============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 19 1.000 63.199 41.676 15.127 -99.200 -91.000 TYR 27 0.840 57.639 34.939 18.423 -99.200 -91.000 TYR 38 0.840 83.736 28.090 -6.710 -99.200 -91.000 TRP 45 1.040 79.904 26.917 2.473 -99.200 -91.000 TRP6 45 1.020 77.983 25.674 3.079 -99.200 -91.000 HIS 67 0.900 67.555 29.308 -7.360 -99.200 -91.000 HIS 68 0.900 63.549 33.004 -11.579 -99.200 -91.000 TYR 82 0.840 86.334 37.417 -7.829 -99.200 -91.000 HIS 87 0.900 79.892 45.307 -15.788 -99.200 -91.000 HIS 91 0.900 77.454 47.530 -13.011 -99.200 -91.000 TYR 108 0.840 85.487 39.209 -3.216 -99.200 -91.000 TRP 111 1.040 89.992 35.674 -6.259 -99.200 -91.000 TRP6 111 1.020 90.782 37.363 -4.793 -99.200 -91.000 TYR 120 0.840 92.963 36.861 8.244 -99.200 -91.000 TYR 126 0.840 96.492 47.167 9.760 -99.200 -91.000 TYR 134 0.840 75.821 41.420 23.383 -99.200 -91.000 TYR 151 0.840 74.592 42.711 27.460 -99.200 -91.000 PHE 156 1.000 80.522 40.826 24.610 -99.200 -91.000 TRP 196 1.040 66.824 62.347 17.430 -99.200 -91.000 TRP6 196 1.020 69.034 61.815 18.080 -99.200 -91.000 HIS 223 0.900 64.641 60.106 4.870 -99.200 -91.000 PHE 248 1.000 71.457 51.152 1.439 -99.200 -91.000 PHE 254 1.000 83.728 61.092 -5.583 -99.200 -91.000 HIS 309 0.900 87.819 35.389 6.739 -99.200 -91.000 PHE 310 1.000 85.445 45.167 3.515 -99.200 -91.000 PHE 320 1.000 86.965 45.941 13.637 -99.200 -91.000 PHE 322 1.000 81.819 42.351 11.997 -99.200 -91.000 PHE 333 1.000 75.827 28.502 8.108 -99.200 -91.000 TYR 339 0.840 81.345 36.135 17.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jpmD1 MET 1 HA 0.05 -0.10 0.23 -0.75 4.52 3.94 1jpmD1 MET 1 HB2 -0.02 0.09 0.07 -0.04 2.15 2.25 1jpmD1 MET 1 HB3 0.03 -0.13 0.15 -0.04 2.03 2.04 1jpmD1 MET 1 HG2 -0.13 0.06 -0.05 -0.04 2.63 2.46 1jpmD1 MET 1 HG3 -0.01 -0.04 -0.19 -0.04 2.56 2.28 1jpmD1 MET 1 HE3 -0.41 0.00 -0.05 -0.04 2.10 1.60 1jpmD1 LYS 2 H 0.11 0.03 0.16 -0.55 8.42 8.17 1jpmD1 LYS 2 HA 0.12 0.34 1.08 -0.75 4.32 5.12 1jpmD1 LYS 2 HB2 0.06 -0.09 0.04 -0.04 1.87 1.84 1jpmD1 LYS 2 HB3 0.04 0.10 -0.15 -0.04 1.79 1.74 1jpmD1 LYS 2 HG2 0.05 0.07 -0.38 -0.04 1.46 1.16 1jpmD1 LYS 2 HG3 0.05 -0.04 -0.26 -0.04 1.46 1.18 1jpmD1 LYS 2 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 1jpmD1 LYS 2 HD3 0.03 0.06 -0.06 -0.04 1.68 1.67 1jpmD1 LYS 2 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1jpmD1 LYS 2 HE3 0.03 0.12 -0.01 -0.04 2.99 3.08 1jpmD1 ILE 3 H 0.06 0.63 0.23 -0.55 8.25 8.62 1jpmD1 ILE 3 HA -0.26 0.08 0.63 -0.75 4.18 3.88 1jpmD1 ILE 3 HB -0.04 0.13 0.23 -0.04 1.89 2.17 1jpmD1 ILE 3 HG12 -0.22 -0.05 -0.09 -0.04 1.49 1.09 1jpmD1 ILE 3 HG13 0.10 0.07 0.01 -0.04 1.21 1.35 1jpmD1 ILE 3 HG23 -0.19 -0.02 -0.23 -0.04 0.93 0.45 1jpmD1 ILE 3 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 1jpmD1 ILE 4 H -0.15 0.62 0.44 -0.55 8.25 8.61 1jpmD1 ILE 4 HA -0.04 0.19 1.05 -0.75 4.18 4.63 1jpmD1 ILE 4 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1jpmD1 ILE 4 HG12 -0.05 0.03 -0.27 -0.04 1.49 1.16 1jpmD1 ILE 4 HG13 -0.06 0.01 -0.28 -0.04 1.21 0.85 1jpmD1 ILE 4 HG23 0.00 0.01 -0.20 -0.04 0.93 0.70 1jpmD1 ILE 4 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 1jpmD1 ARG 5 H -0.16 0.30 0.30 -0.55 8.46 8.35 1jpmD1 ARG 5 HA -0.07 0.14 0.65 -0.75 4.34 4.31 1jpmD1 ARG 5 HB2 -0.06 0.13 -0.21 -0.04 1.90 1.72 1jpmD1 ARG 5 HB3 -0.09 -0.08 0.03 -0.04 1.80 1.61 1jpmD1 ARG 5 HG2 -0.07 -0.02 -0.23 -0.04 1.67 1.31 1jpmD1 ARG 5 HG3 -0.04 0.05 0.05 -0.04 1.67 1.68 1jpmD1 ARG 5 HD2 -0.06 -0.04 -0.09 -0.04 3.22 2.99 1jpmD1 ARG 5 HD3 -0.04 -0.01 -0.07 -0.04 3.22 3.05 1jpmD1 ILE 6 H -0.06 0.29 0.14 -0.55 8.25 8.07 1jpmD1 ILE 6 HA -0.14 0.24 1.03 -0.75 4.18 4.55 1jpmD1 ILE 6 HB -0.08 0.01 0.09 -0.04 1.89 1.87 1jpmD1 ILE 6 HG12 -0.15 0.04 -0.08 -0.04 1.49 1.26 1jpmD1 ILE 6 HG13 -0.11 -0.09 -0.48 -0.04 1.21 0.48 1jpmD1 ILE 6 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.54 1jpmD1 ILE 6 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.65 1jpmD1 GLU 7 H -0.12 0.61 0.33 -0.55 8.60 8.88 1jpmD1 GLU 7 HA 0.03 0.19 0.99 -0.75 4.29 4.74 1jpmD1 GLU 7 HB2 -0.08 -0.01 0.04 -0.04 2.09 2.00 1jpmD1 GLU 7 HB3 -0.01 0.03 0.09 -0.04 1.99 2.05 1jpmD1 GLU 7 HG2 -0.02 0.07 -0.10 -0.04 2.34 2.25 1jpmD1 GLU 7 HG3 -0.06 -0.12 -0.41 -0.04 2.34 1.70 1jpmD1 THR 8 H 0.08 0.26 0.25 -0.55 8.28 8.32 1jpmD1 THR 8 HA -0.01 0.43 1.10 -0.75 4.39 5.15 1jpmD1 THR 8 HB 0.02 -0.06 0.04 -0.04 4.32 4.28 1jpmD1 THR 8 HG23 -0.24 -0.01 -0.25 -0.04 1.22 0.68 1jpmD1 SER 9 H 0.06 0.47 0.40 -0.55 8.46 8.84 1jpmD1 SER 9 HA 0.05 0.12 0.68 -0.75 4.49 4.59 1jpmD1 SER 9 HB2 0.05 0.04 0.08 -0.04 3.95 4.09 1jpmD1 SER 9 HB3 0.05 0.10 -0.11 -0.04 3.93 3.93 1jpmD1 ARG 10 H 0.04 0.23 0.21 -0.55 8.46 8.38 1jpmD1 ARG 10 HA 0.06 0.24 1.18 -0.75 4.34 5.06 1jpmD1 ARG 10 HB2 0.03 0.02 0.11 -0.04 1.90 2.02 1jpmD1 ARG 10 HB3 0.04 0.03 0.05 -0.04 1.80 1.87 1jpmD1 ARG 10 HG2 0.04 -0.00 -0.10 -0.04 1.67 1.57 1jpmD1 ARG 10 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.60 1jpmD1 ARG 10 HD2 0.03 0.05 -0.02 -0.04 3.22 3.23 1jpmD1 ARG 10 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.15 1jpmD1 ILE 11 H 0.06 0.46 0.38 -0.55 8.25 8.60 1jpmD1 ILE 11 HA 0.02 0.24 0.94 -0.75 4.18 4.63 1jpmD1 ILE 11 HB 0.01 -0.00 0.01 -0.04 1.89 1.87 1jpmD1 ILE 11 HG12 0.11 0.08 0.02 -0.04 1.49 1.66 1jpmD1 ILE 11 HG13 0.08 -0.02 -0.13 -0.04 1.21 1.10 1jpmD1 ILE 11 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 1jpmD1 ILE 11 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.86 1jpmD1 ALA 12 H 0.01 0.26 0.05 -0.55 8.40 8.18 1jpmD1 ALA 12 HA 0.03 0.21 0.72 -0.75 4.34 4.55 1jpmD1 ALA 12 HB3 0.02 0.01 -0.06 -0.04 1.41 1.33 1jpmD1 VAL 13 H 0.03 0.57 0.16 -0.55 8.24 8.45 1jpmD1 VAL 13 HA 0.01 0.23 0.88 -0.75 4.13 4.49 1jpmD1 VAL 13 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 1jpmD1 VAL 13 HG13 0.02 0.08 0.01 -0.04 0.97 1.04 1jpmD1 VAL 13 HG23 0.03 -0.03 -0.06 -0.04 0.95 0.85 1jpmD1 PRO 14 HA 0.03 0.16 0.65 -0.51 4.44 4.78 1jpmD1 PRO 14 HB2 0.03 0.15 0.02 -0.04 2.28 2.44 1jpmD1 PRO 14 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1jpmD1 PRO 14 HG2 0.01 -0.09 0.14 -0.04 2.03 2.05 1jpmD1 PRO 14 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1jpmD1 PRO 14 HD2 0.01 0.02 0.29 -0.04 3.68 3.96 1jpmD1 PRO 14 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1jpmD1 LEU 15 H 0.03 0.65 0.35 -0.55 8.37 8.85 1jpmD1 LEU 15 HA 0.03 0.15 0.66 -0.75 4.35 4.44 1jpmD1 LEU 15 HB2 -0.02 0.02 -0.13 -0.04 1.64 1.47 1jpmD1 LEU 15 HB3 0.04 0.02 -0.11 -0.04 1.64 1.55 1jpmD1 LEU 15 HG -0.01 -0.11 -0.32 -0.04 1.64 1.16 1jpmD1 LEU 15 HD13 -0.18 0.01 -0.28 -0.04 0.93 0.45 1jpmD1 LEU 15 HD23 0.09 0.00 -0.13 -0.04 0.89 0.82 1jpmD1 THR 16 H 0.03 0.75 0.24 -0.55 8.28 8.75 1jpmD1 THR 16 HA 0.03 0.04 0.38 -0.75 4.39 4.09 1jpmD1 THR 16 HB 0.04 -0.02 0.01 -0.04 4.32 4.30 1jpmD1 THR 16 HG23 0.02 -0.01 -0.39 -0.04 1.22 0.80 1jpmD1 LYS 17 H 0.04 0.05 -0.32 -0.55 8.42 7.64 1jpmD1 LYS 17 HA 0.03 0.19 0.65 -0.75 4.32 4.43 1jpmD1 LYS 17 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 1jpmD1 LYS 17 HB3 0.04 0.08 -0.12 -0.04 1.79 1.75 1jpmD1 LYS 17 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 1jpmD1 LYS 17 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 1jpmD1 LYS 17 HD2 0.06 0.04 -0.09 -0.04 1.69 1.66 1jpmD1 LYS 17 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1jpmD1 LYS 17 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 1jpmD1 LYS 17 HE3 0.05 0.06 -0.03 -0.04 2.99 3.03 1jpmD1 PRO 18 HA -0.25 0.03 0.55 -0.51 4.44 4.25 1jpmD1 PRO 18 HB2 -0.70 -0.02 -0.03 -0.04 2.28 1.49 1jpmD1 PRO 18 HB3 -0.40 -0.05 0.20 -0.04 2.02 1.73 1jpmD1 PRO 18 HG2 -0.09 -0.01 0.04 -0.04 2.03 1.92 1jpmD1 PRO 18 HG3 0.04 0.02 0.04 -0.04 2.03 2.08 1jpmD1 PRO 18 HD2 0.02 0.13 0.16 -0.04 3.68 3.95 1jpmD1 PRO 18 HD3 0.04 0.23 0.01 -0.04 3.65 3.88 1jpmD1 PHE 19 H -0.69 0.33 0.35 -0.55 8.34 7.77 1jpmD1 PHE 19 HA -0.09 0.19 0.88 -0.75 4.62 4.85 1jpmD1 PHE 19 HB2 -0.06 0.01 0.11 -0.04 3.15 3.17 1jpmD1 PHE 19 HB3 -0.06 0.12 -0.07 -0.04 3.06 3.00 1jpmD1 PHE 19 HD2 -0.05 0.12 -0.27 -0.04 7.28 7.04 1jpmD1 PHE 19 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.20 1jpmD1 PHE 19 HZ -0.02 -0.05 -0.00 -0.04 7.32 7.20 1jpmD1 LYS 20 H 0.13 0.19 0.21 -0.55 8.42 8.39 1jpmD1 LYS 20 HA -0.01 0.12 1.15 -0.75 4.32 4.83 1jpmD1 THR 21 H 0.04 0.63 0.40 -0.55 8.28 8.81 1jpmD1 THR 21 HA 0.08 0.22 0.86 -0.75 4.39 4.80 1jpmD1 THR 21 HB 0.06 -0.06 0.18 -0.04 4.32 4.46 1jpmD1 THR 21 HG23 0.19 0.03 -0.08 -0.04 1.22 1.32 1jpmD1 ALA 22 H 0.03 0.14 0.14 -0.55 8.40 8.16 1jpmD1 ALA 22 HA 0.02 0.16 0.39 -0.75 4.34 4.16 1jpmD1 ALA 22 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1jpmD1 LEU 23 H 0.02 -0.21 -0.70 -0.55 8.37 6.93 1jpmD1 LEU 23 HA 0.02 0.25 0.82 -0.75 4.35 4.68 1jpmD1 LEU 23 HB2 0.02 -0.11 -0.06 -0.04 1.64 1.45 1jpmD1 LEU 23 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1jpmD1 LEU 23 HG 0.02 -0.09 -0.41 -0.04 1.64 1.11 1jpmD1 LEU 23 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 1jpmD1 LEU 23 HD23 0.01 0.08 0.09 -0.04 0.89 1.04 1jpmD1 ARG 24 H 0.02 -0.07 0.09 -0.55 8.46 7.95 1jpmD1 ARG 24 HA 0.01 0.23 0.62 -0.75 4.34 4.45 1jpmD1 ARG 24 HB2 0.02 -0.03 0.17 -0.04 1.90 2.01 1jpmD1 ARG 24 HB3 0.01 0.12 -0.18 -0.04 1.80 1.72 1jpmD1 ARG 24 HG2 0.01 -0.10 -0.14 -0.04 1.67 1.40 1jpmD1 ARG 24 HG3 -0.01 -0.04 -0.36 -0.04 1.67 1.21 1jpmD1 ARG 24 HD2 0.00 0.14 -0.09 -0.04 3.22 3.24 1jpmD1 ARG 24 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1jpmD1 THR 25 H 0.01 0.24 0.17 -0.55 8.28 8.15 1jpmD1 THR 25 HA -0.14 0.15 0.92 -0.75 4.39 4.56 1jpmD1 VAL 26 H -0.42 0.84 0.37 -0.55 8.24 8.48 1jpmD1 VAL 26 HA -0.21 0.06 0.87 -0.75 4.13 4.10 1jpmD1 VAL 26 HB -1.48 0.03 0.21 -0.04 2.12 0.84 1jpmD1 VAL 26 HG13 -0.31 -0.03 -0.01 -0.04 0.97 0.58 1jpmD1 VAL 26 HG23 -0.14 -0.01 -0.04 -0.04 0.95 0.72 1jpmD1 TYR 27 H 0.01 0.10 0.24 -0.55 8.29 8.09 1jpmD1 TYR 27 HA -0.14 0.23 1.02 -0.75 4.56 4.92 1jpmD1 TYR 27 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.00 1jpmD1 TYR 27 HB3 -0.06 0.04 0.10 -0.04 2.98 3.02 1jpmD1 TYR 27 HD2 -0.06 0.04 -0.01 -0.04 7.15 7.08 1jpmD1 TYR 27 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.74 1jpmD1 THR 28 H -0.03 0.04 0.15 -0.55 8.28 7.89 1jpmD1 THR 28 HA 0.01 0.26 1.03 -0.75 4.39 4.94 1jpmD1 THR 28 HB 0.02 -0.01 -0.36 -0.04 4.32 3.93 1jpmD1 THR 28 HG23 0.04 0.00 -0.32 -0.04 1.22 0.90 1jpmD1 ALA 29 H 0.03 0.95 0.22 -0.55 8.40 9.06 1jpmD1 ALA 29 HA 0.05 0.08 0.74 -0.75 4.34 4.46 1jpmD1 ALA 29 HB3 0.06 0.01 -0.00 -0.04 1.41 1.43 1jpmD1 GLU 30 H 0.05 0.17 0.20 -0.55 8.60 8.47 1jpmD1 GLU 30 HA 0.05 0.37 1.06 -0.75 4.29 5.01 1jpmD1 GLU 30 HB2 0.04 -0.07 0.13 -0.04 2.09 2.14 1jpmD1 GLU 30 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 1jpmD1 GLU 30 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 1jpmD1 GLU 30 HG3 0.02 0.03 -0.12 -0.04 2.34 2.23 1jpmD1 SER 31 H 0.06 0.48 0.37 -0.55 8.46 8.83 1jpmD1 SER 31 HA 0.06 0.08 0.61 -0.75 4.49 4.48 1jpmD1 SER 31 HB2 0.07 -0.12 -0.33 -0.04 3.95 3.54 1jpmD1 SER 31 HB3 0.07 0.15 -0.30 -0.04 3.93 3.81 1jpmD1 VAL 32 H 0.05 0.80 0.35 -0.55 8.24 8.89 1jpmD1 VAL 32 HA 0.06 0.22 0.96 -0.75 4.13 4.61 1jpmD1 VAL 32 HB 0.03 -0.02 0.13 -0.04 2.12 2.21 1jpmD1 VAL 32 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1jpmD1 VAL 32 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 1jpmD1 ILE 33 H 0.09 0.84 0.43 -0.55 8.25 9.06 1jpmD1 ILE 33 HA 0.16 0.19 1.06 -0.75 4.18 4.83 1jpmD1 ILE 33 HB 0.19 -0.02 0.09 -0.04 1.89 2.11 1jpmD1 ILE 33 HG12 0.18 0.02 -0.15 -0.04 1.49 1.50 1jpmD1 ILE 33 HG13 0.33 0.01 -0.12 -0.04 1.21 1.39 1jpmD1 ILE 33 HG23 0.46 0.02 -0.15 -0.04 0.93 1.22 1jpmD1 ILE 33 HD13 0.33 -0.01 -0.17 -0.04 0.88 0.99 1jpmD1 VAL 34 H 0.09 0.63 0.26 -0.55 8.24 8.67 1jpmD1 VAL 34 HA -0.04 0.34 1.08 -0.75 4.13 4.75 1jpmD1 VAL 34 HB 0.00 -0.08 -0.05 -0.04 2.12 1.95 1jpmD1 VAL 34 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.64 1jpmD1 VAL 34 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.58 1jpmD1 ARG 35 H -0.15 0.67 0.29 -0.55 8.46 8.71 1jpmD1 ARG 35 HA -0.53 0.32 1.02 -0.75 4.34 4.40 1jpmD1 ARG 35 HB2 -0.28 -0.05 0.08 -0.04 1.90 1.61 1jpmD1 ARG 35 HB3 -0.52 0.04 -0.07 -0.04 1.80 1.21 1jpmD1 ARG 35 HG2 -1.84 0.04 -0.11 -0.04 1.67 -0.27 1jpmD1 ARG 35 HG3 -0.38 -0.08 -0.42 -0.04 1.67 0.75 1jpmD1 ARG 35 HD2 -0.42 0.05 -0.10 -0.04 3.22 2.71 1jpmD1 ARG 35 HD3 -0.21 -0.04 -0.12 -0.04 3.22 2.81 1jpmD1 ILE 36 H -0.25 0.70 0.30 -0.55 8.25 8.46 1jpmD1 ILE 36 HA -0.23 0.28 1.14 -0.75 4.18 4.61 1jpmD1 ILE 36 HB -0.11 -0.04 0.13 -0.04 1.89 1.83 1jpmD1 ILE 36 HG12 -0.15 0.03 -0.07 -0.04 1.49 1.26 1jpmD1 ILE 36 HG13 -0.10 -0.08 -0.22 -0.04 1.21 0.76 1jpmD1 ILE 36 HG23 -0.63 0.01 -0.16 -0.04 0.93 0.11 1jpmD1 ILE 36 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 1jpmD1 THR 37 H -0.24 0.66 0.35 -0.55 8.28 8.50 1jpmD1 THR 37 HA -0.09 0.26 1.01 -0.75 4.39 4.82 1jpmD1 THR 37 HB -0.11 -0.10 0.11 -0.04 4.32 4.18 1jpmD1 THR 37 HG23 -0.02 0.05 -0.12 -0.04 1.22 1.09 1jpmD1 TYR 38 H 0.19 0.70 0.26 -0.55 8.29 8.90 1jpmD1 TYR 38 HA -0.00 0.25 1.07 -0.75 4.56 5.13 1jpmD1 TYR 38 HB2 0.01 -0.07 0.07 -0.04 3.06 3.02 1jpmD1 TYR 38 HB3 0.01 -0.04 0.08 -0.04 2.98 2.99 1jpmD1 TYR 38 HD2 0.01 0.15 -0.31 -0.04 7.15 6.96 1jpmD1 TYR 38 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1jpmD1 ASP 39 H 0.12 0.52 0.30 -0.55 8.40 8.80 1jpmD1 ASP 39 HA 0.04 0.10 0.37 -0.75 4.63 4.39 1jpmD1 ASP 39 HB2 0.03 0.05 0.10 -0.04 2.71 2.85 1jpmD1 ASP 39 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 1jpmD1 SER 40 H 0.11 0.01 -0.34 -0.55 8.46 7.68 1jpmD1 SER 40 HA 0.03 0.17 0.55 -0.75 4.49 4.48 1jpmD1 SER 40 HB2 0.01 0.08 0.12 -0.04 3.95 4.12 1jpmD1 SER 40 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1jpmD1 GLY 41 H 0.08 0.52 -0.34 -0.55 8.43 8.15 1jpmD1 GLY 41 HA2 0.05 0.03 0.29 -0.51 4.01 3.86 1jpmD1 GLY 41 HA3 0.04 0.17 0.74 -0.51 4.01 4.45 1jpmD1 ALA 42 H 0.08 -0.04 -0.35 -0.55 8.40 7.54 1jpmD1 ALA 42 HA 0.09 0.10 0.40 -0.75 4.34 4.17 1jpmD1 ALA 42 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 1jpmD1 VAL 43 H 0.16 0.20 0.20 -0.55 8.24 8.25 1jpmD1 VAL 43 HA 0.08 0.32 1.11 -0.75 4.13 4.88 1jpmD1 VAL 43 HB 0.20 0.00 0.11 -0.04 2.12 2.39 1jpmD1 VAL 43 HG13 -0.61 -0.03 -0.23 -0.04 0.97 0.05 1jpmD1 VAL 43 HG23 0.01 0.03 -0.11 -0.04 0.95 0.84 1jpmD1 GLY 44 H 0.06 0.76 0.38 -0.55 8.43 9.08 1jpmD1 GLY 44 HA2 0.24 0.07 0.92 -0.51 4.01 4.72 1jpmD1 GLY 44 HA3 0.25 0.22 0.46 -0.51 4.01 4.44 1jpmD1 TRP 45 H 0.40 0.12 0.22 -0.55 7.97 8.16 1jpmD1 TRP 45 HA 0.05 0.43 1.20 -0.75 4.62 5.55 1jpmD1 TRP 45 HB2 -0.01 -0.08 0.03 -0.04 3.23 3.13 1jpmD1 TRP 45 HB3 -0.02 -0.03 -0.01 -0.04 3.23 3.12 1jpmD1 TRP 45 HD1 0.06 0.00 -0.06 -0.04 7.22 7.18 1jpmD1 TRP 45 HE1 0.07 0.13 -0.13 -0.04 10.20 10.24 1jpmD1 TRP 45 HE3 0.19 -0.03 -0.10 -0.04 7.59 7.61 1jpmD1 TRP 45 HZ2 0.08 0.14 -0.04 -0.04 7.44 7.58 1jpmD1 TRP 45 HZ3 0.22 -0.04 -0.13 -0.04 7.13 7.13 1jpmD1 TRP 45 HH2 0.10 -0.03 -0.04 -0.04 7.19 7.18 1jpmD1 GLY 46 H 0.19 0.61 0.39 -0.55 8.43 9.07 1jpmD1 GLY 46 HA2 0.10 0.06 0.73 -0.51 4.01 4.39 1jpmD1 GLY 46 HA3 0.08 0.28 0.39 -0.51 4.01 4.25 1jpmD1 GLU 47 H 0.05 0.26 0.22 -0.55 8.60 8.58 1jpmD1 GLU 47 HA 0.08 0.38 0.98 -0.75 4.29 4.98 1jpmD1 GLU 47 HB2 0.03 0.02 -0.21 -0.04 2.09 1.90 1jpmD1 GLU 47 HB3 0.02 -0.09 -0.03 -0.04 1.99 1.84 1jpmD1 GLU 47 HG2 0.06 0.04 -0.19 -0.04 2.34 2.21 1jpmD1 GLU 47 HG3 0.12 0.11 -0.09 -0.04 2.34 2.45 1jpmD1 ALA 48 H 0.06 0.47 0.21 -0.55 8.40 8.59 1jpmD1 ALA 48 HA 0.03 0.11 0.64 -0.75 4.34 4.37 1jpmD1 ALA 48 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 1jpmD1 PRO 49 HA 0.05 0.15 0.89 -0.51 4.44 5.01 1jpmD1 PRO 49 HB2 0.05 0.13 0.18 -0.04 2.28 2.61 1jpmD1 PRO 49 HB3 0.05 0.07 0.17 -0.04 2.02 2.27 1jpmD1 PRO 49 HG2 0.03 -0.04 -0.09 -0.04 2.03 1.89 1jpmD1 PRO 49 HG3 0.03 0.01 -0.14 -0.04 2.03 1.89 1jpmD1 PRO 49 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1jpmD1 PRO 49 HD3 0.04 0.07 0.00 -0.04 3.65 3.72 1jpmD1 PRO 50 HA 0.03 0.10 0.44 -0.51 4.44 4.50 1jpmD1 PRO 50 HB2 0.04 0.02 0.14 -0.04 2.28 2.43 1jpmD1 PRO 50 HB3 0.03 -0.19 -0.01 -0.04 2.02 1.82 1jpmD1 PRO 50 HG2 0.05 0.04 0.13 -0.04 2.03 2.21 1jpmD1 PRO 50 HG3 0.04 0.01 0.10 -0.04 2.03 2.13 1jpmD1 PRO 50 HD2 0.05 0.41 0.31 -0.04 3.68 4.41 1jpmD1 PRO 50 HD3 0.04 0.04 0.04 -0.04 3.65 3.74 1jpmD1 THR 51 H 0.04 0.48 0.05 -0.55 8.28 8.29 1jpmD1 THR 51 HA 0.03 0.18 0.67 -0.75 4.39 4.52 1jpmD1 THR 51 HB 0.03 -0.17 0.23 -0.04 4.32 4.36 1jpmD1 THR 51 HG23 0.01 0.06 -0.12 -0.04 1.22 1.14 1jpmD1 LEU 52 H 0.04 0.23 0.01 -0.55 8.37 8.10 1jpmD1 LEU 52 HA 0.03 0.06 0.25 -0.75 4.35 3.93 1jpmD1 LEU 52 HB2 0.03 -0.02 0.06 -0.04 1.64 1.67 1jpmD1 LEU 52 HB3 0.02 0.11 -0.01 -0.04 1.64 1.73 1jpmD1 LEU 52 HG 0.03 -0.08 0.03 -0.04 1.64 1.58 1jpmD1 LEU 52 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1jpmD1 LEU 52 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1jpmD1 VAL 53 H 0.02 -0.02 -0.27 -0.55 8.24 7.42 1jpmD1 VAL 53 HA 0.01 0.24 0.64 -0.75 4.13 4.26 1jpmD1 VAL 53 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 1jpmD1 VAL 53 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.87 1jpmD1 VAL 53 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 1jpmD1 ILE 54 H 0.03 -0.09 -0.12 -0.55 8.25 7.52 1jpmD1 ILE 54 HA 0.08 0.23 0.66 -0.75 4.18 4.39 1jpmD1 ILE 54 HB 0.03 -0.10 0.12 -0.04 1.89 1.90 1jpmD1 ILE 54 HG12 -0.01 0.09 -0.06 -0.04 1.49 1.47 1jpmD1 ILE 54 HG13 -0.01 -0.13 -0.03 -0.04 1.21 1.01 1jpmD1 ILE 54 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1jpmD1 ILE 54 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.78 1jpmD1 THR 55 H 0.08 0.27 0.19 -0.55 8.28 8.27 1jpmD1 THR 55 HA 0.19 0.31 0.94 -0.75 4.39 5.07 1jpmD1 THR 55 HB 0.12 -0.04 0.07 -0.04 4.32 4.42 1jpmD1 THR 55 HG23 0.16 0.02 -0.12 -0.04 1.22 1.24 1jpmD1 GLY 56 H 0.04 0.46 0.09 -0.55 8.43 8.47 1jpmD1 GLY 56 HA2 0.02 0.23 0.35 -0.51 4.01 4.09 1jpmD1 GLY 56 HA3 0.01 0.21 0.71 -0.51 4.01 4.43 1jpmD1 ASP 57 H 0.04 0.00 -0.31 -0.55 8.40 7.59 1jpmD1 ASP 57 HA 0.02 0.13 0.48 -0.75 4.63 4.51 1jpmD1 ASP 57 HB2 0.03 -0.04 0.03 -0.04 2.71 2.69 1jpmD1 ASP 57 HB3 0.02 0.07 -0.05 -0.04 2.70 2.69 1jpmD1 SER 58 H 0.02 0.13 0.21 -0.55 8.46 8.27 1jpmD1 SER 58 HA 0.03 0.18 0.86 -0.75 4.49 4.80 1jpmD1 SER 58 HB2 0.02 0.00 0.16 -0.04 3.95 4.10 1jpmD1 SER 58 HB3 0.02 0.19 -0.01 -0.04 3.93 4.09 1jpmD1 MET 59 H 0.03 0.23 0.14 -0.55 8.47 8.32 1jpmD1 MET 59 HA 0.03 0.11 0.35 -0.75 4.52 4.25 1jpmD1 MET 59 HB2 0.03 -0.01 0.13 -0.04 2.15 2.25 1jpmD1 MET 59 HB3 0.03 0.08 -0.01 -0.04 2.03 2.09 1jpmD1 MET 59 HG2 0.03 -0.07 0.08 -0.04 2.63 2.63 1jpmD1 MET 59 HG3 0.03 0.08 0.04 -0.04 2.56 2.67 1jpmD1 MET 59 HE3 0.04 -0.02 -0.08 -0.04 2.10 2.00 1jpmD1 ASP 60 H 0.02 0.10 -0.11 -0.55 8.40 7.86 1jpmD1 ASP 60 HA 0.03 0.14 0.41 -0.75 4.63 4.45 1jpmD1 ASP 60 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 1jpmD1 ASP 60 HB3 0.03 0.10 -0.03 -0.04 2.70 2.76 1jpmD1 SER 61 H 0.02 -0.02 -0.21 -0.55 8.46 7.71 1jpmD1 SER 61 HA 0.03 0.15 0.38 -0.75 4.49 4.30 1jpmD1 SER 61 HB2 0.02 0.12 0.08 -0.04 3.95 4.13 1jpmD1 SER 61 HB3 0.02 0.05 0.14 -0.04 3.93 4.09 1jpmD1 ILE 62 H 0.02 0.52 -0.23 -0.55 8.25 8.00 1jpmD1 ILE 62 HA -0.00 0.01 0.40 -0.75 4.18 3.83 1jpmD1 ILE 62 HB 0.02 0.11 0.09 -0.04 1.89 2.07 1jpmD1 ILE 62 HG12 0.01 -0.15 -0.14 -0.04 1.49 1.17 1jpmD1 ILE 62 HG13 0.02 0.02 -0.04 -0.04 1.21 1.16 1jpmD1 ILE 62 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 1jpmD1 ILE 62 HD13 0.02 -0.01 -0.42 -0.04 0.88 0.43 1jpmD1 GLU 63 H 0.02 0.55 -0.00 -0.55 8.60 8.61 1jpmD1 GLU 63 HA -0.03 0.02 0.36 -0.75 4.29 3.88 1jpmD1 GLU 63 HB2 0.04 0.15 0.15 -0.04 2.09 2.39 1jpmD1 GLU 63 HB3 0.08 0.05 -0.06 -0.04 1.99 2.02 1jpmD1 GLU 63 HG2 0.14 0.01 -0.01 -0.04 2.34 2.45 1jpmD1 GLU 63 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.26 1jpmD1 SER 64 H 0.01 0.53 -0.22 -0.55 8.46 8.24 1jpmD1 SER 64 HA -0.19 0.04 0.42 -0.75 4.49 4.00 1jpmD1 SER 64 HB2 0.06 -0.01 0.09 -0.04 3.95 4.04 1jpmD1 SER 64 HB3 0.05 0.05 0.12 -0.04 3.93 4.10 1jpmD1 ALA 65 H -0.00 0.47 -0.19 -0.55 8.40 8.14 1jpmD1 ALA 65 HA 0.03 0.05 0.39 -0.75 4.34 4.05 1jpmD1 ALA 65 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 1jpmD1 ILE 66 H -0.08 0.54 -0.14 -0.55 8.25 8.02 1jpmD1 ILE 66 HA -0.10 -0.03 0.38 -0.75 4.18 3.69 1jpmD1 ILE 66 HB -0.27 0.08 0.11 -0.04 1.89 1.77 1jpmD1 ILE 66 HG12 -0.09 0.01 -0.02 -0.04 1.49 1.35 1jpmD1 ILE 66 HG13 -0.08 0.10 0.05 -0.04 1.21 1.24 1jpmD1 ILE 66 HG23 -0.27 -0.00 -0.21 -0.04 0.93 0.41 1jpmD1 ILE 66 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.59 1jpmD1 HIS 67 H -0.18 0.57 -0.08 -0.55 8.41 8.17 1jpmD1 HIS 67 HA -0.08 0.04 0.46 -0.75 4.63 4.29 1jpmD1 HIS 67 HB2 -0.42 0.04 0.16 -0.04 3.26 3.00 1jpmD1 HIS 67 HB3 -0.22 0.00 -0.01 -0.04 3.20 2.93 1jpmD1 HIS 67 HD2 -0.12 0.01 -0.05 -0.04 6.97 6.77 1jpmD1 HIS 67 HE1 -0.05 -0.02 0.05 -0.04 7.75 7.69 1jpmD1 HIS 68 H -0.11 0.69 0.01 -0.55 8.41 8.45 1jpmD1 HIS 68 HA 0.04 0.13 0.65 -0.75 4.63 4.69 1jpmD1 HIS 68 HB2 0.02 0.07 0.05 -0.04 3.26 3.37 1jpmD1 HIS 68 HB3 0.02 -0.03 0.07 -0.04 3.20 3.22 1jpmD1 HIS 68 HD2 0.03 0.07 -0.12 -0.04 6.97 6.90 1jpmD1 HIS 68 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.66 1jpmD1 VAL 69 H 0.04 0.33 -0.17 -0.55 8.24 7.88 1jpmD1 VAL 69 HA 0.04 0.26 1.07 -0.75 4.13 4.75 1jpmD1 VAL 69 HB 0.01 0.00 0.12 -0.04 2.12 2.20 1jpmD1 VAL 69 HG13 0.00 0.00 -0.20 -0.04 0.97 0.74 1jpmD1 VAL 69 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.77 1jpmD1 LEU 70 H -0.02 0.35 0.16 -0.55 8.37 8.31 1jpmD1 LEU 70 HA -0.03 0.09 0.38 -0.75 4.35 4.04 1jpmD1 LEU 70 HB2 -0.07 -0.00 0.16 -0.04 1.64 1.70 1jpmD1 LEU 70 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.49 1jpmD1 LEU 70 HG -0.04 0.04 -0.08 -0.04 1.64 1.52 1jpmD1 LEU 70 HD13 -0.05 -0.04 -0.16 -0.04 0.93 0.64 1jpmD1 LEU 70 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.79 1jpmD1 LYS 71 H -0.05 0.80 0.09 -0.55 8.42 8.71 1jpmD1 LYS 71 HA -0.05 -0.08 0.35 -0.75 4.32 3.78 1jpmD1 LYS 71 HB2 -0.09 -0.05 0.07 -0.04 1.87 1.76 1jpmD1 LYS 71 HB3 -0.01 0.26 0.19 -0.04 1.79 2.19 1jpmD1 LYS 71 HG2 -0.00 0.02 -0.24 -0.04 1.46 1.20 1jpmD1 LYS 71 HG3 -0.04 -0.13 -0.01 -0.04 1.46 1.24 1jpmD1 LYS 71 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1jpmD1 LYS 71 HD3 0.10 0.09 0.06 -0.04 1.68 1.88 1jpmD1 LYS 71 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1jpmD1 LYS 71 HE3 0.00 -0.11 0.11 -0.04 2.99 2.94 1jpmD1 PRO 72 HA 0.00 0.02 0.40 -0.51 4.44 4.35 1jpmD1 PRO 72 HB2 0.02 0.02 -0.01 -0.04 2.28 2.26 1jpmD1 PRO 72 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1jpmD1 PRO 72 HG2 0.02 0.21 -0.18 -0.04 2.03 2.04 1jpmD1 PRO 72 HG3 0.05 0.12 -0.14 -0.04 2.03 2.01 1jpmD1 PRO 72 HD2 0.01 -0.10 -0.62 -0.04 3.68 2.94 1jpmD1 PRO 72 HD3 0.04 0.32 0.02 -0.04 3.65 3.99 1jpmD1 ALA 73 H -0.01 0.29 -0.73 -0.55 8.40 7.40 1jpmD1 ALA 73 HA -0.00 0.11 0.69 -0.75 4.34 4.39 1jpmD1 ALA 73 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1jpmD1 LEU 74 H -0.02 0.40 0.03 -0.55 8.37 8.23 1jpmD1 LEU 74 HA -0.02 0.14 0.82 -0.75 4.35 4.54 1jpmD1 LEU 74 HB2 -0.05 0.01 0.01 -0.04 1.64 1.57 1jpmD1 LEU 74 HB3 -0.04 -0.11 0.01 -0.04 1.64 1.46 1jpmD1 LEU 74 HG -0.04 0.27 -0.05 -0.04 1.64 1.78 1jpmD1 LEU 74 HD13 -0.05 -0.04 -0.11 -0.04 0.93 0.69 1jpmD1 LEU 74 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 1jpmD1 LEU 75 H -0.02 0.43 -0.03 -0.55 8.37 8.20 1jpmD1 LEU 75 HA -0.04 -0.06 0.31 -0.75 4.35 3.80 1jpmD1 LEU 75 HB2 -0.01 0.08 0.07 -0.04 1.64 1.73 1jpmD1 LEU 75 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.53 1jpmD1 LEU 75 HG -0.03 0.16 -0.06 -0.04 1.64 1.67 1jpmD1 LEU 75 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1jpmD1 LEU 75 HD23 -0.05 -0.02 -0.25 -0.04 0.89 0.53 1jpmD1 GLY 76 H -0.02 0.60 0.34 -0.55 8.43 8.81 1jpmD1 GLY 76 HA2 0.00 -0.02 0.38 -0.51 4.01 3.86 1jpmD1 GLY 76 HA3 0.00 0.11 0.62 -0.51 4.01 4.23 1jpmD1 LYS 77 H 0.01 0.53 -0.14 -0.55 8.42 8.26 1jpmD1 LYS 77 HA 0.02 0.09 0.68 -0.75 4.32 4.36 1jpmD1 LYS 77 HB2 0.02 0.06 0.12 -0.04 1.87 2.02 1jpmD1 LYS 77 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 1jpmD1 LYS 77 HG2 0.00 0.12 -0.19 -0.04 1.46 1.35 1jpmD1 LYS 77 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1jpmD1 LYS 77 HD2 0.01 -0.10 0.03 -0.04 1.69 1.59 1jpmD1 LYS 77 HD3 0.01 0.00 -0.09 -0.04 1.68 1.56 1jpmD1 LYS 77 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1jpmD1 LYS 77 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 1jpmD1 SER 78 H 0.05 0.13 0.22 -0.55 8.46 8.31 1jpmD1 SER 78 HA 0.09 0.36 0.96 -0.75 4.49 5.15 1jpmD1 SER 78 HB2 0.05 0.09 0.03 -0.04 3.95 4.08 1jpmD1 SER 78 HB3 0.05 -0.05 0.15 -0.04 3.93 4.03 1jpmD1 LEU 79 H 0.13 0.68 0.27 -0.55 8.37 8.91 1jpmD1 LEU 79 HA 0.24 0.07 0.36 -0.75 4.35 4.26 1jpmD1 LEU 79 HB2 0.13 0.08 0.06 -0.04 1.64 1.87 1jpmD1 LEU 79 HB3 0.24 -0.03 0.10 -0.04 1.64 1.91 1jpmD1 LEU 79 HG 0.19 0.11 -0.04 -0.04 1.64 1.85 1jpmD1 LEU 79 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.75 1jpmD1 LEU 79 HD23 0.34 -0.02 -0.13 -0.04 0.89 1.05 1jpmD1 ALA 80 H 0.09 0.10 -0.44 -0.55 8.40 7.60 1jpmD1 ALA 80 HA 0.10 0.12 0.46 -0.75 4.34 4.27 1jpmD1 ALA 80 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1jpmD1 GLY 81 H 0.09 0.40 -0.45 -0.55 8.43 7.93 1jpmD1 GLY 81 HA2 0.06 0.16 0.80 -0.51 4.01 4.51 1jpmD1 GLY 81 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 1jpmD1 TYR 82 H 0.15 0.37 -0.35 -0.55 8.29 7.91 1jpmD1 TYR 82 HA -0.12 0.07 0.38 -0.75 4.56 4.14 1jpmD1 TYR 82 HB2 -0.20 0.27 0.11 -0.04 3.06 3.20 1jpmD1 TYR 82 HB3 -0.28 -0.02 0.01 -0.04 2.98 2.64 1jpmD1 TYR 82 HD2 -0.43 0.02 -0.03 -0.04 7.15 6.66 1jpmD1 TYR 82 HE2 -0.92 -0.00 -0.07 -0.04 6.85 5.81 1jpmD1 GLU 83 H 0.04 0.17 -0.09 -0.55 8.60 8.17 1jpmD1 GLU 83 HA -0.05 0.06 0.36 -0.75 4.29 3.90 1jpmD1 GLU 83 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 1jpmD1 GLU 83 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1jpmD1 GLU 83 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 1jpmD1 GLU 83 HG3 -0.01 -0.01 -0.23 -0.04 2.34 2.05 1jpmD1 ALA 84 H -0.01 0.14 -0.25 -0.55 8.40 7.73 1jpmD1 ALA 84 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1jpmD1 ALA 84 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1jpmD1 ILE 85 H -0.06 0.35 -0.18 -0.55 8.25 7.81 1jpmD1 ILE 85 HA -0.05 0.08 0.40 -0.75 4.18 3.86 1jpmD1 ILE 85 HB -0.26 0.08 0.15 -0.04 1.89 1.82 1jpmD1 ILE 85 HG12 -0.02 0.02 0.01 -0.04 1.49 1.45 1jpmD1 ILE 85 HG13 -0.02 0.17 0.08 -0.04 1.21 1.40 1jpmD1 ILE 85 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.57 1jpmD1 ILE 85 HD13 0.05 -0.03 -0.22 -0.04 0.88 0.64 1jpmD1 LEU 86 H -0.26 0.71 -0.04 -0.55 8.37 8.23 1jpmD1 LEU 86 HA -0.20 -0.03 0.41 -0.75 4.35 3.78 1jpmD1 LEU 86 HB2 -0.15 0.13 0.12 -0.04 1.64 1.70 1jpmD1 LEU 86 HB3 -0.12 -0.08 0.00 -0.04 1.64 1.40 1jpmD1 LEU 86 HG -0.88 0.14 0.02 -0.04 1.64 0.88 1jpmD1 LEU 86 HD13 -0.20 -0.02 -0.07 -0.04 0.93 0.60 1jpmD1 LEU 86 HD23 -0.34 -0.03 0.01 -0.04 0.89 0.49 1jpmD1 HIS 87 H 0.06 0.59 -0.17 -0.55 8.41 8.34 1jpmD1 HIS 87 HA 0.12 -0.02 0.39 -0.75 4.63 4.37 1jpmD1 HIS 87 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 1jpmD1 HIS 87 HB3 -0.01 0.12 0.14 -0.04 3.20 3.40 1jpmD1 HIS 87 HD2 -0.06 -0.03 -0.02 -0.04 6.97 6.81 1jpmD1 HIS 87 HE1 -0.09 0.02 -0.09 -0.04 7.75 7.55 1jpmD1 ASP 88 H 0.06 0.59 -0.15 -0.55 8.40 8.35 1jpmD1 ASP 88 HA 0.03 -0.00 0.39 -0.75 4.63 4.29 1jpmD1 ASP 88 HB2 -0.01 0.14 0.20 -0.04 2.71 3.00 1jpmD1 ASP 88 HB3 -0.00 -0.02 -0.05 -0.04 2.70 2.58 1jpmD1 ILE 89 H -0.07 0.56 -0.06 -0.55 8.25 8.13 1jpmD1 ILE 89 HA -0.06 -0.01 0.37 -0.75 4.18 3.73 1jpmD1 ILE 89 HB -0.10 0.08 0.16 -0.04 1.89 1.99 1jpmD1 ILE 89 HG12 -0.07 -0.07 -0.01 -0.04 1.49 1.31 1jpmD1 ILE 89 HG13 -0.08 0.22 0.06 -0.04 1.21 1.36 1jpmD1 ILE 89 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 1jpmD1 ILE 89 HD13 -0.11 -0.04 -0.12 -0.04 0.88 0.57 1jpmD1 GLN 90 H -0.14 0.50 -0.17 -0.55 8.47 8.11 1jpmD1 GLN 90 HA -0.20 0.05 0.51 -0.75 4.36 3.97 1jpmD1 GLN 90 HB2 -0.34 0.09 0.10 -0.04 2.15 1.96 1jpmD1 GLN 90 HB3 -0.46 -0.09 0.07 -0.04 2.02 1.50 1jpmD1 GLN 90 HG2 -0.12 0.13 0.08 -0.04 2.40 2.45 1jpmD1 GLN 90 HG3 -0.12 -0.11 -0.01 -0.04 2.39 2.12 1jpmD1 GLN 90 HE21 -0.06 0.26 0.07 -0.04 6.97 7.20 1jpmD1 GLN 90 HE22 -0.07 -0.08 -0.01 -0.04 7.69 7.48 1jpmD1 HIS 91 H -0.17 0.38 -0.21 -0.55 8.41 7.86 1jpmD1 HIS 91 HA -0.12 0.23 1.06 -0.75 4.63 5.04 1jpmD1 HIS 91 HB2 -0.53 0.13 0.03 -0.04 3.26 2.84 1jpmD1 HIS 91 HB3 -0.17 -0.08 0.05 -0.04 3.20 2.96 1jpmD1 HIS 91 HD2 -0.08 -0.03 -0.02 -0.04 6.97 6.79 1jpmD1 HIS 91 HE1 -0.05 -0.06 -0.05 -0.04 7.75 7.54 1jpmD1 LEU 92 H -0.05 0.60 0.07 -0.55 8.37 8.44 1jpmD1 LEU 92 HA 0.01 0.00 0.44 -0.75 4.35 4.05 1jpmD1 LEU 92 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 1jpmD1 LEU 92 HB3 -0.00 -0.07 -0.02 -0.04 1.64 1.51 1jpmD1 LEU 92 HG 0.00 0.06 0.13 -0.04 1.64 1.80 1jpmD1 LEU 92 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1jpmD1 LEU 92 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1jpmD1 LEU 93 H -0.04 0.30 -0.34 -0.55 8.37 7.74 1jpmD1 LEU 93 HA -0.01 0.09 0.58 -0.75 4.35 4.26 1jpmD1 LEU 93 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 1jpmD1 LEU 93 HB3 -0.01 0.03 -0.22 -0.04 1.64 1.40 1jpmD1 LEU 93 HG -0.03 0.15 -0.40 -0.04 1.64 1.32 1jpmD1 LEU 93 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.76 1jpmD1 LEU 93 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 1jpmD1 THR 94 H -0.01 0.06 0.08 -0.55 8.28 7.85 1jpmD1 THR 94 HA -0.04 0.22 0.67 -0.75 4.39 4.48 1jpmD1 THR 94 HB -0.01 0.06 0.06 -0.04 4.32 4.38 1jpmD1 THR 94 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.13 1jpmD1 GLY 95 H -0.04 0.10 0.14 -0.55 8.43 8.09 1jpmD1 GLY 95 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 1jpmD1 GLY 95 HA3 -0.02 0.00 0.39 -0.51 4.01 3.86 1jpmD1 ASN 96 H -0.00 0.11 0.16 -0.55 8.53 8.25 1jpmD1 ASN 96 HA 0.00 -0.12 0.31 -0.75 4.76 4.20 1jpmD1 ASN 96 HB2 -0.02 0.40 -0.28 -0.04 2.88 2.94 1jpmD1 ASN 96 HB3 -0.01 -0.15 0.16 -0.04 2.79 2.76 1jpmD1 ASN 96 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.89 1jpmD1 ASN 96 HD22 -0.01 0.57 -0.20 -0.04 7.74 8.05 1jpmD1 MET 97 H 0.02 0.08 -0.24 -0.55 8.47 7.79 1jpmD1 MET 97 HA -0.01 0.20 0.31 -0.75 4.52 4.28 1jpmD1 MET 97 HB2 0.09 -0.06 0.12 -0.04 2.15 2.26 1jpmD1 MET 97 HB3 0.05 0.03 -0.05 -0.04 2.03 2.02 1jpmD1 MET 97 HG2 0.04 -0.17 0.01 -0.04 2.63 2.47 1jpmD1 MET 97 HG3 0.16 0.16 0.06 -0.04 2.56 2.89 1jpmD1 MET 97 HE3 0.03 -0.03 -0.20 -0.04 2.10 1.87 1jpmD1 SER 98 H 0.03 0.01 -0.19 -0.55 8.46 7.77 1jpmD1 SER 98 HA 0.01 0.07 0.48 -0.75 4.49 4.29 1jpmD1 SER 98 HB2 0.02 -0.07 -0.03 -0.04 3.95 3.83 1jpmD1 SER 98 HB3 0.02 0.06 -0.04 -0.04 3.93 3.92 1jpmD1 ALA 99 H 0.00 0.13 -0.24 -0.55 8.40 7.74 1jpmD1 ALA 99 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1jpmD1 ALA 99 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1jpmD1 LYS 100 H -0.02 0.45 -0.17 -0.55 8.42 8.13 1jpmD1 LYS 100 HA -0.04 0.04 0.39 -0.75 4.32 3.96 1jpmD1 LYS 100 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.94 1jpmD1 LYS 100 HB3 -0.05 0.06 0.02 -0.04 1.79 1.77 1jpmD1 LYS 100 HG2 -0.06 0.12 -0.01 -0.04 1.46 1.47 1jpmD1 LYS 100 HG3 -0.04 0.08 0.03 -0.04 1.46 1.48 1jpmD1 LYS 100 HD2 -0.05 -0.17 -0.12 -0.04 1.69 1.30 1jpmD1 LYS 100 HD3 -0.10 -0.08 -0.02 -0.04 1.68 1.44 1jpmD1 LYS 100 HE2 -0.10 0.16 0.07 -0.04 2.99 3.08 1jpmD1 LYS 100 HE3 -0.05 -0.05 -0.12 -0.04 2.99 2.72 1jpmD1 ALA 101 H -0.01 0.52 -0.26 -0.55 8.40 8.10 1jpmD1 ALA 101 HA -0.01 0.03 -0.10 -0.75 4.34 3.50 1jpmD1 ALA 101 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1jpmD1 ALA 102 H 0.00 0.53 -0.22 -0.55 8.40 8.17 1jpmD1 ALA 102 HA 0.03 -0.07 0.37 -0.75 4.34 3.91 1jpmD1 ALA 102 HB3 0.01 0.02 -0.17 -0.04 1.41 1.24 1jpmD1 VAL 103 H -0.01 0.52 -0.23 -0.55 8.24 7.97 1jpmD1 VAL 103 HA -0.01 -0.00 0.31 -0.75 4.13 3.68 1jpmD1 VAL 103 HB -0.03 0.16 0.09 -0.04 2.12 2.30 1jpmD1 VAL 103 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1jpmD1 VAL 103 HG23 -0.06 0.02 -0.02 -0.04 0.95 0.85 1jpmD1 GLU 104 H 0.02 0.61 -0.19 -0.55 8.60 8.49 1jpmD1 GLU 104 HA 0.07 0.04 0.44 -0.75 4.29 4.09 1jpmD1 GLU 104 HB2 0.03 0.25 0.24 -0.04 2.09 2.57 1jpmD1 GLU 104 HB3 0.15 -0.27 0.08 -0.04 1.99 1.91 1jpmD1 GLU 104 HG2 0.01 -0.03 0.08 -0.04 2.34 2.37 1jpmD1 GLU 104 HG3 -0.02 0.20 0.08 -0.04 2.34 2.56 1jpmD1 MET 105 H 0.07 0.56 -0.16 -0.55 8.47 8.40 1jpmD1 MET 105 HA 0.14 -0.03 0.46 -0.75 4.52 4.33 1jpmD1 MET 105 HB2 0.08 0.12 0.36 -0.04 2.15 2.67 1jpmD1 MET 105 HB3 0.09 0.09 0.19 -0.04 2.03 2.36 1jpmD1 MET 105 HG2 0.04 -0.05 0.07 -0.04 2.63 2.65 1jpmD1 MET 105 HG3 0.03 0.21 0.08 -0.04 2.56 2.84 1jpmD1 MET 105 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 1jpmD1 ALA 106 H 0.10 0.41 -0.22 -0.55 8.40 8.14 1jpmD1 ALA 106 HA 0.17 -0.00 0.18 -0.75 4.34 3.93 1jpmD1 ALA 106 HB3 0.04 0.02 -0.27 -0.04 1.41 1.17 1jpmD1 LEU 107 H 0.15 0.36 -0.45 -0.55 8.37 7.89 1jpmD1 LEU 107 HA 0.29 0.07 0.58 -0.75 4.35 4.54 1jpmD1 LEU 107 HB2 0.08 0.06 0.19 -0.04 1.64 1.92 1jpmD1 LEU 107 HB3 0.10 -0.04 -0.05 -0.04 1.64 1.61 1jpmD1 LEU 107 HG 0.06 0.02 -0.08 -0.04 1.64 1.60 1jpmD1 LEU 107 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.63 1jpmD1 LEU 107 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.96 1jpmD1 TYR 108 H 0.36 0.78 0.11 -0.55 8.29 8.99 1jpmD1 TYR 108 HA 0.33 0.05 0.48 -0.75 4.56 4.66 1jpmD1 TYR 108 HB2 0.14 0.10 0.19 -0.04 3.06 3.45 1jpmD1 TYR 108 HB3 0.20 -0.01 -0.00 -0.04 2.98 3.12 1jpmD1 TYR 108 HD2 0.19 0.12 0.03 -0.04 7.15 7.45 1jpmD1 TYR 108 HE2 -0.11 -0.02 -0.02 -0.04 6.85 6.66 1jpmD1 ASP 109 H 0.24 0.51 -0.26 -0.55 8.40 8.35 1jpmD1 ASP 109 HA 0.11 -0.07 0.48 -0.75 4.63 4.40 1jpmD1 ASP 109 HB2 0.18 0.22 0.23 -0.04 2.71 3.30 1jpmD1 ASP 109 HB3 0.20 0.09 0.25 -0.04 2.70 3.19 1jpmD1 GLY 110 H 0.16 0.40 -0.22 -0.55 8.43 8.23 1jpmD1 GLY 110 HA2 -0.20 0.03 0.36 -0.51 4.01 3.68 1jpmD1 GLY 110 HA3 -0.45 0.10 0.25 -0.51 4.01 3.39 1jpmD1 TRP 111 H 0.17 0.59 -0.14 -0.55 7.97 8.05 1jpmD1 TRP 111 HA -0.24 0.03 0.41 -0.75 4.62 4.06 1jpmD1 TRP 111 HB2 -0.49 0.03 0.10 -0.04 3.23 2.83 1jpmD1 TRP 111 HB3 -0.29 0.02 0.16 -0.04 3.23 3.08 1jpmD1 TRP 111 HD1 -0.43 -0.00 0.04 -0.04 7.22 6.78 1jpmD1 TRP 111 HE1 -0.27 0.02 0.00 -0.04 10.20 9.91 1jpmD1 TRP 111 HE3 -0.00 -0.01 -0.06 -0.04 7.59 7.48 1jpmD1 TRP 111 HZ2 -0.10 0.00 -0.02 -0.04 7.44 7.29 1jpmD1 TRP 111 HZ3 0.13 0.03 -0.14 -0.04 7.13 7.11 1jpmD1 TRP 111 HH2 0.02 0.11 -0.03 -0.04 7.19 7.25 1jpmD1 ALA 112 H 0.08 0.53 -0.20 -0.55 8.40 8.27 1jpmD1 ALA 112 HA -0.46 0.09 0.46 -0.75 4.34 3.68 1jpmD1 ALA 112 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1jpmD1 GLN 113 H -0.09 0.43 -0.15 -0.55 8.47 8.10 1jpmD1 GLN 113 HA -0.09 -0.02 0.39 -0.75 4.36 3.89 1jpmD1 GLN 113 HB2 -0.12 0.06 0.14 -0.04 2.15 2.20 1jpmD1 GLN 113 HB3 -0.07 -0.02 -0.02 -0.04 2.02 1.87 1jpmD1 GLN 113 HG2 -0.01 0.02 -0.23 -0.04 2.40 2.14 1jpmD1 GLN 113 HG3 -0.01 0.14 0.01 -0.04 2.39 2.50 1jpmD1 GLN 113 HE21 0.19 0.39 0.06 -0.04 6.97 7.56 1jpmD1 GLN 113 HE22 0.11 -0.18 -0.04 -0.04 7.69 7.54 1jpmD1 MET 114 H -0.20 0.56 -0.23 -0.55 8.47 8.05 1jpmD1 MET 114 HA -0.14 -0.01 0.37 -0.75 4.52 3.98 1jpmD1 MET 114 HB2 -0.17 -0.07 0.11 -0.04 2.15 1.98 1jpmD1 MET 114 HB3 -0.25 0.20 0.16 -0.04 2.03 2.10 1jpmD1 MET 114 HG2 -0.16 0.05 -0.28 -0.04 2.63 2.20 1jpmD1 MET 114 HG3 -0.10 -0.04 0.04 -0.04 2.56 2.42 1jpmD1 MET 114 HE3 -0.09 0.04 -0.06 -0.04 2.10 1.95 1jpmD1 CYS 115 H -0.36 0.27 -0.34 -0.55 8.50 7.52 1jpmD1 CYS 115 HA -0.22 0.08 0.58 -0.75 4.58 4.26 1jpmD1 CYS 115 HB2 -0.49 0.02 0.08 -0.04 2.97 2.55 1jpmD1 CYS 115 HB3 -0.33 -0.02 0.09 -0.04 2.97 2.66 1jpmD1 GLY 116 H -0.16 0.30 -0.59 -0.55 8.43 7.43 1jpmD1 GLY 116 HA2 -0.09 -0.01 0.33 -0.51 4.01 3.72 1jpmD1 GLY 116 HA3 -0.10 0.00 0.39 -0.51 4.01 3.80 1jpmD1 LEU 117 H -0.15 0.46 0.03 -0.55 8.37 8.16 1jpmD1 LEU 117 HA -0.10 0.22 0.71 -0.75 4.35 4.43 1jpmD1 LEU 117 HB2 -0.20 -0.08 -0.17 -0.04 1.64 1.16 1jpmD1 LEU 117 HB3 -0.16 0.02 -0.09 -0.04 1.64 1.37 1jpmD1 LEU 117 HG -0.13 0.20 -0.46 -0.04 1.64 1.21 1jpmD1 LEU 117 HD13 -0.15 -0.03 -0.13 -0.04 0.93 0.58 1jpmD1 LEU 117 HD23 -0.10 -0.01 0.04 -0.04 0.89 0.78 1jpmD1 PRO 118 HA -0.00 0.22 0.46 -0.51 4.44 4.61 1jpmD1 PRO 118 HB2 -0.20 -0.19 0.02 -0.04 2.28 1.87 1jpmD1 PRO 118 HB3 0.29 0.18 -0.04 -0.04 2.02 2.41 1jpmD1 PRO 118 HG2 0.02 0.05 -0.00 -0.04 2.03 2.06 1jpmD1 PRO 118 HG3 0.04 0.24 -0.43 -0.04 2.03 1.83 1jpmD1 PRO 118 HD2 -0.16 0.05 0.14 -0.04 3.68 3.67 1jpmD1 PRO 118 HD3 -0.07 0.20 0.08 -0.04 3.65 3.82 1jpmD1 LEU 119 H -0.20 0.69 0.24 -0.55 8.37 8.56 1jpmD1 LEU 119 HA -0.01 0.05 0.33 -0.75 4.35 3.97 1jpmD1 LEU 119 HB2 -0.12 -0.08 -0.06 -0.04 1.64 1.33 1jpmD1 LEU 119 HB3 -0.57 0.03 -0.00 -0.04 1.64 1.06 1jpmD1 LEU 119 HG 0.15 0.04 -0.35 -0.04 1.64 1.44 1jpmD1 LEU 119 HD13 0.32 0.02 -0.04 -0.04 0.93 1.19 1jpmD1 LEU 119 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 1jpmD1 TYR 120 H 0.75 0.16 -0.20 -0.55 8.29 8.45 1jpmD1 TYR 120 HA 0.18 0.15 0.32 -0.75 4.56 4.47 1jpmD1 TYR 120 HB2 0.08 0.11 0.07 -0.04 3.06 3.28 1jpmD1 TYR 120 HB3 0.29 -0.11 0.14 -0.04 2.98 3.26 1jpmD1 TYR 120 HD2 0.15 -0.06 -0.17 -0.04 7.15 7.04 1jpmD1 TYR 120 HE2 0.01 0.14 -0.15 -0.04 6.85 6.81 1jpmD1 GLN 121 H -0.55 0.29 -0.37 -0.55 8.47 7.29 1jpmD1 GLN 121 HA -0.27 0.06 0.51 -0.75 4.36 3.91 1jpmD1 GLN 121 HB2 -0.38 0.13 0.07 -0.04 2.15 1.93 1jpmD1 GLN 121 HB3 -0.24 0.02 -0.05 -0.04 2.02 1.71 1jpmD1 GLN 121 HG2 -0.37 0.06 -0.01 -0.04 2.40 2.05 1jpmD1 GLN 121 HG3 -1.55 -0.07 -0.05 -0.04 2.39 0.68 1jpmD1 GLN 121 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 1jpmD1 GLN 121 HE22 -0.13 -0.00 -0.03 -0.04 7.69 7.49 1jpmD1 MET 122 H -0.10 0.38 -0.19 -0.55 8.47 8.02 1jpmD1 MET 122 HA -0.10 0.07 0.37 -0.75 4.52 4.11 1jpmD1 MET 122 HB2 -0.18 0.02 -0.04 -0.04 2.15 1.91 1jpmD1 MET 122 HB3 0.05 0.05 0.02 -0.04 2.03 2.11 1jpmD1 MET 122 HG2 -0.89 -0.08 -0.07 -0.04 2.63 1.55 1jpmD1 MET 122 HG3 -0.36 -0.02 -0.04 -0.04 2.56 2.10 1jpmD1 MET 122 HE3 -0.33 -0.01 0.02 -0.04 2.10 1.74 1jpmD1 LEU 123 H 0.11 0.28 -0.49 -0.55 8.37 7.72 1jpmD1 LEU 123 HA 0.24 0.12 0.73 -0.75 4.35 4.68 1jpmD1 LEU 123 HB2 0.20 0.09 0.04 -0.04 1.64 1.92 1jpmD1 LEU 123 HB3 0.22 -0.05 0.10 -0.04 1.64 1.87 1jpmD1 LEU 123 HG 0.29 0.08 -0.12 -0.04 1.64 1.85 1jpmD1 LEU 123 HD13 0.21 -0.04 -0.16 -0.04 0.93 0.90 1jpmD1 LEU 123 HD23 0.30 -0.01 -0.08 -0.04 0.89 1.06 1jpmD1 GLY 124 H 0.06 0.29 -0.40 -0.55 8.43 7.84 1jpmD1 GLY 124 HA2 0.08 -0.04 0.30 -0.51 4.01 3.84 1jpmD1 GLY 124 HA3 0.10 0.23 0.82 -0.51 4.01 4.65 1jpmD1 GLY 125 H 0.09 0.65 0.31 -0.55 8.43 8.94 1jpmD1 GLY 125 HA2 0.20 -0.03 0.05 -0.51 4.01 3.73 1jpmD1 GLY 125 HA3 -0.01 -0.04 0.32 -0.51 4.01 3.77 1jpmD1 TYR 126 H 0.24 0.16 -0.16 -0.55 8.29 7.98 1jpmD1 TYR 126 HA 0.04 0.04 0.36 -0.75 4.56 4.25 1jpmD1 TYR 126 HB2 0.04 0.03 -0.18 -0.04 3.06 2.91 1jpmD1 TYR 126 HB3 0.04 0.18 -0.28 -0.04 2.98 2.88 1jpmD1 TYR 126 HD2 0.03 0.07 -0.11 -0.04 7.15 7.11 1jpmD1 TYR 126 HE2 0.02 -0.02 0.00 -0.04 6.85 6.82 1jpmD1 ARG 127 H 0.14 0.52 -0.01 -0.55 8.46 8.56 1jpmD1 ARG 127 HA -0.09 0.11 0.78 -0.75 4.34 4.38 1jpmD1 ARG 127 HB2 -0.07 -0.06 0.15 -0.04 1.90 1.87 1jpmD1 ARG 127 HB3 0.01 0.04 -0.10 -0.04 1.80 1.71 1jpmD1 ARG 127 HG2 0.11 0.30 0.09 -0.04 1.67 2.13 1jpmD1 ARG 127 HG3 -0.11 -0.16 -0.15 -0.04 1.67 1.21 1jpmD1 ARG 127 HD2 -0.15 -0.09 -0.09 -0.04 3.22 2.85 1jpmD1 ARG 127 HD3 -0.08 0.09 0.06 -0.04 3.22 3.25 1jpmD1 ASP 128 H -0.10 0.13 0.14 -0.55 8.40 8.03 1jpmD1 ASP 128 HA -0.48 0.21 0.95 -0.75 4.63 4.56 1jpmD1 ASP 128 HB2 -0.15 0.00 0.16 -0.04 2.71 2.68 1jpmD1 ASP 128 HB3 0.04 0.05 -0.08 -0.04 2.70 2.67 1jpmD1 THR 129 H -0.17 0.26 0.11 -0.55 8.28 7.93 1jpmD1 THR 129 HA -0.23 0.29 0.85 -0.75 4.39 4.55 1jpmD1 THR 129 HB -0.13 0.04 0.06 -0.04 4.32 4.24 1jpmD1 THR 129 HG23 -0.12 -0.03 -0.16 -0.04 1.22 0.88 1jpmD1 LEU 130 H -0.23 0.56 0.33 -0.55 8.37 8.48 1jpmD1 LEU 130 HA -0.23 0.12 0.60 -0.75 4.35 4.09 1jpmD1 LEU 130 HB2 -1.43 0.02 -0.07 -0.04 1.64 0.12 1jpmD1 LEU 130 HB3 -0.72 0.17 -0.17 -0.04 1.64 0.87 1jpmD1 LEU 130 HG -0.36 -0.01 -0.18 -0.04 1.64 1.05 1jpmD1 LEU 130 HD13 -0.25 -0.03 -0.30 -0.04 0.93 0.32 1jpmD1 LEU 130 HD23 -0.53 0.01 -0.24 -0.04 0.89 0.09 1jpmD1 GLU 131 H 0.01 0.19 0.13 -0.55 8.60 8.38 1jpmD1 GLU 131 HA -0.01 0.30 0.93 -0.75 4.29 4.76 1jpmD1 GLU 131 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1jpmD1 GLU 131 HB3 0.11 -0.02 0.13 -0.04 1.99 2.17 1jpmD1 GLU 131 HG2 0.08 0.08 -0.20 -0.04 2.34 2.26 1jpmD1 GLU 131 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1jpmD1 THR 132 H 0.10 0.65 0.35 -0.55 8.28 8.82 1jpmD1 THR 132 HA 0.14 0.18 0.86 -0.75 4.39 4.82 1jpmD1 THR 132 HB 0.23 -0.04 -0.05 -0.04 4.32 4.41 1jpmD1 THR 132 HG23 0.38 0.10 -0.03 -0.04 1.22 1.63 1jpmD1 ASP 133 H 0.07 0.23 0.30 -0.55 8.40 8.45 1jpmD1 ASP 133 HA 0.18 0.25 0.64 -0.75 4.63 4.94 1jpmD1 ASP 133 HB2 0.06 0.00 -0.16 -0.04 2.71 2.57 1jpmD1 ASP 133 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 1jpmD1 TYR 134 H 0.14 0.50 0.35 -0.55 8.29 8.73 1jpmD1 TYR 134 HA -0.14 0.04 0.73 -0.75 4.56 4.43 1jpmD1 TYR 134 HB2 -0.49 0.09 -0.18 -0.04 3.06 2.44 1jpmD1 TYR 134 HB3 -0.37 0.02 -0.03 -0.04 2.98 2.57 1jpmD1 TYR 134 HD2 -0.83 0.04 -0.21 -0.04 7.15 6.11 1jpmD1 TYR 134 HE2 -0.62 0.02 0.00 -0.04 6.85 6.22 1jpmD1 THR 135 H -0.78 0.12 0.07 -0.55 8.28 7.14 1jpmD1 THR 135 HA -0.07 0.15 0.70 -0.75 4.39 4.41 1jpmD1 THR 135 HB -0.31 0.01 0.03 -0.04 4.32 4.01 1jpmD1 THR 135 HG23 -0.08 -0.00 -0.32 -0.04 1.22 0.78 1jpmD1 VAL 136 H 0.06 0.59 0.31 -0.55 8.24 8.65 1jpmD1 VAL 136 HA 0.38 0.12 0.77 -0.75 4.13 4.64 1jpmD1 VAL 136 HB 0.09 -0.02 0.15 -0.04 2.12 2.30 1jpmD1 VAL 136 HG13 0.08 0.04 -0.06 -0.04 0.97 0.99 1jpmD1 VAL 136 HG23 0.24 0.01 -0.08 -0.04 0.95 1.08 1jpmD1 SER 137 H 0.15 0.16 0.05 -0.55 8.46 8.28 1jpmD1 SER 137 HA 0.02 -0.02 0.36 -0.75 4.49 4.09 1jpmD1 SER 137 HB2 0.06 -0.01 -0.01 -0.04 3.95 3.95 1jpmD1 SER 137 HB3 0.03 0.05 -0.00 -0.04 3.93 3.97 1jpmD1 VAL 138 H -0.00 0.07 0.17 -0.55 8.24 7.93 1jpmD1 VAL 138 HA 0.01 0.10 0.58 -0.75 4.13 4.06 1jpmD1 VAL 138 HB -0.01 -0.04 0.17 -0.04 2.12 2.21 1jpmD1 VAL 138 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1jpmD1 VAL 138 HG23 -0.02 0.01 0.11 -0.04 0.95 1.00 1jpmD1 ASN 139 H 0.01 0.29 0.19 -0.55 8.53 8.48 1jpmD1 ASN 139 HA 0.01 0.10 0.46 -0.75 4.76 4.57 1jpmD1 ASN 139 HB2 0.01 0.05 -0.14 -0.04 2.88 2.76 1jpmD1 ASN 139 HB3 0.01 -0.25 0.18 -0.04 2.79 2.69 1jpmD1 ASN 139 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1jpmD1 ASN 139 HD22 0.01 -0.10 0.16 -0.04 7.74 7.77 1jpmD1 SER 140 H 0.01 0.12 0.14 -0.55 8.46 8.19 1jpmD1 SER 140 HA 0.01 0.16 0.48 -0.75 4.49 4.38 1jpmD1 SER 140 HB2 0.00 0.06 0.14 -0.04 3.95 4.12 1jpmD1 SER 140 HB3 0.01 0.08 0.15 -0.04 3.93 4.13 1jpmD1 PRO 141 HA 0.01 0.11 0.48 -0.51 4.44 4.53 1jpmD1 PRO 141 HB2 0.01 -0.01 0.09 -0.04 2.28 2.32 1jpmD1 PRO 141 HB3 0.01 0.25 0.05 -0.04 2.02 2.29 1jpmD1 PRO 141 HG2 0.01 0.05 0.01 -0.04 2.03 2.07 1jpmD1 PRO 141 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 1jpmD1 PRO 141 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 1jpmD1 PRO 141 HD3 0.01 0.16 0.25 -0.04 3.65 4.02 1jpmD1 GLU 142 H 0.00 0.10 -0.20 -0.55 8.60 7.95 1jpmD1 GLU 142 HA -0.01 0.15 0.39 -0.75 4.29 4.07 1jpmD1 GLU 142 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.02 1jpmD1 GLU 142 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1jpmD1 GLU 142 HG2 -0.00 0.08 0.02 -0.04 2.34 2.39 1jpmD1 GLU 142 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 1jpmD1 GLU 143 H -0.00 0.11 -0.25 -0.55 8.60 7.91 1jpmD1 GLU 143 HA -0.02 0.11 0.49 -0.75 4.29 4.12 1jpmD1 GLU 143 HB2 -0.00 -0.09 0.11 -0.04 2.09 2.06 1jpmD1 GLU 143 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 1jpmD1 GLU 143 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 1jpmD1 GLU 143 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1jpmD1 MET 144 H -0.00 0.51 -0.14 -0.55 8.47 8.29 1jpmD1 MET 144 HA -0.01 0.06 0.38 -0.75 4.52 4.19 1jpmD1 MET 144 HB2 0.01 0.10 0.08 -0.04 2.15 2.30 1jpmD1 MET 144 HB3 0.02 0.00 -0.05 -0.04 2.03 1.95 1jpmD1 MET 144 HG2 0.02 0.36 0.03 -0.04 2.63 3.00 1jpmD1 MET 144 HG3 0.01 -0.05 -0.14 -0.04 2.56 2.34 1jpmD1 MET 144 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.98 1jpmD1 ALA 145 H -0.01 0.51 -0.25 -0.55 8.40 8.10 1jpmD1 ALA 145 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1jpmD1 ALA 145 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 1jpmD1 ALA 146 H -0.04 0.36 -0.29 -0.55 8.40 7.89 1jpmD1 ALA 146 HA -0.06 0.04 0.43 -0.75 4.34 4.00 1jpmD1 ALA 146 HB3 -0.05 0.03 0.13 -0.04 1.41 1.47 1jpmD1 ASP 147 H -0.12 0.55 -0.13 -0.55 8.40 8.16 1jpmD1 ASP 147 HA -0.44 -0.00 0.42 -0.75 4.63 3.85 1jpmD1 ASP 147 HB2 -0.14 0.11 0.18 -0.04 2.71 2.82 1jpmD1 ASP 147 HB3 -0.55 -0.05 0.03 -0.04 2.70 2.09 1jpmD1 ALA 148 H -0.12 0.68 -0.11 -0.55 8.40 8.31 1jpmD1 ALA 148 HA 0.00 -0.02 0.33 -0.75 4.34 3.90 1jpmD1 ALA 148 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 1jpmD1 GLU 149 H -0.08 0.52 -0.17 -0.55 8.60 8.33 1jpmD1 GLU 149 HA -0.01 0.04 0.34 -0.75 4.29 3.89 1jpmD1 GLU 149 HB2 -0.03 0.01 0.08 -0.04 2.09 2.10 1jpmD1 GLU 149 HB3 -0.06 0.11 0.15 -0.04 1.99 2.15 1jpmD1 GLU 149 HG2 -0.03 -0.03 -0.22 -0.04 2.34 2.02 1jpmD1 GLU 149 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1jpmD1 ASN 150 H -0.18 0.46 -0.26 -0.55 8.53 8.01 1jpmD1 ASN 150 HA -0.05 -0.00 0.40 -0.75 4.76 4.35 1jpmD1 ASN 150 HB2 -0.19 0.11 0.15 -0.04 2.88 2.91 1jpmD1 ASN 150 HB3 -0.44 0.05 0.20 -0.04 2.79 2.57 1jpmD1 ASN 150 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 1jpmD1 ASN 150 HD22 -0.07 0.01 -0.00 -0.04 7.74 7.63 1jpmD1 TYR 151 H -0.42 0.73 0.07 -0.55 8.29 8.12 1jpmD1 TYR 151 HA -0.12 -0.03 0.35 -0.75 4.56 4.00 1jpmD1 TYR 151 HB2 -0.05 0.14 0.05 -0.04 3.06 3.16 1jpmD1 TYR 151 HB3 -0.28 -0.07 -0.01 -0.04 2.98 2.58 1jpmD1 TYR 151 HD2 -0.17 -0.03 -0.12 -0.04 7.15 6.79 1jpmD1 TYR 151 HE2 -0.04 -0.06 -0.01 -0.04 6.85 6.69 1jpmD1 LEU 152 H 0.09 0.49 -0.45 -0.55 8.37 7.95 1jpmD1 LEU 152 HA 0.14 0.12 0.32 -0.75 4.35 4.18 1jpmD1 LEU 152 HB2 0.07 0.03 0.04 -0.04 1.64 1.74 1jpmD1 LEU 152 HB3 0.04 0.21 0.14 -0.04 1.64 1.99 1jpmD1 LEU 152 HG 0.04 -0.04 -0.29 -0.04 1.64 1.31 1jpmD1 LEU 152 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 1jpmD1 LEU 152 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1jpmD1 LYS 153 H 0.05 0.52 -0.06 -0.55 8.42 8.38 1jpmD1 LYS 153 HA 0.03 0.02 0.42 -0.75 4.32 4.03 1jpmD1 LYS 153 HB2 0.02 -0.09 0.13 -0.04 1.87 1.89 1jpmD1 LYS 153 HB3 0.01 0.07 0.17 -0.04 1.79 2.00 1jpmD1 LYS 153 HG2 0.03 0.55 0.17 -0.04 1.46 2.18 1jpmD1 LYS 153 HG3 0.03 -0.07 -0.31 -0.04 1.46 1.07 1jpmD1 LYS 153 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.59 1jpmD1 LYS 153 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1jpmD1 LYS 153 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1jpmD1 LYS 153 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1jpmD1 GLN 154 H 0.14 0.32 -0.63 -0.55 8.47 7.75 1jpmD1 GLN 154 HA 0.06 0.09 0.66 -0.75 4.36 4.41 1jpmD1 GLN 154 HB2 0.37 0.15 0.11 -0.04 2.15 2.74 1jpmD1 GLN 154 HB3 0.24 -0.11 0.13 -0.04 2.02 2.25 1jpmD1 GLN 154 HG2 0.08 -0.03 -0.04 -0.04 2.40 2.37 1jpmD1 GLN 154 HG3 0.10 0.19 -0.07 -0.04 2.39 2.57 1jpmD1 GLN 154 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 1jpmD1 GLN 154 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 1jpmD1 GLY 155 H 0.06 0.56 -0.32 -0.55 8.43 8.18 1jpmD1 GLY 155 HA2 -0.06 0.06 0.30 -0.51 4.01 3.80 1jpmD1 GLY 155 HA3 -0.18 0.04 0.89 -0.51 4.01 4.24 1jpmD1 PHE 156 H 0.24 0.50 -0.01 -0.55 8.34 8.52 1jpmD1 PHE 156 HA 0.05 0.08 0.75 -0.75 4.62 4.74 1jpmD1 PHE 156 HB2 0.04 0.02 -0.05 -0.04 3.15 3.11 1jpmD1 PHE 156 HB3 0.08 -0.00 -0.05 -0.04 3.06 3.05 1jpmD1 PHE 156 HD2 0.04 0.20 -0.11 -0.04 7.28 7.37 1jpmD1 PHE 156 HE2 0.06 0.00 -0.11 -0.04 7.38 7.29 1jpmD1 PHE 156 HZ 0.03 0.01 -0.14 -0.04 7.32 7.18 1jpmD1 GLN 157 H 0.06 0.24 0.17 -0.55 8.47 8.40 1jpmD1 GLN 157 HA 0.09 0.19 0.58 -0.75 4.36 4.47 1jpmD1 GLN 157 HB2 0.04 -0.05 0.10 -0.04 2.15 2.20 1jpmD1 GLN 157 HB3 0.04 0.05 0.17 -0.04 2.02 2.24 1jpmD1 GLN 157 HG2 0.03 0.12 0.04 -0.04 2.40 2.54 1jpmD1 GLN 157 HG3 0.02 -0.00 -0.09 -0.04 2.39 2.27 1jpmD1 GLN 157 HE21 0.01 -0.05 0.02 -0.04 6.97 6.90 1jpmD1 GLN 157 HE22 0.01 0.08 0.05 -0.04 7.69 7.79 1jpmD1 THR 158 H 0.15 0.11 -0.16 -0.55 8.28 7.83 1jpmD1 THR 158 HA 0.07 0.27 1.10 -0.75 4.39 5.08 1jpmD1 THR 158 HB 0.10 -0.02 0.05 -0.04 4.32 4.40 1jpmD1 THR 158 HG23 0.04 -0.02 -0.20 -0.04 1.22 1.00 1jpmD1 LEU 159 H 0.08 0.72 0.31 -0.55 8.37 8.93 1jpmD1 LEU 159 HA 0.12 0.17 1.10 -0.75 4.35 4.99 1jpmD1 LEU 159 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 1jpmD1 LEU 159 HB3 0.13 -0.02 0.03 -0.04 1.64 1.74 1jpmD1 LEU 159 HG 0.13 0.04 -0.28 -0.04 1.64 1.49 1jpmD1 LEU 159 HD13 0.12 0.02 -0.07 -0.04 0.93 0.96 1jpmD1 LEU 159 HD23 0.24 0.02 -0.18 -0.04 0.89 0.93 1jpmD1 LYS 160 H 0.04 0.59 0.29 -0.55 8.42 8.78 1jpmD1 LYS 160 HA 0.00 0.34 1.05 -0.75 4.32 4.96 1jpmD1 LYS 160 HB2 -0.03 -0.02 -0.17 -0.04 1.87 1.61 1jpmD1 LYS 160 HB3 -0.05 -0.09 -0.11 -0.04 1.79 1.50 1jpmD1 LYS 160 HG2 -0.05 -0.03 -0.33 -0.04 1.46 1.02 1jpmD1 LYS 160 HG3 -0.04 0.06 -0.20 -0.04 1.46 1.24 1jpmD1 LYS 160 HD2 -0.07 -0.04 -0.20 -0.04 1.69 1.34 1jpmD1 LYS 160 HD3 -0.06 -0.00 -0.19 -0.04 1.68 1.39 1jpmD1 LYS 160 HE2 -0.09 -0.02 -0.19 -0.04 2.99 2.65 1jpmD1 LYS 160 HE3 -0.08 -0.01 -0.19 -0.04 2.99 2.67 1jpmD1 ILE 161 H -0.01 0.74 0.37 -0.55 8.25 8.81 1jpmD1 ILE 161 HA -0.00 0.20 1.02 -0.75 4.18 4.64 1jpmD1 ILE 161 HB 0.02 -0.02 -0.00 -0.04 1.89 1.84 1jpmD1 ILE 161 HG12 0.04 0.08 -0.12 -0.04 1.49 1.45 1jpmD1 ILE 161 HG13 0.04 -0.08 -0.67 -0.04 1.21 0.46 1jpmD1 ILE 161 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 1jpmD1 ILE 161 HD13 0.04 0.00 -0.15 -0.04 0.88 0.73 1jpmD1 LYS 162 H -0.03 0.21 0.15 -0.55 8.42 8.19 1jpmD1 LYS 162 HA -0.09 0.17 0.82 -0.75 4.32 4.47 1jpmD1 LYS 162 HB2 -0.06 -0.03 0.16 -0.04 1.87 1.89 1jpmD1 LYS 162 HB3 -0.10 0.07 0.04 -0.04 1.79 1.76 1jpmD1 LYS 162 HG2 -0.10 0.00 -0.03 -0.04 1.46 1.30 1jpmD1 LYS 162 HG3 -0.07 -0.02 -0.03 -0.04 1.46 1.29 1jpmD1 LYS 162 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 1jpmD1 LYS 162 HD3 -0.11 0.01 -0.02 -0.04 1.68 1.52 1jpmD1 LYS 162 HE2 -0.12 -0.03 -0.06 -0.04 2.99 2.74 1jpmD1 LYS 162 HE3 -0.11 0.01 -0.07 -0.04 2.99 2.78 1jpmD1 VAL 163 H -0.15 0.61 0.28 -0.55 8.24 8.43 1jpmD1 VAL 163 HA -0.05 0.10 0.79 -0.75 4.13 4.22 1jpmD1 VAL 163 HB 0.11 -0.12 0.08 -0.04 2.12 2.15 1jpmD1 VAL 163 HG13 0.04 0.02 -0.31 -0.04 0.97 0.69 1jpmD1 VAL 163 HG23 -0.14 0.01 -0.25 -0.04 0.95 0.53 1jpmD1 GLY 164 H 0.01 0.12 0.08 -0.55 8.43 8.09 1jpmD1 GLY 164 HA2 -0.46 0.02 0.27 -0.51 4.01 3.33 1jpmD1 GLY 164 HA3 -0.88 0.22 0.69 -0.51 4.01 3.53 1jpmD1 LYS 165 H -0.09 -0.07 -0.31 -0.55 8.42 7.40 1jpmD1 LYS 165 HA -0.06 0.20 0.65 -0.75 4.32 4.36 1jpmD1 ASP 166 H 0.02 -0.06 0.02 -0.55 8.40 7.84 1jpmD1 ASP 166 HA 0.04 0.20 0.59 -0.75 4.63 4.70 1jpmD1 ASP 166 HB2 0.04 -0.02 0.04 -0.04 2.71 2.73 1jpmD1 ASP 166 HB3 0.04 -0.13 0.17 -0.04 2.70 2.75 1jpmD1 ASP 167 H 0.05 0.11 0.14 -0.55 8.40 8.15 1jpmD1 ASP 167 HA 0.08 0.17 0.46 -0.75 4.63 4.59 1jpmD1 ILE 168 H 0.06 0.22 0.18 -0.55 8.25 8.16 1jpmD1 ILE 168 HA 0.14 0.08 0.36 -0.75 4.18 4.01 1jpmD1 ILE 168 HB -0.03 -0.01 0.10 -0.04 1.89 1.91 1jpmD1 ILE 168 HG12 -0.24 0.07 0.06 -0.04 1.49 1.35 1jpmD1 ILE 168 HG13 -0.08 0.03 0.07 -0.04 1.21 1.19 1jpmD1 ILE 168 HG23 -0.09 0.02 -0.05 -0.04 0.93 0.77 1jpmD1 ILE 168 HD13 0.01 -0.02 0.13 -0.04 0.88 0.96 1jpmD1 ALA 169 H 0.02 0.09 -0.17 -0.55 8.40 7.80 1jpmD1 ALA 169 HA 0.01 0.13 0.37 -0.75 4.34 4.10 1jpmD1 ALA 169 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1jpmD1 THR 170 H 0.04 0.19 -0.43 -0.55 8.28 7.53 1jpmD1 THR 170 HA 0.03 0.09 0.48 -0.75 4.39 4.24 1jpmD1 THR 170 HB 0.05 0.11 0.07 -0.04 4.32 4.50 1jpmD1 THR 170 HG23 0.03 0.01 -0.05 -0.04 1.22 1.16 1jpmD1 ASP 171 H 0.08 0.37 -0.09 -0.55 8.40 8.21 1jpmD1 ASP 171 HA 0.06 0.05 0.39 -0.75 4.63 4.38 1jpmD1 ASP 171 HB2 0.15 0.13 0.15 -0.04 2.71 3.10 1jpmD1 ASP 171 HB3 0.14 0.04 -0.04 -0.04 2.70 2.80 1jpmD1 ILE 172 H 0.05 0.47 -0.17 -0.55 8.25 8.06 1jpmD1 ILE 172 HA 0.04 0.04 0.35 -0.75 4.18 3.86 1jpmD1 ILE 172 HB 0.02 0.06 0.08 -0.04 1.89 2.01 1jpmD1 ILE 172 HG12 0.02 -0.00 -0.03 -0.04 1.49 1.43 1jpmD1 ILE 172 HG13 0.03 0.08 0.06 -0.04 1.21 1.34 1jpmD1 ILE 172 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1jpmD1 ILE 172 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 1jpmD1 ALA 173 H 0.03 0.41 -0.23 -0.55 8.40 8.06 1jpmD1 ALA 173 HA 0.01 0.05 0.43 -0.75 4.34 4.07 1jpmD1 ALA 173 HB3 0.02 0.02 0.14 -0.04 1.41 1.54 1jpmD1 ARG 174 H 0.03 0.50 -0.23 -0.55 8.46 8.20 1jpmD1 ARG 174 HA 0.02 -0.07 0.54 -0.75 4.34 4.07 1jpmD1 ARG 174 HB2 0.03 0.19 0.24 -0.04 1.90 2.32 1jpmD1 ARG 174 HB3 0.02 -0.02 0.00 -0.04 1.80 1.76 1jpmD1 ARG 174 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 1jpmD1 ARG 174 HG3 0.02 0.01 0.09 -0.04 1.67 1.75 1jpmD1 ARG 174 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 1jpmD1 ARG 174 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1jpmD1 ILE 175 H 0.03 0.58 0.02 -0.55 8.25 8.34 1jpmD1 ILE 175 HA 0.03 0.03 0.37 -0.75 4.18 3.85 1jpmD1 ILE 175 HB 0.03 0.05 0.08 -0.04 1.89 2.01 1jpmD1 ILE 175 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 1jpmD1 ILE 175 HG13 0.04 0.16 0.06 -0.04 1.21 1.43 1jpmD1 ILE 175 HG23 0.03 0.00 -0.11 -0.04 0.93 0.82 1jpmD1 ILE 175 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1jpmD1 GLN 176 H 0.02 0.69 -0.16 -0.55 8.47 8.48 1jpmD1 GLN 176 HA 0.01 0.09 0.42 -0.75 4.36 4.13 1jpmD1 GLN 176 HB2 0.01 0.14 0.20 -0.04 2.15 2.46 1jpmD1 GLN 176 HB3 0.01 -0.04 -0.04 -0.04 2.02 1.91 1jpmD1 GLN 176 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1jpmD1 GLN 176 HG3 0.01 -0.00 0.02 -0.04 2.39 2.38 1jpmD1 GLN 176 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 1jpmD1 GLN 176 HE22 0.00 0.10 0.00 -0.04 7.69 7.75 1jpmD1 GLU 177 H 0.01 0.46 -0.22 -0.55 8.60 8.30 1jpmD1 GLU 177 HA 0.00 0.02 0.42 -0.75 4.29 3.98 1jpmD1 GLU 177 HB2 0.01 0.06 0.14 -0.04 2.09 2.25 1jpmD1 GLU 177 HB3 0.01 0.15 0.12 -0.04 1.99 2.22 1jpmD1 GLU 177 HG2 0.00 -0.20 -0.51 -0.04 2.34 1.59 1jpmD1 GLU 177 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 1jpmD1 ILE 178 H 0.01 0.38 -0.28 -0.55 8.25 7.81 1jpmD1 ILE 178 HA 0.00 -0.02 0.50 -0.75 4.18 3.91 1jpmD1 ILE 178 HB 0.02 0.14 0.13 -0.04 1.89 2.14 1jpmD1 ILE 178 HG12 0.01 -0.03 -0.25 -0.04 1.49 1.17 1jpmD1 ILE 178 HG13 0.01 0.15 -0.03 -0.04 1.21 1.30 1jpmD1 ILE 178 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.76 1jpmD1 ILE 178 HD13 0.03 -0.04 -0.15 -0.04 0.88 0.68 1jpmD1 ARG 179 H 0.01 0.52 -0.12 -0.55 8.46 8.32 1jpmD1 ARG 179 HA 0.01 0.11 0.48 -0.75 4.34 4.19 1jpmD1 ARG 179 HB2 0.01 0.06 0.18 -0.04 1.90 2.12 1jpmD1 ARG 179 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 1jpmD1 ARG 179 HG2 0.02 -0.01 0.04 -0.04 1.67 1.67 1jpmD1 ARG 179 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1jpmD1 ARG 179 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1jpmD1 ARG 179 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1jpmD1 LYS 180 H 0.01 0.36 -0.31 -0.55 8.42 7.92 1jpmD1 LYS 180 HA 0.00 0.03 0.41 -0.75 4.32 4.01 1jpmD1 LYS 180 HB2 0.00 0.12 0.15 -0.04 1.87 2.10 1jpmD1 LYS 180 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 1jpmD1 LYS 180 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 1jpmD1 LYS 180 HG3 0.01 0.29 0.08 -0.04 1.46 1.80 1jpmD1 LYS 180 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.51 1jpmD1 LYS 180 HD3 0.00 -0.07 -0.07 -0.04 1.68 1.51 1jpmD1 LYS 180 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1jpmD1 LYS 180 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1jpmD1 ARG 181 H 0.00 0.28 -0.28 -0.55 8.46 7.91 1jpmD1 ARG 181 HA -0.00 0.05 0.54 -0.75 4.34 4.17 1jpmD1 ARG 181 HB2 -0.01 0.06 0.20 -0.04 1.90 2.11 1jpmD1 ARG 181 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.71 1jpmD1 ARG 181 HG2 -0.01 0.24 0.10 -0.04 1.67 1.97 1jpmD1 ARG 181 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.45 1jpmD1 ARG 181 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1jpmD1 ARG 181 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.09 1jpmD1 VAL 182 H 0.01 0.43 0.04 -0.55 8.24 8.17 1jpmD1 VAL 182 HA 0.01 0.19 0.87 -0.75 4.13 4.44 1jpmD1 VAL 182 HB 0.02 -0.07 -0.03 -0.04 2.12 2.00 1jpmD1 VAL 182 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 1jpmD1 VAL 182 HG23 0.02 0.11 -0.08 -0.04 0.95 0.97 1jpmD1 GLY 183 H 0.01 0.48 -0.04 -0.55 8.43 8.33 1jpmD1 GLY 183 HA2 0.01 0.17 0.40 -0.51 4.01 4.08 1jpmD1 GLY 183 HA3 0.01 -0.06 0.43 -0.51 4.01 3.88 1jpmD1 SER 184 H 0.01 0.11 0.20 -0.55 8.46 8.23 1jpmD1 SER 184 HA 0.02 0.26 0.76 -0.75 4.49 4.78 1jpmD1 SER 184 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 1jpmD1 SER 184 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1jpmD1 ALA 185 H 0.02 0.44 -0.34 -0.55 8.40 7.97 1jpmD1 ALA 185 HA 0.02 0.02 0.48 -0.75 4.34 4.11 1jpmD1 ALA 185 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 1jpmD1 VAL 186 H 0.03 0.18 -0.43 -0.55 8.24 7.46 1jpmD1 VAL 186 HA 0.04 0.27 0.98 -0.75 4.13 4.66 1jpmD1 VAL 186 HB 0.07 0.06 0.02 -0.04 2.12 2.22 1jpmD1 VAL 186 HG13 0.06 -0.03 -0.27 -0.04 0.97 0.69 1jpmD1 VAL 186 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.66 1jpmD1 LYS 187 H 0.05 0.58 0.43 -0.55 8.42 8.92 1jpmD1 LYS 187 HA 0.02 0.20 0.82 -0.75 4.32 4.61 1jpmD1 LYS 187 HB2 0.03 -0.08 0.14 -0.04 1.87 1.93 1jpmD1 LYS 187 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1jpmD1 LYS 187 HG2 0.02 0.07 -0.01 -0.04 1.46 1.49 1jpmD1 LYS 187 HG3 0.02 0.04 -0.07 -0.04 1.46 1.41 1jpmD1 LYS 187 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1jpmD1 LYS 187 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1jpmD1 LYS 187 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1jpmD1 LYS 187 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1jpmD1 LEU 188 H 0.02 0.26 0.21 -0.55 8.37 8.32 1jpmD1 LEU 188 HA 0.04 0.31 1.13 -0.75 4.35 5.06 1jpmD1 LEU 188 HB2 0.03 0.01 0.11 -0.04 1.64 1.74 1jpmD1 LEU 188 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.50 1jpmD1 LEU 188 HG 0.03 0.10 -0.35 -0.04 1.64 1.38 1jpmD1 LEU 188 HD13 0.03 0.02 -0.09 -0.04 0.93 0.84 1jpmD1 LEU 188 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 1jpmD1 ARG 189 H 0.02 0.81 0.36 -0.55 8.46 9.10 1jpmD1 ARG 189 HA 0.00 0.08 0.89 -0.75 4.34 4.56 1jpmD1 ARG 189 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 1jpmD1 ARG 189 HB3 -0.03 -0.03 -0.10 -0.04 1.80 1.60 1jpmD1 ARG 189 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.51 1jpmD1 ARG 189 HG3 -0.00 0.02 -0.22 -0.04 1.67 1.42 1jpmD1 ARG 189 HD2 -0.02 -0.02 -0.20 -0.04 3.22 2.94 1jpmD1 ARG 189 HD3 -0.05 -0.07 -0.18 -0.04 3.22 2.88 1jpmD1 LEU 190 H 0.00 0.70 0.37 -0.55 8.37 8.90 1jpmD1 LEU 190 HA -0.01 0.31 1.09 -0.75 4.35 4.98 1jpmD1 LEU 190 HB2 0.04 -0.00 0.12 -0.04 1.64 1.76 1jpmD1 LEU 190 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.54 1jpmD1 LEU 190 HG 0.04 0.06 -0.17 -0.04 1.64 1.53 1jpmD1 LEU 190 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.86 1jpmD1 LEU 190 HD23 0.03 0.02 -0.20 -0.04 0.89 0.71 1jpmD1 ASP 191 H -0.07 0.62 0.28 -0.55 8.40 8.69 1jpmD1 ASP 191 HA -0.09 0.04 0.93 -0.75 4.63 4.76 1jpmD1 ASP 191 HB2 -0.08 0.04 -0.16 -0.04 2.71 2.47 1jpmD1 ASP 191 HB3 -0.10 0.00 0.10 -0.04 2.70 2.66 1jpmD1 ALA 192 H -0.19 0.54 0.07 -0.55 8.40 8.28 1jpmD1 ALA 192 HA -0.49 0.30 0.57 -0.75 4.34 3.96 1jpmD1 ALA 192 HB3 -0.82 0.01 -0.02 -0.04 1.41 0.54 1jpmD1 ASN 193 H -0.18 -0.02 -0.24 -0.55 8.53 7.55 1jpmD1 ASN 193 HA -0.13 -0.08 0.27 -0.75 4.76 4.07 1jpmD1 ASN 193 HB2 -0.17 0.15 -0.27 -0.04 2.88 2.55 1jpmD1 ASN 193 HB3 -0.13 -0.01 0.14 -0.04 2.79 2.74 1jpmD1 ASN 193 HD21 -0.12 -0.04 -0.07 -0.04 7.03 6.76 1jpmD1 ASN 193 HD22 -0.14 0.13 -0.16 -0.04 7.74 7.53 1jpmD1 GLN 194 H -0.14 0.73 -0.10 -0.55 8.47 8.41 1jpmD1 GLN 194 HA -0.07 0.07 -0.32 -0.75 4.36 3.29 1jpmD1 GLN 194 HB2 -0.14 0.19 -0.01 -0.04 2.15 2.16 1jpmD1 GLN 194 HB3 -0.13 -0.20 -0.09 -0.04 2.02 1.56 1jpmD1 GLN 194 HG2 -0.08 0.14 -0.04 -0.04 2.40 2.38 1jpmD1 GLN 194 HG3 -0.10 -0.14 -0.42 -0.04 2.39 1.69 1jpmD1 GLN 194 HE21 -0.10 0.05 -0.02 -0.04 6.97 6.85 1jpmD1 GLN 194 HE22 -0.09 0.00 -0.12 -0.04 7.69 7.44 1jpmD1 GLY 195 H -0.34 0.48 -0.43 -0.55 8.43 7.60 1jpmD1 GLY 195 HA2 -0.13 0.00 0.38 -0.51 4.01 3.75 1jpmD1 GLY 195 HA3 -0.38 0.10 0.36 -0.51 4.01 3.58 1jpmD1 TRP 196 H 0.02 0.47 -0.18 -0.55 7.97 7.73 1jpmD1 TRP 196 HA 0.01 0.21 1.09 -0.75 4.62 5.18 1jpmD1 TRP 196 HB2 0.01 0.05 -0.09 -0.04 3.23 3.15 1jpmD1 TRP 196 HB3 0.01 -0.10 -0.06 -0.04 3.23 3.03 1jpmD1 TRP 196 HD1 0.00 0.15 -0.07 -0.04 7.22 7.25 1jpmD1 TRP 196 HE1 -0.00 -0.03 -0.06 -0.04 10.20 10.07 1jpmD1 TRP 196 HE3 -0.00 -0.02 -0.05 -0.04 7.59 7.48 1jpmD1 TRP 196 HZ2 -0.00 -0.08 -0.06 -0.04 7.44 7.25 1jpmD1 TRP 196 HZ3 -0.00 0.03 -0.09 -0.04 7.13 7.02 1jpmD1 TRP 196 HH2 -0.00 0.02 -0.13 -0.04 7.19 7.03 1jpmD1 ARG 197 H 0.20 0.08 0.16 -0.55 8.46 8.35 1jpmD1 ARG 197 HA 0.11 0.16 0.62 -0.75 4.34 4.47 1jpmD1 ARG 197 HB2 0.06 -0.15 0.11 -0.04 1.90 1.88 1jpmD1 ARG 197 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 1jpmD1 ARG 197 HG2 0.07 0.06 0.04 -0.04 1.67 1.80 1jpmD1 ARG 197 HG3 0.10 0.04 0.05 -0.04 1.67 1.81 1jpmD1 ARG 197 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 1jpmD1 ARG 197 HD3 0.04 0.06 0.03 -0.04 3.22 3.31 1jpmD1 PRO 198 HA 0.07 0.12 0.33 -0.51 4.44 4.45 1jpmD1 PRO 198 HB2 0.03 -0.02 0.14 -0.04 2.28 2.39 1jpmD1 PRO 198 HB3 0.04 0.18 0.12 -0.04 2.02 2.31 1jpmD1 PRO 198 HG2 0.04 0.05 0.12 -0.04 2.03 2.20 1jpmD1 PRO 198 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 1jpmD1 PRO 198 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 1jpmD1 PRO 198 HD3 0.07 0.15 0.27 -0.04 3.65 4.10 1jpmD1 LYS 199 H 0.01 0.14 -0.07 -0.55 8.42 7.95 1jpmD1 LYS 199 HA -0.02 0.13 0.37 -0.75 4.32 4.05 1jpmD1 LYS 199 HB2 -0.01 0.05 0.09 -0.04 1.87 1.96 1jpmD1 LYS 199 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1jpmD1 LYS 199 HG2 -0.04 -0.01 -0.23 -0.04 1.46 1.14 1jpmD1 LYS 199 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 1jpmD1 LYS 199 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1jpmD1 LYS 199 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1jpmD1 LYS 199 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1jpmD1 LYS 199 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1jpmD1 GLU 200 H -0.01 0.04 -0.35 -0.55 8.60 7.73 1jpmD1 GLU 200 HA -0.14 0.07 0.44 -0.75 4.29 3.90 1jpmD1 GLU 200 HB2 -0.03 0.01 0.11 -0.04 2.09 2.13 1jpmD1 GLU 200 HB3 0.02 -0.06 0.16 -0.04 1.99 2.08 1jpmD1 GLU 200 HG2 -0.49 0.04 -0.22 -0.04 2.34 1.63 1jpmD1 GLU 200 HG3 -0.19 -0.02 0.06 -0.04 2.34 2.15 1jpmD1 ALA 201 H -0.02 0.61 -0.21 -0.55 8.40 8.23 1jpmD1 ALA 201 HA -0.76 -0.01 0.41 -0.75 4.34 3.23 1jpmD1 ALA 201 HB3 0.26 0.04 -0.07 -0.04 1.41 1.60 1jpmD1 VAL 202 H -0.06 0.57 -0.07 -0.55 8.24 8.13 1jpmD1 VAL 202 HA -0.05 0.07 0.33 -0.75 4.13 3.73 1jpmD1 VAL 202 HB -0.05 0.05 0.15 -0.04 2.12 2.22 1jpmD1 VAL 202 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1jpmD1 VAL 202 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 1jpmD1 THR 203 H -0.14 0.49 -0.19 -0.55 8.28 7.88 1jpmD1 THR 203 HA -0.10 0.04 0.37 -0.75 4.39 3.95 1jpmD1 THR 203 HB -0.19 0.08 0.15 -0.04 4.32 4.31 1jpmD1 THR 203 HG23 -0.10 -0.02 -0.06 -0.04 1.22 1.00 1jpmD1 ALA 204 H -0.43 0.58 -0.12 -0.55 8.40 7.88 1jpmD1 ALA 204 HA -0.28 -0.03 0.39 -0.75 4.34 3.66 1jpmD1 ALA 204 HB3 -1.03 0.00 0.10 -0.04 1.41 0.44 1jpmD1 ILE 205 H -0.25 0.69 -0.16 -0.55 8.25 7.97 1jpmD1 ILE 205 HA -0.05 0.01 0.52 -0.75 4.18 3.91 1jpmD1 ILE 205 HB -0.05 0.16 0.09 -0.04 1.89 2.05 1jpmD1 ILE 205 HG12 0.11 -0.08 -0.07 -0.04 1.49 1.42 1jpmD1 ILE 205 HG13 -0.10 0.07 0.00 -0.04 1.21 1.14 1jpmD1 ILE 205 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1jpmD1 ILE 205 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 1jpmD1 ARG 206 H -0.09 0.60 -0.05 -0.55 8.46 8.36 1jpmD1 ARG 206 HA -0.03 0.03 0.53 -0.75 4.34 4.11 1jpmD1 ARG 206 HB2 -0.06 0.10 0.18 -0.04 1.90 2.07 1jpmD1 ARG 206 HB3 -0.04 -0.05 0.06 -0.04 1.80 1.73 1jpmD1 ARG 206 HG2 -0.03 -0.04 0.10 -0.04 1.67 1.67 1jpmD1 ARG 206 HG3 -0.04 0.13 0.10 -0.04 1.67 1.82 1jpmD1 ARG 206 HD2 -0.04 -0.06 -0.06 -0.04 3.22 3.01 1jpmD1 ARG 206 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.11 1jpmD1 LYS 207 H -0.09 0.47 -0.24 -0.55 8.42 8.01 1jpmD1 LYS 207 HA -0.04 0.04 0.43 -0.75 4.32 4.00 1jpmD1 MET 208 H -0.04 0.32 -0.37 -0.55 8.47 7.84 1jpmD1 MET 208 HA -0.00 0.05 0.44 -0.75 4.52 4.26 1jpmD1 MET 208 HB2 0.00 0.18 0.13 -0.04 2.15 2.42 1jpmD1 MET 208 HB3 0.02 -0.07 -0.02 -0.04 2.03 1.93 1jpmD1 MET 208 HG2 0.02 -0.07 -0.02 -0.04 2.63 2.52 1jpmD1 MET 208 HG3 -0.01 0.37 0.11 -0.04 2.56 2.98 1jpmD1 MET 208 HE3 0.12 0.02 -0.22 -0.04 2.10 1.97 1jpmD1 GLU 209 H -0.02 0.38 -0.23 -0.55 8.60 8.19 1jpmD1 GLU 209 HA -0.00 -0.02 0.50 -0.75 4.29 4.01 1jpmD1 GLU 209 HB2 -0.01 0.15 0.25 -0.04 2.09 2.43 1jpmD1 GLU 209 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1jpmD1 GLU 209 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1jpmD1 GLU 209 HG3 -0.01 0.17 0.09 -0.04 2.34 2.55 1jpmD1 ASP 210 H -0.02 0.63 0.00 -0.55 8.40 8.46 1jpmD1 ASP 210 HA -0.01 0.03 0.36 -0.75 4.63 4.25 1jpmD1 ASP 210 HB2 -0.02 0.08 0.10 -0.04 2.71 2.83 1jpmD1 ASP 210 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.66 1jpmD1 ALA 211 H -0.01 0.27 -0.62 -0.55 8.40 7.50 1jpmD1 ALA 211 HA -0.00 0.07 0.51 -0.75 4.34 4.17 1jpmD1 ALA 211 HB3 -0.00 -0.02 0.08 -0.04 1.41 1.44 1jpmD1 GLY 212 H -0.00 0.70 -0.58 -0.55 8.43 8.00 1jpmD1 GLY 212 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 1jpmD1 GLY 212 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 1jpmD1 LEU 213 H 0.01 0.47 -0.16 -0.55 8.37 8.14 1jpmD1 LEU 213 HA 0.01 0.15 0.39 -0.75 4.35 4.15 1jpmD1 LEU 213 HB2 0.02 -0.06 -0.04 -0.04 1.64 1.51 1jpmD1 LEU 213 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1jpmD1 LEU 213 HG 0.01 0.07 -0.06 -0.04 1.64 1.62 1jpmD1 LEU 213 HD13 0.02 -0.06 -0.01 -0.04 0.93 0.84 1jpmD1 LEU 213 HD23 0.01 0.02 -0.14 -0.04 0.89 0.75 1jpmD1 GLY 214 H 0.01 0.02 -0.32 -0.55 8.43 7.60 1jpmD1 GLY 214 HA2 0.01 -0.00 0.22 -0.51 4.01 3.72 1jpmD1 GLY 214 HA3 0.01 0.12 0.29 -0.51 4.01 3.91 1jpmD1 ILE 215 H 0.02 -0.02 -0.15 -0.55 8.25 7.55 1jpmD1 ILE 215 HA 0.02 0.14 0.48 -0.75 4.18 4.07 1jpmD1 ILE 215 HB 0.03 -0.03 -0.03 -0.04 1.89 1.81 1jpmD1 ILE 215 HG12 0.03 -0.06 -0.16 -0.04 1.49 1.26 1jpmD1 ILE 215 HG13 0.05 -0.06 -0.11 -0.04 1.21 1.05 1jpmD1 ILE 215 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.73 1jpmD1 ILE 215 HD13 0.04 0.04 -0.22 -0.04 0.88 0.70 1jpmD1 GLU 216 H 0.02 0.53 0.36 -0.55 8.60 8.96 1jpmD1 GLU 216 HA 0.00 0.11 0.47 -0.75 4.29 4.12 1jpmD1 GLU 216 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1jpmD1 GLU 216 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 1jpmD1 GLU 216 HG2 -0.01 0.00 -0.15 -0.04 2.34 2.14 1jpmD1 GLU 216 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 1jpmD1 LEU 217 H 0.01 0.20 0.17 -0.55 8.37 8.21 1jpmD1 LEU 217 HA 0.01 0.29 0.45 -0.75 4.35 4.34 1jpmD1 LEU 217 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.46 1jpmD1 LEU 217 HB3 -0.02 0.21 -0.24 -0.04 1.64 1.55 1jpmD1 LEU 217 HG -0.02 -0.11 -0.11 -0.04 1.64 1.36 1jpmD1 LEU 217 HD13 -0.03 -0.03 -0.45 -0.04 0.93 0.39 1jpmD1 LEU 217 HD23 -0.05 0.01 -0.24 -0.04 0.89 0.57 1jpmD1 VAL 218 H 0.02 0.62 0.21 -0.55 8.24 8.55 1jpmD1 VAL 218 HA 0.02 0.20 0.99 -0.75 4.13 4.58 1jpmD1 VAL 218 HB 0.09 0.03 0.04 -0.04 2.12 2.24 1jpmD1 VAL 218 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.86 1jpmD1 VAL 218 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 1jpmD1 GLU 219 H -0.03 0.64 0.31 -0.55 8.60 8.97 1jpmD1 GLU 219 HA -0.02 0.22 0.80 -0.75 4.29 4.53 1jpmD1 GLU 219 HB2 -0.07 -0.17 0.15 -0.04 2.09 1.96 1jpmD1 GLU 219 HB3 -0.06 -0.06 -0.02 -0.04 1.99 1.81 1jpmD1 GLU 219 HG2 -0.05 0.03 -0.16 -0.04 2.34 2.12 1jpmD1 GLU 219 HG3 -0.05 0.18 -0.06 -0.04 2.34 2.37 1jpmD1 GLN 220 H -0.02 0.72 0.34 -0.55 8.47 8.97 1jpmD1 GLN 220 HA -0.00 0.11 0.39 -0.75 4.36 4.11 1jpmD1 GLN 220 HB2 -0.04 -0.14 0.18 -0.04 2.15 2.11 1jpmD1 GLN 220 HB3 -0.07 -0.08 0.10 -0.04 2.02 1.93 1jpmD1 GLN 220 HG2 -0.03 -0.10 0.05 -0.04 2.40 2.28 1jpmD1 GLN 220 HG3 -0.03 0.35 -0.02 -0.04 2.39 2.65 1jpmD1 GLN 220 HE21 0.04 0.07 -0.12 -0.04 6.97 6.92 1jpmD1 GLN 220 HE22 0.03 0.38 -0.34 -0.04 7.69 7.71 1jpmD1 PRO 221 HA -0.07 0.02 0.43 -0.51 4.44 4.31 1jpmD1 PRO 221 HB2 0.36 0.00 -0.12 -0.04 2.28 2.48 1jpmD1 PRO 221 HB3 0.30 0.05 -0.05 -0.04 2.02 2.27 1jpmD1 PRO 221 HG2 0.11 -0.04 0.01 -0.04 2.03 2.06 1jpmD1 PRO 221 HG3 0.11 0.14 -0.05 -0.04 2.03 2.20 1jpmD1 PRO 221 HD2 0.04 0.07 0.06 -0.04 3.68 3.81 1jpmD1 PRO 221 HD3 0.05 0.22 -0.29 -0.04 3.65 3.59 1jpmD1 VAL 222 H 0.07 0.08 -0.19 -0.55 8.24 7.64 1jpmD1 VAL 222 HA 0.11 0.50 0.89 -0.75 4.13 4.88 1jpmD1 VAL 222 HB 0.11 -0.12 0.13 -0.04 2.12 2.19 1jpmD1 VAL 222 HG13 0.12 0.01 -0.34 -0.04 0.97 0.72 1jpmD1 VAL 222 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 1jpmD1 HIS 223 H 0.17 0.14 0.16 -0.55 8.41 8.33 1jpmD1 HIS 223 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1jpmD1 HIS 223 HB2 0.02 0.14 0.17 -0.04 3.26 3.55 1jpmD1 HIS 223 HB3 0.02 -0.11 0.12 -0.04 3.20 3.18 1jpmD1 HIS 223 HD2 0.01 0.09 0.04 -0.04 6.97 7.06 1jpmD1 HIS 223 HE1 -0.00 0.06 0.01 -0.04 7.75 7.78 1jpmD1 LYS 224 H -0.23 0.19 0.15 -0.55 8.42 7.97 1jpmD1 LYS 224 HA 0.06 0.04 0.23 -0.75 4.32 3.89 1jpmD1 LYS 224 HB2 0.08 0.13 -0.35 -0.04 1.87 1.69 1jpmD1 LYS 224 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 1jpmD1 LYS 224 HG2 -0.09 -0.08 0.04 -0.04 1.46 1.29 1jpmD1 LYS 224 HG3 0.09 0.05 -0.26 -0.04 1.46 1.29 1jpmD1 LYS 224 HD2 0.03 0.14 -0.03 -0.04 1.69 1.79 1jpmD1 LYS 224 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1jpmD1 LYS 224 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1jpmD1 LYS 224 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1jpmD1 ASP 225 H 0.61 0.04 -0.29 -0.55 8.40 8.21 1jpmD1 ASP 225 HA 0.07 0.21 0.68 -0.75 4.63 4.84 1jpmD1 ASP 225 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.63 1jpmD1 ASP 225 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 1jpmD1 ASP 226 H 0.14 0.43 -0.40 -0.55 8.40 8.03 1jpmD1 ASP 226 HA 0.02 0.13 0.70 -0.75 4.63 4.73 1jpmD1 ASP 226 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 1jpmD1 ASP 226 HB3 0.08 0.09 0.21 -0.04 2.70 3.04 1jpmD1 LEU 227 H 0.03 0.43 0.02 -0.55 8.37 8.30 1jpmD1 LEU 227 HA 0.04 0.10 0.39 -0.75 4.35 4.13 1jpmD1 LEU 227 HB2 0.02 -0.02 0.10 -0.04 1.64 1.71 1jpmD1 LEU 227 HB3 0.03 0.07 -0.02 -0.04 1.64 1.68 1jpmD1 LEU 227 HG 0.04 0.07 0.00 -0.04 1.64 1.70 1jpmD1 LEU 227 HD13 0.03 0.02 -0.03 -0.04 0.93 0.90 1jpmD1 LEU 227 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1jpmD1 ALA 228 H 0.02 0.12 -0.01 -0.55 8.40 7.99 1jpmD1 ALA 228 HA 0.02 0.18 0.40 -0.75 4.34 4.18 1jpmD1 ALA 228 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1jpmD1 GLY 229 H 0.03 0.02 -0.38 -0.55 8.43 7.56 1jpmD1 GLY 229 HA2 0.03 0.06 0.44 -0.51 4.01 4.02 1jpmD1 GLY 229 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 1jpmD1 LEU 230 H 0.04 0.53 -0.10 -0.55 8.37 8.30 1jpmD1 LEU 230 HA 0.05 -0.10 0.39 -0.75 4.35 3.93 1jpmD1 LEU 230 HB2 0.05 0.01 0.08 -0.04 1.64 1.73 1jpmD1 LEU 230 HB3 0.03 0.14 0.17 -0.04 1.64 1.94 1jpmD1 LEU 230 HG 0.03 0.33 -0.12 -0.04 1.64 1.83 1jpmD1 LEU 230 HD13 0.04 -0.05 -0.02 -0.04 0.93 0.86 1jpmD1 LEU 230 HD23 0.03 -0.04 -0.13 -0.04 0.89 0.71 1jpmD1 LYS 231 H 0.02 0.55 -0.15 -0.55 8.42 8.29 1jpmD1 LYS 231 HA 0.01 0.24 0.52 -0.75 4.32 4.34 1jpmD1 LYS 231 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 1jpmD1 LYS 231 HB3 0.01 0.01 0.13 -0.04 1.79 1.91 1jpmD1 LYS 231 HG2 0.01 -0.09 -0.20 -0.04 1.46 1.14 1jpmD1 LYS 231 HG3 0.00 0.21 0.05 -0.04 1.46 1.69 1jpmD1 LYS 231 HD2 0.00 0.03 -0.11 -0.04 1.69 1.57 1jpmD1 LYS 231 HD3 0.01 -0.14 -0.03 -0.04 1.68 1.47 1jpmD1 LYS 231 HE2 0.00 -0.12 -0.02 -0.04 2.99 2.81 1jpmD1 LYS 231 HE3 -0.00 0.20 0.02 -0.04 2.99 3.18 1jpmD1 LYS 232 H 0.02 0.38 -0.17 -0.55 8.42 8.09 1jpmD1 LYS 232 HA 0.01 0.05 0.39 -0.75 4.32 4.01 1jpmD1 LYS 232 HB2 0.01 -0.00 0.11 -0.04 1.87 1.95 1jpmD1 LYS 232 HB3 0.02 0.07 0.20 -0.04 1.79 2.04 1jpmD1 LYS 232 HG2 0.01 0.03 -0.41 -0.04 1.46 1.05 1jpmD1 LYS 232 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1jpmD1 LYS 232 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.55 1jpmD1 LYS 232 HD3 0.00 -0.06 -0.22 -0.04 1.68 1.36 1jpmD1 LYS 232 HE2 0.01 0.07 -0.02 -0.04 2.99 3.00 1jpmD1 LYS 232 HE3 0.01 -0.10 -0.03 -0.04 2.99 2.83 1jpmD1 VAL 233 H 0.03 0.44 -0.19 -0.55 8.24 7.97 1jpmD1 VAL 233 HA 0.02 -0.03 0.36 -0.75 4.13 3.72 1jpmD1 VAL 233 HB 0.05 0.18 0.12 -0.04 2.12 2.42 1jpmD1 VAL 233 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.79 1jpmD1 VAL 233 HG23 0.07 0.01 0.00 -0.04 0.95 0.99 1jpmD1 THR 234 H 0.02 0.47 -0.13 -0.55 8.28 8.09 1jpmD1 THR 234 HA 0.02 -0.04 0.40 -0.75 4.39 4.01 1jpmD1 THR 234 HB 0.01 0.17 0.16 -0.04 4.32 4.63 1jpmD1 THR 234 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 1jpmD1 ASP 235 H 0.01 0.56 -0.10 -0.55 8.40 8.32 1jpmD1 ASP 235 HA 0.00 0.12 0.52 -0.75 4.63 4.52 1jpmD1 ASP 235 HB2 0.00 0.00 0.07 -0.04 2.71 2.74 1jpmD1 ASP 235 HB3 -0.00 -0.08 0.10 -0.04 2.70 2.68 1jpmD1 ALA 236 H 0.00 0.31 -0.36 -0.55 8.40 7.81 1jpmD1 ALA 236 HA -0.01 0.14 0.84 -0.75 4.34 4.56 1jpmD1 ALA 236 HB3 -0.01 -0.05 0.07 -0.04 1.41 1.39 1jpmD1 THR 237 H 0.00 0.41 -0.14 -0.55 8.28 8.00 1jpmD1 THR 237 HA -0.01 0.11 0.97 -0.75 4.39 4.72 1jpmD1 THR 237 HB 0.00 -0.25 0.08 -0.04 4.32 4.11 1jpmD1 THR 237 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.04 1jpmD1 ASP 238 H -0.00 0.05 0.14 -0.55 8.40 8.05 1jpmD1 ASP 238 HA -0.00 0.20 0.62 -0.75 4.63 4.70 1jpmD1 ASP 238 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.65 1jpmD1 ASP 238 HB3 -0.00 0.03 0.08 -0.04 2.70 2.76 1jpmD1 THR 239 H 0.00 -0.12 -0.08 -0.55 8.28 7.53 1jpmD1 THR 239 HA 0.01 0.22 0.48 -0.75 4.39 4.34 1jpmD1 THR 239 HB 0.02 -0.08 -0.01 -0.04 4.32 4.20 1jpmD1 THR 239 HG23 0.03 0.07 -0.26 -0.04 1.22 1.01 1jpmD1 PRO 240 HA 0.00 0.08 0.51 -0.51 4.44 4.52 1jpmD1 PRO 240 HB2 -0.01 -0.09 -0.06 -0.04 2.28 2.07 1jpmD1 PRO 240 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1jpmD1 PRO 240 HG2 -0.00 0.09 0.37 -0.04 2.03 2.45 1jpmD1 PRO 240 HG3 -0.01 0.04 0.16 -0.04 2.03 2.18 1jpmD1 PRO 240 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1jpmD1 PRO 240 HD3 -0.00 0.23 0.23 -0.04 3.65 4.07 1jpmD1 ILE 241 H 0.00 0.18 0.23 -0.55 8.25 8.12 1jpmD1 ILE 241 HA 0.02 0.20 0.97 -0.75 4.18 4.62 1jpmD1 ILE 241 HB 0.02 -0.04 0.19 -0.04 1.89 2.02 1jpmD1 ILE 241 HG12 0.02 0.25 -0.08 -0.04 1.49 1.64 1jpmD1 ILE 241 HG13 0.04 -0.03 -0.25 -0.04 1.21 0.92 1jpmD1 ILE 241 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1jpmD1 ILE 241 HD13 0.06 -0.01 -0.21 -0.04 0.88 0.68 1jpmD1 MET 242 H 0.00 0.66 0.23 -0.55 8.47 8.81 1jpmD1 MET 242 HA -0.02 0.25 0.95 -0.75 4.52 4.95 1jpmD1 MET 242 HB2 -0.03 0.08 -0.27 -0.04 2.15 1.89 1jpmD1 MET 242 HB3 -0.03 -0.10 -0.12 -0.04 2.03 1.74 1jpmD1 MET 242 HG2 -0.04 -0.00 -0.51 -0.04 2.63 2.04 1jpmD1 MET 242 HG3 -0.04 0.01 -0.57 -0.04 2.56 1.92 1jpmD1 MET 242 HE3 -0.08 0.04 -0.30 -0.04 2.10 1.72 1jpmD1 ALA 243 H -0.01 0.82 0.30 -0.55 8.40 8.96 1jpmD1 ALA 243 HA 0.00 -0.04 0.68 -0.75 4.34 4.23 1jpmD1 ALA 243 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 1jpmD1 ASP 244 H -0.01 -0.01 0.16 -0.55 8.40 7.99 1jpmD1 ASP 244 HA -0.05 0.36 0.94 -0.75 4.63 5.12 1jpmD1 ASP 244 HB2 -0.06 0.05 -0.08 -0.04 2.71 2.59 1jpmD1 ASP 244 HB3 -0.05 -0.16 0.19 -0.04 2.70 2.63 1jpmD1 GLU 245 H -0.02 0.12 0.15 -0.55 8.60 8.31 1jpmD1 GLU 245 HA 0.07 0.15 0.33 -0.75 4.29 4.08 1jpmD1 GLU 245 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 1jpmD1 GLU 245 HB3 0.14 0.06 0.07 -0.04 1.99 2.22 1jpmD1 GLU 245 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1jpmD1 GLU 245 HG3 0.04 0.03 0.02 -0.04 2.34 2.40 1jpmD1 SER 246 H 0.06 -0.13 -0.40 -0.55 8.46 7.44 1jpmD1 SER 246 HA 0.10 0.21 0.51 -0.75 4.49 4.56 1jpmD1 SER 246 HB2 0.05 -0.13 -0.03 -0.04 3.95 3.80 1jpmD1 SER 246 HB3 0.06 0.05 0.01 -0.04 3.93 4.01 1jpmD1 VAL 247 H 0.09 0.52 -0.44 -0.55 8.24 7.86 1jpmD1 VAL 247 HA 0.14 0.09 0.88 -0.75 4.13 4.48 1jpmD1 VAL 247 HB 0.03 0.07 -0.04 -0.04 2.12 2.13 1jpmD1 VAL 247 HG13 0.05 -0.01 -0.35 -0.04 0.97 0.62 1jpmD1 VAL 247 HG23 0.04 -0.00 -0.35 -0.04 0.95 0.60 1jpmD1 PHE 248 H 0.28 -0.00 0.04 -0.55 8.34 8.11 1jpmD1 PHE 248 HA -0.01 0.13 0.74 -0.75 4.62 4.73 1jpmD1 PHE 248 HB2 -0.00 -0.09 0.12 -0.04 3.15 3.14 1jpmD1 PHE 248 HB3 -0.01 0.18 -0.05 -0.04 3.06 3.13 1jpmD1 PHE 248 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.16 1jpmD1 PHE 248 HE2 -0.02 -0.02 0.03 -0.04 7.38 7.33 1jpmD1 PHE 248 HZ -0.02 0.16 0.01 -0.04 7.32 7.43 1jpmD1 THR 249 H 0.17 -0.05 0.14 -0.55 8.28 7.99 1jpmD1 THR 249 HA 0.06 0.34 0.84 -0.75 4.39 4.87 1jpmD1 THR 249 HB 0.04 0.07 0.16 -0.04 4.32 4.54 1jpmD1 THR 249 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 1jpmD1 PRO 250 HA 0.07 0.12 0.42 -0.51 4.44 4.55 1jpmD1 PRO 250 HB2 0.06 0.08 -0.05 -0.04 2.28 2.33 1jpmD1 PRO 250 HB3 0.06 0.07 -0.01 -0.04 2.02 2.09 1jpmD1 PRO 250 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1jpmD1 PRO 250 HG3 0.02 0.09 0.09 -0.04 2.03 2.20 1jpmD1 PRO 250 HD2 0.02 0.13 0.26 -0.04 3.68 4.05 1jpmD1 PRO 250 HD3 0.02 0.20 0.14 -0.04 3.65 3.97 1jpmD1 ARG 251 H 0.05 0.13 -0.18 -0.55 8.46 7.91 1jpmD1 ARG 251 HA 0.08 0.16 0.44 -0.75 4.34 4.26 1jpmD1 ARG 251 HB2 0.02 0.06 0.08 -0.04 1.90 2.01 1jpmD1 ARG 251 HB3 0.03 -0.05 0.05 -0.04 1.80 1.80 1jpmD1 ARG 251 HG2 0.03 -0.00 -0.15 -0.04 1.67 1.50 1jpmD1 ARG 251 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1jpmD1 ARG 251 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 1jpmD1 ARG 251 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 1jpmD1 GLN 252 H 0.08 0.04 -0.21 -0.55 8.47 7.84 1jpmD1 GLN 252 HA 0.08 0.10 0.50 -0.75 4.36 4.29 1jpmD1 GLN 252 HB2 0.10 -0.07 0.15 -0.04 2.15 2.28 1jpmD1 GLN 252 HB3 0.08 0.27 0.19 -0.04 2.02 2.52 1jpmD1 GLN 252 HG2 0.04 0.08 0.05 -0.04 2.40 2.53 1jpmD1 GLN 252 HG3 0.05 -0.11 0.09 -0.04 2.39 2.38 1jpmD1 GLN 252 HE21 -0.12 0.04 0.02 -0.04 6.97 6.87 1jpmD1 GLN 252 HE22 -0.02 0.03 0.03 -0.04 7.69 7.68 1jpmD1 ALA 253 H 0.09 0.32 -0.36 -0.55 8.40 7.91 1jpmD1 ALA 253 HA 0.05 0.03 0.35 -0.75 4.34 4.02 1jpmD1 ALA 253 HB3 0.07 0.06 0.03 -0.04 1.41 1.52 1jpmD1 PHE 254 H 0.22 0.46 -0.20 -0.55 8.34 8.26 1jpmD1 PHE 254 HA 0.02 0.07 0.34 -0.75 4.62 4.30 1jpmD1 PHE 254 HB2 0.02 0.06 0.15 -0.04 3.15 3.34 1jpmD1 PHE 254 HB3 0.02 0.13 0.14 -0.04 3.06 3.31 1jpmD1 PHE 254 HD2 0.02 0.00 -0.16 -0.04 7.28 7.10 1jpmD1 PHE 254 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1jpmD1 PHE 254 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1jpmD1 GLU 255 H 0.18 0.34 -0.26 -0.55 8.60 8.32 1jpmD1 GLU 255 HA 0.14 0.05 0.43 -0.75 4.29 4.16 1jpmD1 GLU 255 HB2 0.12 0.01 0.10 -0.04 2.09 2.28 1jpmD1 GLU 255 HB3 0.08 0.09 0.16 -0.04 1.99 2.28 1jpmD1 GLU 255 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 1jpmD1 GLU 255 HG3 0.05 -0.01 -0.27 -0.04 2.34 2.07 1jpmD1 VAL 256 H 0.04 0.52 -0.14 -0.55 8.24 8.11 1jpmD1 VAL 256 HA 0.01 -0.02 0.41 -0.75 4.13 3.77 1jpmD1 VAL 256 HB 0.02 0.13 0.11 -0.04 2.12 2.34 1jpmD1 VAL 256 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 1jpmD1 VAL 256 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.88 1jpmD1 LEU 257 H -0.06 0.62 -0.16 -0.55 8.37 8.22 1jpmD1 LEU 257 HA -0.07 0.07 0.44 -0.75 4.35 4.04 1jpmD1 LEU 257 HB2 -0.22 0.03 0.08 -0.04 1.64 1.49 1jpmD1 LEU 257 HB3 -0.15 0.04 -0.05 -0.04 1.64 1.44 1jpmD1 LEU 257 HG -0.04 0.00 -0.03 -0.04 1.64 1.53 1jpmD1 LEU 257 HD13 -0.05 -0.00 -0.31 -0.04 0.93 0.53 1jpmD1 LEU 257 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.74 1jpmD1 GLN 258 H -0.22 0.59 -0.10 -0.55 8.47 8.19 1jpmD1 GLN 258 HA -0.20 0.04 0.41 -0.75 4.36 3.85 1jpmD1 GLN 258 HB2 -0.38 0.00 0.13 -0.04 2.15 1.86 1jpmD1 GLN 258 HB3 -0.06 0.01 0.21 -0.04 2.02 2.14 1jpmD1 GLN 258 HG2 -0.00 0.02 -0.31 -0.04 2.40 2.07 1jpmD1 GLN 258 HG3 -0.00 -0.02 0.02 -0.04 2.39 2.34 1jpmD1 GLN 258 HE21 0.12 -0.06 -0.03 -0.04 6.97 6.97 1jpmD1 GLN 258 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 1jpmD1 THR 259 H -0.04 0.37 -0.28 -0.55 8.28 7.79 1jpmD1 THR 259 HA -0.01 0.13 0.65 -0.75 4.39 4.40 1jpmD1 THR 259 HB 0.00 -0.06 0.05 -0.04 4.32 4.28 1jpmD1 THR 259 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1jpmD1 ARG 260 H -0.04 0.26 -0.47 -0.55 8.46 7.65 1jpmD1 ARG 260 HA -0.03 0.08 0.35 -0.75 4.34 3.98 1jpmD1 ARG 260 HB2 -0.01 0.15 -0.05 -0.04 1.90 1.94 1jpmD1 ARG 260 HB3 -0.02 -0.05 0.19 -0.04 1.80 1.88 1jpmD1 ARG 260 HG2 -0.03 0.03 0.03 -0.04 1.67 1.65 1jpmD1 ARG 260 HG3 -0.04 0.12 -0.18 -0.04 1.67 1.53 1jpmD1 ARG 260 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1jpmD1 ARG 260 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1jpmD1 SER 261 H -0.01 0.47 0.00 -0.55 8.46 8.37 1jpmD1 SER 261 HA 0.00 0.15 0.55 -0.75 4.49 4.44 1jpmD1 SER 261 HB2 0.01 -0.04 0.03 -0.04 3.95 3.91 1jpmD1 SER 261 HB3 0.02 -0.10 0.04 -0.04 3.93 3.84 1jpmD1 ALA 262 H -0.01 0.27 -0.17 -0.55 8.40 7.95 1jpmD1 ALA 262 HA 0.00 0.13 0.68 -0.75 4.34 4.40 1jpmD1 ALA 262 HB3 0.00 -0.01 -0.10 -0.04 1.41 1.26 1jpmD1 ASP 263 H -0.00 0.41 0.34 -0.55 8.40 8.60 1jpmD1 ASP 263 HA -0.01 0.20 0.68 -0.75 4.63 4.74 1jpmD1 ASP 263 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.70 1jpmD1 ASP 263 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1jpmD1 LEU 264 H -0.02 0.31 0.26 -0.55 8.37 8.38 1jpmD1 LEU 264 HA -0.03 0.37 0.80 -0.75 4.35 4.73 1jpmD1 LEU 264 HB2 -0.03 -0.18 -0.20 -0.04 1.64 1.19 1jpmD1 LEU 264 HB3 -0.05 0.02 -0.06 -0.04 1.64 1.51 1jpmD1 LEU 264 HG -0.03 -0.10 -0.64 -0.04 1.64 0.84 1jpmD1 LEU 264 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1jpmD1 LEU 264 HD23 -0.05 0.05 -0.06 -0.04 0.89 0.79 1jpmD1 ILE 265 H -0.04 0.52 0.23 -0.55 8.25 8.42 1jpmD1 ILE 265 HA -0.02 0.12 1.01 -0.75 4.18 4.54 1jpmD1 ILE 265 HB -0.01 0.06 -0.03 -0.04 1.89 1.87 1jpmD1 ILE 265 HG12 -0.00 -0.06 -0.10 -0.04 1.49 1.29 1jpmD1 ILE 265 HG13 -0.01 0.02 -0.62 -0.04 1.21 0.56 1jpmD1 ILE 265 HG23 0.00 -0.03 -0.31 -0.04 0.93 0.56 1jpmD1 ILE 265 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 1jpmD1 ASN 266 H -0.03 0.74 0.28 -0.55 8.53 8.98 1jpmD1 ASN 266 HA -0.05 0.13 0.82 -0.75 4.76 4.90 1jpmD1 ASN 266 HB2 -0.06 -0.03 -0.10 -0.04 2.88 2.66 1jpmD1 ASN 266 HB3 -0.06 -0.07 0.14 -0.04 2.79 2.76 1jpmD1 ASN 266 HD21 -0.08 -0.04 -0.17 -0.04 7.03 6.71 1jpmD1 ASN 266 HD22 -0.07 -0.06 -0.14 -0.04 7.74 7.42 1jpmD1 ILE 267 H -0.00 0.82 0.36 -0.55 8.25 8.88 1jpmD1 ILE 267 HA -0.02 0.21 0.89 -0.75 4.18 4.51 1jpmD1 ILE 267 HB 0.16 0.07 0.12 -0.04 1.89 2.20 1jpmD1 ILE 267 HG12 0.05 0.00 -0.19 -0.04 1.49 1.31 1jpmD1 ILE 267 HG13 0.04 0.04 -0.26 -0.04 1.21 0.99 1jpmD1 ILE 267 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 1jpmD1 ILE 267 HD13 0.17 0.02 -0.09 -0.04 0.88 0.94 1jpmD1 LYS 268 H -0.06 0.34 0.16 -0.55 8.42 8.30 1jpmD1 LYS 268 HA 0.04 0.28 0.73 -0.75 4.32 4.61 1jpmD1 LYS 268 HB2 -0.14 -0.01 -0.01 -0.04 1.87 1.67 1jpmD1 LYS 268 HB3 -0.04 -0.14 -0.07 -0.04 1.79 1.49 1jpmD1 LYS 268 HG2 -0.01 0.02 -0.43 -0.04 1.46 1.00 1jpmD1 LYS 268 HG3 -0.07 0.07 -0.62 -0.04 1.46 0.80 1jpmD1 LYS 268 HD2 -0.13 -0.02 -0.19 -0.04 1.69 1.31 1jpmD1 LYS 268 HD3 -0.05 -0.06 -0.29 -0.04 1.68 1.23 1jpmD1 LYS 268 HE2 -0.06 -0.03 -0.10 -0.04 2.99 2.76 1jpmD1 LYS 268 HE3 -0.09 0.04 -0.19 -0.04 2.99 2.70 1jpmD1 LEU 269 H 0.02 0.29 0.11 -0.55 8.37 8.23 1jpmD1 LEU 269 HA -0.09 0.19 0.38 -0.75 4.35 4.07 1jpmD1 LEU 269 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1jpmD1 LEU 269 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1jpmD1 LEU 269 HG 0.03 0.05 0.04 -0.04 1.64 1.72 1jpmD1 LEU 269 HD13 -0.01 0.03 -0.17 -0.04 0.93 0.74 1jpmD1 LEU 269 HD23 -0.20 0.00 -0.24 -0.04 0.89 0.41 1jpmD1 MET 270 H -0.03 0.08 -0.17 -0.55 8.47 7.80 1jpmD1 MET 270 HA -0.01 0.11 0.32 -0.75 4.52 4.19 1jpmD1 MET 270 HB2 -0.03 -0.02 -0.03 -0.04 2.15 2.02 1jpmD1 MET 270 HB3 -0.00 -0.00 -0.07 -0.04 2.03 1.92 1jpmD1 MET 270 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 1jpmD1 MET 270 HG3 0.01 0.04 -0.00 -0.04 2.56 2.56 1jpmD1 MET 270 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1jpmD1 LYS 271 H -0.12 0.13 -0.36 -0.55 8.42 7.52 1jpmD1 LYS 271 HA -0.04 0.04 0.50 -0.75 4.32 4.07 1jpmD1 LYS 271 HB2 -0.29 0.09 0.18 -0.04 1.87 1.80 1jpmD1 LYS 271 HB3 -0.71 0.04 0.08 -0.04 1.79 1.16 1jpmD1 LYS 271 HG2 -1.04 -0.02 -0.07 -0.04 1.46 0.29 1jpmD1 LYS 271 HG3 -0.38 -0.16 -0.07 -0.04 1.46 0.81 1jpmD1 LYS 271 HD2 -1.40 0.10 -0.10 -0.04 1.69 0.25 1jpmD1 LYS 271 HD3 -0.56 -0.11 -0.14 -0.04 1.68 0.83 1jpmD1 LYS 271 HE2 -0.24 -0.19 -0.09 -0.04 2.99 2.43 1jpmD1 LYS 271 HE3 -0.30 0.02 0.12 -0.04 2.99 2.79 1jpmD1 ALA 272 H -0.07 0.32 -0.00 -0.55 8.40 8.10 1jpmD1 ALA 272 HA 0.02 0.23 0.52 -0.75 4.34 4.36 1jpmD1 ALA 272 HB3 -0.07 -0.03 0.05 -0.04 1.41 1.32 1jpmD1 GLY 273 H -0.01 0.17 -0.53 -0.55 8.43 7.51 1jpmD1 GLY 273 HA2 -0.02 0.28 0.37 -0.51 4.01 4.13 1jpmD1 GLY 273 HA3 -0.03 0.10 0.47 -0.51 4.01 4.03 1jpmD1 GLY 274 H -0.06 0.37 -0.04 -0.55 8.43 8.14 1jpmD1 GLY 274 HA2 -0.05 0.01 0.28 -0.51 4.01 3.73 1jpmD1 GLY 274 HA3 -0.04 0.24 0.94 -0.51 4.01 4.64 1jpmD1 ILE 275 H -0.13 0.20 0.10 -0.55 8.25 7.87 1jpmD1 ILE 275 HA -0.52 0.10 0.55 -0.75 4.18 3.57 1jpmD1 ILE 275 HB -0.96 0.02 0.07 -0.04 1.89 0.98 1jpmD1 ILE 275 HG12 -0.30 0.05 -0.05 -0.04 1.49 1.16 1jpmD1 ILE 275 HG13 -0.21 -0.14 -0.07 -0.04 1.21 0.74 1jpmD1 ILE 275 HG23 -0.61 0.04 -0.13 -0.04 0.93 0.19 1jpmD1 ILE 275 HD13 -0.17 0.03 -0.04 -0.04 0.88 0.67 1jpmD1 SER 276 H -0.02 0.11 -0.06 -0.55 8.46 7.95 1jpmD1 SER 276 HA 0.01 0.14 0.35 -0.75 4.49 4.24 1jpmD1 SER 276 HB2 0.02 0.07 -0.02 -0.04 3.95 3.98 1jpmD1 SER 276 HB3 0.11 0.02 0.07 -0.04 3.93 4.08 1jpmD1 GLY 277 H -0.08 0.15 -0.34 -0.55 8.43 7.62 1jpmD1 GLY 277 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1jpmD1 GLY 277 HA3 -0.05 0.21 0.26 -0.51 4.01 3.92 1jpmD1 ALA 278 H -0.23 0.25 -0.31 -0.55 8.40 7.57 1jpmD1 ALA 278 HA -0.10 0.01 0.32 -0.75 4.34 3.81 1jpmD1 ALA 278 HB3 -0.74 0.03 0.02 -0.04 1.41 0.68 1jpmD1 GLU 279 H -0.24 0.60 -0.25 -0.55 8.60 8.16 1jpmD1 GLU 279 HA 0.36 0.03 0.38 -0.75 4.29 4.30 1jpmD1 GLU 279 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1jpmD1 GLU 279 HB3 0.03 0.12 0.11 -0.04 1.99 2.21 1jpmD1 GLU 279 HG2 0.12 -0.02 -0.11 -0.04 2.34 2.28 1jpmD1 GLU 279 HG3 0.22 0.01 0.05 -0.04 2.34 2.58 1jpmD1 LYS 280 H 0.01 0.34 -0.29 -0.55 8.42 7.93 1jpmD1 LYS 280 HA 0.06 0.06 0.46 -0.75 4.32 4.16 1jpmD1 LYS 280 HB2 0.03 0.10 0.20 -0.04 1.87 2.16 1jpmD1 LYS 280 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 1jpmD1 LYS 280 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 1jpmD1 LYS 280 HG3 0.04 0.11 0.03 -0.04 1.46 1.60 1jpmD1 LYS 280 HD2 0.02 -0.05 -0.07 -0.04 1.69 1.55 1jpmD1 LYS 280 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1jpmD1 LYS 280 HE2 0.03 0.02 -0.08 -0.04 2.99 2.92 1jpmD1 LYS 280 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 1jpmD1 ILE 281 H 0.04 0.55 -0.11 -0.55 8.25 8.19 1jpmD1 ILE 281 HA 0.06 -0.01 0.38 -0.75 4.18 3.85 1jpmD1 ILE 281 HB 0.06 0.12 0.10 -0.04 1.89 2.13 1jpmD1 ILE 281 HG12 0.05 -0.10 -0.28 -0.04 1.49 1.12 1jpmD1 ILE 281 HG13 0.03 0.19 -0.05 -0.04 1.21 1.34 1jpmD1 ILE 281 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 1jpmD1 ILE 281 HD13 0.02 -0.02 -0.31 -0.04 0.88 0.52 1jpmD1 ASN 282 H 0.14 0.55 -0.13 -0.55 8.53 8.55 1jpmD1 ASN 282 HA 0.05 0.04 0.30 -0.75 4.76 4.41 1jpmD1 ASN 282 HB2 0.18 -0.02 0.01 -0.04 2.88 3.00 1jpmD1 ASN 282 HB3 0.20 0.10 0.07 -0.04 2.79 3.12 1jpmD1 ASN 282 HD21 -0.03 -0.13 -0.13 -0.04 7.03 6.70 1jpmD1 ASN 282 HD22 0.06 0.09 -0.13 -0.04 7.74 7.71 1jpmD1 ALA 283 H 0.09 0.52 -0.20 -0.55 8.40 8.26 1jpmD1 ALA 283 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1jpmD1 ALA 283 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1jpmD1 MET 284 H 0.06 0.50 -0.29 -0.55 8.47 8.19 1jpmD1 MET 284 HA 0.05 0.00 0.40 -0.75 4.52 4.22 1jpmD1 MET 284 HB2 0.08 0.23 0.18 -0.04 2.15 2.60 1jpmD1 MET 284 HB3 0.05 0.08 0.10 -0.04 2.03 2.22 1jpmD1 MET 284 HG2 0.03 0.00 -0.12 -0.04 2.63 2.51 1jpmD1 MET 284 HG3 0.16 -0.03 0.01 -0.04 2.56 2.66 1jpmD1 MET 284 HE3 0.19 -0.02 -0.06 -0.04 2.10 2.17 1jpmD1 ALA 285 H 0.03 0.62 -0.05 -0.55 8.40 8.45 1jpmD1 ALA 285 HA -0.02 -0.01 0.36 -0.75 4.34 3.92 1jpmD1 ALA 285 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1jpmD1 GLU 286 H 0.00 0.71 -0.08 -0.55 8.60 8.68 1jpmD1 GLU 286 HA -0.02 0.03 0.37 -0.75 4.29 3.90 1jpmD1 GLU 286 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1jpmD1 GLU 286 HB3 0.00 0.10 0.15 -0.04 1.99 2.20 1jpmD1 GLU 286 HG2 -0.01 0.03 -0.23 -0.04 2.34 2.10 1jpmD1 GLU 286 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1jpmD1 ALA 287 H 0.00 0.44 -0.34 -0.55 8.40 7.95 1jpmD1 ALA 287 HA -0.00 0.00 0.44 -0.75 4.34 4.03 1jpmD1 ALA 287 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1jpmD1 CYS 288 H -0.02 0.37 -0.46 -0.55 8.50 7.84 1jpmD1 CYS 288 HA -0.03 0.13 0.82 -0.75 4.58 4.75 1jpmD1 CYS 288 HB2 -0.05 0.04 0.10 -0.04 2.97 3.02 1jpmD1 CYS 288 HB3 -0.05 -0.01 0.14 -0.04 2.97 3.00 1jpmD1 GLY 289 H -0.02 0.36 -0.29 -0.55 8.43 7.94 1jpmD1 GLY 289 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.76 1jpmD1 GLY 289 HA3 -0.02 0.04 0.50 -0.51 4.01 4.02 1jpmD1 VAL 290 H -0.03 0.60 -0.09 -0.55 8.24 8.18 1jpmD1 VAL 290 HA -0.03 0.22 0.92 -0.75 4.13 4.49 1jpmD1 VAL 290 HB -0.03 -0.08 0.08 -0.04 2.12 2.05 1jpmD1 VAL 290 HG13 -0.03 0.04 -0.27 -0.04 0.97 0.67 1jpmD1 VAL 290 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.76 1jpmD1 GLU 291 H -0.04 0.19 0.17 -0.55 8.60 8.38 1jpmD1 GLU 291 HA -0.05 0.16 0.60 -0.75 4.29 4.25 1jpmD1 GLU 291 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.09 1jpmD1 GLU 291 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.98 1jpmD1 GLU 291 HG2 -0.06 0.09 0.07 -0.04 2.34 2.40 1jpmD1 GLU 291 HG3 -0.04 -0.01 -0.05 -0.04 2.34 2.19 1jpmD1 CYS 292 H -0.08 0.55 0.39 -0.55 8.50 8.81 1jpmD1 CYS 292 HA -0.06 0.16 1.11 -0.75 4.58 5.03 1jpmD1 CYS 292 HB2 -0.04 -0.04 -0.02 -0.04 2.97 2.83 1jpmD1 CYS 292 HB3 -0.01 0.02 0.11 -0.04 2.97 3.04 1jpmD1 MET 293 H -0.08 0.58 0.44 -0.55 8.47 8.86 1jpmD1 MET 293 HA -0.30 0.30 0.87 -0.75 4.52 4.64 1jpmD1 MET 293 HB2 -0.18 0.04 -0.16 -0.04 2.15 1.81 1jpmD1 MET 293 HB3 -0.12 -0.09 -0.07 -0.04 2.03 1.71 1jpmD1 MET 293 HG2 -0.18 -0.09 -0.39 -0.04 2.63 1.93 1jpmD1 MET 293 HG3 -0.31 0.16 -0.51 -0.04 2.56 1.85 1jpmD1 MET 293 HE3 -0.10 -0.03 -0.24 -0.04 2.10 1.69 1jpmD1 VAL 294 H -0.24 0.50 0.27 -0.55 8.24 8.23 1jpmD1 VAL 294 HA 0.05 0.25 1.10 -0.75 4.13 4.77 1jpmD1 VAL 294 HB 0.23 0.01 0.12 -0.04 2.12 2.44 1jpmD1 VAL 294 HG13 0.44 0.02 -0.07 -0.04 0.97 1.33 1jpmD1 VAL 294 HG23 0.16 -0.00 -0.18 -0.04 0.95 0.88 1jpmD1 GLY 295 H 0.03 0.49 0.16 -0.55 8.43 8.57 1jpmD1 GLY 295 HA2 -0.12 0.28 0.91 -0.51 4.01 4.57 1jpmD1 GLY 295 HA3 -0.04 -0.05 0.36 -0.51 4.01 3.77 1jpmD1 SER 296 H 0.03 0.33 0.23 -0.55 8.46 8.51 1jpmD1 SER 296 HA 0.05 -0.09 0.45 -0.75 4.49 4.15 1jpmD1 SER 296 HB2 0.08 -0.17 0.12 -0.04 3.95 3.94 1jpmD1 SER 296 HB3 0.22 0.18 -0.26 -0.04 3.93 4.02 1jpmD1 MET 297 H 0.02 0.05 0.05 -0.55 8.47 8.05 1jpmD1 MET 297 HA -0.02 0.18 0.66 -0.75 4.52 4.59 1jpmD1 MET 297 HB2 0.02 0.05 -0.07 -0.04 2.15 2.10 1jpmD1 MET 297 HB3 0.01 -0.00 0.11 -0.04 2.03 2.10 1jpmD1 MET 297 HG2 -0.01 -0.13 -0.06 -0.04 2.63 2.38 1jpmD1 MET 297 HG3 -0.00 0.03 -0.07 -0.04 2.56 2.48 1jpmD1 MET 297 HE3 -0.09 -0.02 -0.14 -0.04 2.10 1.80 1jpmD1 ILE 298 H 0.02 0.14 0.08 -0.55 8.25 7.94 1jpmD1 ILE 298 HA 0.03 0.11 0.44 -0.75 4.18 4.00 1jpmD1 ILE 298 HB 0.08 -0.01 0.22 -0.04 1.89 2.13 1jpmD1 ILE 298 HG12 0.02 -0.10 0.13 -0.04 1.49 1.49 1jpmD1 ILE 298 HG13 0.13 0.03 0.06 -0.04 1.21 1.39 1jpmD1 ILE 298 HG23 0.10 0.02 -0.09 -0.04 0.93 0.91 1jpmD1 ILE 298 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.77 1jpmD1 GLU 299 H 0.04 0.29 0.18 -0.55 8.60 8.56 1jpmD1 GLU 299 HA 0.06 0.16 0.74 -0.75 4.29 4.49 1jpmD1 GLU 299 HB2 0.04 0.06 -0.10 -0.04 2.09 2.05 1jpmD1 GLU 299 HB3 0.03 -0.15 -0.01 -0.04 1.99 1.83 1jpmD1 GLU 299 HG2 0.04 0.04 -0.20 -0.04 2.34 2.18 1jpmD1 GLU 299 HG3 0.04 -0.09 -0.94 -0.04 2.34 1.31 1jpmD1 THR 300 H 0.08 0.03 0.03 -0.55 8.28 7.87 1jpmD1 THR 300 HA 0.08 0.29 0.51 -0.75 4.39 4.52 1jpmD1 THR 300 HB 0.24 0.00 0.17 -0.04 4.32 4.69 1jpmD1 THR 300 HG23 0.18 0.04 -0.04 -0.04 1.22 1.35 1jpmD1 LYS 301 H 0.12 0.21 0.12 -0.55 8.42 8.32 1jpmD1 LYS 301 HA 0.04 0.13 0.30 -0.75 4.32 4.03 1jpmD1 LYS 301 HB2 0.09 0.09 0.09 -0.04 1.87 2.10 1jpmD1 LYS 301 HB3 0.08 -0.05 0.02 -0.04 1.79 1.80 1jpmD1 LYS 301 HG2 -0.03 -0.10 -0.20 -0.04 1.46 1.09 1jpmD1 LYS 301 HG3 0.07 -0.01 -0.00 -0.04 1.46 1.48 1jpmD1 LYS 301 HD2 0.04 0.45 0.01 -0.04 1.69 2.15 1jpmD1 LYS 301 HD3 0.10 -0.04 -0.00 -0.04 1.68 1.70 1jpmD1 LYS 301 HE2 0.11 -0.26 -0.08 -0.04 2.99 2.72 1jpmD1 LYS 301 HE3 0.03 -0.09 -0.33 -0.04 2.99 2.55 1jpmD1 LEU 302 H -0.24 0.02 -0.38 -0.55 8.37 7.22 1jpmD1 LEU 302 HA -0.34 0.17 0.29 -0.75 4.35 3.71 1jpmD1 LEU 302 HB2 -1.61 0.08 -0.08 -0.04 1.64 -0.01 1jpmD1 LEU 302 HB3 -0.52 -0.12 -0.05 -0.04 1.64 0.91 1jpmD1 LEU 302 HG -0.13 -0.06 -0.49 -0.04 1.64 0.92 1jpmD1 LEU 302 HD13 -0.15 0.02 -0.20 -0.04 0.93 0.56 1jpmD1 LEU 302 HD23 -0.12 0.02 -0.22 -0.04 0.89 0.52 1jpmD1 GLY 303 H -0.08 0.07 -0.19 -0.55 8.43 7.69 1jpmD1 GLY 303 HA2 -0.03 0.06 0.35 -0.51 4.01 3.88 1jpmD1 GLY 303 HA3 -0.01 0.03 0.21 -0.51 4.01 3.72 1jpmD1 ILE 304 H -0.05 0.37 -0.37 -0.55 8.25 7.65 1jpmD1 ILE 304 HA -0.18 0.02 0.35 -0.75 4.18 3.62 1jpmD1 ILE 304 HB -0.04 0.08 -0.04 -0.04 1.89 1.85 1jpmD1 ILE 304 HG12 0.01 0.20 -0.17 -0.04 1.49 1.50 1jpmD1 ILE 304 HG13 0.07 0.02 -0.16 -0.04 1.21 1.10 1jpmD1 ILE 304 HG23 -0.22 0.03 -0.11 -0.04 0.93 0.58 1jpmD1 ILE 304 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 1jpmD1 THR 305 H -0.10 0.49 -0.31 -0.55 8.28 7.81 1jpmD1 THR 305 HA -0.15 0.05 0.43 -0.75 4.39 3.96 1jpmD1 THR 305 HB -0.06 0.10 0.20 -0.04 4.32 4.52 1jpmD1 THR 305 HG23 0.12 -0.01 -0.07 -0.04 1.22 1.22 1jpmD1 ALA 306 H -0.03 0.43 -0.13 -0.55 8.40 8.13 1jpmD1 ALA 306 HA 0.11 0.05 0.43 -0.75 4.34 4.17 1jpmD1 ALA 306 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1jpmD1 ALA 307 H -0.06 0.46 -0.15 -0.55 8.40 8.11 1jpmD1 ALA 307 HA 0.14 -0.02 0.42 -0.75 4.34 4.12 1jpmD1 ALA 307 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 1jpmD1 ALA 308 H -0.35 0.66 -0.19 -0.55 8.40 7.98 1jpmD1 ALA 308 HA -0.13 0.01 0.34 -0.75 4.34 3.81 1jpmD1 ALA 308 HB3 -0.45 0.03 0.02 -0.04 1.41 0.96 1jpmD1 HIS 309 H 0.05 0.56 -0.17 -0.55 8.41 8.31 1jpmD1 HIS 309 HA 0.05 0.05 0.39 -0.75 4.63 4.36 1jpmD1 HIS 309 HB2 0.07 0.11 0.17 -0.04 3.26 3.57 1jpmD1 HIS 309 HB3 0.15 -0.07 -0.14 -0.04 3.20 3.09 1jpmD1 HIS 309 HD2 -0.00 0.02 -0.03 -0.04 6.97 6.91 1jpmD1 HIS 309 HE1 0.27 0.12 -0.00 -0.04 7.75 8.09 1jpmD1 PHE 310 H 0.28 0.36 -0.32 -0.55 8.34 8.11 1jpmD1 PHE 310 HA 0.10 0.05 0.36 -0.75 4.62 4.37 1jpmD1 PHE 310 HB2 0.00 -0.08 0.05 -0.04 3.15 3.08 1jpmD1 PHE 310 HB3 0.06 0.10 0.15 -0.04 3.06 3.33 1jpmD1 PHE 310 HD2 0.05 0.02 -0.06 -0.04 7.28 7.24 1jpmD1 PHE 310 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 1jpmD1 PHE 310 HZ 0.02 0.11 -0.37 -0.04 7.32 7.03 1jpmD1 ALA 311 H 0.17 0.59 -0.05 -0.55 8.40 8.55 1jpmD1 ALA 311 HA -0.23 -0.02 0.35 -0.75 4.34 3.70 1jpmD1 ALA 311 HB3 0.45 -0.01 0.02 -0.04 1.41 1.83 1jpmD1 ALA 312 H -0.01 0.72 -0.15 -0.55 8.40 8.41 1jpmD1 ALA 312 HA -0.05 0.06 0.32 -0.75 4.34 3.92 1jpmD1 ALA 312 HB3 -0.19 0.05 -0.02 -0.04 1.41 1.20 1jpmD1 SER 313 H 0.06 0.31 -0.46 -0.55 8.46 7.82 1jpmD1 SER 313 HA 0.20 -0.14 0.43 -0.75 4.49 4.23 1jpmD1 SER 313 HB2 0.14 -0.16 -0.23 -0.04 3.95 3.66 1jpmD1 SER 313 HB3 0.20 0.04 0.18 -0.04 3.93 4.31 1jpmD1 LYS 314 H -0.06 0.38 -0.27 -0.55 8.42 7.92 1jpmD1 LYS 314 HA -0.03 0.21 1.09 -0.75 4.32 4.83 1jpmD1 LYS 314 HB2 -0.19 0.00 0.05 -0.04 1.87 1.69 1jpmD1 LYS 314 HB3 -0.10 -0.14 0.00 -0.04 1.79 1.51 1jpmD1 LYS 314 HG2 -0.29 0.15 -0.08 -0.04 1.46 1.20 1jpmD1 LYS 314 HG3 -0.25 -0.10 -0.06 -0.04 1.46 1.01 1jpmD1 LYS 314 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.59 1jpmD1 LYS 314 HD3 0.03 0.21 -0.20 -0.04 1.68 1.67 1jpmD1 LYS 314 HE2 0.19 -0.02 -0.02 -0.04 2.99 3.09 1jpmD1 LYS 314 HE3 0.25 -0.13 0.00 -0.04 2.99 3.07 1jpmD1 ARG 315 H -0.25 0.16 0.17 -0.55 8.46 7.99 1jpmD1 ARG 315 HA -1.10 0.16 0.38 -0.75 4.34 3.03 1jpmD1 ARG 315 HB2 -0.92 0.06 0.13 -0.04 1.90 1.12 1jpmD1 ARG 315 HB3 -0.34 -0.07 0.12 -0.04 1.80 1.47 1jpmD1 ARG 315 HG2 -0.31 0.00 -0.19 -0.04 1.67 1.13 1jpmD1 ARG 315 HG3 -0.85 0.03 0.03 -0.04 1.67 0.84 1jpmD1 ARG 315 HD2 -0.15 0.02 0.02 -0.04 3.22 3.07 1jpmD1 ARG 315 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.01 1jpmD1 ASN 316 H -0.16 0.03 -0.12 -0.55 8.53 7.73 1jpmD1 ASN 316 HA -0.11 0.14 0.39 -0.75 4.76 4.43 1jpmD1 ASN 316 HB2 -0.07 -0.01 0.06 -0.04 2.88 2.82 1jpmD1 ASN 316 HB3 -0.06 -0.03 -0.04 -0.04 2.79 2.62 1jpmD1 ASN 316 HD21 -0.03 0.61 0.06 -0.04 7.03 7.63 1jpmD1 ASN 316 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.60 1jpmD1 ILE 317 H -0.11 0.29 -0.61 -0.55 8.25 7.27 1jpmD1 ILE 317 HA -0.13 0.06 0.76 -0.75 4.18 4.12 1jpmD1 ILE 317 HB -0.05 0.32 0.19 -0.04 1.89 2.30 1jpmD1 ILE 317 HG12 -0.09 -0.06 -0.17 -0.04 1.49 1.13 1jpmD1 ILE 317 HG13 -0.14 -0.11 -0.15 -0.04 1.21 0.78 1jpmD1 ILE 317 HG23 -0.09 -0.06 -0.18 -0.04 0.93 0.57 1jpmD1 ILE 317 HD13 -0.46 0.00 -0.11 -0.04 0.88 0.26 1jpmD1 THR 318 H -0.20 0.35 0.26 -0.55 8.28 8.14 1jpmD1 THR 318 HA -0.08 0.27 0.92 -0.75 4.39 4.75 1jpmD1 THR 318 HB -0.06 -0.04 0.13 -0.04 4.32 4.31 1jpmD1 THR 318 HG23 -0.05 0.03 -0.16 -0.04 1.22 0.99 1jpmD1 ARG 319 H -0.66 0.27 0.19 -0.55 8.46 7.70 1jpmD1 ARG 319 HA -0.56 0.23 0.84 -0.75 4.34 4.10 1jpmD1 ARG 319 HB2 -0.29 -0.07 -0.04 -0.04 1.90 1.45 1jpmD1 ARG 319 HB3 -0.25 -0.06 -0.07 -0.04 1.80 1.39 1jpmD1 ARG 319 HG2 -0.15 0.11 -0.05 -0.04 1.67 1.53 1jpmD1 ARG 319 HG3 -0.18 0.00 -0.45 -0.04 1.67 1.00 1jpmD1 ARG 319 HD2 -0.12 -0.05 -0.21 -0.04 3.22 2.80 1jpmD1 ARG 319 HD3 -0.10 -0.07 -0.16 -0.04 3.22 2.85 1jpmD1 PHE 320 H -0.23 0.32 0.18 -0.55 8.34 8.06 1jpmD1 PHE 320 HA -0.44 0.14 0.99 -0.75 4.62 4.56 1jpmD1 PHE 320 HB2 -0.17 0.13 -0.08 -0.04 3.15 2.99 1jpmD1 PHE 320 HB3 -0.60 -0.04 -0.06 -0.04 3.06 2.32 1jpmD1 PHE 320 HD2 -0.04 0.12 -0.07 -0.04 7.28 7.24 1jpmD1 PHE 320 HE2 -0.02 0.10 -0.19 -0.04 7.38 7.23 1jpmD1 PHE 320 HZ -0.01 0.26 -0.10 -0.04 7.32 7.43 1jpmD1 ASP 321 H -0.68 0.67 0.19 -0.55 8.40 8.03 1jpmD1 ASP 321 HA -0.11 0.09 0.80 -0.75 4.63 4.66 1jpmD1 ASP 321 HB2 -0.15 0.04 -0.17 -0.04 2.71 2.39 1jpmD1 ASP 321 HB3 -0.18 -0.03 0.16 -0.04 2.70 2.61 1jpmD1 PHE 322 H 0.06 0.28 -0.11 -0.55 8.34 8.02 1jpmD1 PHE 322 HA 0.06 0.12 0.91 -0.75 4.62 4.96 1jpmD1 PHE 322 HB2 0.09 0.11 0.03 -0.04 3.15 3.34 1jpmD1 PHE 322 HB3 0.11 -0.02 0.08 -0.04 3.06 3.19 1jpmD1 PHE 322 HD2 0.02 0.04 -0.18 -0.04 7.28 7.12 1jpmD1 PHE 322 HE2 0.06 0.09 -0.21 -0.04 7.38 7.29 1jpmD1 PHE 322 HZ 0.15 0.04 -0.27 -0.04 7.32 7.20 1jpmD1 ASP 323 H 0.05 0.13 -0.17 -0.55 8.40 7.86 1jpmD1 ASP 323 HA 0.10 0.29 0.76 -0.75 4.63 5.03 1jpmD1 ASP 323 HB2 -0.57 0.04 0.12 -0.04 2.71 2.26 1jpmD1 ASP 323 HB3 -0.14 0.32 0.08 -0.04 2.70 2.92 1jpmD1 ALA 324 H 0.06 0.05 -0.21 -0.55 8.40 7.76 1jpmD1 ALA 324 HA -0.04 0.04 0.29 -0.75 4.34 3.87 1jpmD1 ALA 324 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 1jpmD1 PRO 325 HA 0.01 0.01 0.40 -0.51 4.44 4.36 1jpmD1 PRO 325 HB2 -0.08 0.15 -0.11 -0.04 2.28 2.19 1jpmD1 PRO 325 HB3 0.04 -0.10 -0.02 -0.04 2.02 1.91 1jpmD1 PRO 325 HG2 0.18 0.08 -0.14 -0.04 2.03 2.11 1jpmD1 PRO 325 HG3 0.07 -0.00 -0.39 -0.04 2.03 1.66 1jpmD1 PRO 325 HD2 0.14 0.28 -0.33 -0.04 3.68 3.73 1jpmD1 PRO 325 HD3 0.10 -0.03 -0.08 -0.04 3.65 3.59 1jpmD1 LEU 326 H -0.11 0.27 -0.54 -0.55 8.37 7.44 1jpmD1 LEU 326 HA -0.11 0.10 0.44 -0.75 4.35 4.02 1jpmD1 LEU 326 HB2 -0.08 0.14 0.07 -0.04 1.64 1.73 1jpmD1 LEU 326 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 1jpmD1 LEU 326 HG -0.39 -0.07 -0.02 -0.04 1.64 1.12 1jpmD1 LEU 326 HD13 0.19 0.01 -0.01 -0.04 0.93 1.08 1jpmD1 LEU 326 HD23 -0.51 -0.00 -0.07 -0.04 0.89 0.27 1jpmD1 MET 327 H -0.05 0.53 -0.46 -0.55 8.47 7.94 1jpmD1 MET 327 HA -0.01 0.17 0.77 -0.75 4.52 4.69 1jpmD1 MET 327 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 1jpmD1 MET 327 HB3 -0.01 -0.12 0.15 -0.04 2.03 2.02 1jpmD1 MET 327 HG2 -0.15 0.19 -0.08 -0.04 2.63 2.55 1jpmD1 MET 327 HG3 -0.12 -0.13 -0.06 -0.04 2.56 2.22 1jpmD1 MET 327 HE3 -0.05 -0.02 -0.02 -0.04 2.10 1.97 1jpmD1 LEU 328 H -0.01 0.40 -0.22 -0.55 8.37 7.99 1jpmD1 LEU 328 HA 0.02 0.13 0.91 -0.75 4.35 4.65 1jpmD1 LEU 328 HB2 0.01 0.16 0.11 -0.04 1.64 1.89 1jpmD1 LEU 328 HB3 0.02 -0.08 0.11 -0.04 1.64 1.65 1jpmD1 LEU 328 HG 0.02 0.07 -0.08 -0.04 1.64 1.61 1jpmD1 LEU 328 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.86 1jpmD1 LEU 328 HD23 0.04 -0.01 -0.20 -0.04 0.89 0.68 1jpmD1 LYS 329 H 0.02 0.57 0.19 -0.55 8.42 8.64 1jpmD1 LYS 329 HA 0.01 0.13 0.46 -0.75 4.32 4.17 1jpmD1 LYS 329 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1jpmD1 LYS 329 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1jpmD1 LYS 329 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1jpmD1 LYS 329 HG3 0.02 0.02 -0.47 -0.04 1.46 1.00 1jpmD1 LYS 329 HD2 0.03 0.10 -0.09 -0.04 1.69 1.69 1jpmD1 LYS 329 HD3 0.02 -0.08 -0.10 -0.04 1.68 1.49 1jpmD1 LYS 329 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1jpmD1 LYS 329 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1jpmD1 THR 330 H 0.01 0.09 -0.13 -0.55 8.28 7.70 1jpmD1 THR 330 HA 0.00 0.25 0.85 -0.75 4.39 4.75 1jpmD1 THR 330 HB -0.00 -0.10 -0.04 -0.04 4.32 4.14 1jpmD1 THR 330 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.93 1jpmD1 ASP 331 H 0.00 0.30 0.07 -0.55 8.40 8.22 1jpmD1 ASP 331 HA 0.04 0.04 0.88 -0.75 4.63 4.83 1jpmD1 ASP 331 HB2 0.02 0.10 0.03 -0.04 2.71 2.82 1jpmD1 ASP 331 HB3 0.02 0.07 0.24 -0.04 2.70 2.98 1jpmD1 VAL 332 H 0.00 0.14 0.02 -0.55 8.24 7.85 1jpmD1 VAL 332 HA -0.11 0.22 0.52 -0.75 4.13 4.02 1jpmD1 VAL 332 HB -0.28 0.00 0.14 -0.04 2.12 1.95 1jpmD1 VAL 332 HG13 -0.06 0.03 -0.07 -0.04 0.97 0.82 1jpmD1 VAL 332 HG23 -0.35 -0.02 -0.10 -0.04 0.95 0.45 1jpmD1 PHE 333 H 0.09 0.09 -0.41 -0.55 8.34 7.56 1jpmD1 PHE 333 HA -0.12 0.27 1.09 -0.75 4.62 5.12 1jpmD1 PHE 333 HB2 -0.07 -0.12 -0.08 -0.04 3.15 2.84 1jpmD1 PHE 333 HB3 -0.16 0.12 -0.23 -0.04 3.06 2.75 1jpmD1 PHE 333 HD2 -0.23 0.02 -0.14 -0.04 7.28 6.88 1jpmD1 PHE 333 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1jpmD1 PHE 333 HZ 0.13 0.02 -0.13 -0.04 7.32 7.30 1jpmD1 ASN 334 H -0.01 0.81 0.13 -0.55 8.53 8.92 1jpmD1 ASN 334 HA 0.00 0.18 0.79 -0.75 4.76 4.98 1jpmD1 ASN 334 HB2 -0.02 0.01 -0.15 -0.04 2.88 2.67 1jpmD1 ASN 334 HB3 -0.04 -0.05 -0.05 -0.04 2.79 2.61 1jpmD1 ASN 334 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1jpmD1 ASN 334 HD22 -0.00 0.03 0.07 -0.04 7.74 7.80 1jpmD1 GLY 335 H -0.00 0.26 0.16 -0.55 8.43 8.30 1jpmD1 GLY 335 HA2 -0.01 0.09 0.36 -0.51 4.01 3.93 1jpmD1 GLY 335 HA3 -0.05 0.02 1.11 -0.51 4.01 4.58 1jpmD1 GLY 336 H -0.03 0.53 -0.26 -0.55 8.43 8.13 1jpmD1 GLY 336 HA2 0.01 0.13 0.18 -0.51 4.01 3.81 1jpmD1 GLY 336 HA3 -0.05 -0.08 0.26 -0.51 4.01 3.64 1jpmD1 ILE 337 H -0.08 -0.06 0.14 -0.55 8.25 7.70 1jpmD1 ILE 337 HA -0.13 0.21 0.49 -0.75 4.18 4.00 1jpmD1 ILE 337 HB -0.28 0.09 0.07 -0.04 1.89 1.73 1jpmD1 ILE 337 HG12 -0.12 -0.12 -0.00 -0.04 1.49 1.21 1jpmD1 ILE 337 HG13 -0.10 0.03 -0.37 -0.04 1.21 0.72 1jpmD1 ILE 337 HG23 -0.28 -0.03 0.04 -0.04 0.93 0.62 1jpmD1 ILE 337 HD13 -0.34 -0.01 -0.17 -0.04 0.88 0.32 1jpmD1 THR 338 H -0.16 0.42 0.31 -0.55 8.28 8.30 1jpmD1 THR 338 HA 0.07 0.12 0.85 -0.75 4.39 4.67 1jpmD1 THR 338 HB 0.02 0.03 0.06 -0.04 4.32 4.39 1jpmD1 THR 338 HG23 -0.01 0.02 -0.20 -0.04 1.22 1.00 1jpmD1 TYR 339 H 0.27 0.12 0.16 -0.55 8.29 8.29 1jpmD1 TYR 339 HA -0.02 0.33 0.97 -0.75 4.56 5.09 1jpmD1 TYR 339 HB2 0.04 -0.06 0.05 -0.04 3.06 3.05 1jpmD1 TYR 339 HB3 0.05 0.14 -0.03 -0.04 2.98 3.10 1jpmD1 TYR 339 HD2 0.07 0.07 -0.11 -0.04 7.15 7.14 1jpmD1 TYR 339 HE2 0.08 -0.00 -0.10 -0.04 6.85 6.79 1jpmD1 SER 340 H 0.06 0.53 -0.06 -0.55 8.46 8.44 1jpmD1 SER 340 HA 0.03 0.05 0.63 -0.75 4.49 4.44 1jpmD1 SER 340 HB2 -0.01 0.04 -0.11 -0.04 3.95 3.83 1jpmD1 SER 340 HB3 -0.04 0.03 0.11 -0.04 3.93 3.99 1jpmD1 GLY 341 H 0.02 0.12 0.08 -0.55 8.43 8.10 1jpmD1 GLY 341 HA2 -0.18 0.16 0.40 -0.51 4.01 3.88 1jpmD1 GLY 341 HA3 -0.20 0.09 0.63 -0.51 4.01 4.02 1jpmD1 SER 342 H -0.44 0.23 0.19 -0.55 8.46 7.89 1jpmD1 SER 342 HA -0.37 0.10 0.51 -0.75 4.49 3.98 1jpmD1 SER 342 HB2 -0.08 0.12 0.23 -0.04 3.95 4.18 1jpmD1 SER 342 HB3 -0.69 -0.03 -0.11 -0.04 3.93 3.06 1jpmD1 THR 343 H -0.13 0.37 -0.18 -0.55 8.28 7.79 1jpmD1 THR 343 HA -0.09 0.14 0.73 -0.75 4.39 4.42 1jpmD1 THR 343 HB -0.08 0.11 0.16 -0.04 4.32 4.48 1jpmD1 THR 343 HG23 -0.10 -0.02 -0.19 -0.04 1.22 0.88 1jpmD1 ILE 344 H -0.15 0.70 0.41 -0.55 8.25 8.66 1jpmD1 ILE 344 HA -0.35 0.24 0.90 -0.75 4.18 4.22 1jpmD1 ILE 344 HB -0.22 0.02 0.10 -0.04 1.89 1.75 1jpmD1 ILE 344 HG12 -1.02 0.00 -0.14 -0.04 1.49 0.29 1jpmD1 ILE 344 HG13 -0.18 0.08 -0.17 -0.04 1.21 0.89 1jpmD1 ILE 344 HG23 -0.37 -0.03 -0.23 -0.04 0.93 0.26 1jpmD1 ILE 344 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1jpmD1 SER 345 H -0.23 0.55 0.32 -0.55 8.46 8.56 1jpmD1 SER 345 HA -0.21 0.23 1.15 -0.75 4.49 4.91 1jpmD1 SER 345 HB2 -0.12 -0.05 0.07 -0.04 3.95 3.81 1jpmD1 SER 345 HB3 -0.12 0.10 0.03 -0.04 3.93 3.90 1jpmD1 MET 346 H -0.30 0.66 0.26 -0.55 8.47 8.54 1jpmD1 MET 346 HA -0.36 -0.00 0.58 -0.75 4.52 3.98 1jpmD1 MET 346 HB2 -0.64 0.04 0.16 -0.04 2.15 1.66 1jpmD1 MET 346 HB3 -0.72 -0.00 0.06 -0.04 2.03 1.32 1jpmD1 MET 346 HG2 -0.55 0.06 -0.21 -0.04 2.63 1.89 1jpmD1 MET 346 HG3 -1.16 0.04 -0.03 -0.04 2.56 1.37 1jpmD1 MET 346 HE3 -0.94 -0.01 -0.08 -0.04 2.10 1.03 1jpmD1 PRO 347 HA -0.01 0.08 0.46 -0.51 4.44 4.45 1jpmD1 PRO 347 HB2 0.05 -0.14 0.06 -0.04 2.28 2.22 1jpmD1 PRO 347 HB3 0.00 0.24 0.02 -0.04 2.02 2.23 1jpmD1 PRO 347 HG2 0.23 0.05 -0.10 -0.04 2.03 2.17 1jpmD1 PRO 347 HG3 0.13 0.08 0.00 -0.04 2.03 2.20 1jpmD1 PRO 347 HD2 -0.29 0.01 0.18 -0.04 3.68 3.54 1jpmD1 PRO 347 HD3 -0.13 0.10 0.01 -0.04 3.65 3.58 1jpmD1 GLY 348 H 0.03 0.05 0.14 -0.55 8.43 8.11 1jpmD1 GLY 348 HA2 0.10 0.23 0.78 -0.51 4.01 4.62 1jpmD1 GLY 348 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1jpmD1 LYS 349 H 0.05 -0.05 -0.02 -0.55 8.42 7.85 1jpmD1 LYS 349 HA 0.01 0.16 0.48 -0.75 4.32 4.22 1jpmD1 LYS 349 HB2 0.03 -0.07 0.00 -0.04 1.87 1.79 1jpmD1 LYS 349 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 1jpmD1 LYS 349 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 1jpmD1 LYS 349 HG3 0.02 -0.10 0.02 -0.04 1.46 1.36 1jpmD1 LYS 349 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1jpmD1 LYS 349 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 1jpmD1 LYS 349 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1jpmD1 LYS 349 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1jpmD1 PRO 350 HA -0.04 0.05 -0.26 -0.51 4.44 3.67 1jpmD1 PRO 350 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 1jpmD1 PRO 350 HB3 -0.07 0.04 -0.03 -0.04 2.02 1.92 1jpmD1 PRO 350 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 1jpmD1 PRO 350 HG3 -0.04 0.16 -0.17 -0.04 2.03 1.94 1jpmD1 PRO 350 HD2 0.00 0.05 0.12 -0.04 3.68 3.80 1jpmD1 PRO 350 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 1jpmD1 GLY 351 H -0.07 0.68 0.09 -0.55 8.43 8.58 1jpmD1 GLY 351 HA2 -0.05 0.05 0.42 -0.51 4.01 3.92 1jpmD1 GLY 351 HA3 -0.01 0.07 0.60 -0.51 4.01 4.16 1jpmD1 LEU 352 H 0.01 0.12 0.26 -0.55 8.37 8.22 1jpmD1 LEU 352 HA -0.34 0.10 0.54 -0.75 4.35 3.89 1jpmD1 LEU 352 HB2 0.04 -0.04 0.17 -0.04 1.64 1.76 1jpmD1 LEU 352 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1jpmD1 LEU 352 HG 0.05 -0.05 0.13 -0.04 1.64 1.73 1jpmD1 LEU 352 HD13 0.12 -0.01 0.04 -0.04 0.93 1.04 1jpmD1 LEU 352 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 1jpmD1 GLY 353 H 0.02 0.14 -0.04 -0.55 8.43 8.01 1jpmD1 GLY 353 HA2 0.03 0.13 0.13 -0.51 4.01 3.79 1jpmD1 GLY 353 HA3 0.06 0.18 0.57 -0.51 4.01 4.30 1jpmD1 ILE 354 H -0.06 0.04 -0.03 -0.55 8.25 7.65 1jpmD1 ILE 354 HA -0.11 0.12 1.05 -0.75 4.18 4.48 1jpmD1 ILE 354 HB -0.32 0.08 -0.12 -0.04 1.89 1.49 1jpmD1 ILE 354 HG12 -0.40 -0.08 0.01 -0.04 1.49 0.98 1jpmD1 ILE 354 HG13 -1.02 0.11 -0.35 -0.04 1.21 -0.08 1jpmD1 ILE 354 HG23 -0.18 -0.02 -0.25 -0.04 0.93 0.43 1jpmD1 ILE 354 HD13 -0.95 -0.02 -0.15 -0.04 0.88 -0.28 1jpmD1 ILE 355 H -0.11 0.61 0.33 -0.55 8.25 8.53 1jpmD1 ILE 355 HA 0.00 0.12 0.61 -0.75 4.18 4.15 1jpmD1 ILE 355 HB -0.03 0.00 0.03 -0.04 1.89 1.85 1jpmD1 ILE 355 HG12 0.00 0.00 -0.04 -0.04 1.49 1.41 1jpmD1 ILE 355 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 1jpmD1 ILE 355 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1jpmD1 ILE 355 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.71 1jpmD1 GLY 356 H -0.21 0.33 0.17 -0.55 8.43 8.17 1jpmD1 GLY 356 HA2 -0.81 0.01 0.20 -0.51 4.01 2.90 1jpmD1 GLY 356 HA3 -0.02 0.14 0.58 -0.51 4.01 4.20 1jpmD1 ALA 357 H 0.00 0.13 0.13 -0.55 8.40 8.12 1jpmD1 ALA 357 HA -0.31 0.23 0.61 -0.75 4.34 4.12 1jpmD1 ALA 357 HB3 -0.07 0.00 0.09 -0.04 1.41 1.40 1jpmD1 ALA 358 H -0.16 0.48 -0.06 -0.55 8.40 8.11 1jpmD1 ALA 358 HA -0.04 0.14 0.22 -0.75 4.34 3.90 1jpmD1 ALA 358 HB3 -0.04 -0.00 -0.16 -0.04 1.41 1.17