3 -0.19 0.02 0.14 -0.04 1.41 1.34 1h50A1 TRP 83 H 0.12 0.66 0.03 -0.55 7.97 8.24 1h50A1 TRP 83 HA -0.02 -0.07 0.46 -0.75 4.62 4.23 1h50A1 TRP 83 HB2 0.04 0.13 0.18 -0.04 3.23 3.54 1h50A1 TRP 83 HB3 -0.04 0.02 0.01 -0.04 3.23 3.18 1h50A1 TRP 83 HD1 0.07 -0.02 -0.05 -0.04 7.22 7.19 1h50A1 TRP 83 HE1 0.06 0.20 -0.05 -0.04 10.20 10.37 1h50A1 TRP 83 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1h50A1 TRP 83 HZ2 0.07 -0.01 -0.08 -0.04 7.44 7.38 1h50A1 TRP 83 HZ3 -0.11 0.01 -0.05 -0.04 7.13 6.93 1h50A1 TRP 83 HH2 0.14 -0.05 -0.02 -0.04 7.19 7.22 1h50A1 LYS 84 H 0.11 0.47 -0.26 -0.55 8.42 8.18 1h50A1 LYS 84 HA -0.04 0.38 0.51 -0.75 4.32 4.41 1h50A1 LYS 84 HB2 0.02 0.13 0.16 -0.04 1.87 2.14 1h50A1 LYS 84 HB3 -0.00 -0.08 0.00 -0.04 1.79 1.67 1h50A1 LYS 84 HG2 -0.01 0.11 0.07 -0.04 1.46 1.59 1h50A1 LYS 84 HG3 0.04 0.12 0.08 -0.04 1.46 1.65 1h50A1 LYS 84 HD2 0.01 -0.10 -0.05 -0.04 1.69 1.51 1h50A1 LYS 84 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1h50A1 LYS 84 HE2 -0.01 0.28 -0.05 -0.04 2.99 3.17 1h50A1 LYS 84 HE3 0.01 -0.07 -0.22 -0.04 2.99 2.67 1h50A1 LYS 85 H 0.01 0.37 -0.31 -0.55 8.42 7.94 1h50A1 LYS 85 HA -0.01 0.05 0.52 -0.75 4.32 4.13 1h50A1 LYS 85 HB2 -0.02 0.17 0.14 -0.04 1.87 2.12 1h50A1 LYS 85 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.69 1h50A1 LYS 85 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 1h50A1 LYS 85 HG3 -0.01 0.25 0.11 -0.04 1.46 1.77 1h50A1 LYS 85 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1h50A1 LYS 85 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1h50A1 LYS 85 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1h50A1 LYS 85 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1h50A1 ILE 86 H 0.03 0.34 -0.13 -0.55 8.25 7.93 1h50A1 ILE 86 HA 0.04 0.01 0.48 -0.75 4.18 3.95 1h50A1 ILE 86 HB 0.25 0.12 0.17 -0.04 1.89 2.38 1h50A1 ILE 86 HG12 0.07 -0.10 -0.02 -0.04 1.49 1.40 1h50A1 ILE 86 HG13 -0.04 0.14 -0.03 -0.04 1.21 1.25 1h50A1 ILE 86 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.90 1h50A1 ILE 86 HD13 -0.21 -0.02 -0.12 -0.04 0.88 0.49 1h50A1 THR 87 H -0.12 0.72 -0.01 -0.55 8.28 8.33 1h50A1 THR 87 HA -0.35 -0.02 0.39 -0.75 4.39 3.66 1h50A1 THR 87 HB -0.43 0.07 -0.07 -0.04 4.32 3.86 1h50A1 THR 87 HG23 -0.99 -0.01 -0.15 -0.04 1.22 0.03 1h50A1 ALA 88 H -0.08 0.43 -0.30 -0.55 8.40 7.90 1h50A1 ALA 88 HA 0.05 0.04 0.43 -0.75 4.34 4.11 1h50A1 ALA 88 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1h50A1 GLY 89 H -0.04 0.45 -0.27 -0.55 8.43 8.03 1h50A1 GLY 89 HA2 0.00 -0.00 0.44 -0.51 4.01 3.94 1h50A1 GLY 89 HA3 -0.00 0.05 0.30 -0.51 4.01 3.85 1h50A1 VAL 90 H -0.11 0.42 -0.23 -0.55 8.24 7.77 1h50A1 VAL 90 HA -0.04 0.05 0.37 -0.75 4.13 3.75 1h50A1 VAL 90 HB -0.33 0.14 0.06 -0.04 2.12 1.95 1h50A1 VAL 90 HG13 -0.09 -0.00 -0.35 -0.04 0.97 0.49 1h50A1 VAL 90 HG23 -0.06 0.05 -0.13 -0.04 0.95 0.77 1h50A1 HIS 91 H -0.19 0.56 -0.17 -0.55 8.41 8.06 1h50A1 HIS 91 HA -0.01 0.15 0.52 -0.75 4.63 4.52 1h50A1 HIS 91 HB2 -0.02 0.05 0.16 -0.04 3.26 3.41 1h50A1 HIS 91 HB3 -0.01 -0.07 0.08 -0.04 3.20 3.15 1h50A1 HIS 91 HD2 -0.02 0.42 0.04 -0.04 6.97 7.36 1h50A1 HIS 91 HE1 -0.05 0.49 0.11 -0.04 7.75 8.26 1h50A1 ALA 92 H 0.04 0.46 -0.28 -0.55 8.40 8.08 1h50A1 ALA 92 HA 0.04 -0.01 0.44 -0.75 4.34 4.05 1h50A1 ALA 92 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1h50A1 GLU 93 H 0.03 0.30 -0.58 -0.55 8.60 7.81 1h50A1 GLU 93 HA 0.02 0.07 0.72 -0.75 4.29 4.35 1h50A1 GLU 93 HB2 0.01 0.11 0.14 -0.04 2.09 2.31 1h50A1 GLU 93 HB3 0.01 -0.07 0.14 -0.04 1.99 2.04 1h50A1 GLU 93 HG2 0.01 0.08 -0.02 -0.04 2.34 2.37 1h50A1 GLU 93 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1h50A1 ASP 94 H 0.05 0.44 -0.52 -0.55 8.40 7.82 1h50A1 ASP 94 HA 0.05 0.05 0.37 -0.75 4.63 4.35 1h50A1 ASP 94 HB2 0.02 0.15 0.13 -0.04 2.71 2.97 1h50A1 ASP 94 HB3 0.02 -0.08 0.18 -0.04 2.70 2.78 1h50A1 GLY 95 H 0.05 0.42 -0.03 -0.55 8.43 8.33 1h50A1 GLY 95 HA2 0.02 0.27 0.82 -0.51 4.01 4.60 1h50A1 GLY 95 HA3 0.01 -0.01 0.32 -0.51 4.01 3.82 1h50A1 ARG 96 H -0.03 0.31 0.15 -0.55 8.46 8.33 1h50A1 ARG 96 HA 0.12 0.15 0.81 -0.75 4.34 4.66 1h50A1 ARG 96 HB2 -0.08 0.08 0.10 -0.04 1.90 1.96 1h50A1 ARG 96 HB3 -0.03 -0.09 -0.02 -0.04 1.80 1.62 1h50A1 ARG 96 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 1h50A1 ARG 96 HG3 0.03 0.13 -0.43 -0.04 1.67 1.36 1h50A1 ARG 96 HD2 -0.05 -0.12 -0.15 -0.04 3.22 2.85 1h50A1 ARG 96 HD3 -0.01 0.11 -0.02 -0.04 3.22 3.26 1h50A1 ILE 97 H 0.07 0.22 0.17 -0.55 8.25 8.16 1h50A1 ILE 97 HA -0.06 0.28 1.04 -0.75 4.18 4.68 1h50A1 ILE 97 HB -0.11 0.05 -0.19 -0.04 1.89 1.60 1h50A1 ILE 97 HG12 0.14 -0.03 -0.37 -0.04 1.49 1.19 1h50A1 ILE 97 HG13 -0.09 0.06 -0.08 -0.04 1.21 1.07 1h50A1 ILE 97 HG23 -0.15 -0.01 -0.02 -0.04 0.93 0.70 1h50A1 ILE 97 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 1h50A1 ALA 98 H -0.06 0.82 0.36 -0.55 8.40 8.98 1h50A1 ALA 98 HA 0.02 0.24 0.89 -0.75 4.34 4.74 1h50A1 ALA 98 HB3 -0.02 -0.02 -0.23 -0.04 1.41 1.10 1h50A1 VAL 99 H -0.42 0.51 0.27 -0.55 8.24 8.06 1h50A1 VAL 99 HA -0.68 0.10 0.90 -0.75 4.13 3.70 1h50A1 VAL 99 HB -3.24 0.05 -0.01 -0.04 2.12 -1.12 1h50A1 VAL 99 HG13 -0.64 0.02 0.09 -0.04 0.97 0.40 1h50A1 VAL 99 HG23 -0.86 0.01 -0.22 -0.04 0.95 -0.17 1h50A1 GLN 100 H -0.31 0.27 -0.02 -0.55 8.47 7.87 1h50A1 GLN 100 HA -0.14 0.21 0.81 -0.75 4.36 4.48 1h50A1 GLN 100 HB2 -0.17 0.06 -0.10 -0.04 2.15 1.90 1h50A1 GLN 100 HB3 -0.26 -0.00 -0.18 -0.04 2.02 1.54 1h50A1 GLN 100 HG2 -0.13 -0.02 -0.29 -0.04 2.40 1.93 1h50A1 GLN 100 HG3 -0.16 0.02 -0.18 -0.04 2.39 2.02 1h50A1 GLN 100 HE21 -0.70 -0.03 -0.13 -0.04 6.97 6.07 1h50A1 GLN 100 HE22 -0.42 0.01 -0.18 -0.04 7.69 7.06 1h50A1 LEU 101 H -0.02 0.59 0.30 -0.55 8.37 8.70 1h50A1 LEU 101 HA 0.02 0.34 0.94 -0.75 4.35 4.89 1h50A1 LEU 101 HB2 0.17 -0.07 0.08 -0.04 1.64 1.78 1h50A1 LEU 101 HB3 0.14 -0.03 -0.01 -0.04 1.64 1.70 1h50A1 LEU 101 HG -0.12 0.04 -0.24 -0.04 1.64 1.28 1h50A1 LEU 101 HD13 0.04 0.00 -0.15 -0.04 0.93 0.79 1h50A1 LEU 101 HD23 -0.11 0.03 -0.18 -0.04 0.89 0.60 1h50A1 TRP 102 H 0.46 0.64 0.25 -0.55 7.97 8.78 1h50A1 TRP 102 HA 0.25 0.14 0.83 -0.75 4.62 5.10 1h50A1 TRP 102 HB2 -0.03 -0.01 0.04 -0.04 3.23 3.19 1h50A1 TRP 102 HB3 0.15 0.02 -0.25 -0.04 3.23 3.11 1h50A1 TRP 102 HD1 -0.01 0.09 -0.46 -0.04 7.22 6.81 1h50A1 TRP 102 HE1 0.02 0.04 -0.34 -0.04 10.20 9.87 1h50A1 TRP 102 HE3 -0.91 0.01 -0.10 -0.04 7.59 6.54 1h50A1 TRP 102 HZ2 -0.04 -0.01 -0.04 -0.04 7.44 7.31 1h50A1 TRP 102 HZ3 -1.17 0.04 -0.04 -0.04 7.13 5.91 1h50A1 TRP 102 HH2 -0.68 0.01 -0.03 -0.04 7.19 6.46 1h50A1 HIS 103 H 0.32 0.34 0.20 -0.55 8.41 8.72 1h50A1 HIS 103 HA -0.23 0.11 0.78 -0.75 4.63 4.53 1h50A1 HIS 103 HB2 -0.14 0.06 0.01 -0.04 3.26 3.15 1h50A1 HIS 103 HB3 0.09 -0.08 0.16 -0.04 3.20 3.33 1h50A1 HIS 103 HD2 -0.14 0.02 -0.04 -0.04 6.97 6.77 1h50A1 HIS 103 HE1 -0.05 0.13 -0.04 -0.04 7.75 7.75 1h50A1 THR 104 H -0.52 0.71 0.21 -0.55 8.28 8.13 1h50A1 THR 104 HA -0.17 -0.00 0.59 -0.75 4.39 4.05 1h50A1 THR 104 HB -0.11 0.23 0.08 -0.04 4.32 4.47 1h50A1 THR 104 HG23 -1.47 -0.05 0.04 -0.04 1.22 -0.30 1h50A1 GLY 105 H 0.53 0.01 -0.19 -0.55 8.43 8.23 1h50A1 GLY 105 HA2 0.11 0.12 0.32 -0.51 4.01 4.05 1h50A1 GLY 105 HA3 0.10 -0.08 0.43 -0.51 4.01 3.96 1h50A1 ARG 106 H 0.03 0.06 0.21 -0.55 8.46 8.21 1h50A1 ARG 106 HA 0.00 0.10 0.30 -0.75 4.34 3.98 1h50A1 ARG 106 HB2 -0.02 -0.02 0.15 -0.04 1.90 1.98 1h50A1 ARG 106 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1h50A1 ARG 106 HG2 -0.01 -0.05 0.11 -0.04 1.67 1.69 1h50A1 ARG 106 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.50 1h50A1 ARG 106 HD2 -0.03 0.17 0.02 -0.04 3.22 3.34 1h50A1 ARG 106 HD3 -0.04 -0.07 0.06 -0.04 3.22 3.13 1h50A1 ILE 107 H 0.06 0.44 -0.41 -0.55 8.25 7.78 1h50A1 ILE 107 HA -0.00 0.05 0.66 -0.75 4.18 4.14 1h50A1 ILE 107 HB 0.29 -0.01 0.21 -0.04 1.89 2.34 1h50A1 ILE 107 HG12 -0.01 0.04 0.06 -0.04 1.49 1.53 1h50A1 ILE 107 HG13 -0.17 0.00 0.01 -0.04 1.21 1.02 1h50A1 ILE 107 HG23 0.15 -0.02 -0.00 -0.04 0.93 1.02 1h50A1 ILE 107 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1h50A1 SER 108 H -0.03 0.49 -0.10 -0.55 8.46 8.27 1h50A1 SER 108 HA -0.12 0.19 0.65 -0.75 4.49 4.46 1h50A1 SER 108 HB2 -0.07 0.07 -0.31 -0.04 3.95 3.59 1h50A1 SER 108 HB3 -0.04 0.01 -0.15 -0.04 3.93 3.70 1h50A1 HIS 109 H 0.02 0.33 0.11 -0.55 8.41 8.33 1h50A1 HIS 109 HA -0.05 0.06 0.80 -0.75 4.63 4.69 1h50A1 HIS 109 HB2 -0.07 0.12 -0.23 -0.04 3.26 3.03 1h50A1 HIS 109 HB3 -0.05 -0.04 -0.06 -0.04 3.20 3.00 1h50A1 HIS 109 HD2 -0.04 0.38 0.05 -0.04 6.97 7.31 1h50A1 HIS 109 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 1h50A1 SER 110 H -0.51 0.16 0.09 -0.55 8.46 7.65 1h50A1 SER 110 HA -0.09 0.31 0.23 -0.75 4.49 4.19 1h50A1 SER 110 HB2 -0.10 0.34 -0.30 -0.04 3.95 3.85 1h50A1 SER 110 HB3 -0.17 -0.05 -0.12 -0.04 3.93 3.55 1h50A1 SER 111 H 0.14 0.03 -0.32 -0.55 8.46 7.76 1h50A1 SER 111 HA 0.05 0.11 0.33 -0.75 4.49 4.23 1h50A1 SER 111 HB2 0.09 0.02 0.06 -0.04 3.95 4.09 1h50A1 SER 111 HB3 0.24 -0.01 0.04 -0.04 3.93 4.16 1h50A1 ILE 112 H 0.07 0.41 -0.46 -0.55 8.25 7.72 1h50A1 ILE 112 HA 0.03 0.21 0.94 -0.75 4.18 4.60 1h50A1 ILE 112 HB 0.03 -0.05 0.03 -0.04 1.89 1.86 1h50A1 ILE 112 HG12 0.06 -0.05 -0.09 -0.04 1.49 1.37 1h50A1 ILE 112 HG13 0.01 0.17 -0.28 -0.04 1.21 1.06 1h50A1 ILE 112 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.70 1h50A1 ILE 112 HD13 0.00 -0.01 -0.40 -0.04 0.88 0.43 1h50A1 GLN 113 H -0.00 0.40 -0.18 -0.55 8.47 8.14 1h50A1 GLN 113 HA -0.03 0.18 0.66 -0.75 4.36 4.42 1h50A1 GLN 113 HB2 -0.03 0.17 0.07 -0.04 2.15 2.32 1h50A1 GLN 113 HB3 -0.03 -0.02 -0.06 -0.04 2.02 1.88 1h50A1 GLN 113 HG2 -0.03 -0.01 -0.16 -0.04 2.40 2.15 1h50A1 GLN 113 HG3 -0.04 0.01 -0.25 -0.04 2.39 2.07 1h50A1 GLN 113 HE21 -0.10 0.45 0.15 -0.04 6.97 7.43 1h50A1 GLN 113 HE22 -0.06 0.09 0.00 -0.04 7.69 7.68 1h50A1 PRO 114 HA -0.01 0.03 0.43 -0.51 4.44 4.38 1h50A1 PRO 114 HB2 -0.02 0.03 0.05 -0.04 2.28 2.29 1h50A1 PRO 114 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1h50A1 PRO 114 HG2 -0.05 -0.08 -0.02 -0.04 2.03 1.84 1h50A1 PRO 114 HG3 -0.05 0.02 -0.10 -0.04 2.03 1.86 1h50A1 PRO 114 HD2 -0.03 0.11 0.14 -0.04 3.68 3.86 1h50A1 PRO 114 HD3 -0.05 0.28 0.11 -0.04 3.65 3.95 1h50A1 GLY 115 H -0.00 0.14 0.16 -0.55 8.43 8.18 1h50A1 GLY 115 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 1h50A1 GLY 115 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1h50A1 GLY 116 H -0.01 0.48 -0.63 -0.55 8.43 7.72 1h50A1 GLY 116 HA2 -0.01 0.35 0.27 -0.51 4.01 4.11 1h50A1 GLY 116 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.81 1h50A1 GLN 117 H -0.02 0.23 -0.40 -0.55 8.47 7.73 1h50A1 GLN 117 HA -0.03 0.10 0.59 -0.75 4.36 4.27 1h50A1 GLN 117 HB2 -0.02 0.06 -0.05 -0.04 2.15 2.10 1h50A1 GLN 117 HB3 -0.02 -0.08 0.07 -0.04 2.02 1.94 1h50A1 GLN 117 HG2 -0.02 0.02 -0.19 -0.04 2.40 2.17 1h50A1 GLN 117 HG3 -0.01 -0.06 -0.05 -0.04 2.39 2.23 1h50A1 GLN 117 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.76 1h50A1 GLN 117 HE22 -0.01 0.46 -0.14 -0.04 7.69 7.96 1h50A1 ALA 118 H -0.04 0.05 0.09 -0.55 8.40 7.96 1h50A1 ALA 118 HA -0.07 0.02 0.37 -0.75 4.34 3.90 1h50A1 ALA 118 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1h50A1 PRO 119 HA -0.00 0.07 0.41 -0.51 4.44 4.41 1h50A1 PRO 119 HB2 0.01 0.24 -0.13 -0.04 2.28 2.36 1h50A1 PRO 119 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.91 1h50A1 PRO 119 HG2 -0.03 -0.01 -0.25 -0.04 2.03 1.71 1h50A1 PRO 119 HG3 -0.04 0.04 -0.21 -0.04 2.03 1.78 1h50A1 PRO 119 HD2 -0.06 0.14 -0.07 -0.04 3.68 3.66 1h50A1 PRO 119 HD3 -0.07 0.02 -0.09 -0.04 3.65 3.47 1h50A1 VAL 120 H 0.07 0.12 0.08 -0.55 8.24 7.95 1h50A1 VAL 120 HA 0.00 0.31 0.92 -0.75 4.13 4.60 1h50A1 VAL 120 HB 0.01 0.00 0.05 -0.04 2.12 2.14 1h50A1 VAL 120 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 1h50A1 VAL 120 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.79 1h50A1 SER 121 H -0.01 0.52 0.22 -0.55 8.46 8.65 1h50A1 SER 121 HA 0.03 0.01 0.44 -0.75 4.49 4.21 1h50A1 SER 121 HB2 -0.01 0.08 -0.23 -0.04 3.95 3.74 1h50A1 SER 121 HB3 -0.05 0.27 -0.13 -0.04 3.93 3.98 1h50A1 ALA 122 H -0.23 0.20 0.11 -0.55 8.40 7.94 1h50A1 ALA 122 HA -0.80 0.03 0.50 -0.75 4.34 3.31 1h50A1 ALA 122 HB3 -0.95 0.05 0.03 -0.04 1.41 0.50 1h50A1 SER 123 H -0.17 0.23 0.04 -0.55 8.46 8.01 1h50A1 SER 123 HA -0.09 0.14 0.71 -0.75 4.49 4.50 1h50A1 SER 123 HB2 -0.10 0.26 -0.02 -0.04 3.95 4.05 1h50A1 SER 123 HB3 -0.07 0.01 -0.04 -0.04 3.93 3.79 1h50A1 ALA 124 H -0.05 0.14 -0.01 -0.55 8.40 7.94 1h50A1 ALA 124 HA -0.04 0.27 0.39 -0.75 4.34 4.21 1h50A1 ALA 124 HB3 -0.03 -0.03 0.15 -0.04 1.41 1.46 1h50A1 LEU 125 H -0.05 0.44 -0.26 -0.55 8.37 7.96 1h50A1 LEU 125 HA -0.03 0.10 0.86 -0.75 4.35 4.53 1h50A1 LEU 125 HB2 -0.05 0.02 0.01 -0.04 1.64 1.58 1h50A1 LEU 125 HB3 -0.03 0.10 -0.05 -0.04 1.64 1.62 1h50A1 LEU 125 HG -0.05 -0.21 -0.45 -0.04 1.64 0.89 1h50A1 LEU 125 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.77 1h50A1 LEU 125 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 1h50A1 ASN 126 H -0.02 0.10 0.10 -0.55 8.53 8.16 1h50A1 ASN 126 HA -0.02 0.12 0.41 -0.75 4.76 4.51 1h50A1 ASN 126 HB2 -0.02 0.00 0.12 -0.04 2.88 2.95 1h50A1 ASN 126 HB3 -0.02 0.01 0.05 -0.04 2.79 2.79 1h50A1 ASN 126 HD21 -0.01 0.47 -0.04 -0.04 7.03 7.41 1h50A1 ASN 126 HD22 -0.02 -0.11 -0.01 -0.04 7.74 7.56 1h50A1 ALA 127 H -0.02 0.21 0.14 -0.55 8.40 8.19 1h50A1 ALA 127 HA -0.02 0.18 0.43 -0.75 4.34 4.17 1h50A1 ALA 127 HB3 -0.01 0.01 0.01 -0.04 1.41 1.37 1h50A1 ASN 128 H -0.01 -0.00 -0.34 -0.55 8.53 7.63 1h50A1 ASN 128 HA -0.00 -0.01 0.26 -0.75 4.76 4.26 1h50A1 ASN 128 HB2 -0.01 0.20 -0.12 -0.04 2.88 2.91 1h50A1 ASN 128 HB3 -0.00 -0.05 0.17 -0.04 2.79 2.86 1h50A1 ASN 128 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.87 1h50A1 ASN 128 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 1h50A1 THR 129 H -0.00 0.03 -0.16 -0.55 8.28 7.60 1h50A1 THR 129 HA 0.01 0.17 0.68 -0.75 4.39 4.49 1h50A1 THR 129 HB 0.01 0.15 -0.24 -0.04 4.32 4.20 1h50A1 THR 129 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1h50A1 ARG 130 H 0.01 0.22 0.18 -0.55 8.46 8.32 1h50A1 ARG 130 HA -0.02 0.21 1.03 -0.75 4.34 4.81 1h50A1 ARG 130 HB2 -0.00 -0.02 -0.05 -0.04 1.90 1.78 1h50A1 ARG 130 HB3 -0.02 0.01 -0.07 -0.04 1.80 1.68 1h50A1 ARG 130 HG2 -0.00 0.07 -0.46 -0.04 1.67 1.24 1h50A1 ARG 130 HG3 0.00 -0.05 -0.24 -0.04 1.67 1.34 1h50A1 ARG 130 HD2 0.00 0.01 -0.14 -0.04 3.22 3.05 1h50A1 ARG 130 HD3 -0.00 -0.00 -0.15 -0.04 3.22 3.02 1h50A1 THR 131 H -0.08 0.61 0.30 -0.55 8.28 8.56 1h50A1 THR 131 HA -0.21 0.17 0.80 -0.75 4.39 4.40 1h50A1 THR 131 HB -0.27 -0.02 -0.20 -0.04 4.32 3.78 1h50A1 THR 131 HG23 -0.15 -0.01 -0.29 -0.04 1.22 0.74 1h50A1 SER 132 H -0.37 0.18 0.19 -0.55 8.46 7.91 1h50A1 SER 132 HA -0.03 0.37 1.24 -0.75 4.49 5.31 1h50A1 SER 132 HB2 0.29 -0.07 0.15 -0.04 3.95 4.28 1h50A1 SER 132 HB3 0.07 0.10 0.04 -0.04 3.93 4.10 1h50A1 LEU 133 H -0.04 0.64 0.31 -0.55 8.37 8.74 1h50A1 LEU 133 HA -0.00 0.02 0.82 -0.75 4.35 4.43 1h50A1 LEU 133 HB2 -0.08 0.03 -0.08 -0.04 1.64 1.46 1h50A1 LEU 133 HB3 -0.06 -0.03 0.11 -0.04 1.64 1.62 1h50A1 LEU 133 HG -0.17 0.01 -0.30 -0.04 1.64 1.15 1h50A1 LEU 133 HD13 -0.39 -0.00 -0.13 -0.04 0.93 0.37 1h50A1 LEU 133 HD23 -0.06 0.03 -0.21 -0.04 0.89 0.61 1h50A1 ARG 134 H -0.01 0.21 0.14 -0.55 8.46 8.25 1h50A1 ARG 134 HA 0.01 0.38 0.81 -0.75 4.34 4.78 1h50A1 ARG 134 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.78 1h50A1 ARG 134 HB3 0.01 -0.04 -0.21 -0.04 1.80 1.52 1h50A1 ARG 134 HG2 0.03 0.16 -0.51 -0.04 1.67 1.32 1h50A1 ARG 134 HG3 0.03 -0.18 -0.37 -0.04 1.67 1.12 1h50A1 ARG 134 HD2 0.02 0.25 -0.17 -0.04 3.22 3.27 1h50A1 ARG 134 HD3 0.03 0.11 -0.17 -0.04 3.22 3.15 1h50A1 ASP 135 H -0.00 0.55 0.16 -0.55 8.40 8.56 1h50A1 ASP 135 HA -0.01 0.20 0.64 -0.75 4.63 4.70 1h50A1 ASP 135 HB2 -0.01 -0.10 0.20 -0.04 2.71 2.76 1h50A1 ASP 135 HB3 -0.01 0.11 0.06 -0.04 2.70 2.82 1h50A1 GLU 136 H -0.00 0.17 0.15 -0.55 8.60 8.37 1h50A1 GLU 136 HA -0.00 0.14 0.36 -0.75 4.29 4.03 1h50A1 GLU 136 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 1h50A1 GLU 136 HB3 -0.00 0.02 0.14 -0.04 1.99 2.11 1h50A1 GLU 136 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.19 1h50A1 GLU 136 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 1h50A1 ASN 137 H -0.00 -0.06 -0.49 -0.55 8.53 7.43 1h50A1 ASN 137 HA -0.00 0.28 0.87 -0.75 4.76 5.15 1h50A1 ASN 137 HB2 0.00 -0.07 0.00 -0.04 2.88 2.77 1h50A1 ASN 137 HB3 -0.00 0.06 0.12 -0.04 2.79 2.93 1h50A1 ASN 137 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 1h50A1 ASN 137 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 1h50A1 GLY 138 H 0.00 0.55 -0.22 -0.55 8.43 8.22 1h50A1 GLY 138 HA2 0.00 0.05 0.23 -0.51 4.01 3.79 1h50A1 GLY 138 HA3 -0.00 0.16 0.56 -0.51 4.01 4.21 1h50A1 ASN 139 H 0.00 -0.12 -0.20 -0.55 8.53 7.67 1h50A1 ASN 139 HA 0.01 0.18 0.71 -0.75 4.76 4.90 1h50A1 ASN 139 HB2 0.01 -0.14 0.03 -0.04 2.88 2.74 1h50A1 ASN 139 HB3 0.01 0.14 0.02 -0.04 2.79 2.92 1h50A1 ASN 139 HD21 0.00 0.06 -0.05 -0.04 7.03 7.00 1h50A1 ASN 139 HD22 0.00 -0.10 -0.04 -0.04 7.74 7.55 1h50A1 ALA 140 H 0.03 0.15 0.20 -0.55 8.40 8.23 1h50A1 ALA 140 HA 0.03 0.27 0.58 -0.75 4.34 4.47 1h50A1 ALA 140 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1h50A1 ILE 141 H 0.01 0.67 0.33 -0.55 8.25 8.70 1h50A1 ILE 141 HA 0.00 0.15 0.78 -0.75 4.18 4.35 1h50A1 ILE 141 HB -0.02 0.05 -0.01 -0.04 1.89 1.86 1h50A1 ILE 141 HG12 -0.02 0.05 -0.50 -0.04 1.49 0.99 1h50A1 ILE 141 HG13 -0.05 -0.09 -0.34 -0.04 1.21 0.69 1h50A1 ILE 141 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.66 1h50A1 ILE 141 HD13 -0.04 -0.00 -0.27 -0.04 0.88 0.53 1h50A1 ARG 142 H -0.01 0.14 0.15 -0.55 8.46 8.18 1h50A1 ARG 142 HA -0.04 0.37 0.95 -0.75 4.34 4.87 1h50A1 ARG 142 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1h50A1 ARG 142 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.73 1h50A1 ARG 142 HG2 0.00 -0.04 -0.12 -0.04 1.67 1.46 1h50A1 ARG 142 HG3 0.01 -0.00 -0.06 -0.04 1.67 1.58 1h50A1 ARG 142 HD2 -0.02 0.14 -0.22 -0.04 3.22 3.08 1h50A1 ARG 142 HD3 -0.02 0.01 -0.18 -0.04 3.22 2.99 1h50A1 VAL 143 H -0.07 0.58 0.33 -0.55 8.24 8.54 1h50A1 VAL 143 HA -0.06 0.12 0.78 -0.75 4.13 4.21 1h50A1 VAL 143 HB -0.17 -0.00 -0.28 -0.04 2.12 1.62 1h50A1 VAL 143 HG13 -0.25 0.03 -0.23 -0.04 0.97 0.49 1h50A1 VAL 143 HG23 -0.25 0.04 -0.00 -0.04 0.95 0.70 1h50A1 ASP 144 H -0.01 0.10 0.13 -0.55 8.40 8.07 1h50A1 ASP 144 HA 0.00 0.17 0.58 -0.75 4.63 4.63 1h50A1 ASP 144 HB2 0.04 -0.05 0.11 -0.04 2.71 2.76 1h50A1 ASP 144 HB3 0.02 0.10 0.07 -0.04 2.70 2.84 1h50A1 THR 145 H 0.01 0.45 0.32 -0.55 8.28 8.50 1h50A1 THR 145 HA 0.05 0.17 0.53 -0.75 4.39 4.38 1h50A1 THR 145 HB -0.01 0.28 0.19 -0.04 4.32 4.74 1h50A1 THR 145 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.98 1h50A1 THR 146 H -0.01 0.44 0.35 -0.55 8.28 8.51 1h50A1 THR 146 HA -0.06 0.06 0.63 -0.75 4.39 4.27 1h50A1 THR 146 HB -0.12 0.05 0.02 -0.04 4.32 4.24 1h50A1 THR 146 HG23 -0.12 0.08 -0.02 -0.04 1.22 1.12 1h50A1 THR 147 H -0.04 0.07 0.15 -0.55 8.28 7.91 1h50A1 THR 147 HA -0.03 0.01 0.39 -0.75 4.39 4.01 1h50A1 THR 147 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 1h50A1 THR 147 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 1h50A1 PRO 148 HA -0.03 0.27 0.44 -0.51 4.44 4.62 1h50A1 PRO 148 HB2 -0.02 -0.03 -0.40 -0.04 2.28 1.79 1h50A1 PRO 148 HB3 -0.02 0.01 -0.22 -0.04 2.02 1.75 1h50A1 PRO 148 HG2 -0.04 -0.09 -0.06 -0.04 2.03 1.80 1h50A1 PRO 148 HG3 -0.03 0.11 -0.02 -0.04 2.03 2.04 1h50A1 PRO 148 HD2 -0.03 -0.09 -0.33 -0.04 3.68 3.18 1h50A1 PRO 148 HD3 -0.03 0.18 0.11 -0.04 3.65 3.87 1h50A1 ARG 149 H -0.02 0.73 0.20 -0.55 8.46 8.81 1h50A1 ARG 149 HA -0.02 0.07 0.65 -0.75 4.34 4.29 1h50A1 ARG 149 HB2 -0.02 0.01 -0.06 -0.04 1.90 1.79 1h50A1 ARG 149 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1h50A1 ARG 149 HG2 -0.01 0.12 -0.30 -0.04 1.67 1.43 1h50A1 ARG 149 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1h50A1 ARG 149 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1h50A1 ARG 149 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1h50A1 ALA 150 H -0.02 0.10 -0.03 -0.55 8.40 7.90 1h50A1 ALA 150 HA -0.04 0.15 0.11 -0.75 4.34 3.81 1h50A1 ALA 150 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 1h50A1 LEU 151 H 0.00 0.60 0.24 -0.55 8.37 8.67 1h50A1 LEU 151 HA 0.01 -0.02 0.38 -0.75 4.35 3.97 1h50A1 LEU 151 HB2 0.13 0.04 0.08 -0.04 1.64 1.85 1h50A1 LEU 151 HB3 0.03 -0.00 -0.09 -0.04 1.64 1.53 1h50A1 LEU 151 HG 0.03 0.01 0.03 -0.04 1.64 1.67 1h50A1 LEU 151 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.83 1h50A1 LEU 151 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1h50A1 GLU 152 H 0.00 0.08 0.16 -0.55 8.60 8.30 1h50A1 GLU 152 HA 0.01 0.16 0.56 -0.75 4.29 4.27 1h50A1 GLU 152 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 1h50A1 GLU 152 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 1h50A1 GLU 152 HG2 0.00 0.07 0.06 -0.04 2.34 2.44 1h50A1 GLU 152 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1h50A1 LEU 153 H 0.03 0.20 0.17 -0.55 8.37 8.22 1h50A1 LEU 153 HA 0.03 0.10 0.35 -0.75 4.35 4.08 1h50A1 LEU 153 HB2 0.05 0.01 0.20 -0.04 1.64 1.86 1h50A1 LEU 153 HB3 0.05 0.05 0.01 -0.04 1.64 1.72 1h50A1 LEU 153 HG 0.15 -0.04 0.08 -0.04 1.64 1.79 1h50A1 LEU 153 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 1h50A1 LEU 153 HD23 0.22 0.01 0.04 -0.04 0.89 1.11 1h50A1 ASP 154 H 0.02 0.08 -0.19 -0.55 8.40 7.76 1h50A1 ASP 154 HA 0.02 0.14 0.44 -0.75 4.63 4.47 1h50A1 ASP 154 HB2 0.01 0.06 0.05 -0.04 2.71 2.78 1h50A1 ASP 154 HB3 0.02 0.04 0.08 -0.04 2.70 2.79 1h50A1 GLU 155 H -0.01 0.47 -0.55 -0.55 8.60 7.97 1h50A1 GLU 155 HA -0.01 0.14 0.69 -0.75 4.29 4.35 1h50A1 GLU 155 HB2 -0.01 0.16 0.09 -0.04 2.09 2.29 1h50A1 GLU 155 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1h50A1 GLU 155 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 1h50A1 GLU 155 HG3 -0.00 -0.07 -0.05 -0.04 2.34 2.17 1h50A1 ILE 156 H -0.07 0.40 -0.16 -0.55 8.25 7.87 1h50A1 ILE 156 HA -0.15 -0.00 0.37 -0.75 4.18 3.64 1h50A1 ILE 156 HB -0.20 0.22 0.15 -0.04 1.89 2.02 1h50A1 ILE 156 HG12 -0.89 -0.01 -0.00 -0.04 1.49 0.54 1h50A1 ILE 156 HG13 -0.42 -0.05 -0.01 -0.04 1.21 0.69 1h50A1 ILE 156 HG23 -0.40 -0.01 -0.17 -0.04 0.93 0.31 1h50A1 ILE 156 HD13 -0.08 -0.03 -0.10 -0.04 0.88 0.63 1h50A1 PRO 157 HA 0.00 0.05 0.40 -0.51 4.44 4.38 1h50A1 PRO 157 HB2 0.01 0.07 -0.02 -0.04 2.28 2.29 1h50A1 PRO 157 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1h50A1 PRO 157 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 1h50A1 PRO 157 HG3 0.03 0.03 0.02 -0.04 2.03 2.07 1h50A1 PRO 157 HD2 -0.01 0.24 -0.30 -0.04 3.68 3.56 1h50A1 PRO 157 HD3 -0.03 0.18 0.09 -0.04 3.65 3.85 1h50A1 GLY 158 H -0.01 0.29 -0.52 -0.55 8.43 7.63 1h50A1 GLY 158 HA2 0.01 0.07 0.43 -0.51 4.01 4.01 1h50A1 GLY 158 HA3 -0.00 0.08 0.27 -0.51 4.01 3.84 1h50A1 ILE 159 H -0.03 0.40 -0.11 -0.55 8.25 7.96 1h50A1 ILE 159 HA 0.02 -0.00 0.42 -0.75 4.18 3.86 1h50A1 ILE 159 HB -0.07 0.16 0.15 -0.04 1.89 2.09 1h50A1 ILE 159 HG12 -0.05 0.19 0.02 -0.04 1.49 1.61 1h50A1 ILE 159 HG13 -0.11 -0.03 -0.05 -0.04 1.21 0.98 1h50A1 ILE 159 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 1h50A1 ILE 159 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.70 1h50A1 VAL 160 H 0.02 0.49 -0.12 -0.55 8.24 8.08 1h50A1 VAL 160 HA 0.16 0.00 0.37 -0.75 4.13 3.91 1h50A1 VAL 160 HB 0.03 0.12 0.10 -0.04 2.12 2.32 1h50A1 VAL 160 HG13 0.04 0.00 -0.16 -0.04 0.97 0.80 1h50A1 VAL 160 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1h50A1 ASN 161 H 0.04 0.50 -0.21 -0.55 8.53 8.31 1h50A1 ASN 161 HA 0.05 0.05 0.44 -0.75 4.76 4.55 1h50A1 ASN 161 HB2 0.03 0.04 0.12 -0.04 2.88 3.02 1h50A1 ASN 161 HB3 0.02 0.07 0.14 -0.04 2.79 2.98 1h50A1 ASN 161 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 1h50A1 ASN 161 HD22 0.01 0.01 -0.08 -0.04 7.74 7.64 1h50A1 ASP 162 H 0.04 0.43 -0.32 -0.55 8.40 8.00 1h50A1 ASP 162 HA -0.01 0.05 0.49 -0.75 4.63 4.40 1h50A1 ASP 162 HB2 -0.07 0.13 0.16 -0.04 2.71 2.90 1h50A1 ASP 162 HB3 -0.12 -0.07 -0.07 -0.04 2.70 2.40 1h50A1 PHE 163 H 0.17 0.44 -0.15 -0.55 8.34 8.25 1h50A1 PHE 163 HA 0.04 -0.00 0.45 -0.75 4.62 4.36 1h50A1 PHE 163 HB2 0.01 0.14 0.18 -0.04 3.15 3.45 1h50A1 PHE 163 HB3 0.02 0.02 -0.04 -0.04 3.06 3.02 1h50A1 PHE 163 HD2 0.02 0.10 -0.06 -0.04 7.28 7.30 1h50A1 PHE 163 HE2 0.05 -0.00 -0.14 -0.04 7.38 7.25 1h50A1 PHE 163 HZ 0.12 -0.11 -0.06 -0.04 7.32 7.23 1h50A1 ARG 164 H 0.15 0.48 -0.15 -0.55 8.46 8.40 1h50A1 ARG 164 HA 0.10 0.02 0.31 -0.75 4.34 4.02 1h50A1 ARG 164 HB2 0.07 0.01 0.06 -0.04 1.90 2.00 1h50A1 ARG 164 HB3 0.06 0.08 0.18 -0.04 1.80 2.08 1h50A1 ARG 164 HG2 0.05 -0.03 -0.17 -0.04 1.67 1.48 1h50A1 ARG 164 HG3 0.06 0.12 -0.02 -0.04 1.67 1.79 1h50A1 ARG 164 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 1h50A1 ARG 164 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1h50A1 GLN 165 H 0.05 0.65 -0.08 -0.55 8.47 8.54 1h50A1 GLN 165 HA 0.02 0.02 0.46 -0.75 4.36 4.11 1h50A1 GLN 165 HB2 0.02 0.02 0.17 -0.04 2.15 2.31 1h50A1 GLN 165 HB3 0.02 0.08 0.20 -0.04 2.02 2.29 1h50A1 GLN 165 HG2 0.02 -0.04 0.05 -0.04 2.40 2.39 1h50A1 GLN 165 HG3 0.03 0.02 -0.07 -0.04 2.39 2.32 1h50A1 GLN 165 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 1h50A1 GLN 165 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 1h50A1 ALA 166 H 0.04 0.48 -0.19 -0.55 8.40 8.19 1h50A1 ALA 166 HA 0.03 0.14 0.52 -0.75 4.34 4.27 1h50A1 ALA 166 HB3 0.02 0.02 0.17 -0.04 1.41 1.58 1h50A1 VAL 167 H 0.08 0.50 -0.19 -0.55 8.24 8.08 1h50A1 VAL 167 HA 0.08 0.01 0.48 -0.75 4.13 3.95 1h50A1 VAL 167 HB 0.11 0.16 0.17 -0.04 2.12 2.52 1h50A1 VAL 167 HG13 0.31 0.01 -0.11 -0.04 0.97 1.14 1h50A1 VAL 167 HG23 0.14 0.01 0.01 -0.04 0.95 1.06 1h50A1 ALA 168 H 0.01 0.46 -0.13 -0.55 8.40 8.19 1h50A1 ALA 168 HA -0.17 0.06 0.39 -0.75 4.34 3.86 1h50A1 ALA 168 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 1h50A1 ASN 169 H -0.02 0.57 -0.14 -0.55 8.53 8.40 1h50A1 ASN 169 HA -0.03 -0.02 0.43 -0.75 4.76 4.39 1h50A1 ASN 169 HB2 0.02 0.19 0.20 -0.04 2.88 3.24 1h50A1 ASN 169 HB3 0.04 -0.13 -0.01 -0.04 2.79 2.65 1h50A1 ASN 169 HD21 0.05 -0.10 0.01 -0.04 7.03 6.95 1h50A1 ASN 169 HD22 0.06 0.46 0.20 -0.04 7.74 8.42 1h50A1 ALA 170 H -0.02 0.55 -0.17 -0.55 8.40 8.22 1h50A1 ALA 170 HA 0.16 -0.05 0.39 -0.75 4.34 4.09 1h50A1 ALA 170 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 1h50A1 ARG 171 H -0.31 0.59 -0.20 -0.55 8.46 7.99 1h50A1 ARG 171 HA -0.77 0.11 0.38 -0.75 4.34 3.31 1h50A1 ARG 171 HB2 -1.68 0.00 0.10 -0.04 1.90 0.28 1h50A1 ARG 171 HB3 -0.63 0.14 0.17 -0.04 1.80 1.44 1h50A1 ARG 171 HG2 -0.55 -0.03 -0.17 -0.04 1.67 0.88 1h50A1 ARG 171 HG3 -1.45 0.01 0.02 -0.04 1.67 0.22 1h50A1 ARG 171 HD2 -1.54 -0.01 0.01 -0.04 3.22 1.64 1h50A1 ARG 171 HD3 -0.55 -0.02 0.01 -0.04 3.22 2.61 1h50A1 GLU 172 H -0.18 0.41 -0.15 -0.55 8.60 8.13 1h50A1 GLU 172 HA -0.11 0.04 0.44 -0.75 4.29 3.90 1h50A1 GLU 172 HB2 -0.09 -0.02 0.11 -0.04 2.09 2.05 1h50A1 GLU 172 HB3 -0.05 0.06 0.13 -0.04 1.99 2.09 1h50A1 GLU 172 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.07 1h50A1 GLU 172 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.32 1h50A1 ALA 173 H -0.01 0.54 -0.23 -0.55 8.40 8.15 1h50A1 ALA 173 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1h50A1 ALA 173 HB3 0.11 -0.04 0.07 -0.04 1.41 1.51 1h50A1 GLY 174 H -0.04 0.39 -0.70 -0.55 8.43 7.53 1h50A1 GLY 174 HA2 0.02 0.05 0.25 -0.51 4.01 3.83 1h50A1 GLY 174 HA3 -0.04 0.03 0.56 -0.51 4.01 4.05 1h50A1 PHE 175 H 0.08 0.31 -0.11 -0.55 8.34 8.07 1h50A1 PHE 175 HA 0.03 0.03 0.51 -0.75 4.62 4.44 1h50A1 PHE 175 HB2 0.06 0.04 -0.01 -0.04 3.15 3.20 1h50A1 PHE 175 HB3 0.03 0.06 0.12 -0.04 3.06 3.22 1h50A1 PHE 175 HD2 -0.17 0.10 -0.15 -0.04 7.28 7.01 1h50A1 PHE 175 HE2 -0.58 -0.03 -0.14 -0.04 7.38 6.59 1h50A1 PHE 175 HZ -1.77 -0.06 -0.07 -0.04 7.32 5.38 1h50A1 ASP 176 H 0.24 0.48 0.39 -0.55 8.40 8.96 1h50A1 ASP 176 HA 0.20 0.15 0.61 -0.75 4.63 4.83 1h50A1 ASP 176 HB2 0.08 -0.06 0.05 -0.04 2.71 2.74 1h50A1 ASP 176 HB3 0.04 -0.01 0.02 -0.04 2.70 2.71 1h50A1 LEU 177 H 0.13 0.21 0.17 -0.55 8.37 8.33 1h50A1 LEU 177 HA -0.24 0.27 0.70 -0.75 4.35 4.32 1h50A1 LEU 177 HB2 0.01 -0.14 -0.18 -0.04 1.64 1.28 1h50A1 LEU 177 HB3 -0.08 0.02 -0.02 -0.04 1.64 1.51 1h50A1 LEU 177 HG -0.04 -0.07 -0.58 -0.04 1.64 0.91 1h50A1 LEU 177 HD13 0.07 -0.01 -0.23 -0.04 0.93 0.73 1h50A1 LEU 177 HD23 -0.17 0.04 0.08 -0.04 0.89 0.80 1h50A1 VAL 178 H -0.14 0.64 0.37 -0.55 8.24 8.56 1h50A1 VAL 178 HA -0.12 0.13 0.97 -0.75 4.13 4.36 1h50A1 VAL 178 HB 0.01 0.02 0.12 -0.04 2.12 2.22 1h50A1 VAL 178 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1h50A1 VAL 178 HG23 0.20 0.01 -0.13 -0.04 0.95 0.98 1h50A1 GLU 179 H -0.12 0.74 0.22 -0.55 8.60 8.90 1h50A1 GLU 179 HA -0.17 0.25 0.82 -0.75 4.29 4.43 1h50A1 GLU 179 HB2 0.10 0.04 -0.27 -0.04 2.09 1.91 1h50A1 GLU 179 HB3 -0.05 -0.04 -0.11 -0.04 1.99 1.75 1h50A1 GLU 179 HG2 -0.05 -0.03 -0.54 -0.04 2.34 1.68 1h50A1 GLU 179 HG3 0.03 -0.04 -0.41 -0.04 2.34 1.88 1h50A1 LEU 180 H -0.10 0.66 0.26 -0.55 8.37 8.65 1h50A1 LEU 180 HA 0.08 0.11 0.66 -0.75 4.35 4.45 1h50A1 LEU 180 HB2 -0.08 -0.05 0.23 -0.04 1.64 1.70 1h50A1 LEU 180 HB3 -0.10 -0.03 0.00 -0.04 1.64 1.46 1h50A1 LEU 180 HG -0.07 0.12 0.06 -0.04 1.64 1.71 1h50A1 LEU 180 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 1h50A1 LEU 180 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.76 1h50A1 HIS 181 H 0.26 0.69 0.34 -0.55 8.41 9.16 1h50A1 HIS 181 HA -0.01 0.07 0.62 -0.75 4.63 4.55 1h50A1 HIS 181 HB2 0.07 0.10 -0.05 -0.04 3.26 3.34 1h50A1 HIS 181 HB3 0.31 -0.11 0.27 -0.04 3.20 3.63 1h50A1 HIS 181 HD2 -0.20 -0.02 -0.12 -0.04 6.97 6.59 1h50A1 HIS 181 HE1 -0.12 -0.11 -0.44 -0.04 7.75 7.04 1h50A1 SER 182 H 0.07 0.63 0.27 -0.55 8.46 8.90 1h50A1 SER 182 HA 0.10 -0.01 0.79 -0.75 4.49 4.62 1h50A1 SER 182 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.78 1h50A1 SER 182 HB3 -0.04 0.18 0.07 -0.04 3.93 4.10 1h50A1 ALA 183 H 0.39 0.12 -0.37 -0.55 8.40 7.99 1h50A1 ALA 183 HA -0.46 0.17 0.83 -0.75 4.34 4.12 1h50A1 ALA 183 HB3 -0.37 -0.01 -0.29 -0.04 1.41 0.69 1h50A1 HIS 184 H -0.20 0.20 0.05 -0.55 8.41 7.91 1h50A1 HIS 184 HA 0.07 0.05 0.25 -0.75 4.63 4.24 1h50A1 HIS 184 HB2 0.50 0.09 -0.23 -0.04 3.26 3.58 1h50A1 HIS 184 HB3 0.27 0.02 0.13 -0.04 3.20 3.58 1h50A1 HIS 184 HD2 -0.40 0.03 -0.01 -0.04 6.97 6.56 1h50A1 HIS 184 HE1 0.06 0.05 -0.08 -0.04 7.75 7.74 1h50A1 GLY 185 H 0.82 0.03 -0.41 -0.55 8.43 8.32 1h50A1 GLY 185 HA2 -0.06 -0.00 0.16 -0.51 4.01 3.60 1h50A1 GLY 185 HA3 -0.07 0.17 0.34 -0.51 4.01 3.94 1h50A1 TYR 186 H 0.05 0.29 -0.24 -0.55 8.29 7.84 1h50A1 TYR 186 HA 0.06 0.31 0.66 -0.75 4.56 4.84 1h50A1 TYR 186 HB2 -0.08 0.02 0.08 -0.04 3.06 3.04 1h50A1 TYR 186 HB3 0.01 0.07 0.25 -0.04 2.98 3.27 1h50A1 TYR 186 HD2 -0.19 0.08 0.04 -0.04 7.15 7.04 1h50A1 TYR 186 HE2 0.42 -0.01 -0.01 -0.04 6.85 7.21 1h50A1 LEU 187 H 0.24 0.55 0.09 -0.55 8.37 8.70 1h50A1 LEU 187 HA 0.16 0.03 0.21 -0.75 4.35 3.99 1h50A1 LEU 187 HB2 0.09 -0.04 -0.07 -0.04 1.64 1.57 1h50A1 LEU 187 HB3 0.17 -0.03 0.12 -0.04 1.64 1.87 1h50A1 LEU 187 HG 0.10 0.01 -0.30 -0.04 1.64 1.40 1h50A1 LEU 187 HD13 0.09 0.00 -0.06 -0.04 0.93 0.93 1h50A1 LEU 187 HD23 -0.45 -0.00 -0.09 -0.04 0.89 0.31 1h50A1 LEU 188 H 0.20 0.20 -0.03 -0.55 8.37 8.20 1h50A1 LEU 188 HA 0.08 0.05 0.41 -0.75 4.35 4.13 1h50A1 LEU 188 HB2 0.11 0.07 0.15 -0.04 1.64 1.92 1h50A1 LEU 188 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 1h50A1 LEU 188 HG 0.13 -0.06 0.05 -0.04 1.64 1.72 1h50A1 LEU 188 HD13 -0.23 0.05 -0.15 -0.04 0.93 0.55 1h50A1 LEU 188 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 1h50A1 HIS 189 H 0.24 0.15 -0.36 -0.55 8.41 7.89 1h50A1 HIS 189 HA 0.07 0.10 0.39 -0.75 4.63 4.44 1h50A1 HIS 189 HB2 0.05 -0.01 -0.34 -0.04 3.26 2.92 1h50A1 HIS 189 HB3 0.04 0.07 -0.19 -0.04 3.20 3.07 1h50A1 HIS 189 HD2 0.05 -0.00 0.01 -0.04 6.97 6.98 1h50A1 HIS 189 HE1 0.01 0.10 -0.05 -0.04 7.75 7.76 1h50A1 GLN 190 H 0.17 0.54 -0.32 -0.55 8.47 8.31 1h50A1 GLN 190 HA -0.05 0.01 0.36 -0.75 4.36 3.92 1h50A1 GLN 190 HB2 0.14 0.14 0.10 -0.04 2.15 2.49 1h50A1 GLN 190 HB3 -0.03 -0.14 0.01 -0.04 2.02 1.82 1h50A1 GLN 190 HG2 -0.03 0.00 0.01 -0.04 2.40 2.35 1h50A1 GLN 190 HG3 0.01 0.15 -0.25 -0.04 2.39 2.27 1h50A1 GLN 190 HE21 0.08 0.12 0.17 -0.04 6.97 7.30 1h50A1 GLN 190 HE22 0.02 0.76 0.23 -0.04 7.69 8.67 1h50A1 PHE 191 H 0.37 0.31 -0.30 -0.55 8.34 8.17 1h50A1 PHE 191 HA 0.03 0.02 0.59 -0.75 4.62 4.51 1h50A1 PHE 191 HB2 0.05 0.05 0.19 -0.04 3.15 3.40 1h50A1 PHE 191 HB3 0.08 0.14 0.08 -0.04 3.06 3.31 1h50A1 PHE 191 HD2 0.06 0.21 0.06 -0.04 7.28 7.57 1h50A1 PHE 191 HE2 -0.07 -0.06 -0.10 -0.04 7.38 7.10 1h50A1 PHE 191 HZ -0.11 -0.00 -0.08 -0.04 7.32 7.09 1h50A1 LEU 192 H 0.23 0.24 -0.09 -0.55 8.37 8.20 1h50A1 LEU 192 HA 0.15 0.08 0.29 -0.75 4.35 4.12 1h50A1 LEU 192 HB2 0.29 -0.01 0.18 -0.04 1.64 2.06 1h50A1 LEU 192 HB3 0.19 -0.09 -0.04 -0.04 1.64 1.66 1h50A1 LEU 192 HG 0.14 0.08 0.07 -0.04 1.64 1.89 1h50A1 LEU 192 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.90 1h50A1 LEU 192 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 1h50A1 SER 193 H 0.04 0.48 -0.25 -0.55 8.46 8.19 1h50A1 SER 193 HA 0.04 0.07 0.69 -0.75 4.49 4.53 1h50A1 SER 193 HB2 -0.16 -0.01 -0.09 -0.04 3.95 3.65 1h50A1 SER 193 HB3 -0.13 0.07 0.07 -0.04 3.93 3.91 1h50A1 PRO 194 HA -0.01 0.25 0.61 -0.51 4.44 4.77 1h50A1 PRO 194 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 1h50A1 PRO 194 HB3 0.00 0.07 0.19 -0.04 2.02 2.24 1h50A1 PRO 194 HG2 0.00 0.06 0.19 -0.04 2.03 2.24 1h50A1 PRO 194 HG3 0.01 -0.08 0.22 -0.04 2.03 2.13 1h50A1 PRO 194 HD2 0.02 -0.03 0.46 -0.04 3.68 4.09 1h50A1 PRO 194 HD3 0.03 0.27 0.33 -0.04 3.65 4.24 1h50A1 SER 195 H -0.02 0.14 -0.12 -0.55 8.46 7.91 1h50A1 SER 195 HA -0.02 0.13 0.51 -0.75 4.49 4.35 1h50A1 SER 195 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 1h50A1 SER 195 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 1h50A1 SER 196 H -0.06 0.11 -0.24 -0.55 8.46 7.73 1h50A1 SER 196 HA -0.06 0.18 0.76 -0.75 4.49 4.62 1h50A1 SER 196 HB2 -0.08 -0.08 0.13 -0.04 3.95 3.89 1h50A1 SER 196 HB3 -0.07 -0.01 0.02 -0.04 3.93 3.82 1h50A1 ASN 197 H -0.06 0.21 -0.25 -0.55 8.53 7.88 1h50A1 ASN 197 HA -0.17 -0.04 0.89 -0.75 4.76 4.69 1h50A1 ASN 197 HB2 -0.13 0.25 0.16 -0.04 2.88 3.12 1h50A1 ASN 197 HB3 -0.05 0.07 0.19 -0.04 2.79 2.96 1h50A1 ASN 197 HD21 0.05 0.51 0.30 -0.04 7.03 7.85 1h50A1 ASN 197 HD22 0.02 0.43 0.30 -0.04 7.74 8.45 1h50A1 GLN 198 H -0.09 0.11 -0.04 -0.55 8.47 7.90 1h50A1 GLN 198 HA -0.04 0.27 0.86 -0.75 4.36 4.71 1h50A1 GLN 198 HB2 -0.05 -0.07 -0.01 -0.04 2.15 1.98 1h50A1 GLN 198 HB3 -0.03 -0.02 0.14 -0.04 2.02 2.06 1h50A1 GLN 198 HG2 -0.03 0.08 -0.09 -0.04 2.40 2.32 1h50A1 GLN 198 HG3 -0.05 0.02 -0.43 -0.04 2.39 1.89 1h50A1 GLN 198 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.82 1h50A1 GLN 198 HE22 -0.03 0.12 -0.06 -0.04 7.69 7.68 1h50A1 ARG 199 H -0.07 0.08 -0.18 -0.55 8.46 7.74 1h50A1 ARG 199 HA -0.02 0.06 0.42 -0.75 4.34 4.05 1h50A1 ARG 199 HB2 0.02 0.03 -0.19 -0.04 1.90 1.72 1h50A1 ARG 199 HB3 0.04 -0.20 -0.00 -0.04 1.80 1.59 1h50A1 ARG 199 HG2 -0.07 0.12 0.05 -0.04 1.67 1.73 1h50A1 ARG 199 HG3 -0.16 -0.09 -0.04 -0.04 1.67 1.35 1h50A1 ARG 199 HD2 -0.32 0.03 0.06 -0.04 3.22 2.95 1h50A1 ARG 199 HD3 0.05 0.11 -0.21 -0.04 3.22 3.12 1h50A1 THR 200 H 0.01 0.07 0.16 -0.55 8.28 7.97 1h50A1 THR 200 HA 0.00 0.29 0.88 -0.75 4.39 4.82 1h50A1 THR 200 HB 0.00 -0.00 0.17 -0.04 4.32 4.45 1h50A1 THR 200 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.13 1h50A1 ASP 201 H 0.05 -0.06 -0.06 -0.55 8.40 7.78 1h50A1 ASP 201 HA 0.03 0.25 0.77 -0.75 4.63 4.93 1h50A1 ASP 201 HB2 0.10 -0.08 0.22 -0.04 2.71 2.91 1h50A1 ASP 201 HB3 0.07 0.05 0.10 -0.04 2.70 2.88 1h50A1 GLN 202 H 0.03 0.13 0.12 -0.55 8.47 8.20 1h50A1 GLN 202 HA -0.07 0.22 0.48 -0.75 4.36 4.24 1h50A1 GLN 202 HB2 -0.18 0.04 0.16 -0.04 2.15 2.13 1h50A1 GLN 202 HB3 -0.08 0.00 0.11 -0.04 2.02 2.01 1h50A1 GLN 202 HG2 -0.73 0.02 -0.20 -0.04 2.40 1.46 1h50A1 GLN 202 HG3 -0.29 0.04 -0.01 -0.04 2.39 2.10 1h50A1 GLN 202 HE21 0.09 -0.01 0.01 -0.04 6.97 7.02 1h50A1 GLN 202 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 1h50A1 TYR 203 H 0.16 -0.06 -0.61 -0.55 8.29 7.23 1h50A1 TYR 203 HA 0.11 0.41 0.87 -0.75 4.56 5.20 1h50A1 TYR 203 HB2 0.19 -0.08 -0.02 -0.04 3.06 3.10 1h50A1 TYR 203 HB3 0.41 0.03 0.13 -0.04 2.98 3.51 1h50A1 TYR 203 HD2 0.07 -0.07 -0.02 -0.04 7.15 7.09 1h50A1 TYR 203 HE2 0.00 -0.00 -0.13 -0.04 6.85 6.68 1h50A1 GLY 204 H 0.06 0.39 -0.27 -0.55 8.43 8.06 1h50A1 GLY 204 HA2 0.05 0.24 0.57 -0.51 4.01 4.36 1h50A1 GLY 204 HA3 0.03 -0.02 0.11 -0.51 4.01 3.62 1h50A1 GLY 205 H 0.00 0.24 0.04 -0.55 8.43 8.17 1h50A1 GLY 205 HA2 -0.01 0.04 0.33 -0.51 4.01 3.87 1h50A1 GLY 205 HA3 -0.01 0.12 0.86 -0.51 4.01 4.47 1h50A1 SER 206 H -0.02 0.18 0.09 -0.55 8.46 8.16 1h50A1 SER 206 HA -0.04 0.11 0.42 -0.75 4.49 4.22 1h50A1 SER 206 HB2 -0.08 -0.04 0.14 -0.04 3.95 3.93 1h50A1 SER 206 HB3 -0.05 0.11 0.13 -0.04 3.93 4.09 1h50A1 VAL 207 H -0.10 0.16 0.17 -0.55 8.24 7.92 1h50A1 VAL 207 HA -0.01 0.20 0.41 -0.75 4.13 3.97 1h50A1 VAL 207 HB -0.07 0.01 0.14 -0.04 2.12 2.17 1h50A1 VAL 207 HG13 -0.44 0.01 -0.01 -0.04 0.97 0.50 1h50A1 VAL 207 HG23 0.05 0.02 0.03 -0.04 0.95 1.02 1h50A1 GLU 208 H -0.22 0.04 -0.19 -0.55 8.60 7.68 1h50A1 GLU 208 HA -0.09 0.11 0.29 -0.75 4.29 3.85 1h50A1 GLU 208 HB2 -0.10 -0.07 0.01 -0.04 2.09 1.89 1h50A1 GLU 208 HB3 -0.03 0.08 -0.06 -0.04 1.99 1.94 1h50A1 GLU 208 HG2 -0.08 0.06 -0.01 -0.04 2.34 2.27 1h50A1 GLU 208 HG3 -0.33 0.06 -0.01 -0.04 2.34 2.01 1h50A1 ASN 209 H -0.04 0.00 -0.48 -0.55 8.53 7.46 1h50A1 ASN 209 HA -0.06 0.16 0.44 -0.75 4.76 4.54 1h50A1 ASN 209 HB2 -0.01 0.03 -0.33 -0.04 2.88 2.53 1h50A1 ASN 209 HB3 -0.01 -0.11 -0.56 -0.04 2.79 2.08 1h50A1 ASN 209 HD21 -0.04 -0.08 -0.00 -0.04 7.03 6.87 1h50A1 ASN 209 HD22 -0.02 0.55 0.08 -0.04 7.74 8.32 1h50A1 ARG 210 H 0.03 0.50 -0.30 -0.55 8.46 8.14 1h50A1 ARG 210 HA 0.17 0.21 0.28 -0.75 4.34 4.25 1h50A1 ARG 210 HB2 0.06 -0.09 0.08 -0.04 1.90 1.91 1h50A1 ARG 210 HB3 0.11 0.08 0.07 -0.04 1.80 2.01 1h50A1 ARG 210 HG2 0.06 0.08 -0.04 -0.04 1.67 1.72 1h50A1 ARG 210 HG3 0.03 -0.03 -0.27 -0.04 1.67 1.36 1h50A1 ARG 210 HD2 0.05 0.30 -0.13 -0.04 3.22 3.39 1h50A1 ARG 210 HD3 0.02 -0.07 -0.14 -0.04 3.22 2.98 1h50A1 ALA 211 H 0.12 0.51 -0.35 -0.55 8.40 8.13 1h50A1 ALA 211 HA 0.12 0.06 0.62 -0.75 4.34 4.39 1h50A1 ALA 211 HB3 0.22 0.00 0.04 -0.04 1.41 1.63 1h50A1 ARG 212 H 0.10 0.37 -0.54 -0.55 8.46 7.83 1h50A1 ARG 212 HA 0.05 0.03 0.31 -0.75 4.34 3.98 1h50A1 ARG 212 HB2 -0.08 0.15 0.23 -0.04 1.90 2.17 1h50A1 ARG 212 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 1h50A1 ARG 212 HG2 -0.00 -0.10 -0.18 -0.04 1.67 1.35 1h50A1 ARG 212 HG3 -0.07 -0.02 0.02 -0.04 1.67 1.55 1h50A1 ARG 212 HD2 -1.40 -0.06 -0.11 -0.04 3.22 1.60 1h50A1 ARG 212 HD3 -0.37 -0.09 -0.05 -0.04 3.22 2.67 1h50A1 LEU 213 H 0.21 0.29 -0.18 -0.55 8.37 8.15 1h50A1 LEU 213 HA 0.08 0.03 0.35 -0.75 4.35 4.05 1h50A1 LEU 213 HB2 -0.33 0.03 0.07 -0.04 1.64 1.37 1h50A1 LEU 213 HB3 -0.21 0.07 0.08 -0.04 1.64 1.54 1h50A1 LEU 213 HG -0.27 -0.01 -0.33 -0.04 1.64 0.98 1h50A1 LEU 213 HD13 -0.27 -0.02 -0.03 -0.04 0.93 0.57 1h50A1 LEU 213 HD23 -1.07 0.00 -0.08 -0.04 0.89 -0.30 1h50A1 VAL 214 H -0.01 0.23 -0.16 -0.55 8.24 7.75 1h50A1 VAL 214 HA -0.16 -0.02 0.36 -0.75 4.13 3.57 1h50A1 VAL 214 HB -0.02 -0.00 0.10 -0.04 2.12 2.15 1h50A1 VAL 214 HG13 0.01 0.05 0.00 -0.04 0.97 1.00 1h50A1 VAL 214 HG23 -0.09 -0.01 -0.04 -0.04 0.95 0.77 1h50A1 LEU 215 H 0.00 0.57 -0.24 -0.55 8.37 8.16 1h50A1 LEU 215 HA -0.03 0.03 0.45 -0.75 4.35 4.04 1h50A1 LEU 215 HB2 0.02 0.12 0.08 -0.04 1.64 1.81 1h50A1 LEU 215 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1h50A1 LEU 215 HG 0.01 0.07 0.01 -0.04 1.64 1.69 1h50A1 LEU 215 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 1h50A1 LEU 215 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.71 1h50A1 GLU 216 H 0.01 0.55 -0.11 -0.55 8.60 8.51 1h50A1 GLU 216 HA 0.01 0.04 0.46 -0.75 4.29 4.04 1h50A1 GLU 216 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 1h50A1 GLU 216 HB3 0.03 -0.08 0.02 -0.04 1.99 1.92 1h50A1 GLU 216 HG2 0.05 -0.03 0.01 -0.04 2.34 2.32 1h50A1 GLU 216 HG3 0.08 0.40 0.06 -0.04 2.34 2.83 1h50A1 VAL 217 H -0.09 0.51 -0.18 -0.55 8.24 7.93 1h50A1 VAL 217 HA -0.06 0.01 0.45 -0.75 4.13 3.77 1h50A1 VAL 217 HB -0.28 0.17 0.17 -0.04 2.12 2.14 1h50A1 VAL 217 HG13 -0.57 -0.02 -0.13 -0.04 0.97 0.21 1h50A1 VAL 217 HG23 -0.29 0.03 -0.02 -0.04 0.95 0.62 1h50A1 VAL 218 H -0.09 0.60 -0.06 -0.55 8.24 8.14 1h50A1 VAL 218 HA -0.07 -0.01 0.35 -0.75 4.13 3.65 1h50A1 VAL 218 HB -0.04 0.10 0.15 -0.04 2.12 2.29 1h50A1 VAL 218 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.78 1h50A1 VAL 218 HG23 -0.08 0.06 0.02 -0.04 0.95 0.91 1h50A1 ASP 219 H -0.02 0.58 -0.19 -0.55 8.40 8.22 1h50A1 ASP 219 HA -0.00 0.05 0.42 -0.75 4.63 4.34 1h50A1 ASP 219 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1h50A1 ASP 219 HB3 0.01 -0.04 -0.01 -0.04 2.70 2.61 1h50A1 ALA 220 H 0.00 0.55 -0.19 -0.55 8.40 8.21 1h50A1 ALA 220 HA 0.03 0.01 0.41 -0.75 4.34 4.03 1h50A1 ALA 220 HB3 0.04 0.00 0.11 -0.04 1.41 1.51 1h50A1 VAL 221 H 0.02 0.63 -0.13 -0.55 8.24 8.21 1h50A1 VAL 221 HA 0.09 0.05 0.54 -0.75 4.13 4.06 1h50A1 VAL 221 HB 0.09 -0.03 0.01 -0.04 2.12 2.15 1h50A1 VAL 221 HG13 0.09 0.03 -0.11 -0.04 0.97 0.93 1h50A1 VAL 221 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.95 1h50A1 CYS 222 H 0.02 0.54 -0.17 -0.55 8.50 8.33 1h50A1 CYS 222 HA 0.02 -0.03 0.21 -0.75 4.58 4.02 1h50A1 CYS 222 HB2 0.00 0.10 0.13 -0.04 2.97 3.16 1h50A1 CYS 222 HB3 -0.00 -0.05 -0.02 -0.04 2.97 2.85 1h50A1 ASN 223 H 0.04 0.41 -0.30 -0.55 8.53 8.13 1h50A1 ASN 223 HA 0.04 0.05 0.40 -0.75 4.76 4.50 1h50A1 ASN 223 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 1h50A1 ASN 223 HB3 0.04 0.09 0.12 -0.04 2.79 2.99 1h50A1 ASN 223 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.95 1h50A1 ASN 223 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1h50A1 GLU 224 H 0.08 0.25 -0.26 -0.55 8.60 8.12 1h50A1 GLU 224 HA 0.06 -0.01 0.42 -0.75 4.29 4.01 1h50A1 GLU 224 HB2 0.07 0.02 0.15 -0.04 2.09 2.28 1h50A1 GLU 224 HB3 0.12 0.01 0.15 -0.04 1.99 2.23 1h50A1 GLU 224 HG2 0.04 0.10 0.04 -0.04 2.34 2.48 1h50A1 GLU 224 HG3 0.03 0.01 -0.20 -0.04 2.34 2.14 1h50A1 TRP 225 H 0.24 0.41 -0.26 -0.55 7.97 7.81 1h50A1 TRP 225 HA 0.00 0.17 0.86 -0.75 4.62 4.89 1h50A1 TRP 225 HB2 0.00 -0.05 -0.05 -0.04 3.23 3.09 1h50A1 TRP 225 HB3 -0.01 -0.16 0.20 -0.04 3.23 3.22 1h50A1 TRP 225 HD1 -0.00 0.02 -0.17 -0.04 7.22 7.03 1h50A1 TRP 225 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 1h50A1 TRP 225 HE3 -0.01 -0.07 -0.07 -0.04 7.59 7.40 1h50A1 TRP 225 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.44 1h50A1 TRP 225 HZ3 0.01 -0.09 -0.28 -0.04 7.13 6.73 1h50A1 TRP 225 HH2 0.05 0.42 -0.19 -0.04 7.19 7.43 1h50A1 SER 226 H 0.04 0.20 0.15 -0.55 8.46 8.30 1h50A1 SER 226 HA 0.02 0.24 0.63 -0.75 4.49 4.62 1h50A1 SER 226 HB2 0.04 0.19 -0.19 -0.04 3.95 3.95 1h50A1 SER 226 HB3 -0.32 -0.06 -0.04 -0.04 3.93 3.47 1h50A1 ALA 227 H -0.05 0.26 0.18 -0.55 8.40 8.25 1h50A1 ALA 227 HA -0.08 0.00 0.45 -0.75 4.34 3.97 1h50A1 ALA 227 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 1h50A1 ASP 228 H -0.13 0.10 -0.22 -0.55 8.40 7.60 1h50A1 ASP 228 HA -0.11 0.15 0.59 -0.75 4.63 4.50 1h50A1 ASP 228 HB2 -0.10 -0.09 0.11 -0.04 2.71 2.59 1h50A1 ASP 228 HB3 -0.09 0.09 0.06 -0.04 2.70 2.72 1h50A1 ARG 229 H -0.31 0.44 -0.55 -0.55 8.46 7.48 1h50A1 ARG 229 HA -0.46 0.22 0.94 -0.75 4.34 4.28 1h50A1 ARG 229 HB2 -0.98 0.10 0.12 -0.04 1.90 1.10 1h50A1 ARG 229 HB3 -1.69 -0.03 0.14 -0.04 1.80 0.18 1h50A1 ARG 229 HG2 -0.71 -0.14 -0.23 -0.04 1.67 0.54 1h50A1 ARG 229 HG3 -2.28 -0.02 -0.03 -0.04 1.67 -0.70 1h50A1 ARG 229 HD2 -1.34 0.09 0.05 -0.04 3.22 1.97 1h50A1 ARG 229 HD3 -0.56 0.06 0.14 -0.04 3.22 2.82 1h50A1 ILE 230 H -0.22 0.35 0.08 -0.55 8.25 7.91 1h50A1 ILE 230 HA -0.20 0.19 1.11 -0.75 4.18 4.52 1h50A1 ILE 230 HB -0.11 0.03 0.23 -0.04 1.89 2.00 1h50A1 ILE 230 HG12 -0.13 0.15 0.02 -0.04 1.49 1.48 1h50A1 ILE 230 HG13 -0.05 -0.03 -0.18 -0.04 1.21 0.91 1h50A1 ILE 230 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.66 1h50A1 ILE 230 HD13 -0.02 0.02 -0.25 -0.04 0.88 0.59 1h50A1 GLY 231 H -0.33 0.72 0.48 -0.55 8.43 8.75 1h50A1 GLY 231 HA2 -0.71 0.21 0.98 -0.51 4.01 3.98 1h50A1 GLY 231 HA3 -1.62 -0.01 0.29 -0.51 4.01 2.17 1h50A1 ILE 232 H -0.29 0.45 0.22 -0.55 8.25 8.08 1h50A1 ILE 232 HA -0.12 0.04 0.88 -0.75 4.18 4.23 1h50A1 ILE 232 HB -0.12 0.05 -0.11 -0.04 1.89 1.66 1h50A1 ILE 232 HG12 -0.08 -0.00 -0.28 -0.04 1.49 1.09 1h50A1 ILE 232 HG13 -0.08 0.02 0.11 -0.04 1.21 1.22 1h50A1 ILE 232 HG23 -0.14 0.03 0.01 -0.04 0.93 0.80 1h50A1 ILE 232 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1h50A1 ARG 233 H -0.06 0.69 0.29 -0.55 8.46 8.82 1h50A1 ARG 233 HA -0.06 0.39 1.14 -0.75 4.34 5.06 1h50A1 ARG 233 HB2 -0.18 0.00 -0.10 -0.04 1.90 1.59 1h50A1 ARG 233 HB3 -0.26 -0.15 0.05 -0.04 1.80 1.40 1h50A1 ARG 233 HG2 -0.39 -0.03 -0.24 -0.04 1.67 0.96 1h50A1 ARG 233 HG3 -0.59 0.09 -0.13 -0.04 1.67 1.01 1h50A1 ARG 233 HD2 -0.51 0.02 -0.15 -0.04 3.22 2.54 1h50A1 ARG 233 HD3 -0.56 -0.08 -0.16 -0.04 3.22 2.38 1h50A1 VAL 234 H -0.11 0.73 0.35 -0.55 8.24 8.66 1h50A1 VAL 234 HA -0.18 0.20 0.61 -0.75 4.13 4.01 1h50A1 VAL 234 HB -0.09 -0.03 0.02 -0.04 2.12 1.98 1h50A1 VAL 234 HG13 -0.08 0.02 -0.24 -0.04 0.97 0.63 1h50A1 VAL 234 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.82 1h50A1 SER 235 H -0.37 0.22 -0.01 -0.55 8.46 7.75 1h50A1 SER 235 HA -0.10 0.41 0.71 -0.75 4.49 4.76 1h50A1 SER 235 HB2 -1.35 0.14 0.07 -0.04 3.95 2.77 1h50A1 SER 235 HB3 -0.43 -0.01 -0.02 -0.04 3.93 3.43 1h50A1 PRO 236 HA 0.08 0.07 0.45 -0.51 4.44 4.54 1h50A1 PRO 236 HB2 0.10 0.02 0.03 -0.04 2.28 2.39 1h50A1 PRO 236 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1h50A1 PRO 236 HG2 0.20 0.05 -0.08 -0.04 2.03 2.16 1h50A1 PRO 236 HG3 0.14 0.07 -0.06 -0.04 2.03 2.14 1h50A1 PRO 236 HD2 0.15 0.24 -0.08 -0.04 3.68 3.95 1h50A1 PRO 236 HD3 -0.00 -0.01 -0.34 -0.04 3.65 3.25 1h50A1 ILE 237 H 0.25 0.22 -0.30 -0.55 8.25 7.86 1h50A1 ILE 237 HA 0.07 0.12 1.02 -0.75 4.18 4.63 1h50A1 ILE 237 HB 0.24 0.12 0.09 -0.04 1.89 2.30 1h50A1 ILE 237 HG12 -0.07 -0.07 -0.26 -0.04 1.49 1.04 1h50A1 ILE 237 HG13 -0.83 -0.01 -0.08 -0.04 1.21 0.25 1h50A1 ILE 237 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1h50A1 ILE 237 HD13 -0.35 0.05 -0.21 -0.04 0.88 0.33 1h50A1 GLY 238 H 0.12 0.14 0.18 -0.55 8.43 8.33 1h50A1 GLY 238 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1h50A1 GLY 238 HA3 0.07 0.24 0.91 -0.51 4.01 4.73 1h50A1 THR 239 H -0.20 0.20 0.18 -0.55 8.28 7.90 1h50A1 THR 239 HA 0.15 0.28 1.01 -0.75 4.39 5.08 1h50A1 THR 239 HB -0.08 -0.03 0.06 -0.04 4.32 4.23 1h50A1 THR 239 HG23 0.00 -0.01 -0.41 -0.04 1.22 0.76 1h50A1 PHE 240 H 0.34 0.75 0.18 -0.55 8.34 9.06 1h50A1 PHE 240 HA 0.05 0.12 0.90 -0.75 4.62 4.94 1h50A1 PHE 240 HB2 0.22 -0.04 -0.06 -0.04 3.15 3.24 1h50A1 PHE 240 HB3 0.12 0.00 -0.02 -0.04 3.06 3.12 1h50A1 PHE 240 HD2 0.11 0.01 -0.19 -0.04 7.28 7.17 1h50A1 PHE 240 HE2 0.14 0.07 -0.56 -0.04 7.38 6.99 1h50A1 PHE 240 HZ 0.15 0.25 -0.25 -0.04 7.32 7.43 1h50A1 GLN 241 H 0.10 0.14 0.11 -0.55 8.47 8.27 1h50A1 GLN 241 HA 0.05 0.03 0.33 -0.75 4.36 4.01 1h50A1 GLN 241 HB2 -0.01 0.07 -0.26 -0.04 2.15 1.91 1h50A1 GLN 241 HB3 -0.03 0.05 0.22 -0.04 2.02 2.22 1h50A1 GLN 241 HG2 0.09 -0.16 0.03 -0.04 2.40 2.33 1h50A1 GLN 241 HG3 -0.12 0.23 0.06 -0.04 2.39 2.51 1h50A1 GLN 241 HE21 0.24 0.05 0.06 -0.04 6.97 7.28 1h50A1 GLN 241 HE22 0.29 0.01 0.04 -0.04 7.69 8.00 1h50A1 ASN 242 H 0.02 -0.01 -0.39 -0.55 8.53 7.61 1h50A1 ASN 242 HA 0.00 -0.06 0.14 -0.75 4.76 4.08 1h50A1 ASN 242 HB2 -0.01 0.30 -0.08 -0.04 2.88 3.06 1h50A1 ASN 242 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.84 1h50A1 ASN 242 HD21 0.00 -0.00 -0.10 -0.04 7.03 6.89 1h50A1 ASN 242 HD22 0.00 0.30 -0.23 -0.04 7.74 7.77 1h50A1 VAL 243 H 0.03 0.80 -0.59 -0.55 8.24 7.92 1h50A1 VAL 243 HA -0.05 0.12 0.77 -0.75 4.13 4.21 1h50A1 VAL 243 HB -0.24 -0.05 -0.05 -0.04 2.12 1.75 1h50A1 VAL 243 HG13 -0.08 0.08 -0.02 -0.04 0.97 0.91 1h50A1 VAL 243 HG23 -0.19 0.09 0.00 -0.04 0.95 0.81 1h50A1 ASP 244 H -0.02 0.19 0.06 -0.55 8.40 8.08 1h50A1 ASP 244 HA 0.08 0.16 0.94 -0.75 4.63 5.05 1h50A1 ASP 244 HB2 0.01 -0.01 -0.11 -0.04 2.71 2.57 1h50A1 ASP 244 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 1h50A1 ASN 245 H 0.14 0.50 0.24 -0.55 8.53 8.87 1h50A1 ASN 245 HA 0.10 -0.02 0.54 -0.75 4.76 4.63 1h50A1 ASN 245 HB2 0.13 -0.09 0.27 -0.04 2.88 3.15 1h50A1 ASN 245 HB3 0.11 -0.01 0.16 -0.04 2.79 3.01 1h50A1 ASN 245 HD21 0.37 0.32 -0.11 -0.04 7.03 7.57 1h50A1 ASN 245 HD22 0.34 0.11 -0.21 -0.04 7.74 7.94 1h50A1 GLY 246 H 0.04 0.11 0.28 -0.55 8.43 8.31 1h50A1 GLY 246 HA2 0.01 0.10 0.27 -0.51 4.01 3.89 1h50A1 GLY 246 HA3 0.02 0.00 0.41 -0.51 4.01 3.93 1h50A1 PRO 247 HA -0.00 0.14 0.55 -0.51 4.44 4.62 1h50A1 PRO 247 HB2 -0.00 0.03 0.11 -0.04 2.28 2.38 1h50A1 PRO 247 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 1h50A1 PRO 247 HG2 -0.00 0.01 0.02 -0.04 2.03 2.02 1h50A1 PRO 247 HG3 -0.00 0.08 0.07 -0.04 2.03 2.14 1h50A1 PRO 247 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 1h50A1 PRO 247 HD3 0.00 0.18 0.15 -0.04 3.65 3.94 1h50A1 ASN 248 H 0.01 0.08 -0.58 -0.55 8.53 7.49 1h50A1 ASN 248 HA -0.00 0.22 0.82 -0.75 4.76 5.04 1h50A1 ASN 248 HB2 0.01 0.02 0.07 -0.04 2.88 2.94 1h50A1 ASN 248 HB3 0.01 -0.07 0.18 -0.04 2.79 2.87 1h50A1 ASN 248 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.98 1h50A1 ASN 248 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1h50A1 GLU 249 H -0.00 0.43 -0.21 -0.55 8.60 8.28 1h50A1 GLU 249 HA 0.04 0.02 0.31 -0.75 4.29 3.91 1h50A1 GLU 249 HB2 0.01 0.22 0.14 -0.04 2.09 2.42 1h50A1 GLU 249 HB3 0.04 0.15 0.06 -0.04 1.99 2.20 1h50A1 GLU 249 HG2 -0.02 0.10 0.11 -0.04 2.34 2.49 1h50A1 GLU 249 HG3 -0.08 -0.17 0.07 -0.04 2.34 2.12 1h50A1 GLU 250 H -0.06 0.12 -0.15 -0.55 8.60 7.97 1h50A1 GLU 250 HA -0.08 0.12 0.41 -0.75 4.29 3.98 1h50A1 GLU 250 HB2 -0.25 0.03 0.07 -0.04 2.09 1.90 1h50A1 GLU 250 HB3 -0.05 -0.02 0.07 -0.04 1.99 1.94 1h50A1 GLU 250 HG2 0.09 0.03 -0.25 -0.04 2.34 2.17 1h50A1 GLU 250 HG3 0.15 0.01 0.01 -0.04 2.34 2.47 1h50A1 ALA 251 H 0.02 0.09 -0.17 -0.55 8.40 7.80 1h50A1 ALA 251 HA 0.08 0.09 0.44 -0.75 4.34 4.19 1h50A1 ALA 251 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1h50A1 ASP 252 H 0.05 0.63 -0.07 -0.55 8.40 8.46 1h50A1 ASP 252 HA 0.11 -0.01 0.42 -0.75 4.63 4.40 1h50A1 ASP 252 HB2 0.07 0.09 0.08 -0.04 2.71 2.91 1h50A1 ASP 252 HB3 0.09 0.01 0.03 -0.04 2.70 2.79 1h50A1 ALA 253 H 0.10 0.54 -0.24 -0.55 8.40 8.26 1h50A1 ALA 253 HA 0.10 -0.00 0.44 -0.75 4.34 4.13 1h50A1 ALA 253 HB3 0.19 0.04 0.09 -0.04 1.41 1.69 1h50A1 LEU 254 H 0.14 0.51 -0.08 -0.55 8.37 8.40 1h50A1 LEU 254 HA 0.03 0.05 0.38 -0.75 4.35 4.06 1h50A1 LEU 254 HB2 0.10 0.06 0.12 -0.04 1.64 1.87 1h50A1 LEU 254 HB3 0.05 0.02 0.02 -0.04 1.64 1.68 1h50A1 LEU 254 HG 0.22 0.20 0.10 -0.04 1.64 2.12 1h50A1 LEU 254 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.92 1h50A1 LEU 254 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 1h50A1 TYR 255 H 0.19 0.39 -0.31 -0.55 8.29 8.01 1h50A1 TYR 255 HA 0.02 0.04 0.41 -0.75 4.56 4.28 1h50A1 TYR 255 HB2 0.02 -0.02 0.08 -0.04 3.06 3.10 1h50A1 TYR 255 HB3 0.03 0.15 0.16 -0.04 2.98 3.28 1h50A1 TYR 255 HD2 0.02 0.05 -0.08 -0.04 7.15 7.10 1h50A1 TYR 255 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1h50A1 LEU 256 H 0.11 0.50 -0.11 -0.55 8.37 8.32 1h50A1 LEU 256 HA -0.21 -0.01 0.38 -0.75 4.35 3.76 1h50A1 LEU 256 HB2 0.09 0.13 0.18 -0.04 1.64 2.00 1h50A1 LEU 256 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 1h50A1 LEU 256 HG 0.07 -0.02 0.02 -0.04 1.64 1.68 1h50A1 LEU 256 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 1h50A1 LEU 256 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1h50A1 ILE 257 H -0.03 0.57 -0.13 -0.55 8.25 8.11 1h50A1 ILE 257 HA -0.07 -0.03 0.38 -0.75 4.18 3.72 1h50A1 ILE 257 HB -0.04 0.07 0.09 -0.04 1.89 1.98 1h50A1 ILE 257 HG12 -0.11 -0.06 -0.04 -0.04 1.49 1.24 1h50A1 ILE 257 HG13 -0.03 0.11 0.05 -0.04 1.21 1.29 1h50A1 ILE 257 HG23 -0.04 0.02 -0.19 -0.04 0.93 0.68 1h50A1 ILE 257 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.62 1h50A1 GLU 258 H -0.07 0.52 -0.16 -0.55 8.60 8.34 1h50A1 GLU 258 HA 0.00 0.20 0.50 -0.75 4.29 4.24 1h50A1 GLU 258 HB2 -0.10 0.08 0.19 -0.04 2.09 2.22 1h50A1 GLU 258 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.84 1h50A1 GLU 258 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 1h50A1 GLU 258 HG3 -0.01 0.10 0.09 -0.04 2.34 2.48 1h50A1 GLU 259 H -0.24 0.45 -0.19 -0.55 8.60 8.07 1h50A1 GLU 259 HA -0.11 0.02 0.48 -0.75 4.29 3.93 1h50A1 GLU 259 HB2 -0.28 0.14 0.18 -0.04 2.09 2.09 1h50A1 GLU 259 HB3 -0.14 -0.06 -0.01 -0.04 1.99 1.73 1h50A1 GLU 259 HG2 -0.74 0.13 0.04 -0.04 2.34 1.73 1h50A1 GLU 259 HG3 -0.48 -0.08 -0.02 -0.04 2.34 1.72 1h50A1 LEU 260 H -0.06 0.56 -0.08 -0.55 8.37 8.25 1h50A1 LEU 260 HA 0.00 -0.03 0.38 -0.75 4.35 3.95 1h50A1 LEU 260 HB2 0.02 0.15 0.12 -0.04 1.64 1.89 1h50A1 LEU 260 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.57 1h50A1 LEU 260 HG -0.06 0.20 0.03 -0.04 1.64 1.77 1h50A1 LEU 260 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 1h50A1 LEU 260 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.72 1h50A1 ALA 261 H 0.11 0.58 -0.22 -0.55 8.40 8.32 1h50A1 ALA 261 HA 0.12 -0.10 0.43 -0.75 4.34 4.03 1h50A1 ALA 261 HB3 0.13 0.06 0.25 -0.04 1.41 1.81 1h50A1 LYS 262 H 0.02 0.38 -0.37 -0.55 8.42 7.89 1h50A1 LYS 262 HA -0.01 0.02 0.39 -0.75 4.32 3.97 1h50A1 LYS 262 HB2 -0.01 0.20 0.13 -0.04 1.87 2.14 1h50A1 LYS 262 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.71 1h50A1 LYS 262 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 1h50A1 LYS 262 HG3 -0.01 0.34 0.17 -0.04 1.46 1.91 1h50A1 LYS 262 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.65 1h50A1 LYS 262 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1h50A1 LYS 262 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1h50A1 LYS 262 HE3 -0.02 0.04 -0.09 -0.04 2.99 2.88 1h50A1 ARG 263 H 0.01 0.43 -0.37 -0.55 8.46 7.98 1h50A1 ARG 263 HA -0.02 0.10 0.63 -0.75 4.34 4.30 1h50A1 ARG 263 HB2 0.01 0.14 0.09 -0.04 1.90 2.09 1h50A1 ARG 263 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.73 1h50A1 ARG 263 HG2 -0.01 -0.08 -0.09 -0.04 1.67 1.45 1h50A1 ARG 263 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1h50A1 ARG 263 HD2 -0.01 -0.04 -0.13 -0.04 3.22 3.00 1h50A1 ARG 263 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 1h50A1 GLY 264 H -0.02 0.47 -0.29 -0.55 8.43 8.04 1h50A1 GLY 264 HA2 -0.10 0.05 0.29 -0.51 4.01 3.74 1h50A1 GLY 264 HA3 -0.07 -0.01 0.32 -0.51 4.01 3.74 1h50A1 ILE 265 H 0.03 0.05 -0.19 -0.55 8.25 7.59 1h50A1 ILE 265 HA -0.05 0.23 0.50 -0.75 4.18 4.11 1h50A1 ILE 265 HB -0.04 0.26 0.17 -0.04 1.89 2.23 1h50A1 ILE 265 HG12 0.23 0.03 -0.07 -0.04 1.49 1.65 1h50A1 ILE 265 HG13 0.37 -0.03 -0.29 -0.04 1.21 1.21 1h50A1 ILE 265 HG23 -0.02 -0.04 -0.03 -0.04 0.93 0.80 1h50A1 ILE 265 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.69 1h50A1 ALA 266 H -0.08 0.35 0.37 -0.55 8.40 8.49 1h50A1 ALA 266 HA 0.00 0.02 0.41 -0.75 4.34 4.02 1h50A1 ALA 266 HB3 -0.05 -0.02 -0.20 -0.04 1.41 1.10 1h50A1 TYR 267 H -0.07 0.31 0.10 -0.55 8.29 8.08 1h50A1 TYR 267 HA 0.38 0.24 0.56 -0.75 4.56 4.98 1h50A1 TYR 267 HB2 0.06 0.05 -0.09 -0.04 3.06 3.04 1h50A1 TYR 267 HB3 0.07 0.08 -0.39 -0.04 2.98 2.70 1h50A1 TYR 267 HD2 -0.01 0.04 -0.54 -0.04 7.15 6.59 1h50A1 TYR 267 HE2 -0.00 0.00 -0.29 -0.04 6.85 6.51 1h50A1 LEU 268 H 0.14 0.77 0.26 -0.55 8.37 8.99 1h50A1 LEU 268 HA -0.20 0.12 0.88 -0.75 4.35 4.40 1h50A1 LEU 268 HB2 -1.63 0.03 -0.05 -0.04 1.64 -0.06 1h50A1 LEU 268 HB3 -0.59 0.06 0.16 -0.04 1.64 1.23 1h50A1 LEU 268 HG -0.19 -0.05 -0.32 -0.04 1.64 1.04 1h50A1 LEU 268 HD13 -0.28 -0.00 -0.06 -0.04 0.93 0.54 1h50A1 LEU 268 HD23 -0.32 0.00 -0.09 -0.04 0.89 0.44 1h50A1 HIS 269 H 0.14 0.83 0.33 -0.55 8.41 9.16 1h50A1 HIS 269 HA -0.05 0.14 0.90 -0.75 4.63 4.86 1h50A1 HIS 269 HB2 0.25 -0.01 -0.15 -0.04 3.26 3.32 1h50A1 HIS 269 HB3 0.05 -0.08 0.07 -0.04 3.20 3.19 1h50A1 HIS 269 HD2 -0.10 0.17 -0.31 -0.04 6.97 6.69 1h50A1 HIS 269 HE1 -0.07 0.01 -0.17 -0.04 7.75 7.48 1h50A1 MET 270 H 0.13 0.78 0.30 -0.55 8.47 9.13 1h50A1 MET 270 HA 0.02 0.20 0.98 -0.75 4.52 4.97 1h50A1 MET 270 HB2 0.06 -0.04 0.21 -0.04 2.15 2.34 1h50A1 MET 270 HB3 0.18 -0.02 -0.05 -0.04 2.03 2.11 1h50A1 MET 270 HG2 0.01 -0.01 -0.23 -0.04 2.63 2.36 1h50A1 MET 270 HG3 0.06 0.03 -0.06 -0.04 2.56 2.55 1h50A1 MET 270 HE3 0.20 -0.01 -0.09 -0.04 2.10 2.17 1h50A1 SER 271 H -0.06 0.73 0.31 -0.55 8.46 8.89 1h50A1 SER 271 HA 0.03 0.06 0.67 -0.75 4.49 4.50 1h50A1 SER 271 HB2 -0.11 -0.02 -0.04 -0.04 3.95 3.74 1h50A1 SER 271 HB3 -0.04 -0.05 0.12 -0.04 3.93 3.91 1h50A1 GLU 272 H 0.03 0.58 0.29 -0.55 8.60 8.95 1h50A1 GLU 272 HA 0.01 0.02 0.44 -0.75 4.29 4.00 1h50A1 GLU 272 HB2 -0.08 0.15 0.23 -0.04 2.09 2.35 1h50A1 GLU 272 HB3 -0.41 -0.06 0.06 -0.04 1.99 1.54 1h50A1 GLU 272 HG2 -1.62 -0.06 0.01 -0.04 2.34 0.63 1h50A1 GLU 272 HG3 -0.25 0.06 0.03 -0.04 2.34 2.14 1h50A1 THR 273 H 0.19 0.23 0.02 -0.55 8.28 8.17 1h50A1 THR 273 HA 0.19 0.12 0.57 -0.75 4.39 4.52 1h50A1 THR 273 HB 0.00 0.16 -0.04 -0.04 4.32 4.40 1h50A1 THR 273 HG23 0.06 -0.03 -0.38 -0.04 1.22 0.84 1h50A1 ASP 274 H -0.32 0.15 0.11 -0.55 8.40 7.79 1h50A1 ASP 274 HA 0.17 0.06 0.55 -0.75 4.63 4.65 1h50A1 ASP 274 HB2 0.02 -0.12 0.23 -0.04 2.71 2.81 1h50A1 ASP 274 HB3 -0.11 0.00 0.14 -0.04 2.70 2.70 1h50A1 LEU 275 H 0.04 0.06 0.17 -0.55 8.37 8.10 1h50A1 LEU 275 HA 0.07 0.06 0.40 -0.75 4.35 4.12 1h50A1 LEU 275 HB2 0.08 -0.04 0.11 -0.04 1.64 1.75 1h50A1 LEU 275 HB3 0.09 0.02 0.10 -0.04 1.64 1.81 1h50A1 LEU 275 HG 0.08 -0.05 0.14 -0.04 1.64 1.77 1h50A1 LEU 275 HD13 0.17 0.01 0.04 -0.04 0.93 1.12 1h50A1 LEU 275 HD23 0.10 0.01 0.05 -0.04 0.89 1.00 1h50A1 ALA 276 H -0.01 -0.11 -0.33 -0.55 8.40 7.40 1h50A1 ALA 276 HA 0.01 0.09 0.53 -0.75 4.34 4.21 1h50A1 ALA 276 HB3 -0.02 -0.03 0.10 -0.04 1.41 1.41 1h50A1 GLY 277 H -0.02 0.00 0.10 -0.55 8.43 7.97 1h50A1 GLY 277 HA2 -0.01 0.13 0.33 -0.51 4.01 3.96 1h50A1 GLY 277 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.79 1h50A1 GLY 278 H -0.01 0.14 0.08 -0.55 8.43 8.10 1h50A1 GLY 278 HA2 -0.03 -0.09 0.37 -0.51 4.01 3.76 1h50A1 GLY 278 HA3 -0.02 0.19 0.52 -0.51 4.01 4.19 1h50A1 LYS 279 H 0.02 0.06 0.12 -0.55 8.42 8.06 1h50A1 LYS 279 HA 0.02 0.08 0.50 -0.75 4.32 4.17 1h50A1 LYS 279 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1h50A1 LYS 279 HB3 0.02 0.08 0.04 -0.04 1.79 1.89 1h50A1 LYS 279 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1h50A1 LYS 279 HG3 0.00 -0.09 0.09 -0.04 1.46 1.43 1h50A1 LYS 279 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1h50A1 LYS 279 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1h50A1 LYS 279 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 1h50A1 LYS 279 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1h50A1 PRO 280 HA 0.10 0.09 0.49 -0.51 4.44 4.62 1h50A1 PRO 280 HB2 0.04 0.07 -0.00 -0.04 2.28 2.35 1h50A1 PRO 280 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1h50A1 PRO 280 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 1h50A1 PRO 280 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1h50A1 PRO 280 HD2 0.03 -0.00 0.24 -0.04 3.68 3.91 1h50A1 PRO 280 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 1h50A1 TYR 281 H 0.26 0.12 0.13 -0.55 8.29 8.24 1h50A1 TYR 281 HA 0.08 0.02 0.45 -0.75 4.56 4.36 1h50A1 TYR 281 HB2 0.11 -0.01 0.09 -0.04 3.06 3.22 1h50A1 TYR 281 HB3 0.22 0.03 -0.06 -0.04 2.98 3.13 1h50A1 TYR 281 HD2 0.15 0.01 -0.06 -0.04 7.15 7.21 1h50A1 TYR 281 HE2 0.18 0.13 0.00 -0.04 6.85 7.12 1h50A1 SER 282 H 0.13 0.07 0.20 -0.55 8.46 8.32 1h50A1 SER 282 HA 0.09 0.20 0.62 -0.75 4.49 4.64 1h50A1 SER 282 HB2 0.06 0.00 0.15 -0.04 3.95 4.12 1h50A1 SER 282 HB3 0.05 0.16 0.14 -0.04 3.93 4.23 1h50A1 GLU 283 H 0.07 0.23 0.17 -0.55 8.60 8.52 1h50A1 GLU 283 HA 0.08 0.14 0.40 -0.75 4.29 4.15 1h50A1 GLU 283 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 1h50A1 GLU 283 HB3 0.03 0.08 -0.01 -0.04 1.99 2.06 1h50A1 GLU 283 HG2 0.04 0.05 0.04 -0.04 2.34 2.42 1h50A1 GLU 283 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1h50A1 ALA 284 H 0.07 0.04 -0.25 -0.55 8.40 7.71 1h50A1 ALA 284 HA 0.04 0.16 0.40 -0.75 4.34 4.18 1h50A1 ALA 284 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1h50A1 PHE 285 H 0.19 0.06 -0.21 -0.55 8.34 7.82 1h50A1 PHE 285 HA -0.03 0.08 0.44 -0.75 4.62 4.35 1h50A1 PHE 285 HB2 -0.07 -0.05 0.11 -0.04 3.15 3.09 1h50A1 PHE 285 HB3 -0.07 0.08 0.13 -0.04 3.06 3.16 1h50A1 PHE 285 HD2 -0.32 -0.01 -0.03 -0.04 7.28 6.88 1h50A1 PHE 285 HE2 -0.41 0.05 -0.04 -0.04 7.38 6.94 1h50A1 PHE 285 HZ -0.13 0.01 -0.09 -0.04 7.32 7.07 1h50A1 ARG 286 H 0.11 0.43 -0.21 -0.55 8.46 8.23 1h50A1 ARG 286 HA -0.11 0.03 0.38 -0.75 4.34 3.89 1h50A1 ARG 286 HB2 0.06 0.06 0.12 -0.04 1.90 2.09 1h50A1 ARG 286 HB3 0.04 0.08 -0.01 -0.04 1.80 1.87 1h50A1 ARG 286 HG2 0.26 -0.02 -0.05 -0.04 1.67 1.81 1h50A1 ARG 286 HG3 0.24 0.08 -0.16 -0.04 1.67 1.78 1h50A1 ARG 286 HD2 0.09 -0.03 -0.10 -0.04 3.22 3.14 1h50A1 ARG 286 HD3 0.09 0.03 -0.09 -0.04 3.22 3.22 1h50A1 GLN 287 H -0.01 0.43 -0.27 -0.55 8.47 8.07 1h50A1 GLN 287 HA -0.03 0.12 0.47 -0.75 4.36 4.17 1h50A1 GLN 287 HB2 -0.00 0.06 0.18 -0.04 2.15 2.34 1h50A1 GLN 287 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.96 1h50A1 GLN 287 HG2 0.01 0.15 0.08 -0.04 2.40 2.59 1h50A1 GLN 287 HG3 0.01 -0.12 -0.01 -0.04 2.39 2.23 1h50A1 GLN 287 HE21 0.00 0.09 -0.01 -0.04 6.97 7.01 1h50A1 GLN 287 HE22 0.01 -0.10 -0.02 -0.04 7.69 7.54 1h50A1 LYS 288 H -0.08 0.39 -0.15 -0.55 8.42 8.03 1h50A1 LYS 288 HA -0.05 0.04 0.38 -0.75 4.32 3.93 1h50A1 LYS 288 HB2 -0.13 0.06 0.16 -0.04 1.87 1.92 1h50A1 LYS 288 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.67 1h50A1 LYS 288 HG2 0.00 -0.01 0.02 -0.04 1.46 1.42 1h50A1 LYS 288 HG3 0.02 0.28 0.09 -0.04 1.46 1.80 1h50A1 LYS 288 HD2 0.05 -0.00 -0.02 -0.04 1.69 1.67 1h50A1 LYS 288 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 1h50A1 LYS 288 HE2 0.22 0.05 -0.00 -0.04 2.99 3.21 1h50A1 LYS 288 HE3 0.15 -0.06 -0.06 -0.04 2.99 2.98 1h50A1 VAL 289 H -0.31 0.44 -0.24 -0.55 8.24 7.57 1h50A1 VAL 289 HA -0.19 -0.01 0.41 -0.75 4.13 3.59 1h50A1 VAL 289 HB -0.25 0.13 0.14 -0.04 2.12 2.11 1h50A1 VAL 289 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 1h50A1 VAL 289 HG23 -0.78 0.02 -0.03 -0.04 0.95 0.12 1h50A1 ARG 290 H -0.10 0.54 -0.06 -0.55 8.46 8.28 1h50A1 ARG 290 HA -0.02 0.03 0.40 -0.75 4.34 4.00 1h50A1 ARG 290 HB2 -0.05 0.17 0.34 -0.04 1.90 2.32 1h50A1 ARG 290 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 1h50A1 ARG 290 HG2 -0.02 0.13 0.16 -0.04 1.67 1.90 1h50A1 ARG 290 HG3 -0.02 0.02 0.17 -0.04 1.67 1.80 1h50A1 ARG 290 HD2 -0.02 0.09 0.05 -0.04 3.22 3.30 1h50A1 ARG 290 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1h50A1 GLU 291 H -0.06 0.47 -0.18 -0.55 8.60 8.28 1h50A1 GLU 291 HA -0.08 0.11 0.47 -0.75 4.29 4.03 1h50A1 GLU 291 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.05 1h50A1 GLU 291 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 1h50A1 GLU 291 HG2 -0.05 0.16 0.11 -0.04 2.34 2.53 1h50A1 GLU 291 HG3 -0.04 0.01 -0.19 -0.04 2.34 2.09 1h50A1 ARG 292 H -0.07 0.43 -0.51 -0.55 8.46 7.75 1h50A1 ARG 292 HA -0.08 0.13 0.88 -0.75 4.34 4.51 1h50A1 ARG 292 HB2 -0.04 0.10 0.09 -0.04 1.90 2.01 1h50A1 ARG 292 HB3 -0.01 -0.13 -0.01 -0.04 1.80 1.61 1h50A1 ARG 292 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 1h50A1 ARG 292 HG3 -0.04 0.07 -0.12 -0.04 1.67 1.54 1h50A1 ARG 292 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.14 1h50A1 ARG 292 HD3 -0.01 0.01 0.03 -0.04 3.22 3.22 1h50A1 PHE 293 H -0.06 0.45 -0.05 -0.55 8.34 8.12 1h50A1 PHE 293 HA -0.15 0.09 0.94 -0.75 4.62 4.75 1h50A1 PHE 293 HB2 -0.09 -0.05 -0.10 -0.04 3.15 2.86 1h50A1 PHE 293 HB3 -0.10 0.09 0.02 -0.04 3.06 3.04 1h50A1 PHE 293 HD2 -0.04 0.14 -0.17 -0.04 7.28 7.17 1h50A1 PHE 293 HE2 0.00 0.08 -0.28 -0.04 7.38 7.14 1h50A1 PHE 293 HZ -0.01 0.04 -0.46 -0.04 7.32 6.84 1h50A1 HIS 294 H -0.60 0.11 0.10 -0.55 8.41 7.47 1h50A1 HIS 294 HA -0.18 0.29 0.88 -0.75 4.63 4.86 1h50A1 HIS 294 HB2 -0.26 0.00 0.06 -0.04 3.26 3.02 1h50A1 HIS 294 HB3 -0.16 -0.02 0.16 -0.04 3.20 3.14 1h50A1 HIS 294 HD2 -0.07 -0.01 -0.05 -0.04 6.97 6.79 1h50A1 HIS 294 HE1 -0.05 -0.01 -0.09 -0.04 7.75 7.55 1h50A1 GLY 295 H -1.36 -0.03 -0.24 -0.55 8.43 6.25 1h50A1 GLY 295 HA2 -0.14 0.20 0.86 -0.51 4.01 4.42 1h50A1 GLY 295 HA3 -0.27 0.14 0.25 -0.51 4.01 3.63 1h50A1 VAL 296 H 0.16 0.44 0.30 -0.55 8.24 8.59 1h50A1 VAL 296 HA 0.07 0.09 0.51 -0.75 4.13 4.04 1h50A1 VAL 296 HB 0.17 0.05 0.15 -0.04 2.12 2.45 1h50A1 VAL 296 HG13 -0.02 -0.05 -0.29 -0.04 0.97 0.58 1h50A1 VAL 296 HG23 0.05 0.00 0.06 -0.04 0.95 1.02 1h50A1 ILE 297 H 0.02 0.16 0.20 -0.55 8.25 8.08 1h50A1 ILE 297 HA 0.01 0.28 1.07 -0.75 4.18 4.78 1h50A1 ILE 297 HB -0.00 -0.06 0.20 -0.04 1.89 1.99 1h50A1 ILE 297 HG12 0.05 -0.05 -0.05 -0.04 1.49 1.39 1h50A1 ILE 297 HG13 0.21 0.16 -0.25 -0.04 1.21 1.29 1h50A1 ILE 297 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1h50A1 ILE 297 HD13 0.04 0.03 -0.05 -0.04 0.88 0.86 1h50A1 ILE 298 H -0.11 0.66 0.31 -0.55 8.25 8.56 1h50A1 ILE 298 HA -0.34 0.22 0.94 -0.75 4.18 4.25 1h50A1 ILE 298 HB -0.56 -0.11 0.03 -0.04 1.89 1.20 1h50A1 ILE 298 HG12 -0.42 0.04 -0.30 -0.04 1.49 0.78 1h50A1 ILE 298 HG13 -0.33 -0.02 -0.37 -0.04 1.21 0.45 1h50A1 ILE 298 HG23 -0.63 0.00 -0.37 -0.04 0.93 -0.11 1h50A1 ILE 298 HD13 -0.75 0.00 -0.28 -0.04 0.88 -0.19 1h50A1 GLY 299 H -0.39 0.60 0.39 -0.55 8.43 8.49 1h50A1 GLY 299 HA2 -0.11 0.20 0.96 -0.51 4.01 4.54 1h50A1 GLY 299 HA3 -0.30 0.01 0.37 -0.51 4.01 3.57 1h50A1 ALA 300 H -0.04 0.40 0.37 -0.55 8.40 8.58 1h50A1 ALA 300 HA -0.31 0.10 0.73 -0.75 4.34 4.10 1h50A1 ALA 300 HB3 0.08 0.00 -0.06 -0.04 1.41 1.40 1h50A1 GLY 301 H 0.11 0.07 0.15 -0.55 8.43 8.22 1h50A1 GLY 301 HA2 0.12 0.02 0.41 -0.51 4.01 4.06 1h50A1 GLY 301 HA3 0.12 0.21 1.02 -0.51 4.01 4.86 1h50A1 ALA 302 H 0.13 0.06 0.19 -0.55 8.40 8.23 1h50A1 ALA 302 HA 0.12 -0.01 0.36 -0.75 4.34 4.06 1h50A1 ALA 302 HB3 0.05 0.07 0.01 -0.04 1.41 1.49 1h50A1 TYR 303 H 0.29 -0.10 -0.24 -0.55 8.29 7.69 1h50A1 TYR 303 HA 0.02 0.14 0.48 -0.75 4.56 4.44 1h50A1 TYR 303 HB2 -0.21 -0.06 -0.04 -0.04 3.06 2.71 1h50A1 TYR 303 HB3 -0.08 0.05 -0.17 -0.04 2.98 2.74 1h50A1 TYR 303 HD2 -0.10 -0.08 -0.28 -0.04 7.15 6.66 1h50A1 TYR 303 HE2 -0.11 0.05 -0.19 -0.04 6.85 6.56 1h50A1 THR 304 H 0.12 0.13 0.21 -0.55 8.28 8.19 1h50A1 THR 304 HA 0.19 0.26 0.79 -0.75 4.39 4.87 1h50A1 THR 304 HB 0.06 0.01 0.14 -0.04 4.32 4.48 1h50A1 THR 304 HG23 0.04 0.07 -0.07 -0.04 1.22 1.22 1h50A1 ALA 305 H 0.08 0.27 0.13 -0.55 8.40 8.33 1h50A1 ALA 305 HA 0.23 0.11 0.39 -0.75 4.34 4.31 1h50A1 ALA 305 HB3 0.04 0.06 0.09 -0.04 1.41 1.55 1h50A1 GLU 306 H 0.06 0.09 -0.18 -0.55 8.60 8.03 1h50A1 GLU 306 HA 0.03 0.12 0.38 -0.75 4.29 4.07 1h50A1 GLU 306 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 1h50A1 GLU 306 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 1h50A1 GLU 306 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 1h50A1 GLU 306 HG3 0.02 0.07 0.03 -0.04 2.34 2.41 1h50A1 LYS 307 H 0.04 0.04 -0.21 -0.55 8.42 7.74 1h50A1 LYS 307 HA -0.02 0.09 0.43 -0.75 4.32 4.07 1h50A1 LYS 307 HB2 -0.09 0.02 0.12 -0.04 1.87 1.88 1h50A1 LYS 307 HB3 -0.07 -0.09 0.16 -0.04 1.79 1.75 1h50A1 LYS 307 HG2 -0.31 0.01 -0.16 -0.04 1.46 0.95 1h50A1 LYS 307 HG3 -0.18 0.02 0.04 -0.04 1.46 1.29 1h50A1 LYS 307 HD2 -0.32 0.04 0.01 -0.04 1.69 1.38 1h50A1 LYS 307 HD3 -1.03 -0.06 -0.03 -0.04 1.68 0.51 1h50A1 LYS 307 HE2 -0.79 -0.02 -0.07 -0.04 2.99 2.07 1h50A1 LYS 307 HE3 -0.29 -0.01 -0.03 -0.04 2.99 2.63 1h50A1 ALA 308 H 0.15 0.46 -0.21 -0.55 8.40 8.25 1h50A1 ALA 308 HA 0.17 0.04 0.35 -0.75 4.34 4.14 1h50A1 ALA 308 HB3 0.05 0.04 0.03 -0.04 1.41 1.48 1h50A1 GLU 309 H 0.03 0.58 -0.06 -0.55 8.60 8.60 1h50A1 GLU 309 HA -0.03 -0.01 0.41 -0.75 4.29 3.90 1h50A1 GLU 309 HB2 0.01 0.11 0.18 -0.04 2.09 2.35 1h50A1 GLU 309 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.97 1h50A1 GLU 309 HG2 -0.02 0.16 0.11 -0.04 2.34 2.56 1h50A1 GLU 309 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1h50A1 ASP 310 H 0.01 0.50 -0.21 -0.55 8.40 8.16 1h50A1 ASP 310 HA 0.00 0.04 0.40 -0.75 4.63 4.32 1h50A1 ASP 310 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 1h50A1 ASP 310 HB3 -0.00 0.07 0.20 -0.04 2.70 2.93 1h50A1 LEU 311 H 0.02 0.58 -0.06 -0.55 8.37 8.37 1h50A1 LEU 311 HA 0.01 0.03 0.45 -0.75 4.35 4.09 1h50A1 LEU 311 HB2 0.08 0.09 0.08 -0.04 1.64 1.84 1h50A1 LEU 311 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1h50A1 LEU 311 HG 0.01 0.12 0.07 -0.04 1.64 1.80 1h50A1 LEU 311 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.88 1h50A1 LEU 311 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1h50A1 ILE 312 H -0.01 0.64 -0.13 -0.55 8.25 8.20 1h50A1 ILE 312 HA -0.04 0.28 0.56 -0.75 4.18 4.23 1h50A1 ILE 312 HB -0.05 -0.05 0.09 -0.04 1.89 1.84 1h50A1 ILE 312 HG12 -0.11 0.06 -0.35 -0.04 1.49 1.04 1h50A1 ILE 312 HG13 -0.07 0.01 -0.07 -0.04 1.21 1.04 1h50A1 ILE 312 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.74 1h50A1 ILE 312 HD13 -0.15 -0.04 -0.24 -0.04 0.88 0.40 1h50A1 GLY 313 H -0.01 0.55 -0.18 -0.55 8.43 8.24 1h50A1 GLY 313 HA2 -0.01 0.03 0.43 -0.51 4.01 3.95 1h50A1 GLY 313 HA3 -0.01 0.02 0.34 -0.51 4.01 3.86 1h50A1 LYS 314 H -0.00 0.26 -0.32 -0.55 8.42 7.80 1h50A1 LYS 314 HA -0.00 0.08 0.57 -0.75 4.32 4.21 1h50A1 LYS 314 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 1h50A1 LYS 314 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 1h50A1 LYS 314 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1h50A1 LYS 314 HG3 0.00 0.21 0.06 -0.04 1.46 1.69 1h50A1 LYS 314 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1h50A1 LYS 314 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 1h50A1 LYS 314 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1h50A1 LYS 314 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1h50A1 GLY 315 H -0.01 0.35 -0.67 -0.55 8.43 7.56 1h50A1 GLY 315 HA2 -0.02 0.13 0.30 -0.51 4.01 3.91 1h50A1 GLY 315 HA3 -0.01 0.02 0.39 -0.51 4.01 3.89 1h50A1 LEU 316 H -0.01 0.39 -0.07 -0.55 8.37 8.13 1h50A1 LEU 316 HA -0.01 0.17 0.67 -0.75 4.35 4.43 1h50A1 LEU 316 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1h50A1 LEU 316 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.47 1h50A1 LEU 316 HG 0.01 0.14 -0.22 -0.04 1.64 1.52 1h50A1 LEU 316 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 1h50A1 LEU 316 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 1h50A1 ILE 317 H -0.02 0.28 0.01 -0.55 8.25 7.97 1h50A1 ILE 317 HA -0.04 0.19 0.70 -0.75 4.18 4.27 1h50A1 ILE 317 HB -0.12 0.06 0.08 -0.04 1.89 1.88 1h50A1 ILE 317 HG12 -0.01 -0.10 -0.30 -0.04 1.49 1.03 1h50A1 ILE 317 HG13 -0.10 0.07 -0.44 -0.04 1.21 0.70 1h50A1 ILE 317 HG23 0.01 -0.03 -0.26 -0.04 0.93 0.61 1h50A1 ILE 317 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 1h50A1 ASP 318 H -0.12 0.62 0.39 -0.55 8.40 8.75 1h50A1 ASP 318 HA -0.09 0.23 0.99 -0.75 4.63 5.01 1h50A1 ASP 318 HB2 -0.10 -0.07 0.09 -0.04 2.71 2.59 1h50A1 ASP 318 HB3 -0.08 0.05 0.06 -0.04 2.70 2.69 1h50A1 ALA 319 H -0.29 0.32 0.36 -0.55 8.40 8.25 1h50A1 ALA 319 HA -0.45 0.20 0.74 -0.75 4.34 4.08 1h50A1 ALA 319 HB3 -1.08 0.03 -0.09 -0.04 1.41 0.23 1h50A1 VAL 320 H -0.61 0.71 0.35 -0.55 8.24 8.14 1h50A1 VAL 320 HA -0.67 0.21 1.06 -0.75 4.13 3.97 1h50A1 VAL 320 HB -0.52 -0.03 -0.07 -0.04 2.12 1.46 1h50A1 VAL 320 HG13 -0.33 0.01 0.05 -0.04 0.97 0.66 1h50A1 VAL 320 HG23 -1.19 -0.02 -0.22 -0.04 0.95 -0.51 1h50A1 ALA 321 H -0.53 0.65 0.26 -0.55 8.40 8.24 1h50A1 ALA 321 HA -0.10 0.26 0.79 -0.75 4.34 4.53 1h50A1 ALA 321 HB3 -0.08 -0.01 -0.15 -0.04 1.41 1.13 1h50A1 PHE 322 H 0.22 0.84 0.30 -0.55 8.34 9.15 1h50A1 PHE 322 HA 0.05 -0.00 0.85 -0.75 4.62 4.77 1h50A1 PHE 322 HB2 0.19 0.17 0.10 -0.04 3.15 3.58 1h50A1 PHE 322 HB3 0.04 -0.16 -0.05 -0.04 3.06 2.85 1h50A1 PHE 322 HD2 0.06 0.04 -0.05 -0.04 7.28 7.29 1h50A1 PHE 322 HE2 0.01 0.03 -0.33 -0.04 7.38 7.05 1h50A1 PHE 322 HZ -0.01 -0.05 -0.30 -0.04 7.32 6.92 1h50A1 GLY 323 H 0.18 0.04 0.15 -0.55 8.43 8.25 1h50A1 GLY 323 HA2 0.10 0.32 0.76 -0.51 4.01 4.69 1h50A1 GLY 323 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 1h50A1 ARG 324 H 0.04 0.11 0.17 -0.55 8.46 8.22 1h50A1 ARG 324 HA -0.19 0.16 0.38 -0.75 4.34 3.93 1h50A1 ARG 324 HB2 0.06 -0.04 0.15 -0.04 1.90 2.02 1h50A1 ARG 324 HB3 0.08 0.07 0.04 -0.04 1.80 1.94 1h50A1 ARG 324 HG2 -0.17 0.09 0.05 -0.04 1.67 1.60 1h50A1 ARG 324 HG3 -0.04 -0.07 0.11 -0.04 1.67 1.63 1h50A1 ARG 324 HD2 0.21 0.03 0.04 -0.04 3.22 3.46 1h50A1 ARG 324 HD3 0.22 0.04 0.04 -0.04 3.22 3.48 1h50A1 ASP 325 H 0.06 -0.01 -0.24 -0.55 8.40 7.65 1h50A1 ASP 325 HA -0.10 0.13 0.37 -0.75 4.63 4.28 1h50A1 ASP 325 HB2 -0.11 -0.07 -0.04 -0.04 2.71 2.44 1h50A1 ASP 325 HB3 -0.28 0.09 -0.05 -0.04 2.70 2.42 1h50A1 TYR 326 H 0.10 0.17 -0.51 -0.55 8.29 7.50 1h50A1 TYR 326 HA -0.08 0.19 0.50 -0.75 4.56 4.41 1h50A1 TYR 326 HB2 0.02 0.06 0.07 -0.04 3.06 3.18 1h50A1 TYR 326 HB3 -0.05 0.06 -0.05 -0.04 2.98 2.90 1h50A1 TYR 326 HD2 0.03 0.05 0.09 -0.04 7.15 7.27 1h50A1 TYR 326 HE2 0.06 0.10 -0.14 -0.04 6.85 6.83 1h50A1 ILE 327 H -0.05 0.18 -0.20 -0.55 8.25 7.63 1h50A1 ILE 327 HA 0.02 0.10 0.36 -0.75 4.18 3.90 1h50A1 ILE 327 HB -0.27 0.03 0.14 -0.04 1.89 1.75 1h50A1 ILE 327 HG12 -0.11 0.08 -0.01 -0.04 1.49 1.41 1h50A1 ILE 327 HG13 -0.17 0.01 -0.09 -0.04 1.21 0.92 1h50A1 ILE 327 HG23 -0.09 0.00 -0.16 -0.04 0.93 0.64 1h50A1 ILE 327 HD13 -0.90 -0.03 -0.04 -0.04 0.88 -0.13 1h50A1 ALA 328 H -0.29 0.27 -0.31 -0.55 8.40 7.52 1h50A1 ALA 328 HA -2.14 0.14 0.52 -0.75 4.34 2.11 1h50A1 ALA 328 HB3 -0.31 -0.04 -0.12 -0.04 1.41 0.91 1h50A1 ASN 329 H -0.21 0.25 -0.47 -0.55 8.53 7.55 1h50A1 ASN 329 HA -0.08 0.23 0.80 -0.75 4.76 4.95 1h50A1 ASN 329 HB2 -0.26 0.10 0.12 -0.04 2.88 2.80 1h50A1 ASN 329 HB3 -0.16 -0.13 -0.08 -0.04 2.79 2.38 1h50A1 ASN 329 HD21 -0.11 0.05 -0.10 -0.04 7.03 6.83 1h50A1 ASN 329 HD22 -0.18 0.30 0.02 -0.04 7.74 7.84 1h50A1 PRO 330 HA 0.05 0.13 0.40 -0.51 4.44 4.51 1h50A1 PRO 330 HB2 0.00 0.20 -0.06 -0.04 2.28 2.38 1h50A1 PRO 330 HB3 -0.01 0.07 -0.01 -0.04 2.02 2.02 1h50A1 PRO 330 HG2 0.01 -0.20 -0.07 -0.04 2.03 1.73 1h50A1 PRO 330 HG3 0.04 0.23 -0.07 -0.04 2.03 2.18 1h50A1 PRO 330 HD2 0.02 0.18 -0.06 -0.04 3.68 3.78 1h50A1 PRO 330 HD3 0.05 0.20 -0.16 -0.04 3.65 3.70 1h50A1 ASP 331 H -0.03 0.14 -0.27 -0.55 8.40 7.69 1h50A1 ASP 331 HA 0.02 0.23 0.76 -0.75 4.63 4.89 1h50A1 ASP 331 HB2 -0.02 -0.07 0.19 -0.04 2.71 2.77 1h50A1 ASP 331 HB3 -0.00 0.13 0.07 -0.04 2.70 2.85 1h50A1 LEU 332 H -0.21 0.56 -0.52 -0.55 8.37 7.66 1h50A1 LEU 332 HA -0.23 0.01 0.25 -0.75 4.35 3.62 1h50A1 LEU 332 HB2 -0.75 0.31 0.02 -0.04 1.64 1.18 1h50A1 LEU 332 HB3 -0.91 0.02 -0.03 -0.04 1.64 0.68 1h50A1 LEU 332 HG -0.42 -0.05 -0.22 -0.04 1.64 0.91 1h50A1 LEU 332 HD13 -0.36 0.00 -0.05 -0.04 0.93 0.47 1h50A1 LEU 332 HD23 -0.77 -0.01 -0.21 -0.04 0.89 -0.14 1h50A1 VAL 333 H -0.00 0.20 -0.32 -0.55 8.24 7.57 1h50A1 VAL 333 HA 0.16 0.02 0.32 -0.75 4.13 3.88 1h50A1 VAL 333 HB 0.09 -0.02 -0.01 -0.04 2.12 2.13 1h50A1 VAL 333 HG13 0.18 0.03 -0.16 -0.04 0.97 0.99 1h50A1 VAL 333 HG23 0.21 0.07 -0.05 -0.04 0.95 1.14 1h50A1 ALA 334 H -0.01 0.14 -0.19 -0.55 8.40 7.80 1h50A1 ALA 334 HA -0.09 0.08 0.36 -0.75 4.34 3.94 1h50A1 ALA 334 HB3 -0.04 0.03 0.08 -0.04 1.41 1.45 1h50A1 ARG 335 H -0.07 0.47 -0.20 -0.55 8.46 8.11 1h50A1 ARG 335 HA -0.06 0.01 0.39 -0.75 4.34 3.93 1h50A1 ARG 335 HB2 -0.10 0.03 0.03 -0.04 1.90 1.82 1h50A1 ARG 335 HB3 -0.07 0.09 -0.16 -0.04 1.80 1.62 1h50A1 ARG 335 HG2 -0.05 0.02 -0.07 -0.04 1.67 1.53 1h50A1 ARG 335 HG3 -0.06 -0.02 -0.05 -0.04 1.67 1.50 1h50A1 ARG 335 HD2 -0.10 -0.06 -0.21 -0.04 3.22 2.81 1h50A1 ARG 335 HD3 -0.07 0.07 -0.06 -0.04 3.22 3.11 1h50A1 LEU 336 H -0.04 0.67 -0.09 -0.55 8.37 8.37 1h50A1 LEU 336 HA 0.00 0.02 0.47 -0.75 4.35 4.09 1h50A1 LEU 336 HB2 0.23 0.14 0.09 -0.04 1.64 2.07 1h50A1 LEU 336 HB3 0.21 -0.11 0.00 -0.04 1.64 1.70 1h50A1 LEU 336 HG -0.17 0.19 0.02 -0.04 1.64 1.64 1h50A1 LEU 336 HD13 -0.31 -0.04 -0.08 -0.04 0.93 0.46 1h50A1 LEU 336 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 1h50A1 GLN 337 H -0.13 0.50 -0.21 -0.55 8.47 8.09 1h50A1 GLN 337 HA -0.69 0.05 0.39 -0.75 4.36 3.36 1h50A1 GLN 337 HB2 -1.05 0.01 0.06 -0.04 2.15 1.14 1h50A1 GLN 337 HB3 -0.35 0.03 0.12 -0.04 2.02 1.78 1h50A1 GLN 337 HG2 -0.35 -0.02 -0.11 -0.04 2.40 1.88 1h50A1 GLN 337 HG3 -0.80 0.04 0.06 -0.04 2.39 1.65 1h50A1 GLN 337 HE21 -0.14 0.04 0.01 -0.04 6.97 6.83 1h50A1 GLN 337 HE22 -0.36 0.04 0.01 -0.04 7.69 7.34 1h50A1 LYS 338 H -0.12 0.45 -0.16 -0.55 8.42 8.03 1h50A1 LYS 338 HA -0.09 0.13 0.63 -0.75 4.32 4.24 1h50A1 LYS 338 HB2 -0.06 0.01 0.08 -0.04 1.87 1.85 1h50A1 LYS 338 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.69 1h50A1 LYS 338 HG2 -0.07 -0.01 -0.00 -0.04 1.46 1.33 1h50A1 LYS 338 HG3 -0.10 0.07 0.03 -0.04 1.46 1.42 1h50A1 LYS 338 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.49 1h50A1 LYS 338 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.55 1h50A1 LYS 338 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1h50A1 LYS 338 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1h50A1 LYS 339 H -0.04 0.17 -0.53 -0.55 8.42 7.46 1h50A1 LYS 339 HA -0.01 -0.04 0.31 -0.75 4.32 3.83 1h50A1 LYS 339 HB2 -0.02 0.19 0.12 -0.04 1.87 2.13 1h50A1 LYS 339 HB3 -0.01 -0.15 0.18 -0.04 1.79 1.78 1h50A1 LYS 339 HG2 -0.01 0.19 -0.40 -0.04 1.46 1.19 1h50A1 LYS 339 HG3 0.00 -0.08 -0.07 -0.04 1.46 1.27 1h50A1 LYS 339 HD2 0.02 -0.16 0.02 -0.04 1.69 1.53 1h50A1 LYS 339 HD3 0.03 0.10 0.06 -0.04 1.68 1.82 1h50A1 LYS 339 HE2 0.04 -0.07 0.03 -0.04 2.99 2.95 1h50A1 LYS 339 HE3 0.08 -0.21 0.01 -0.04 2.99 2.82 1h50A1 ALA 340 H -0.04 0.47 -0.01 -0.55 8.40 8.27 1h50A1 ALA 340 HA -0.02 0.09 0.59 -0.75 4.34 4.24 1h50A1 ALA 340 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 1h50A1 GLU 341 H -0.02 0.07 0.11 -0.55 8.60 8.21 1h50A1 GLU 341 HA -0.02 0.06 0.46 -0.75 4.29 4.03 1h50A1 GLU 341 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1h50A1 GLU 341 HB3 -0.01 0.08 0.04 -0.04 1.99 2.06 1h50A1 GLU 341 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 1h50A1 GLU 341 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 1h50A1 LEU 342 H -0.02 0.08 0.12 -0.55 8.37 7.99 1h50A1 LEU 342 HA -0.04 0.17 0.75 -0.75 4.35 4.48 1h50A1 LEU 342 HB2 -0.04 -0.04 -0.02 -0.04 1.64 1.50 1h50A1 LEU 342 HB3 -0.07 0.06 0.02 -0.04 1.64 1.61 1h50A1 LEU 342 HG -0.06 -0.02 -0.06 -0.04 1.64 1.46 1h50A1 LEU 342 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1h50A1 LEU 342 HD23 -0.11 0.04 -0.25 -0.04 0.89 0.52 1h50A1 ASN 343 H -0.01 0.15 0.05 -0.55 8.53 8.17 1h50A1 ASN 343 HA 0.05 0.05 0.46 -0.75 4.76 4.58 1h50A1 ASN 343 HB2 0.09 0.20 0.09 -0.04 2.88 3.21 1h50A1 ASN 343 HB3 0.23 0.03 0.07 -0.04 2.79 3.08 1h50A1 ASN 343 HD21 0.07 0.46 0.09 -0.04 7.03 7.61 1h50A1 ASN 343 HD22 0.09 0.47 0.24 -0.04 7.74 8.50 1h50A1 PRO 344 HA 0.06 0.01 0.51 -0.51 4.44 4.51 1h50A1 PRO 344 HB2 0.07 0.06 -0.00 -0.04 2.28 2.36 1h50A1 PRO 344 HB3 0.05 -0.00 0.09 -0.04 2.02 2.12 1h50A1 PRO 344 HG2 0.09 0.02 0.05 -0.04 2.03 2.15 1h50A1 PRO 344 HG3 0.05 0.01 0.06 -0.04 2.03 2.10 1h50A1 PRO 344 HD2 0.08 0.09 0.23 -0.04 3.68 4.03 1h50A1 PRO 344 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 1h50A1 GLN 345 H 0.09 0.04 0.14 -0.55 8.47 8.20 1h50A1 GLN 345 HA 0.25 0.18 0.56 -0.75 4.36 4.60 1h50A1 GLN 345 HB2 0.13 -0.05 0.08 -0.04 2.15 2.27 1h50A1 GLN 345 HB3 0.31 -0.03 -0.02 -0.04 2.02 2.24 1h50A1 GLN 345 HG2 0.07 0.11 -0.06 -0.04 2.40 2.48 1h50A1 GLN 345 HG3 0.06 0.06 -0.05 -0.04 2.39 2.42 1h50A1 GLN 345 HE21 0.06 -0.11 -0.14 -0.04 6.97 6.73 1h50A1 GLN 345 HE22 0.01 0.10 -0.24 -0.04 7.69 7.52 1h50A1 ARG 346 H 0.39 0.24 -0.02 -0.55 8.46 8.52 1h50A1 ARG 346 HA 0.00 0.17 0.81 -0.75 4.34 4.57 1h50A1 ARG 346 HB2 0.16 0.06 0.14 -0.04 1.90 2.22 1h50A1 ARG 346 HB3 0.01 -0.08 0.09 -0.04 1.80 1.78 1h50A1 ARG 346 HG2 0.02 -0.00 -0.07 -0.04 1.67 1.58 1h50A1 ARG 346 HG3 0.11 0.11 -0.39 -0.04 1.67 1.46 1h50A1 ARG 346 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.03 1h50A1 ARG 346 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.08 1h50A1 PRO 347 HA -2.62 0.09 0.39 -0.51 4.44 1.78 1h50A1 PRO 347 HB2 -0.28 0.03 -0.00 -0.04 2.28 1.99 1h50A1 PRO 347 HB3 -0.52 0.03 0.07 -0.04 2.02 1.56 1h50A1 PRO 347 HG2 -0.12 0.06 0.01 -0.04 2.03 1.93 1h50A1 PRO 347 HG3 -0.25 0.01 -0.02 -0.04 2.03 1.74 1h50A1 PRO 347 HD2 -0.13 0.11 0.08 -0.04 3.68 3.70 1h50A1 PRO 347 HD3 -0.07 0.26 -0.54 -0.04 3.65 3.26 1h50A1 GLU 348 H -0.17 0.10 -0.31 -0.55 8.60 7.67 1h50A1 GLU 348 HA -0.06 0.05 0.37 -0.75 4.29 3.90 1h50A1 GLU 348 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 1h50A1 GLU 348 HB3 -0.05 -0.04 0.06 -0.04 1.99 1.93 1h50A1 GLU 348 HG2 -0.03 0.08 -0.17 -0.04 2.34 2.18 1h50A1 GLU 348 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.18 1h50A1 SER 349 H -0.06 0.37 -0.38 -0.55 8.46 7.84 1h50A1 SER 349 HA 0.05 0.25 0.84 -0.75 4.49 4.89 1h50A1 SER 349 HB2 0.08 0.21 0.15 -0.04 3.95 4.35 1h50A1 SER 349 HB3 0.03 -0.12 -0.09 -0.04 3.93 3.71 1h50A1 PHE 350 H 0.05 0.36 -0.19 -0.55 8.34 8.00 1h50A1 PHE 350 HA -0.07 0.10 0.48 -0.75 4.62 4.38 1h50A1 PHE 350 HB2 -0.20 0.03 0.16 -0.04 3.15 3.10 1h50A1 PHE 350 HB3 -0.55 -0.03 0.00 -0.04 3.06 2.44 1h50A1 PHE 350 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.24 1h50A1 PHE 350 HE2 0.05 -0.05 -0.10 -0.04 7.38 7.24 1h50A1 PHE 350 HZ 0.03 -0.06 -0.06 -0.04 7.32 7.19 1h50A1 TYR 351 H 0.20 0.07 -0.12 -0.55 8.29 7.89 1h50A1 TYR 351 HA 0.07 0.21 0.84 -0.75 4.56 4.91 1h50A1 TYR 351 HB2 0.10 -0.03 0.03 -0.04 3.06 3.12 1h50A1 TYR 351 HB3 0.10 -0.03 -0.12 -0.04 2.98 2.88 1h50A1 TYR 351 HD2 0.11 -0.01 -0.14 -0.04 7.15 7.07 1h50A1 TYR 351 HE2 0.12 -0.07 -0.04 -0.04 6.85 6.82 1h50A1 GLY 352 H 0.09 0.46 0.06 -0.55 8.43 8.49 1h50A1 GLY 352 HA2 0.01 0.30 0.41 -0.51 4.01 4.22 1h50A1 GLY 352 HA3 0.06 -0.13 0.50 -0.51 4.01 3.93 1h50A1 GLY 353 H -0.01 0.07 0.23 -0.55 8.43 8.17 1h50A1 GLY 353 HA2 -0.02 -0.08 0.34 -0.51 4.01 3.74 1h50A1 GLY 353 HA3 -0.02 0.19 0.66 -0.51 4.01 4.33 1h50A1 GLY 354 H -0.03 0.09 0.07 -0.55 8.43 8.01 1h50A1 GLY 354 HA2 -0.09 0.25 0.84 -0.51 4.01 4.51 1h50A1 GLY 354 HA3 -0.03 -0.12 0.37 -0.51 4.01 3.72 1h50A1 ALA 355 H 0.02 0.11 0.13 -0.55 8.40 8.11 1h50A1 ALA 355 HA 0.17 0.08 0.39 -0.75 4.34 4.23 1h50A1 ALA 355 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1h50A1 GLU 356 H 0.02 0.01 -0.14 -0.55 8.60 7.93 1h50A1 GLU 356 HA -0.01 0.00 0.44 -0.75 4.29 3.96 1h50A1 GLU 356 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.10 1h50A1 GLU 356 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.01 1h50A1 GLU 356 HG2 -0.02 0.07 -0.25 -0.04 2.34 2.10 1h50A1 GLU 356 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.26 1h50A1 GLY 357 H -0.10 0.07 0.20 -0.55 8.43 8.05 1h50A1 GLY 357 HA2 -0.17 -0.02 0.29 -0.51 4.01 3.59 1h50A1 GLY 357 HA3 0.07 0.11 0.49 -0.51 4.01 4.16 1h50A1 TYR 358 H 0.13 0.14 -0.10 -0.55 8.29 7.91 1h50A1 TYR 358 HA 0.10 0.26 0.91 -0.75 4.56 5.08 1h50A1 TYR 358 HB2 -0.03 0.26 -0.25 -0.04 3.06 3.00 1h50A1 TYR 358 HB3 -0.02 -0.18 0.13 -0.04 2.98 2.87 1h50A1 TYR 358 HD2 -0.19 0.01 -0.06 -0.04 7.15 6.87 1h50A1 TYR 358 HE2 -0.64 -0.09 -0.23 -0.04 6.85 5.85 1h50A1 THR 359 H 0.14 0.38 0.26 -0.55 8.28 8.51 1h50A1 THR 359 HA 0.03 0.28 0.77 -0.75 4.39 4.71 1h50A1 THR 359 HB 0.03 0.03 0.13 -0.04 4.32 4.47 1h50A1 THR 359 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.09 1h50A1 ASP 360 H 0.06 -0.02 -0.23 -0.55 8.40 7.67 1h50A1 ASP 360 HA -0.02 0.09 0.41 -0.75 4.63 4.36 1h50A1 ASP 360 HB2 -0.07 -0.13 0.26 -0.04 2.71 2.72 1h50A1 ASP 360 HB3 -0.37 0.13 -0.09 -0.04 2.70 2.33 1h50A1 TYR 361 H 0.21 0.16 -0.27 -0.55 8.29 7.84 1h50A1 TYR 361 HA 0.02 0.09 0.62 -0.75 4.56 4.54 1h50A1 TYR 361 HB2 0.03 0.02 -0.02 -0.04 3.06 3.05 1h50A1 TYR 361 HB3 0.02 0.30 -0.02 -0.04 2.98 3.24 1h50A1 TYR 361 HD2 0.06 0.07 -0.05 -0.04 7.15 7.18 1h50A1 TYR 361 HE2 0.11 0.26 -0.11 -0.04 6.85 7.07 1h50A1 PRO 362 HA 0.04 0.07 0.54 -0.51 4.44 4.58 1h50A1 PRO 362 HB2 0.02 0.15 0.05 -0.04 2.28 2.46 1h50A1 PRO 362 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1h50A1 PRO 362 HG2 0.05 0.01 0.03 -0.04 2.03 2.07 1h50A1 PRO 362 HG3 0.03 -0.02 0.07 -0.04 2.03 2.07 1h50A1 PRO 362 HD2 0.11 0.05 0.26 -0.04 3.68 4.06 1h50A1 PRO 362 HD3 0.02 0.24 0.29 -0.04 3.65 4.16 1h50A1 SER 363 H 0.02 0.10 0.18 -0.55 8.46 8.21 1h50A1 SER 363 HA 0.00 0.08 0.68 -0.75 4.49 4.49 1h50A1 SER 363 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1h50A1 SER 363 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 1h50A1 LEU 364 H -0.01 0.12 0.03 -0.55 8.37 7.96 1h50A1 LEU 364 HA -0.01 0.12 0.16 -0.75 4.35 3.87 1h50A1 LEU 364 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1h50A1 LEU 364 HB3 -0.02 0.03 0.03 -0.04 1.64 1.65 1h50A1 LEU 364 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 1h50A1 LEU 364 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1h50A1 LEU 364 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.72