============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 27 0.840 28.403 8.834 -30.734 -99.200 -91.000 PHE 29 1.000 18.401 7.676 -27.475 -99.200 -91.000 TYR 32 0.840 22.610 -1.005 -26.257 -99.200 -91.000 TRP 36 1.040 12.513 4.790 -18.195 -99.200 -91.000 TRP6 36 1.020 13.856 6.433 -17.129 -99.200 -91.000 TRP 47 1.040 10.803 -3.943 -17.549 -99.200 -91.000 TRP6 47 1.020 8.819 -4.510 -18.717 -99.200 -91.000 TRP 50 1.040 9.999 -2.128 -24.001 -99.200 -91.000 TRP6 50 1.020 10.882 -1.909 -26.176 -99.200 -91.000 TYR 54 0.840 14.320 1.707 -36.444 -99.200 -91.000 TYR 60 0.840 3.772 3.456 -20.247 -99.200 -91.000 PHE 64 1.000 5.766 0.418 -11.914 -99.200 -91.000 PHE 68 1.000 4.123 5.155 -12.459 -99.200 -91.000 PHE 70 1.000 8.026 3.805 -19.372 -99.200 -91.000 TYR 80 0.840 13.524 14.141 -21.418 -99.200 -91.000 TYR 94 0.840 11.051 5.822 -9.723 -99.200 -91.000 PHE 95 1.000 18.768 1.708 -10.192 -99.200 -91.000 PHE 106 1.000 16.325 -5.573 -17.733 -99.200 -91.000 TYR 108 0.840 26.212 2.431 -18.842 -99.200 -91.000 TRP 109 1.040 21.355 -2.283 -15.153 -99.200 -91.000 TRP6 109 1.020 19.467 -2.751 -13.791 -99.200 -91.000 PHE 128 1.000 16.300 16.094 22.119 -99.200 -91.000 TYR 151 0.840 17.302 13.904 10.063 -99.200 -91.000 PHE 152 1.000 11.143 15.730 4.407 -99.200 -91.000 TRP 160 1.040 30.576 11.155 17.466 -99.200 -91.000 TRP6 160 1.020 29.680 11.659 19.594 -99.200 -91.000 HIS 170 0.900 29.878 1.006 15.284 -99.200 -91.000 PHE 172 1.000 23.505 2.364 15.062 -99.200 -91.000 TYR 182 0.840 13.899 10.740 6.484 -99.200 -91.000 TYR 200 0.840 34.756 11.334 24.560 -99.200 -91.000 HIS 206 0.900 18.392 18.845 7.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4jH1 GLN 1 HA 0.01 0.02 0.21 -0.75 4.36 3.85 1a4jH1 GLN 1 HB2 -0.05 -0.17 -0.01 -0.04 2.15 1.88 1a4jH1 GLN 1 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 1a4jH1 GLN 1 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 1a4jH1 GLN 1 HG3 0.02 0.02 0.06 -0.04 2.39 2.45 1a4jH1 GLN 1 HE21 0.19 -0.01 -0.03 -0.04 6.97 7.08 1a4jH1 GLN 1 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 1a4jH1 VAL 2 H -0.08 0.20 0.08 -0.55 8.24 7.88 1a4jH1 VAL 2 HA -0.22 0.02 0.30 -0.75 4.13 3.48 1a4jH1 VAL 2 HB -0.85 0.08 0.00 -0.04 2.12 1.32 1a4jH1 VAL 2 HG13 -0.36 -0.02 0.04 -0.04 0.97 0.58 1a4jH1 VAL 2 HG23 -0.03 0.00 -0.31 -0.04 0.95 0.57 1a4jH1 GLN 3 H -0.28 -0.17 -1.15 -0.55 8.47 6.33 1a4jH1 GLN 3 HA -0.26 0.06 0.25 -0.75 4.36 3.66 1a4jH1 GLN 3 HB2 -0.07 -0.10 -0.04 -0.04 2.15 1.91 1a4jH1 GLN 3 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.90 1a4jH1 GLN 3 HG2 0.03 0.08 0.00 -0.04 2.40 2.47 1a4jH1 GLN 3 HG3 -0.05 -0.09 -0.05 -0.04 2.39 2.16 1a4jH1 GLN 3 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 1a4jH1 GLN 3 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.61 1a4jH1 LEU 4 H 0.30 0.19 0.09 -0.55 8.37 8.40 1a4jH1 LEU 4 HA 0.02 0.27 0.79 -0.75 4.35 4.68 1a4jH1 LEU 4 HB2 0.49 0.04 -0.06 -0.04 1.64 2.07 1a4jH1 LEU 4 HB3 0.11 -0.12 -0.04 -0.04 1.64 1.55 1a4jH1 LEU 4 HG -0.03 0.34 -0.30 -0.04 1.64 1.61 1a4jH1 LEU 4 HD13 0.06 -0.04 -0.26 -0.04 0.93 0.65 1a4jH1 LEU 4 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.78 1a4jH1 LEU 5 H 0.03 0.75 0.20 -0.55 8.37 8.81 1a4jH1 LEU 5 HA 0.07 0.10 1.04 -0.75 4.35 4.81 1a4jH1 LEU 5 HB2 0.04 -0.00 0.02 -0.04 1.64 1.67 1a4jH1 LEU 5 HB3 0.02 0.06 0.15 -0.04 1.64 1.83 1a4jH1 LEU 5 HG 0.03 0.02 -0.34 -0.04 1.64 1.32 1a4jH1 LEU 5 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1a4jH1 LEU 5 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1a4jH1 GLU 6 H 0.07 0.09 0.22 -0.55 8.60 8.43 1a4jH1 GLU 6 HA 0.07 0.29 0.86 -0.75 4.29 4.75 1a4jH1 GLU 6 HB2 0.09 0.10 -0.02 -0.04 2.09 2.22 1a4jH1 GLU 6 HB3 0.13 0.06 0.14 -0.04 1.99 2.28 1a4jH1 GLU 6 HG2 0.07 0.02 -0.07 -0.04 2.34 2.32 1a4jH1 GLU 6 HG3 0.10 -0.22 0.13 -0.04 2.34 2.32 1a4jH1 SER 7 H 0.09 0.21 0.30 -0.55 8.46 8.52 1a4jH1 SER 7 HA 0.05 0.07 0.54 -0.75 4.49 4.39 1a4jH1 SER 7 HB2 0.06 0.07 0.18 -0.04 3.95 4.22 1a4jH1 SER 7 HB3 0.07 -0.03 0.18 -0.04 3.93 4.10 1a4jH1 GLY 8 H 0.04 0.02 0.17 -0.55 8.43 8.11 1a4jH1 GLY 8 HA2 0.03 0.08 0.40 -0.51 4.01 4.01 1a4jH1 GLY 8 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 1a4jH1 PRO 9 HA 0.04 0.15 0.65 -0.51 4.44 4.77 1a4jH1 PRO 9 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1a4jH1 PRO 9 HB3 0.02 -0.03 0.17 -0.04 2.02 2.13 1a4jH1 PRO 9 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1a4jH1 PRO 9 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1a4jH1 PRO 9 HD2 0.02 0.05 0.26 -0.04 3.68 3.96 1a4jH1 PRO 9 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1a4jH1 GLU 10 H 0.05 0.75 0.43 -0.55 8.60 9.29 1a4jH1 GLU 10 HA 0.04 0.17 1.01 -0.75 4.29 4.75 1a4jH1 GLU 10 HB2 0.06 -0.05 0.12 -0.04 2.09 2.18 1a4jH1 GLU 10 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 1a4jH1 GLU 10 HG2 0.04 0.16 -0.43 -0.04 2.34 2.07 1a4jH1 GLU 10 HG3 0.04 -0.06 -0.12 -0.04 2.34 2.16 1a4jH1 LEU 11 H 0.05 0.24 0.15 -0.55 8.37 8.26 1a4jH1 LEU 11 HA 0.09 0.20 0.97 -0.75 4.35 4.86 1a4jH1 LEU 11 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 1a4jH1 LEU 11 HB3 0.07 -0.01 0.17 -0.04 1.64 1.83 1a4jH1 LEU 11 HG 0.03 -0.04 0.00 -0.04 1.64 1.59 1a4jH1 LEU 11 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.01 1a4jH1 LEU 11 HD23 0.30 0.02 0.01 -0.04 0.89 1.18 1a4jH1 LYS 12 H 0.10 0.82 0.33 -0.55 8.42 9.11 1a4jH1 LYS 12 HA 0.05 0.18 0.92 -0.75 4.32 4.71 1a4jH1 LYS 12 HB2 0.05 -0.04 -0.21 -0.04 1.87 1.62 1a4jH1 LYS 12 HB3 0.02 0.00 -0.05 -0.04 1.79 1.72 1a4jH1 LYS 12 HG2 0.04 -0.07 -0.67 -0.04 1.46 0.72 1a4jH1 LYS 12 HG3 0.03 -0.03 -0.29 -0.04 1.46 1.12 1a4jH1 LYS 12 HD2 -0.00 0.02 -0.20 -0.04 1.69 1.47 1a4jH1 LYS 12 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.48 1a4jH1 LYS 12 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 1a4jH1 LYS 12 HE3 0.03 0.15 -0.08 -0.04 2.99 3.04 1a4jH1 LYS 13 H 0.02 0.13 0.15 -0.55 8.42 8.17 1a4jH1 LYS 13 HA 0.01 0.37 0.75 -0.75 4.32 4.70 1a4jH1 LYS 13 HB2 0.00 -0.08 0.07 -0.04 1.87 1.83 1a4jH1 LYS 13 HB3 -0.01 0.03 0.05 -0.04 1.79 1.83 1a4jH1 LYS 13 HG2 0.01 0.27 0.06 -0.04 1.46 1.75 1a4jH1 LYS 13 HG3 0.03 -0.10 -0.11 -0.04 1.46 1.24 1a4jH1 LYS 13 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 1a4jH1 LYS 13 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1a4jH1 LYS 13 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1a4jH1 LYS 13 HE3 0.04 0.07 -0.05 -0.04 2.99 3.01 1a4jH1 PRO 14 HA -0.01 0.16 0.24 -0.51 4.44 4.32 1a4jH1 PRO 14 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1a4jH1 PRO 14 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1a4jH1 PRO 14 HG2 -0.02 0.03 -0.00 -0.04 2.03 1.99 1a4jH1 PRO 14 HG3 -0.01 -0.02 -0.10 -0.04 2.03 1.86 1a4jH1 PRO 14 HD2 -0.02 0.14 0.01 -0.04 3.68 3.77 1a4jH1 PRO 14 HD3 -0.01 0.09 -0.26 -0.04 3.65 3.43 1a4jH1 GLY 15 H -0.03 0.78 0.11 -0.55 8.43 8.74 1a4jH1 GLY 15 HA2 -0.04 -0.05 0.34 -0.51 4.01 3.74 1a4jH1 GLY 15 HA3 -0.03 0.11 0.51 -0.51 4.01 4.09 1a4jH1 GLU 16 H -0.02 0.39 -0.29 -0.55 8.60 8.13 1a4jH1 GLU 16 HA -0.03 0.11 0.60 -0.75 4.29 4.22 1a4jH1 GLU 16 HB2 -0.01 0.04 0.06 -0.04 2.09 2.13 1a4jH1 GLU 16 HB3 -0.02 -0.01 0.18 -0.04 1.99 2.10 1a4jH1 GLU 16 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 1a4jH1 GLU 16 HG3 -0.01 0.18 -0.08 -0.04 2.34 2.39 1a4jH1 THR 17 H -0.04 0.20 0.22 -0.55 8.28 8.12 1a4jH1 THR 17 HA -0.08 0.32 1.12 -0.75 4.39 4.99 1a4jH1 THR 17 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 1a4jH1 THR 17 HG23 -0.08 0.00 -0.22 -0.04 1.22 0.88 1a4jH1 VAL 18 H -0.09 0.64 0.34 -0.55 8.24 8.59 1a4jH1 VAL 18 HA -0.03 0.23 0.97 -0.75 4.13 4.55 1a4jH1 VAL 18 HB -0.07 0.00 -0.24 -0.04 2.12 1.78 1a4jH1 VAL 18 HG13 0.00 0.01 -0.08 -0.04 0.97 0.87 1a4jH1 VAL 18 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.74 1a4jH1 LYS 19 H -0.01 0.25 0.07 -0.55 8.42 8.18 1a4jH1 LYS 19 HA -0.04 0.34 1.02 -0.75 4.32 4.89 1a4jH1 LYS 19 HB2 -0.03 -0.03 -0.15 -0.04 1.87 1.63 1a4jH1 LYS 19 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1a4jH1 LYS 19 HG2 0.12 -0.04 -0.20 -0.04 1.46 1.30 1a4jH1 LYS 19 HG3 0.06 0.10 -0.12 -0.04 1.46 1.46 1a4jH1 LYS 19 HD2 -0.06 0.00 -0.13 -0.04 1.69 1.46 1a4jH1 LYS 19 HD3 -0.08 -0.02 -0.11 -0.04 1.68 1.43 1a4jH1 LYS 19 HE2 -0.44 -0.01 -0.17 -0.04 2.99 2.33 1a4jH1 LYS 19 HE3 -0.12 0.01 -0.19 -0.04 2.99 2.65 1a4jH1 ILE 20 H -0.05 0.76 0.33 -0.55 8.25 8.74 1a4jH1 ILE 20 HA 0.07 0.14 0.87 -0.75 4.18 4.50 1a4jH1 ILE 20 HB -0.13 -0.02 0.11 -0.04 1.89 1.81 1a4jH1 ILE 20 HG12 0.04 0.09 -0.06 -0.04 1.49 1.52 1a4jH1 ILE 20 HG13 -0.05 -0.08 -0.22 -0.04 1.21 0.82 1a4jH1 ILE 20 HG23 0.21 0.00 -0.07 -0.04 0.93 1.04 1a4jH1 ILE 20 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 1a4jH1 SER 21 H 0.12 0.11 0.25 -0.55 8.46 8.39 1a4jH1 SER 21 HA -0.01 0.33 1.14 -0.75 4.49 5.20 1a4jH1 SER 21 HB2 -0.27 -0.01 0.01 -0.04 3.95 3.63 1a4jH1 SER 21 HB3 0.09 0.01 -0.09 -0.04 3.93 3.89 1a4jH1 CYS 22 H -0.11 0.51 0.22 -0.55 8.50 8.56 1a4jH1 CYS 22 HA 0.02 0.20 0.66 -0.75 4.58 4.70 1a4jH1 CYS 22 HB2 0.00 -0.00 -0.20 -0.04 2.97 2.73 1a4jH1 CYS 22 HB3 -0.10 -0.04 0.11 -0.04 2.97 2.90 1a4jH1 LYS 23 H -0.02 0.66 0.22 -0.55 8.42 8.73 1a4jH1 LYS 23 HA -0.07 0.12 0.81 -0.75 4.32 4.43 1a4jH1 LYS 23 HB2 -0.03 0.01 0.15 -0.04 1.87 1.96 1a4jH1 LYS 23 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1a4jH1 LYS 23 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 1a4jH1 LYS 23 HG3 -0.10 0.14 -0.01 -0.04 1.46 1.44 1a4jH1 LYS 23 HD2 -0.05 -0.09 -0.06 -0.04 1.69 1.45 1a4jH1 LYS 23 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1a4jH1 LYS 23 HE2 -0.04 0.08 0.01 -0.04 2.99 3.00 1a4jH1 LYS 23 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1a4jH1 ALA 24 H -0.05 0.69 0.39 -0.55 8.40 8.89 1a4jH1 ALA 24 HA -0.03 0.37 0.95 -0.75 4.34 4.88 1a4jH1 ALA 24 HB3 0.16 -0.02 0.03 -0.04 1.41 1.54 1a4jH1 SER 25 H -0.06 0.27 0.06 -0.55 8.46 8.19 1a4jH1 SER 25 HA -0.12 0.03 0.54 -0.75 4.49 4.18 1a4jH1 SER 25 HB2 0.07 -0.01 -0.04 -0.04 3.95 3.93 1a4jH1 SER 25 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1a4jH1 GLY 26 H -0.48 0.11 0.12 -0.55 8.43 7.62 1a4jH1 GLY 26 HA2 -0.24 0.03 0.38 -0.51 4.01 3.67 1a4jH1 GLY 26 HA3 -0.59 0.02 0.43 -0.51 4.01 3.35 1a4jH1 TYR 27 H -0.28 0.15 0.15 -0.55 8.29 7.75 1a4jH1 TYR 27 HA 0.05 -0.00 0.35 -0.75 4.56 4.20 1a4jH1 TYR 27 HB2 0.03 0.07 0.22 -0.04 3.06 3.34 1a4jH1 TYR 27 HB3 0.02 0.01 0.13 -0.04 2.98 3.10 1a4jH1 TYR 27 HD2 0.01 0.08 -0.14 -0.04 7.15 7.06 1a4jH1 TYR 27 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.77 1a4jH1 THR 28 H 0.11 -0.42 -0.31 -0.55 8.28 7.11 1a4jH1 THR 28 HA 0.09 -0.03 0.25 -0.75 4.39 3.95 1a4jH1 THR 28 HB 0.18 0.36 0.01 -0.04 4.32 4.84 1a4jH1 THR 28 HG23 0.22 0.06 -0.15 -0.04 1.22 1.31 1a4jH1 PHE 29 H 0.20 -0.18 -0.03 -0.55 8.34 7.78 1a4jH1 PHE 29 HA 0.05 0.19 0.39 -0.75 4.62 4.50 1a4jH1 PHE 29 HB2 -0.05 0.07 0.08 -0.04 3.15 3.21 1a4jH1 PHE 29 HB3 -0.00 -0.11 0.11 -0.04 3.06 3.02 1a4jH1 PHE 29 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 1a4jH1 PHE 29 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.18 1a4jH1 PHE 29 HZ 0.02 -0.02 -0.44 -0.04 7.32 6.84 1a4jH1 THR 30 H 0.18 0.03 -0.10 -0.55 8.28 7.85 1a4jH1 THR 30 HA -0.00 0.13 0.45 -0.75 4.39 4.21 1a4jH1 THR 30 HB 0.25 -0.01 0.06 -0.04 4.32 4.58 1a4jH1 THR 30 HG23 0.16 0.05 -0.01 -0.04 1.22 1.38 1a4jH1 ASN 31 H 0.01 0.35 -0.89 -0.55 8.53 7.46 1a4jH1 ASN 31 HA -0.13 0.14 0.78 -0.75 4.76 4.79 1a4jH1 ASN 31 HB2 -0.23 0.21 0.08 -0.04 2.88 2.89 1a4jH1 ASN 31 HB3 -0.39 -0.05 0.14 -0.04 2.79 2.45 1a4jH1 ASN 31 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 1a4jH1 ASN 31 HD22 -0.11 -0.00 0.02 -0.04 7.74 7.60 1a4jH1 TYR 32 H 0.00 0.35 -0.14 -0.55 8.29 7.95 1a4jH1 TYR 32 HA -0.06 0.17 1.00 -0.75 4.56 4.92 1a4jH1 TYR 32 HB2 -0.09 0.04 -0.00 -0.04 3.06 2.97 1a4jH1 TYR 32 HB3 -0.07 -0.06 0.14 -0.04 2.98 2.94 1a4jH1 TYR 32 HD2 -0.04 0.06 -0.35 -0.04 7.15 6.78 1a4jH1 TYR 32 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.71 1a4jH1 GLY 33 H 0.04 0.60 0.36 -0.55 8.43 8.89 1a4jH1 GLY 33 HA2 0.31 0.05 0.81 -0.51 4.01 4.68 1a4jH1 GLY 33 HA3 0.01 -0.00 0.30 -0.51 4.01 3.81 1a4jH1 MET 34 H 0.23 0.39 0.23 -0.55 8.47 8.77 1a4jH1 MET 34 HA -0.14 0.22 0.92 -0.75 4.52 4.77 1a4jH1 MET 34 HB2 -0.18 0.02 0.05 -0.04 2.15 2.00 1a4jH1 MET 34 HB3 -0.07 -0.04 0.24 -0.04 2.03 2.12 1a4jH1 MET 34 HG2 -0.18 -0.05 -0.04 -0.04 2.63 2.31 1a4jH1 MET 34 HG3 -0.55 0.05 -0.18 -0.04 2.56 1.84 1a4jH1 MET 34 HE3 -0.11 0.00 -0.09 -0.04 2.10 1.86 1a4jH1 ASN 35 H -0.15 0.69 0.30 -0.55 8.53 8.83 1a4jH1 ASN 35 HA 0.07 0.17 0.99 -0.75 4.76 5.25 1a4jH1 ASN 35 HB2 -0.08 0.03 0.01 -0.04 2.88 2.80 1a4jH1 ASN 35 HB3 0.28 -0.04 0.08 -0.04 2.79 3.07 1a4jH1 ASN 35 HD21 -0.04 -0.07 -0.22 -0.04 7.03 6.65 1a4jH1 ASN 35 HD22 0.06 0.16 -0.22 -0.04 7.74 7.71 1a4jH1 TRP 36 H -0.12 0.46 0.38 -0.55 7.97 8.14 1a4jH1 TRP 36 HA -0.17 0.34 0.98 -0.75 4.62 5.01 1a4jH1 TRP 36 HB2 -0.47 -0.06 0.02 -0.04 3.23 2.68 1a4jH1 TRP 36 HB3 -0.14 0.01 -0.04 -0.04 3.23 3.02 1a4jH1 TRP 36 HD1 -1.20 -0.02 -0.28 -0.04 7.22 5.68 1a4jH1 TRP 36 HE1 -0.25 -0.00 -0.17 -0.04 10.20 9.74 1a4jH1 TRP 36 HE3 0.02 0.11 -0.34 -0.04 7.59 7.35 1a4jH1 TRP 36 HZ2 -0.02 -0.04 -0.56 -0.04 7.44 6.77 1a4jH1 TRP 36 HZ3 0.04 0.01 -0.31 -0.04 7.13 6.83 1a4jH1 TRP 36 HH2 -0.01 0.01 -0.42 -0.04 7.19 6.73 1a4jH1 VAL 37 H 0.17 0.63 0.30 -0.55 8.24 8.78 1a4jH1 VAL 37 HA 0.01 0.17 1.00 -0.75 4.13 4.56 1a4jH1 VAL 37 HB 0.08 -0.03 -0.19 -0.04 2.12 1.94 1a4jH1 VAL 37 HG13 -0.42 0.01 -0.30 -0.04 0.97 0.21 1a4jH1 VAL 37 HG23 0.34 0.02 -0.22 -0.04 0.95 1.05 1a4jH1 LYS 38 H 0.06 0.61 0.32 -0.55 8.42 8.86 1a4jH1 LYS 38 HA -0.17 0.22 0.88 -0.75 4.32 4.50 1a4jH1 LYS 38 HB2 0.07 -0.00 -0.05 -0.04 1.87 1.85 1a4jH1 LYS 38 HB3 0.08 0.00 0.08 -0.04 1.79 1.91 1a4jH1 LYS 38 HG2 -0.03 -0.06 -0.42 -0.04 1.46 0.90 1a4jH1 LYS 38 HG3 -0.44 0.04 -0.17 -0.04 1.46 0.85 1a4jH1 LYS 38 HD2 0.42 -0.03 -0.10 -0.04 1.69 1.94 1a4jH1 LYS 38 HD3 0.23 -0.06 -0.11 -0.04 1.68 1.69 1a4jH1 LYS 38 HE2 0.08 0.01 -0.14 -0.04 2.99 2.91 1a4jH1 LYS 38 HE3 0.18 0.08 -0.19 -0.04 2.99 3.02 1a4jH1 GLN 39 H -0.19 0.41 0.17 -0.55 8.47 8.31 1a4jH1 GLN 39 HA 0.09 0.29 0.88 -0.75 4.36 4.86 1a4jH1 GLN 39 HB2 0.38 -0.06 -0.09 -0.04 2.15 2.34 1a4jH1 GLN 39 HB3 0.14 -0.07 0.18 -0.04 2.02 2.23 1a4jH1 GLN 39 HG2 0.09 -0.06 -0.14 -0.04 2.40 2.25 1a4jH1 GLN 39 HG3 0.11 0.41 0.05 -0.04 2.39 2.92 1a4jH1 GLN 39 HE21 0.02 -0.08 -0.06 -0.04 6.97 6.82 1a4jH1 GLN 39 HE22 0.07 0.17 -0.08 -0.04 7.69 7.80 1a4jH1 ALA 40 H 0.04 0.14 0.03 -0.55 8.40 8.07 1a4jH1 ALA 40 HA -0.00 0.19 0.74 -0.75 4.34 4.52 1a4jH1 ALA 40 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1a4jH1 PRO 41 HA 0.04 -0.03 0.39 -0.51 4.44 4.33 1a4jH1 PRO 41 HB2 0.06 0.01 0.11 -0.04 2.28 2.42 1a4jH1 PRO 41 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1a4jH1 PRO 41 HG2 0.07 0.03 0.04 -0.04 2.03 2.14 1a4jH1 PRO 41 HG3 0.05 0.02 0.05 -0.04 2.03 2.10 1a4jH1 PRO 41 HD2 0.04 0.21 0.20 -0.04 3.68 4.08 1a4jH1 PRO 41 HD3 0.02 0.11 0.20 -0.04 3.65 3.93 1a4jH1 GLY 42 H 0.04 0.09 0.19 -0.55 8.43 8.21 1a4jH1 GLY 42 HA2 0.04 -0.02 0.37 -0.51 4.01 3.89 1a4jH1 GLY 42 HA3 0.04 -0.00 0.40 -0.51 4.01 3.94 1a4jH1 LYS 43 H 0.05 0.79 -0.14 -0.55 8.42 8.57 1a4jH1 LYS 43 HA 0.05 0.12 0.87 -0.75 4.32 4.60 1a4jH1 LYS 43 HB2 0.06 -0.03 0.06 -0.04 1.87 1.91 1a4jH1 LYS 43 HB3 0.06 -0.17 0.12 -0.04 1.79 1.75 1a4jH1 LYS 43 HG2 0.05 0.15 -0.34 -0.04 1.46 1.28 1a4jH1 LYS 43 HG3 0.05 -0.07 -0.06 -0.04 1.46 1.34 1a4jH1 LYS 43 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1a4jH1 LYS 43 HD3 0.04 0.14 -0.38 -0.04 1.68 1.44 1a4jH1 LYS 43 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1a4jH1 LYS 43 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1a4jH1 GLY 44 H 0.06 0.04 0.09 -0.55 8.43 8.07 1a4jH1 GLY 44 HA2 0.05 0.11 0.39 -0.51 4.01 4.05 1a4jH1 GLY 44 HA3 0.07 -0.02 0.38 -0.51 4.01 3.93 1a4jH1 LEU 45 H 0.09 0.15 0.17 -0.55 8.37 8.24 1a4jH1 LEU 45 HA 0.15 0.31 0.92 -0.75 4.35 4.98 1a4jH1 LEU 45 HB2 0.13 -0.06 0.12 -0.04 1.64 1.80 1a4jH1 LEU 45 HB3 0.20 -0.02 -0.05 -0.04 1.64 1.73 1a4jH1 LEU 45 HG 0.06 0.00 -0.20 -0.04 1.64 1.47 1a4jH1 LEU 45 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1a4jH1 LEU 45 HD23 0.16 0.02 -0.09 -0.04 0.89 0.95 1a4jH1 LYS 46 H 0.16 0.75 0.25 -0.55 8.42 9.02 1a4jH1 LYS 46 HA 0.21 0.14 1.02 -0.75 4.32 4.93 1a4jH1 LYS 46 HB2 0.19 0.06 0.03 -0.04 1.87 2.11 1a4jH1 LYS 46 HB3 0.30 0.00 -0.07 -0.04 1.79 1.98 1a4jH1 LYS 46 HG2 0.21 0.01 -0.07 -0.04 1.46 1.57 1a4jH1 LYS 46 HG3 0.24 0.00 0.00 -0.04 1.46 1.66 1a4jH1 LYS 46 HD2 0.15 0.06 -0.76 -0.04 1.69 1.09 1a4jH1 LYS 46 HD3 0.13 -0.03 -0.21 -0.04 1.68 1.52 1a4jH1 LYS 46 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.01 1a4jH1 LYS 46 HE3 0.15 -0.01 0.02 -0.04 2.99 3.10 1a4jH1 TRP 47 H 0.37 0.16 0.14 -0.55 7.97 8.09 1a4jH1 TRP 47 HA -0.05 0.09 0.61 -0.75 4.62 4.51 1a4jH1 TRP 47 HB2 0.06 0.03 0.09 -0.04 3.23 3.37 1a4jH1 TRP 47 HB3 0.10 -0.02 0.14 -0.04 3.23 3.42 1a4jH1 TRP 47 HD1 -0.17 0.03 -0.03 -0.04 7.22 7.01 1a4jH1 TRP 47 HE1 0.12 0.01 -0.13 -0.04 10.20 10.17 1a4jH1 TRP 47 HE3 0.15 -0.02 -0.11 -0.04 7.59 7.57 1a4jH1 TRP 47 HZ2 0.36 0.00 -0.16 -0.04 7.44 7.61 1a4jH1 TRP 47 HZ3 0.17 -0.02 -0.12 -0.04 7.13 7.12 1a4jH1 TRP 47 HH2 0.30 0.03 -0.15 -0.04 7.19 7.33 1a4jH1 MET 48 H -0.44 0.76 0.55 -0.55 8.47 8.79 1a4jH1 MET 48 HA -0.83 0.11 0.81 -0.75 4.52 3.85 1a4jH1 MET 48 HB2 -0.29 0.10 0.04 -0.04 2.15 1.97 1a4jH1 MET 48 HB3 -0.60 -0.03 -0.00 -0.04 2.03 1.35 1a4jH1 MET 48 HG2 -2.40 0.00 -0.10 -0.04 2.63 0.09 1a4jH1 MET 48 HG3 -0.59 0.06 -0.08 -0.04 2.56 1.91 1a4jH1 MET 48 HE3 -0.31 0.00 -0.12 -0.04 2.10 1.63 1a4jH1 GLY 49 H -1.38 0.20 0.30 -0.55 8.43 7.00 1a4jH1 GLY 49 HA2 -1.99 -0.01 0.26 -0.51 4.01 1.77 1a4jH1 GLY 49 HA3 -0.29 0.30 0.98 -0.51 4.01 4.48 1a4jH1 TRP 50 H 0.14 0.53 0.37 -0.55 7.97 8.46 1a4jH1 TRP 50 HA -0.28 0.28 0.83 -0.75 4.62 4.68 1a4jH1 TRP 50 HB2 0.03 -0.00 -0.32 -0.04 3.23 2.89 1a4jH1 TRP 50 HB3 0.27 -0.04 -0.33 -0.04 3.23 3.09 1a4jH1 TRP 50 HD1 0.55 -0.04 -0.04 -0.04 7.22 7.65 1a4jH1 TRP 50 HE1 0.22 0.02 -0.08 -0.04 10.20 10.32 1a4jH1 TRP 50 HE3 0.01 -0.01 -0.23 -0.04 7.59 7.31 1a4jH1 TRP 50 HZ2 0.07 0.03 -0.08 -0.04 7.44 7.41 1a4jH1 TRP 50 HZ3 0.01 -0.08 -0.06 -0.04 7.13 6.96 1a4jH1 TRP 50 HH2 0.03 -0.01 -0.05 -0.04 7.19 7.11 1a4jH1 ILE 51 H 0.07 0.59 0.24 -0.55 8.25 8.60 1a4jH1 ILE 51 HA -0.55 0.26 0.92 -0.75 4.18 4.06 1a4jH1 ILE 51 HB 0.03 0.00 -0.22 -0.04 1.89 1.65 1a4jH1 ILE 51 HG12 -0.06 0.01 -0.51 -0.04 1.49 0.88 1a4jH1 ILE 51 HG13 -0.13 -0.02 -0.65 -0.04 1.21 0.38 1a4jH1 ILE 51 HG23 0.04 0.04 -0.07 -0.04 0.93 0.90 1a4jH1 ILE 51 HD13 0.09 0.06 -0.35 -0.04 0.88 0.65 1a4jH1 ASN 52 H -0.54 0.65 0.12 -0.55 8.53 8.21 1a4jH1 ASN 52 HA 0.13 0.08 0.59 -0.75 4.76 4.81 1a4jH1 ASN 52 HB2 -0.36 0.24 0.19 -0.04 2.88 2.91 1a4jH1 ASN 52 HB3 -0.09 -0.33 0.27 -0.04 2.79 2.60 1a4jH1 ASN 52 HD21 0.20 0.06 0.01 -0.04 7.03 7.26 1a4jH1 ASN 52 HD22 0.25 0.09 0.02 -0.04 7.74 8.07 1a4jH1 THR 53 H 0.10 0.30 0.29 -0.55 8.28 8.43 1a4jH1 THR 53 HA -0.02 0.13 0.53 -0.75 4.39 4.28 1a4jH1 THR 53 HB -0.29 -0.08 -0.00 -0.04 4.32 3.90 1a4jH1 THR 53 HG23 -0.49 0.03 0.01 -0.04 1.22 0.72 1a4jH1 TYR 54 H 0.19 -0.06 -0.20 -0.55 8.29 7.67 1a4jH1 TYR 54 HA 0.04 0.20 0.73 -0.75 4.56 4.78 1a4jH1 TYR 54 HB2 0.03 0.07 0.05 -0.04 3.06 3.18 1a4jH1 TYR 54 HB3 0.05 -0.05 0.03 -0.04 2.98 2.97 1a4jH1 TYR 54 HD2 0.03 0.01 -0.07 -0.04 7.15 7.07 1a4jH1 TYR 54 HE2 0.02 -0.00 -0.00 -0.04 6.85 6.82 1a4jH1 THR 55 H 0.11 -0.17 -0.13 -0.55 8.28 7.53 1a4jH1 THR 55 HA 0.02 0.29 0.93 -0.75 4.39 4.88 1a4jH1 THR 55 HB 0.05 0.07 0.07 -0.04 4.32 4.46 1a4jH1 THR 55 HG23 0.19 0.00 -0.15 -0.04 1.22 1.23 1a4jH1 GLY 56 H 0.01 0.28 0.09 -0.55 8.43 8.27 1a4jH1 GLY 56 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 1a4jH1 GLY 56 HA3 0.02 0.12 0.58 -0.51 4.01 4.22 1a4jH1 GLU 57 H -0.08 -0.09 -0.07 -0.55 8.60 7.82 1a4jH1 GLU 57 HA -0.06 0.29 0.81 -0.75 4.29 4.58 1a4jH1 GLU 57 HB2 -0.10 -0.15 0.11 -0.04 2.09 1.91 1a4jH1 GLU 57 HB3 -0.09 0.12 -0.03 -0.04 1.99 1.95 1a4jH1 GLU 57 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.14 1a4jH1 GLU 57 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1a4jH1 PRO 58 HA -0.35 0.19 0.89 -0.51 4.44 4.66 1a4jH1 PRO 58 HB2 -0.57 -0.00 -0.02 -0.04 2.28 1.64 1a4jH1 PRO 58 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1a4jH1 PRO 58 HG2 0.13 0.00 0.12 -0.04 2.03 2.25 1a4jH1 PRO 58 HG3 0.07 0.17 0.15 -0.04 2.03 2.38 1a4jH1 PRO 58 HD2 -0.02 0.06 0.28 -0.04 3.68 3.95 1a4jH1 PRO 58 HD3 -0.02 0.32 0.41 -0.04 3.65 4.32 1a4jH1 THR 59 H -0.43 0.72 0.36 -0.55 8.28 8.38 1a4jH1 THR 59 HA -0.05 0.13 0.80 -0.75 4.39 4.52 1a4jH1 THR 59 HB -0.17 -0.06 0.15 -0.04 4.32 4.21 1a4jH1 THR 59 HG23 0.38 -0.01 -0.12 -0.04 1.22 1.43 1a4jH1 TYR 60 H 0.13 0.18 0.10 -0.55 8.29 8.14 1a4jH1 TYR 60 HA -0.08 0.21 1.09 -0.75 4.56 5.04 1a4jH1 TYR 60 HB2 -0.05 -0.07 0.02 -0.04 3.06 2.93 1a4jH1 TYR 60 HB3 -0.09 0.16 -0.11 -0.04 2.98 2.91 1a4jH1 TYR 60 HD2 -0.38 0.04 -0.03 -0.04 7.15 6.74 1a4jH1 TYR 60 HE2 -0.84 -0.04 -0.16 -0.04 6.85 5.77 1a4jH1 ALA 61 H -0.08 0.73 0.24 -0.55 8.40 8.74 1a4jH1 ALA 61 HA 0.26 0.05 0.48 -0.75 4.34 4.38 1a4jH1 ALA 61 HB3 0.12 -0.02 -0.02 -0.04 1.41 1.45 1a4jH1 ASP 62 H 0.21 0.14 0.15 -0.55 8.40 8.36 1a4jH1 ASP 62 HA 0.11 0.10 0.33 -0.75 4.63 4.41 1a4jH1 ASP 62 HB2 0.13 -0.04 0.15 -0.04 2.71 2.90 1a4jH1 ASP 62 HB3 0.07 0.05 0.02 -0.04 2.70 2.80 1a4jH1 ASP 63 H 0.14 0.06 -0.26 -0.55 8.40 7.79 1a4jH1 ASP 63 HA -0.11 0.11 0.42 -0.75 4.63 4.30 1a4jH1 ASP 63 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 1a4jH1 ASP 63 HB3 -0.67 0.04 0.02 -0.04 2.70 2.05 1a4jH1 PHE 64 H 0.16 0.69 -0.49 -0.55 8.34 8.13 1a4jH1 PHE 64 HA -0.13 0.17 0.85 -0.75 4.62 4.75 1a4jH1 PHE 64 HB2 -0.19 0.09 0.15 -0.04 3.15 3.16 1a4jH1 PHE 64 HB3 -0.72 -0.07 0.16 -0.04 3.06 2.40 1a4jH1 PHE 64 HD2 -1.09 -0.05 -0.10 -0.04 7.28 6.00 1a4jH1 PHE 64 HE2 -0.08 0.01 -0.13 -0.04 7.38 7.14 1a4jH1 PHE 64 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 1a4jH1 LYS 65 H 0.04 0.35 -0.13 -0.55 8.42 8.13 1a4jH1 LYS 65 HA -0.13 0.10 0.79 -0.75 4.32 4.33 1a4jH1 LYS 65 HB2 0.03 0.14 0.19 -0.04 1.87 2.19 1a4jH1 LYS 65 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1a4jH1 LYS 65 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.40 1a4jH1 LYS 65 HG3 0.11 0.05 -0.29 -0.04 1.46 1.29 1a4jH1 LYS 65 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 1a4jH1 LYS 65 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 1a4jH1 LYS 65 HE2 0.10 -0.04 -0.01 -0.04 2.99 2.99 1a4jH1 LYS 65 HE3 0.16 0.11 -0.08 -0.04 2.99 3.13 1a4jH1 GLY 66 H -0.17 0.20 0.06 -0.55 8.43 7.98 1a4jH1 GLY 66 HA2 -0.10 0.03 0.34 -0.51 4.01 3.76 1a4jH1 GLY 66 HA3 -0.05 0.20 0.74 -0.51 4.01 4.39 1a4jH1 ARG 67 H -0.08 0.17 -0.08 -0.55 8.46 7.93 1a4jH1 ARG 67 HA -0.27 0.24 0.94 -0.75 4.34 4.50 1a4jH1 ARG 67 HB2 -0.76 -0.02 0.04 -0.04 1.90 1.12 1a4jH1 ARG 67 HB3 -0.38 0.20 0.18 -0.04 1.80 1.75 1a4jH1 ARG 67 HG2 -0.16 0.01 -0.22 -0.04 1.67 1.27 1a4jH1 ARG 67 HG3 -0.13 -0.07 -0.11 -0.04 1.67 1.33 1a4jH1 ARG 67 HD2 -0.14 0.06 -0.00 -0.04 3.22 3.10 1a4jH1 ARG 67 HD3 -0.09 -0.06 -0.03 -0.04 3.22 2.99 1a4jH1 PHE 68 H -0.12 0.03 -0.14 -0.55 8.34 7.56 1a4jH1 PHE 68 HA -0.16 0.39 1.07 -0.75 4.62 5.17 1a4jH1 PHE 68 HB2 -0.21 0.19 0.13 -0.04 3.15 3.22 1a4jH1 PHE 68 HB3 -0.15 -0.02 0.00 -0.04 3.06 2.84 1a4jH1 PHE 68 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.03 1a4jH1 PHE 68 HE2 0.03 0.02 -0.09 -0.04 7.38 7.31 1a4jH1 PHE 68 HZ 0.11 0.01 -0.08 -0.04 7.32 7.32 1a4jH1 ALA 69 H -0.07 0.52 0.28 -0.55 8.40 8.58 1a4jH1 ALA 69 HA -0.07 0.13 0.89 -0.75 4.34 4.54 1a4jH1 ALA 69 HB3 -0.07 0.01 -0.07 -0.04 1.41 1.24 1a4jH1 PHE 70 H 0.20 0.17 0.10 -0.55 8.34 8.26 1a4jH1 PHE 70 HA -0.02 0.23 0.78 -0.75 4.62 4.86 1a4jH1 PHE 70 HB2 -0.11 -0.04 0.06 -0.04 3.15 3.02 1a4jH1 PHE 70 HB3 0.05 0.03 -0.10 -0.04 3.06 3.00 1a4jH1 PHE 70 HD2 -0.42 0.04 -0.21 -0.04 7.28 6.65 1a4jH1 PHE 70 HE2 -0.42 0.03 -0.12 -0.04 7.38 6.83 1a4jH1 PHE 70 HZ -0.28 -0.02 -0.43 -0.04 7.32 6.56 1a4jH1 SER 71 H 0.29 0.62 0.34 -0.55 8.46 9.16 1a4jH1 SER 71 HA 0.16 0.18 0.78 -0.75 4.49 4.85 1a4jH1 SER 71 HB2 0.08 0.03 0.04 -0.04 3.95 4.07 1a4jH1 SER 71 HB3 0.11 0.02 -0.24 -0.04 3.93 3.78 1a4jH1 LEU 72 H 0.17 0.27 0.21 -0.55 8.37 8.46 1a4jH1 LEU 72 HA 0.34 0.22 0.96 -0.75 4.35 5.11 1a4jH1 LEU 72 HB2 0.17 -0.01 -0.01 -0.04 1.64 1.75 1a4jH1 LEU 72 HB3 0.30 -0.04 -0.03 -0.04 1.64 1.83 1a4jH1 LEU 72 HG 0.14 -0.04 -0.49 -0.04 1.64 1.22 1a4jH1 LEU 72 HD13 0.06 0.00 -0.21 -0.04 0.93 0.74 1a4jH1 LEU 72 HD23 0.19 0.05 -0.02 -0.04 0.89 1.08 1a4jH1 GLU 73 H 0.26 0.88 0.14 -0.55 8.60 9.33 1a4jH1 GLU 73 HA 0.13 0.17 0.84 -0.75 4.29 4.68 1a4jH1 GLU 73 HB2 0.53 0.10 -0.07 -0.04 2.09 2.61 1a4jH1 GLU 73 HB3 0.14 -0.16 0.24 -0.04 1.99 2.18 1a4jH1 GLU 73 HG2 0.10 0.11 0.05 -0.04 2.34 2.55 1a4jH1 GLU 73 HG3 0.15 0.06 0.02 -0.04 2.34 2.53 1a4jH1 THR 74 H 0.12 0.28 -0.12 -0.55 8.28 8.01 1a4jH1 THR 74 HA 0.05 0.06 0.30 -0.75 4.39 4.04 1a4jH1 THR 74 HB 0.06 0.04 -0.03 -0.04 4.32 4.35 1a4jH1 THR 74 HG23 0.27 0.01 0.02 -0.04 1.22 1.48 1a4jH1 SER 75 H -0.00 0.03 -0.46 -0.55 8.46 7.48 1a4jH1 SER 75 HA -0.05 0.11 0.51 -0.75 4.49 4.31 1a4jH1 SER 75 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 1a4jH1 SER 75 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 1a4jH1 ALA 76 H -0.04 0.11 -0.00 -0.55 8.40 7.93 1a4jH1 ALA 76 HA -0.09 0.16 0.60 -0.75 4.34 4.26 1a4jH1 ALA 76 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1a4jH1 SER 77 H -0.33 0.17 -0.76 -0.55 8.46 6.99 1a4jH1 SER 77 HA -1.50 -0.04 0.20 -0.75 4.49 2.39 1a4jH1 SER 77 HB2 -0.38 -0.05 -0.29 -0.04 3.95 3.20 1a4jH1 SER 77 HB3 -0.36 0.27 0.21 -0.04 3.93 4.00 1a4jH1 THR 78 H -0.19 0.23 -0.36 -0.55 8.28 7.41 1a4jH1 THR 78 HA -0.09 0.32 1.08 -0.75 4.39 4.94 1a4jH1 THR 78 HB -0.05 -0.12 -0.03 -0.04 4.32 4.08 1a4jH1 THR 78 HG23 -0.57 -0.01 -0.30 -0.04 1.22 0.31 1a4jH1 ALA 79 H -0.03 0.73 0.33 -0.55 8.40 8.88 1a4jH1 ALA 79 HA 0.23 0.13 0.98 -0.75 4.34 4.92 1a4jH1 ALA 79 HB3 0.15 0.01 0.06 -0.04 1.41 1.59 1a4jH1 TYR 80 H 0.44 0.71 0.27 -0.55 8.29 9.16 1a4jH1 TYR 80 HA 0.26 0.31 1.15 -0.75 4.56 5.53 1a4jH1 TYR 80 HB2 0.09 -0.09 -0.11 -0.04 3.06 2.91 1a4jH1 TYR 80 HB3 0.04 0.06 -0.07 -0.04 2.98 2.97 1a4jH1 TYR 80 HD2 0.09 0.02 -0.36 -0.04 7.15 6.86 1a4jH1 TYR 80 HE2 0.05 -0.01 -0.22 -0.04 6.85 6.63 1a4jH1 LEU 81 H -0.05 0.68 0.32 -0.55 8.37 8.77 1a4jH1 LEU 81 HA -0.29 0.22 0.92 -0.75 4.35 4.45 1a4jH1 LEU 81 HB2 -2.37 -0.01 -0.14 -0.04 1.64 -0.93 1a4jH1 LEU 81 HB3 -0.73 -0.08 0.05 -0.04 1.64 0.84 1a4jH1 LEU 81 HG -1.42 -0.01 -0.13 -0.04 1.64 0.04 1a4jH1 LEU 81 HD13 -0.58 -0.01 -0.17 -0.04 0.93 0.12 1a4jH1 LEU 81 HD23 -0.11 0.01 -0.16 -0.04 0.89 0.58 1a4jH1 GLN 82 H -0.09 0.47 0.28 -0.55 8.47 8.59 1a4jH1 GLN 82 HA -0.11 0.42 1.22 -0.75 4.36 5.13 1a4jH1 GLN 82 HB2 -0.05 -0.06 -0.07 -0.04 2.15 1.93 1a4jH1 GLN 82 HB3 -0.08 -0.05 0.07 -0.04 2.02 1.92 1a4jH1 GLN 82 HG2 -0.11 -0.01 -0.19 -0.04 2.40 2.05 1a4jH1 GLN 82 HG3 -0.07 0.07 -0.10 -0.04 2.39 2.24 1a4jH1 GLN 82 HE21 -0.07 -0.02 -0.11 -0.04 6.97 6.73 1a4jH1 GLN 82 HE22 -0.10 -0.01 -0.18 -0.04 7.69 7.37 1a4jH1 ILE 83 H -0.15 0.54 0.30 -0.55 8.25 8.39 1a4jH1 ILE 83 HA -0.41 0.42 1.04 -0.75 4.18 4.48 1a4jH1 ILE 83 HB -0.17 -0.10 0.08 -0.04 1.89 1.66 1a4jH1 ILE 83 HG12 0.04 0.05 -0.22 -0.04 1.49 1.31 1a4jH1 ILE 83 HG13 -0.21 -0.09 -0.38 -0.04 1.21 0.49 1a4jH1 ILE 83 HG23 -0.50 0.03 -0.10 -0.04 0.93 0.31 1a4jH1 ILE 83 HD13 -0.31 -0.00 -0.13 -0.04 0.88 0.39 1a4jH1 ASN 84 H -0.32 0.51 0.23 -0.55 8.53 8.41 1a4jH1 ASN 84 HA -0.13 0.12 1.01 -0.75 4.76 5.01 1a4jH1 ASN 84 HB2 -0.12 0.03 -0.01 -0.04 2.88 2.73 1a4jH1 ASN 84 HB3 -0.11 -0.03 0.03 -0.04 2.79 2.63 1a4jH1 ASN 84 HD21 -0.20 0.02 -0.04 -0.04 7.03 6.77 1a4jH1 ASN 84 HD22 -0.18 -0.00 -0.04 -0.04 7.74 7.47 1a4jH1 ASN 85 H -0.09 0.21 -0.06 -0.55 8.53 8.05 1a4jH1 ASN 85 HA -0.07 0.06 0.32 -0.75 4.76 4.32 1a4jH1 ASN 85 HB2 -0.09 -0.02 -0.04 -0.04 2.88 2.69 1a4jH1 ASN 85 HB3 -0.12 0.12 -0.02 -0.04 2.79 2.73 1a4jH1 ASN 85 HD21 -0.05 -0.03 0.01 -0.04 7.03 6.92 1a4jH1 ASN 85 HD22 -0.07 0.00 0.00 -0.04 7.74 7.64 1a4jH1 LEU 86 H -0.07 0.62 -0.22 -0.55 8.37 8.15 1a4jH1 LEU 86 HA -0.06 0.05 0.17 -0.75 4.35 3.76 1a4jH1 LEU 86 HB2 -0.03 0.06 -0.06 -0.04 1.64 1.57 1a4jH1 LEU 86 HB3 -0.00 -0.05 -0.35 -0.04 1.64 1.20 1a4jH1 LEU 86 HG 0.01 -0.03 -0.29 -0.04 1.64 1.29 1a4jH1 LEU 86 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 1a4jH1 LEU 86 HD23 -0.03 0.04 -0.45 -0.04 0.89 0.40 1a4jH1 LYS 87 H 0.02 0.17 0.11 -0.55 8.42 8.18 1a4jH1 LYS 87 HA 0.01 0.18 0.82 -0.75 4.32 4.57 1a4jH1 LYS 87 HB2 0.04 0.02 0.03 -0.04 1.87 1.91 1a4jH1 LYS 87 HB3 0.02 -0.12 0.09 -0.04 1.79 1.75 1a4jH1 LYS 87 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.40 1a4jH1 LYS 87 HG3 -0.02 0.23 -0.30 -0.04 1.46 1.33 1a4jH1 LYS 87 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1a4jH1 LYS 87 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1a4jH1 LYS 87 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 1a4jH1 LYS 87 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1a4jH1 ASN 88 H 0.02 0.20 0.14 -0.55 8.53 8.34 1a4jH1 ASN 88 HA 0.05 0.23 0.45 -0.75 4.76 4.73 1a4jH1 ASN 88 HB2 0.02 -0.05 0.13 -0.04 2.88 2.94 1a4jH1 ASN 88 HB3 0.03 0.07 0.09 -0.04 2.79 2.93 1a4jH1 ASN 88 HD21 -0.02 0.00 0.05 -0.04 7.03 7.03 1a4jH1 ASN 88 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 1a4jH1 GLU 89 H 0.04 0.04 -0.20 -0.55 8.60 7.94 1a4jH1 GLU 89 HA 0.06 0.15 0.40 -0.75 4.29 4.14 1a4jH1 GLU 89 HB2 0.05 -0.03 -0.05 -0.04 2.09 2.03 1a4jH1 GLU 89 HB3 0.06 0.06 0.07 -0.04 1.99 2.14 1a4jH1 GLU 89 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1a4jH1 GLU 89 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1a4jH1 ASP 90 H 0.10 0.36 -0.67 -0.55 8.40 7.65 1a4jH1 ASP 90 HA 0.27 0.10 0.57 -0.75 4.63 4.83 1a4jH1 ASP 90 HB2 0.13 0.17 -0.01 -0.04 2.71 2.96 1a4jH1 ASP 90 HB3 0.23 -0.02 -0.04 -0.04 2.70 2.83 1a4jH1 THR 91 H 0.11 0.42 -0.14 -0.55 8.28 8.13 1a4jH1 THR 91 HA 0.14 0.18 0.54 -0.75 4.39 4.49 1a4jH1 THR 91 HB 0.09 0.05 0.28 -0.04 4.32 4.70 1a4jH1 THR 91 HG23 0.10 -0.01 0.05 -0.04 1.22 1.32 1a4jH1 ALA 92 H 0.10 0.46 0.52 -0.55 8.40 8.94 1a4jH1 ALA 92 HA -0.04 0.02 0.47 -0.75 4.34 4.04 1a4jH1 ALA 92 HB3 -0.29 0.03 -0.20 -0.04 1.41 0.91 1a4jH1 THR 93 H -0.24 0.59 0.30 -0.55 8.28 8.38 1a4jH1 THR 93 HA -0.12 0.20 0.87 -0.75 4.39 4.58 1a4jH1 THR 93 HB -0.22 0.04 0.15 -0.04 4.32 4.25 1a4jH1 THR 93 HG23 -0.58 -0.02 -0.35 -0.04 1.22 0.24 1a4jH1 TYR 94 H 0.06 0.85 0.32 -0.55 8.29 8.97 1a4jH1 TYR 94 HA -0.00 0.25 1.11 -0.75 4.56 5.16 1a4jH1 TYR 94 HB2 0.07 -0.01 0.12 -0.04 3.06 3.20 1a4jH1 TYR 94 HB3 0.18 -0.01 -0.09 -0.04 2.98 3.02 1a4jH1 TYR 94 HD2 0.03 0.05 -0.13 -0.04 7.15 7.06 1a4jH1 TYR 94 HE2 0.08 0.04 -0.09 -0.04 6.85 6.84 1a4jH1 PHE 95 H 0.29 0.81 0.35 -0.55 8.34 9.24 1a4jH1 PHE 95 HA 0.16 0.04 0.83 -0.75 4.62 4.89 1a4jH1 PHE 95 HB2 0.11 -0.05 0.05 -0.04 3.15 3.22 1a4jH1 PHE 95 HB3 0.16 0.02 -0.13 -0.04 3.06 3.07 1a4jH1 PHE 95 HD2 0.19 0.06 -0.23 -0.04 7.28 7.26 1a4jH1 PHE 95 HE2 0.07 0.10 -0.15 -0.04 7.38 7.36 1a4jH1 PHE 95 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.22 1a4jH1 CYS 96 H 0.03 0.13 0.18 -0.55 8.50 8.29 1a4jH1 CYS 96 HA -1.27 0.27 0.74 -0.75 4.58 3.57 1a4jH1 CYS 96 HB2 -1.80 0.06 -0.04 -0.04 2.97 1.16 1a4jH1 CYS 96 HB3 -0.33 -0.08 0.10 -0.04 2.97 2.62 1a4jH1 VAL 97 H -0.60 0.65 0.12 -0.55 8.24 7.86 1a4jH1 VAL 97 HA -0.41 0.30 1.09 -0.75 4.13 4.35 1a4jH1 VAL 97 HB -0.70 -0.11 -0.11 -0.04 2.12 1.16 1a4jH1 VAL 97 HG13 -1.39 0.03 -0.27 -0.04 0.97 -0.70 1a4jH1 VAL 97 HG23 -1.11 0.01 -0.38 -0.04 0.95 -0.57 1a4jH1 GLN 98 H -0.21 0.66 0.29 -0.55 8.47 8.67 1a4jH1 GLN 98 HA -0.16 0.21 0.85 -0.75 4.36 4.51 1a4jH1 GLN 98 HB2 -0.27 0.06 0.19 -0.04 2.15 2.09 1a4jH1 GLN 98 HB3 -0.72 -0.05 -0.01 -0.04 2.02 1.20 1a4jH1 GLN 98 HG2 -0.11 0.01 -0.03 -0.04 2.40 2.22 1a4jH1 GLN 98 HG3 -0.18 -0.04 -0.09 -0.04 2.39 2.05 1a4jH1 GLN 98 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 1a4jH1 GLN 98 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1a4jH1 ALA 99 H 0.01 0.64 0.42 -0.55 8.40 8.92 1a4jH1 ALA 99 HA -0.00 0.16 1.17 -0.75 4.34 4.92 1a4jH1 ALA 99 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.24 1a4jH1 GLU 100 H 0.01 0.35 0.31 -0.55 8.60 8.71 1a4jH1 GLU 100 HA -0.00 0.24 0.96 -0.75 4.29 4.73 1a4jH1 GLU 100 HB2 0.22 0.09 0.08 -0.04 2.09 2.44 1a4jH1 GLU 100 HB3 0.01 -0.12 0.16 -0.04 1.99 2.00 1a4jH1 GLU 100 HG2 -0.12 0.07 0.18 -0.04 2.34 2.44 1a4jH1 GLU 100 HG3 -0.03 0.11 0.06 -0.04 2.34 2.45 1a4jH1 ARG 101 H -0.12 0.25 0.20 -0.55 8.46 8.24 1a4jH1 ARG 101 HA -0.18 0.12 0.41 -0.75 4.34 3.95 1a4jH1 ARG 101 HB2 -0.13 0.03 0.13 -0.04 1.90 1.89 1a4jH1 ARG 101 HB3 -0.11 -0.02 0.10 -0.04 1.80 1.74 1a4jH1 ARG 101 HG2 -0.10 0.03 -0.12 -0.04 1.67 1.44 1a4jH1 ARG 101 HG3 -0.14 0.02 0.03 -0.04 1.67 1.54 1a4jH1 ARG 101 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.10 1a4jH1 ARG 101 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.06 1a4jH1 LEU 102 H -0.09 0.06 0.00 -0.55 8.37 7.80 1a4jH1 LEU 102 HA -0.08 0.14 0.45 -0.75 4.35 4.11 1a4jH1 LEU 102 HB2 -0.06 -0.07 0.15 -0.04 1.64 1.61 1a4jH1 LEU 102 HB3 -0.05 0.06 -0.05 -0.04 1.64 1.56 1a4jH1 LEU 102 HG -0.05 0.04 0.01 -0.04 1.64 1.60 1a4jH1 LEU 102 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.83 1a4jH1 LEU 102 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 1a4jH1 ARG 103 H -0.07 -0.02 -0.11 -0.55 8.46 7.71 1a4jH1 ARG 103 HA -0.07 0.14 0.47 -0.75 4.34 4.13 1a4jH1 ARG 103 HB2 -0.04 -0.10 0.06 -0.04 1.90 1.77 1a4jH1 ARG 103 HB3 -0.06 0.04 -0.07 -0.04 1.80 1.68 1a4jH1 ARG 103 HG2 -0.04 0.06 -0.01 -0.04 1.67 1.65 1a4jH1 ARG 103 HG3 -0.03 -0.06 -0.01 -0.04 1.67 1.54 1a4jH1 ARG 103 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 1a4jH1 ARG 103 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1a4jH1 ARG 104 H -0.13 0.14 -0.35 -0.55 8.46 7.56 1a4jH1 ARG 104 HA -0.24 0.06 0.30 -0.75 4.34 3.71 1a4jH1 ARG 104 HB2 -0.16 0.13 -0.52 -0.04 1.90 1.30 1a4jH1 ARG 104 HB3 -0.23 -0.07 0.25 -0.04 1.80 1.71 1a4jH1 ARG 104 HG2 -0.25 -0.10 0.02 -0.04 1.67 1.30 1a4jH1 ARG 104 HG3 -0.20 0.13 0.05 -0.04 1.67 1.62 1a4jH1 ARG 104 HD2 -0.13 0.03 0.01 -0.04 3.22 3.09 1a4jH1 ARG 104 HD3 -0.13 0.04 -0.07 -0.04 3.22 3.02 1a4jH1 THR 105 H -0.17 0.03 0.02 -0.55 8.28 7.62 1a4jH1 THR 105 HA -0.35 0.27 0.87 -0.75 4.39 4.44 1a4jH1 THR 105 HB -0.03 0.05 -0.09 -0.04 4.32 4.21 1a4jH1 THR 105 HG23 -0.08 0.03 -0.26 -0.04 1.22 0.86 1a4jH1 PHE 106 H -0.07 0.23 0.02 -0.55 8.34 7.97 1a4jH1 PHE 106 HA -0.18 0.13 0.57 -0.75 4.62 4.38 1a4jH1 PHE 106 HB2 0.32 0.01 0.13 -0.04 3.15 3.57 1a4jH1 PHE 106 HB3 -0.56 0.04 -0.07 -0.04 3.06 2.43 1a4jH1 PHE 106 HD2 -0.05 0.04 -0.13 -0.04 7.28 7.10 1a4jH1 PHE 106 HE2 -0.09 -0.01 -0.11 -0.04 7.38 7.13 1a4jH1 PHE 106 HZ -0.44 -0.02 -0.09 -0.04 7.32 6.72 1a4jH1 ASP 107 H 0.03 0.25 0.10 -0.55 8.40 8.23 1a4jH1 ASP 107 HA 0.14 0.05 0.41 -0.75 4.63 4.47 1a4jH1 ASP 107 HB2 -0.06 0.03 0.09 -0.04 2.71 2.73 1a4jH1 ASP 107 HB3 0.07 0.02 -0.03 -0.04 2.70 2.72 1a4jH1 TYR 108 H -0.01 0.26 0.14 -0.55 8.29 8.14 1a4jH1 TYR 108 HA 0.13 0.23 1.04 -0.75 4.56 5.21 1a4jH1 TYR 108 HB2 -0.12 -0.06 -0.04 -0.04 3.06 2.80 1a4jH1 TYR 108 HB3 -0.17 -0.07 0.09 -0.04 2.98 2.79 1a4jH1 TYR 108 HD2 -0.02 -0.11 -0.24 -0.04 7.15 6.74 1a4jH1 TYR 108 HE2 0.02 -0.12 -0.00 -0.04 6.85 6.71 1a4jH1 TRP 109 H -0.15 0.23 0.16 -0.55 7.97 7.66 1a4jH1 TRP 109 HA -0.11 0.13 1.05 -0.75 4.62 4.93 1a4jH1 TRP 109 HB2 -0.27 0.01 0.07 -0.04 3.23 3.00 1a4jH1 TRP 109 HB3 -0.23 0.06 -0.00 -0.04 3.23 3.01 1a4jH1 TRP 109 HD1 -0.13 -0.02 -0.49 -0.04 7.22 6.54 1a4jH1 TRP 109 HE1 0.03 0.33 -0.07 -0.04 10.20 10.45 1a4jH1 TRP 109 HE3 -0.77 0.03 -0.12 -0.04 7.59 6.70 1a4jH1 TRP 109 HZ2 -0.00 -0.03 -0.05 -0.04 7.44 7.32 1a4jH1 TRP 109 HZ3 -0.44 -0.01 -0.13 -0.04 7.13 6.51 1a4jH1 TRP 109 HH2 -0.25 -0.04 -0.10 -0.04 7.19 6.77 1a4jH1 GLY 110 H 0.11 0.51 0.31 -0.55 8.43 8.82 1a4jH1 GLY 110 HA2 0.16 0.21 0.61 -0.51 4.01 4.49 1a4jH1 GLY 110 HA3 0.12 -0.11 0.42 -0.51 4.01 3.93 1a4jH1 ALA 111 H 0.13 0.12 0.25 -0.55 8.40 8.35 1a4jH1 ALA 111 HA 0.14 0.12 0.51 -0.75 4.34 4.35 1a4jH1 ALA 111 HB3 0.08 -0.00 0.16 -0.04 1.41 1.61 1a4jH1 GLY 112 H 0.15 -0.11 -0.18 -0.55 8.43 7.74 1a4jH1 GLY 112 HA2 -0.14 0.11 0.23 -0.51 4.01 3.70 1a4jH1 GLY 112 HA3 -0.30 0.18 0.56 -0.51 4.01 3.94 1a4jH1 THR 113 H 0.01 0.58 0.26 -0.55 8.28 8.58 1a4jH1 THR 113 HA 0.04 0.24 0.94 -0.75 4.39 4.86 1a4jH1 THR 113 HB 0.16 -0.08 0.17 -0.04 4.32 4.53 1a4jH1 THR 113 HG23 0.09 0.03 -0.19 -0.04 1.22 1.10 1a4jH1 THR 114 H 0.03 0.19 0.13 -0.55 8.28 8.09 1a4jH1 THR 114 HA 0.02 0.23 0.90 -0.75 4.39 4.79 1a4jH1 THR 114 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1a4jH1 THR 114 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1a4jH1 VAL 115 H 0.12 0.87 0.49 -0.55 8.24 9.17 1a4jH1 VAL 115 HA 0.10 0.19 1.06 -0.75 4.13 4.73 1a4jH1 VAL 115 HB 0.36 0.07 0.14 -0.04 2.12 2.64 1a4jH1 VAL 115 HG13 0.10 -0.03 -0.27 -0.04 0.97 0.73 1a4jH1 VAL 115 HG23 0.12 -0.00 -0.21 -0.04 0.95 0.81 1a4jH1 THR 116 H 0.09 0.84 0.34 -0.55 8.28 9.01 1a4jH1 THR 116 HA 0.12 0.14 1.09 -0.75 4.39 4.98 1a4jH1 THR 116 HB 0.11 0.01 0.23 -0.04 4.32 4.63 1a4jH1 THR 116 HG23 0.23 -0.01 -0.13 -0.04 1.22 1.27 1a4jH1 VAL 117 H 0.11 0.20 0.11 -0.55 8.24 8.11 1a4jH1 VAL 117 HA 0.08 0.26 0.75 -0.75 4.13 4.48 1a4jH1 VAL 117 HB 0.07 -0.04 -0.08 -0.04 2.12 2.02 1a4jH1 VAL 117 HG13 0.03 -0.04 -0.71 -0.04 0.97 0.21 1a4jH1 VAL 117 HG23 0.08 0.02 -0.29 -0.04 0.95 0.72 1a4jH1 SER 118 H 0.07 1.05 0.44 -0.55 8.46 9.48 1a4jH1 SER 118 HA -0.02 0.01 0.72 -0.75 4.49 4.45 1a4jH1 SER 118 HB2 0.11 0.08 -0.26 -0.04 3.95 3.84 1a4jH1 SER 118 HB3 0.15 0.08 -0.10 -0.04 3.93 4.02 1a4jH1 SER 119 H -0.12 0.12 0.20 -0.55 8.46 8.12 1a4jH1 SER 119 HA -0.06 0.15 0.72 -0.75 4.49 4.54 1a4jH1 SER 119 HB2 -0.06 0.02 0.12 -0.04 3.95 3.99 1a4jH1 SER 119 HB3 -0.06 -0.03 0.10 -0.04 3.93 3.90 1a4jH1 ALA 120 H -0.39 -0.05 -0.07 -0.55 8.40 7.33 1a4jH1 ALA 120 HA -0.25 0.02 0.33 -0.75 4.34 3.69 1a4jH1 ALA 120 HB3 -0.95 0.02 0.01 -0.04 1.41 0.45 1a4jH1 SER 121 H -0.11 0.09 0.12 -0.55 8.46 8.00 1a4jH1 SER 121 HA 0.05 0.14 0.74 -0.75 4.49 4.66 1a4jH1 SER 121 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 1a4jH1 SER 121 HB3 0.04 0.08 0.02 -0.04 3.93 4.03 1a4jH1 THR 122 H 0.16 0.07 0.07 -0.55 8.28 8.04 1a4jH1 THR 122 HA 0.35 0.20 0.26 -0.75 4.39 4.44 1a4jH1 THR 122 HB 0.12 -0.07 0.11 -0.04 4.32 4.44 1a4jH1 THR 122 HG23 0.15 0.04 -0.19 -0.04 1.22 1.18 1a4jH1 LYS 123 H 0.26 0.71 0.37 -0.55 8.42 9.21 1a4jH1 LYS 123 HA 0.10 0.05 0.74 -0.75 4.32 4.46 1a4jH1 LYS 123 HB2 0.10 0.10 -0.26 -0.04 1.87 1.77 1a4jH1 LYS 123 HB3 0.12 -0.12 0.01 -0.04 1.79 1.75 1a4jH1 LYS 123 HG2 0.05 0.13 0.05 -0.04 1.46 1.66 1a4jH1 LYS 123 HG3 0.05 -0.07 0.04 -0.04 1.46 1.44 1a4jH1 LYS 123 HD2 0.03 -0.12 -0.07 -0.04 1.69 1.50 1a4jH1 LYS 123 HD3 0.05 0.13 -0.11 -0.04 1.68 1.71 1a4jH1 LYS 123 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 1a4jH1 LYS 123 HE3 0.03 -0.14 0.00 -0.04 2.99 2.84 1a4jH1 GLY 124 H 0.06 0.11 0.13 -0.55 8.43 8.19 1a4jH1 GLY 124 HA2 -0.07 0.03 0.53 -0.51 4.01 3.99 1a4jH1 GLY 124 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 1a4jH1 PRO 125 HA 0.04 0.42 0.39 -0.51 4.44 4.78 1a4jH1 PRO 125 HB2 -0.03 0.01 -0.23 -0.04 2.28 1.99 1a4jH1 PRO 125 HB3 0.10 -0.02 -0.30 -0.04 2.02 1.76 1a4jH1 PRO 125 HG2 -0.14 -0.02 -0.21 -0.04 2.03 1.62 1a4jH1 PRO 125 HG3 -0.32 -0.01 -0.16 -0.04 2.03 1.50 1a4jH1 PRO 125 HD2 -0.09 0.02 0.08 -0.04 3.68 3.65 1a4jH1 PRO 125 HD3 -0.39 0.12 0.13 -0.04 3.65 3.46 1a4jH1 SER 126 H -0.05 0.64 0.28 -0.55 8.46 8.79 1a4jH1 SER 126 HA -0.22 0.10 0.72 -0.75 4.49 4.34 1a4jH1 SER 126 HB2 -0.20 -0.04 0.11 -0.04 3.95 3.78 1a4jH1 SER 126 HB3 -0.53 -0.03 0.02 -0.04 3.93 3.35 1a4jH1 VAL 127 H -0.38 0.20 0.08 -0.55 8.24 7.59 1a4jH1 VAL 127 HA -0.26 0.29 1.03 -0.75 4.13 4.44 1a4jH1 VAL 127 HB -0.17 -0.01 0.02 -0.04 2.12 1.92 1a4jH1 VAL 127 HG13 -0.11 -0.01 -0.26 -0.04 0.97 0.55 1a4jH1 VAL 127 HG23 -0.15 0.01 -0.28 -0.04 0.95 0.50 1a4jH1 PHE 128 H -0.05 0.56 0.29 -0.55 8.34 8.59 1a4jH1 PHE 128 HA 0.02 0.22 0.98 -0.75 4.62 5.10 1a4jH1 PHE 128 HB2 0.03 -0.05 0.09 -0.04 3.15 3.19 1a4jH1 PHE 128 HB3 0.03 0.07 0.06 -0.04 3.06 3.18 1a4jH1 PHE 128 HD2 0.03 0.03 -0.02 -0.04 7.28 7.27 1a4jH1 PHE 128 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 1a4jH1 PHE 128 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 1a4jH1 PRO 129 HA 0.14 0.15 0.62 -0.51 4.44 4.83 1a4jH1 PRO 129 HB2 0.11 -0.05 0.01 -0.04 2.28 2.31 1a4jH1 PRO 129 HB3 0.11 0.14 0.12 -0.04 2.02 2.35 1a4jH1 PRO 129 HG2 0.11 -0.02 0.11 -0.04 2.03 2.18 1a4jH1 PRO 129 HG3 0.10 0.09 0.12 -0.04 2.03 2.29 1a4jH1 PRO 129 HD2 0.24 0.07 0.27 -0.04 3.68 4.23 1a4jH1 PRO 129 HD3 0.14 0.20 0.21 -0.04 3.65 4.16 1a4jH1 LEU 130 H 0.16 0.64 0.09 -0.55 8.37 8.71 1a4jH1 LEU 130 HA 0.09 0.15 0.64 -0.75 4.35 4.47 1a4jH1 LEU 130 HB2 0.16 -0.13 -0.25 -0.04 1.64 1.38 1a4jH1 LEU 130 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 1a4jH1 LEU 130 HG 0.08 0.03 -0.13 -0.04 1.64 1.58 1a4jH1 LEU 130 HD13 0.13 0.02 -0.37 -0.04 0.93 0.67 1a4jH1 LEU 130 HD23 0.14 -0.01 -0.23 -0.04 0.89 0.74 1a4jH1 ALA 131 H 0.07 0.20 -0.18 -0.55 8.40 7.94 1a4jH1 ALA 131 HA 0.07 0.07 0.41 -0.75 4.34 4.13 1a4jH1 ALA 131 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 1a4jH1 PRO 132 HA -0.00 -0.13 0.58 -0.51 4.44 4.38 1a4jH1 PRO 132 HB2 -0.00 0.15 -0.04 -0.04 2.28 2.35 1a4jH1 PRO 132 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 1a4jH1 PRO 132 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 1a4jH1 PRO 132 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 1a4jH1 PRO 132 HD2 0.06 0.13 0.22 -0.04 3.68 4.06 1a4jH1 PRO 132 HD3 0.04 0.09 0.23 -0.04 3.65 3.97 1a4jH1 SER 133 H -0.00 0.03 0.18 -0.55 8.46 8.13 1a4jH1 SER 133 HA 0.01 -0.02 0.32 -0.75 4.49 4.03 1a4jH1 SER 133 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.06 1a4jH1 SER 133 HB3 -0.00 0.20 0.04 -0.04 3.93 4.12 1a4jH1 SER 134 H 0.01 0.07 0.16 -0.55 8.46 8.15 1a4jH1 SER 134 HA 0.02 0.21 0.62 -0.75 4.49 4.58 1a4jH1 SER 134 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1a4jH1 SER 134 HB3 0.02 0.11 0.08 -0.04 3.93 4.10 1a4jH1 LYS 135 H 0.01 0.09 0.04 -0.55 8.42 8.01 1a4jH1 LYS 135 HA 0.01 0.11 0.40 -0.75 4.32 4.09 1a4jH1 LYS 135 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1a4jH1 LYS 135 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1a4jH1 LYS 135 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1a4jH1 LYS 135 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1a4jH1 LYS 135 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1a4jH1 LYS 135 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 1a4jH1 LYS 135 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1a4jH1 LYS 135 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 1a4jH1 SER 136 H 0.01 0.07 -1.67 -0.55 8.46 6.32 1a4jH1 SER 136 HA 0.00 0.11 0.38 -0.75 4.49 4.23 1a4jH1 SER 136 HB2 0.00 -0.01 -0.36 -0.04 3.95 3.54 1a4jH1 SER 136 HB3 0.00 -0.03 -0.04 -0.04 3.93 3.82 1a4jH1 THR 137 H 0.01 0.20 -0.06 -0.55 8.28 7.88 1a4jH1 THR 137 HA 0.01 0.20 0.41 -0.75 4.39 4.26 1a4jH1 THR 137 HB 0.01 -0.14 0.15 -0.04 4.32 4.30 1a4jH1 THR 137 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 1a4jH1 SER 138 H 0.01 0.11 -0.05 -0.55 8.46 7.98 1a4jH1 SER 138 HA 0.01 0.06 0.68 -0.75 4.49 4.49 1a4jH1 SER 138 HB2 0.01 -0.00 0.12 -0.04 3.95 4.03 1a4jH1 SER 138 HB3 0.01 0.01 0.12 -0.04 3.93 4.02 1a4jH1 GLY 139 H 0.00 0.23 -0.02 -0.55 8.43 8.09 1a4jH1 GLY 139 HA2 -0.00 0.16 0.66 -0.51 4.01 4.31 1a4jH1 GLY 139 HA3 -0.00 0.09 0.22 -0.51 4.01 3.80 1a4jH1 GLY 140 H -0.00 0.07 0.04 -0.55 8.43 7.99 1a4jH1 GLY 140 HA2 -0.00 0.00 0.39 -0.51 4.01 3.89 1a4jH1 GLY 140 HA3 -0.01 0.21 0.83 -0.51 4.01 4.53 1a4jH1 THR 141 H -0.01 0.30 0.19 -0.55 8.28 8.21 1a4jH1 THR 141 HA -0.02 0.15 1.10 -0.75 4.39 4.87 1a4jH1 THR 141 HB -0.02 -0.01 0.11 -0.04 4.32 4.35 1a4jH1 THR 141 HG23 -0.04 0.08 -0.06 -0.04 1.22 1.15 1a4jH1 ALA 142 H -0.05 0.76 0.30 -0.55 8.40 8.86 1a4jH1 ALA 142 HA -0.03 0.15 0.78 -0.75 4.34 4.48 1a4jH1 ALA 142 HB3 -0.05 -0.03 -0.06 -0.04 1.41 1.23 1a4jH1 ALA 143 H -0.04 -0.01 0.17 -0.55 8.40 7.97 1a4jH1 ALA 143 HA -0.05 0.12 0.50 -0.75 4.34 4.15 1a4jH1 ALA 143 HB3 -0.02 -0.03 0.17 -0.04 1.41 1.49 1a4jH1 LEU 144 H -0.03 0.02 0.01 -0.55 8.37 7.83 1a4jH1 LEU 144 HA -0.01 0.12 0.48 -0.75 4.35 4.18 1a4jH1 LEU 144 HB2 -0.24 -0.12 -0.59 -0.04 1.64 0.65 1a4jH1 LEU 144 HB3 -0.39 0.21 0.23 -0.04 1.64 1.66 1a4jH1 LEU 144 HG -0.04 -0.05 0.04 -0.04 1.64 1.55 1a4jH1 LEU 144 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 1a4jH1 LEU 144 HD23 -0.47 -0.02 -0.18 -0.04 0.89 0.18 1a4jH1 GLY 145 H 0.16 0.28 0.28 -0.55 8.43 8.61 1a4jH1 GLY 145 HA2 0.41 0.13 0.55 -0.51 4.01 4.59 1a4jH1 GLY 145 HA3 0.21 0.04 0.42 -0.51 4.01 4.18 1a4jH1 CYS 146 H 0.37 0.65 0.33 -0.55 8.50 9.31 1a4jH1 CYS 146 HA 0.15 0.19 0.79 -0.75 4.58 4.96 1a4jH1 CYS 146 HB2 -0.01 -0.00 0.03 -0.04 2.97 2.95 1a4jH1 CYS 146 HB3 -0.04 0.01 -0.14 -0.04 2.97 2.76 1a4jH1 LEU 147 H 0.14 0.78 0.23 -0.55 8.37 8.97 1a4jH1 LEU 147 HA 0.14 0.14 0.91 -0.75 4.35 4.78 1a4jH1 LEU 147 HB2 0.15 -0.02 -0.03 -0.04 1.64 1.70 1a4jH1 LEU 147 HB3 0.24 0.01 0.17 -0.04 1.64 2.03 1a4jH1 LEU 147 HG 0.26 -0.04 -0.20 -0.04 1.64 1.62 1a4jH1 LEU 147 HD13 0.12 0.05 -0.18 -0.04 0.93 0.88 1a4jH1 LEU 147 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1a4jH1 VAL 148 H 0.11 0.78 0.29 -0.55 8.24 8.87 1a4jH1 VAL 148 HA -0.02 0.24 0.89 -0.75 4.13 4.49 1a4jH1 VAL 148 HB -0.07 -0.02 -0.11 -0.04 2.12 1.89 1a4jH1 VAL 148 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 1a4jH1 VAL 148 HG23 -0.07 -0.02 -0.16 -0.04 0.95 0.67 1a4jH1 LYS 149 H 0.05 0.64 0.27 -0.55 8.42 8.82 1a4jH1 LYS 149 HA 0.18 0.13 1.21 -0.75 4.32 5.08 1a4jH1 LYS 149 HB2 0.14 -0.05 0.00 -0.04 1.87 1.92 1a4jH1 LYS 149 HB3 0.21 0.03 -0.08 -0.04 1.79 1.91 1a4jH1 LYS 149 HG2 0.27 0.01 -0.12 -0.04 1.46 1.58 1a4jH1 LYS 149 HG3 0.12 0.03 -0.23 -0.04 1.46 1.35 1a4jH1 LYS 149 HD2 0.12 -0.03 -0.06 -0.04 1.69 1.68 1a4jH1 LYS 149 HD3 0.21 0.01 -0.06 -0.04 1.68 1.79 1a4jH1 LYS 149 HE2 0.07 0.00 -0.05 -0.04 2.99 2.97 1a4jH1 LYS 149 HE3 0.08 0.02 -0.07 -0.04 2.99 2.97 1a4jH1 ASP 150 H 0.05 0.19 0.22 -0.55 8.40 8.32 1a4jH1 ASP 150 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 1a4jH1 ASP 150 HB2 0.07 0.14 -0.01 -0.04 2.71 2.87 1a4jH1 ASP 150 HB3 0.04 0.02 0.12 -0.04 2.70 2.84 1a4jH1 TYR 151 H -0.24 0.37 0.14 -0.55 8.29 8.01 1a4jH1 TYR 151 HA -0.04 0.36 0.65 -0.75 4.56 4.79 1a4jH1 TYR 151 HB2 -0.56 0.12 -0.01 -0.04 3.06 2.57 1a4jH1 TYR 151 HB3 -0.19 -0.06 -0.33 -0.04 2.98 2.36 1a4jH1 TYR 151 HD2 -0.03 0.10 -0.48 -0.04 7.15 6.70 1a4jH1 TYR 151 HE2 -0.01 -0.01 -0.25 -0.04 6.85 6.53 1a4jH1 PHE 152 H 0.18 0.68 0.26 -0.55 8.34 8.91 1a4jH1 PHE 152 HA 0.30 -0.04 0.47 -0.75 4.62 4.59 1a4jH1 PHE 152 HB2 0.02 0.02 -0.13 -0.04 3.15 3.01 1a4jH1 PHE 152 HB3 0.07 0.16 -0.08 -0.04 3.06 3.18 1a4jH1 PHE 152 HD2 0.05 0.00 -0.33 -0.04 7.28 6.96 1a4jH1 PHE 152 HE2 0.10 0.01 -0.13 -0.04 7.38 7.31 1a4jH1 PHE 152 HZ 0.09 0.01 -0.11 -0.04 7.32 7.27 1a4jH1 PRO 153 HA -0.96 0.04 0.29 -0.51 4.44 3.30 1a4jH1 PRO 153 HB2 -0.40 0.02 0.13 -0.04 2.28 1.99 1a4jH1 PRO 153 HB3 -1.33 0.03 0.04 -0.04 2.02 0.71 1a4jH1 PRO 153 HG2 -0.15 0.18 -0.06 -0.04 2.03 1.95 1a4jH1 PRO 153 HG3 -0.16 0.02 0.02 -0.04 2.03 1.87 1a4jH1 PRO 153 HD2 0.05 0.04 0.30 -0.04 3.68 4.02 1a4jH1 PRO 153 HD3 0.03 0.08 -0.00 -0.04 3.65 3.72 1a4jH1 GLU 154 H -0.24 0.08 0.09 -0.55 8.60 7.97 1a4jH1 GLU 154 HA 0.07 0.05 0.46 -0.75 4.29 4.12 1a4jH1 GLU 154 HB2 -0.22 0.00 0.07 -0.04 2.09 1.90 1a4jH1 GLU 154 HB3 -0.14 0.02 0.03 -0.04 1.99 1.85 1a4jH1 GLU 154 HG2 -1.03 -0.02 -0.07 -0.04 2.34 1.18 1a4jH1 GLU 154 HG3 -0.83 0.02 -0.01 -0.04 2.34 1.47 1a4jH1 PRO 155 HA -0.01 -0.01 0.38 -0.51 4.44 4.29 1a4jH1 PRO 155 HB2 -0.04 0.12 0.08 -0.04 2.28 2.39 1a4jH1 PRO 155 HB3 -0.05 0.01 0.07 -0.04 2.02 2.00 1a4jH1 PRO 155 HG2 -0.07 0.01 -0.09 -0.04 2.03 1.85 1a4jH1 PRO 155 HG3 -0.05 0.03 0.00 -0.04 2.03 1.98 1a4jH1 PRO 155 HD2 -0.12 0.01 0.20 -0.04 3.68 3.73 1a4jH1 PRO 155 HD3 -0.08 0.16 0.37 -0.04 3.65 4.06 1a4jH1 VAL 156 H -0.05 0.27 0.21 -0.55 8.24 8.12 1a4jH1 VAL 156 HA -0.10 0.28 0.90 -0.75 4.13 4.46 1a4jH1 VAL 156 HB -0.46 -0.08 -0.08 -0.04 2.12 1.45 1a4jH1 VAL 156 HG13 -0.16 0.00 -0.29 -0.04 0.97 0.48 1a4jH1 VAL 156 HG23 -0.48 0.03 -0.14 -0.04 0.95 0.32 1a4jH1 THR 157 H -0.09 0.57 0.35 -0.55 8.28 8.56 1a4jH1 THR 157 HA -0.05 0.18 0.92 -0.75 4.39 4.70 1a4jH1 THR 157 HB -0.04 0.01 -0.00 -0.04 4.32 4.24 1a4jH1 THR 157 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 1a4jH1 VAL 158 H -0.04 0.24 0.12 -0.55 8.24 8.02 1a4jH1 VAL 158 HA -0.13 0.50 1.10 -0.75 4.13 4.84 1a4jH1 VAL 158 HB -0.02 -0.03 0.03 -0.04 2.12 2.05 1a4jH1 VAL 158 HG13 -0.32 -0.01 -0.21 -0.04 0.97 0.39 1a4jH1 VAL 158 HG23 -0.09 -0.02 -0.29 -0.04 0.95 0.51 1a4jH1 SER 159 H -0.16 0.49 0.31 -0.55 8.46 8.55 1a4jH1 SER 159 HA 0.05 0.28 0.91 -0.75 4.49 4.98 1a4jH1 SER 159 HB2 0.03 -0.10 0.03 -0.04 3.95 3.87 1a4jH1 SER 159 HB3 0.00 0.10 -0.04 -0.04 3.93 3.95 1a4jH1 TRP 160 H 0.24 0.33 0.18 -0.55 7.97 8.18 1a4jH1 TRP 160 HA 0.04 0.26 1.08 -0.75 4.62 5.24 1a4jH1 TRP 160 HB2 0.03 0.24 0.09 -0.04 3.23 3.56 1a4jH1 TRP 160 HB3 0.08 -0.02 -0.05 -0.04 3.23 3.19 1a4jH1 TRP 160 HD1 0.00 0.03 -0.28 -0.04 7.22 6.94 1a4jH1 TRP 160 HE1 0.02 -0.01 -0.33 -0.04 10.20 9.84 1a4jH1 TRP 160 HE3 0.12 -0.06 -0.27 -0.04 7.59 7.34 1a4jH1 TRP 160 HZ2 0.04 0.22 -0.15 -0.04 7.44 7.51 1a4jH1 TRP 160 HZ3 0.09 -0.07 -0.35 -0.04 7.13 6.76 1a4jH1 TRP 160 HH2 0.03 -0.00 -0.34 -0.04 7.19 6.83 1a4jH1 ASN 161 H 0.19 0.80 0.31 -0.55 8.53 9.29 1a4jH1 ASN 161 HA 0.09 0.06 0.35 -0.75 4.76 4.51 1a4jH1 ASN 161 HB2 0.17 0.05 -0.16 -0.04 2.88 2.90 1a4jH1 ASN 161 HB3 0.08 0.04 0.23 -0.04 2.79 3.10 1a4jH1 ASN 161 HD21 -0.02 0.24 0.08 -0.04 7.03 7.29 1a4jH1 ASN 161 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.73 1a4jH1 SER 162 H 0.02 0.11 -0.25 -0.55 8.46 7.80 1a4jH1 SER 162 HA 0.00 0.02 0.16 -0.75 4.49 3.91 1a4jH1 SER 162 HB2 0.02 0.14 -0.15 -0.04 3.95 3.92 1a4jH1 SER 162 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1a4jH1 GLY 163 H 0.08 0.22 -0.62 -0.55 8.43 7.57 1a4jH1 GLY 163 HA2 0.06 -0.03 0.28 -0.51 4.01 3.81 1a4jH1 GLY 163 HA3 0.03 0.19 0.72 -0.51 4.01 4.44 1a4jH1 ALA 164 H 0.06 0.50 -0.14 -0.55 8.40 8.28 1a4jH1 ALA 164 HA 0.03 0.07 0.43 -0.75 4.34 4.12 1a4jH1 ALA 164 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1a4jH1 LEU 165 H 0.12 0.30 -0.18 -0.55 8.37 8.07 1a4jH1 LEU 165 HA 0.06 0.11 0.83 -0.75 4.35 4.59 1a4jH1 LEU 165 HB2 0.18 -0.04 -0.10 -0.04 1.64 1.64 1a4jH1 LEU 165 HB3 0.22 -0.06 -0.00 -0.04 1.64 1.76 1a4jH1 LEU 165 HG 0.15 0.01 -0.08 -0.04 1.64 1.68 1a4jH1 LEU 165 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1a4jH1 LEU 165 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 1a4jH1 THR 166 H 0.02 0.00 0.19 -0.55 8.28 7.94 1a4jH1 THR 166 HA 0.03 0.22 0.99 -0.75 4.39 4.87 1a4jH1 THR 166 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 1a4jH1 THR 166 HG23 0.03 0.02 -0.21 -0.04 1.22 1.03 1a4jH1 SER 167 H -0.02 -0.02 0.21 -0.55 8.46 8.08 1a4jH1 SER 167 HA -0.06 0.12 0.63 -0.75 4.49 4.43 1a4jH1 SER 167 HB2 -0.03 0.07 -0.03 -0.04 3.95 3.92 1a4jH1 SER 167 HB3 -0.03 0.03 0.13 -0.04 3.93 4.02 1a4jH1 GLY 168 H -0.08 0.16 0.19 -0.55 8.43 8.16 1a4jH1 GLY 168 HA2 -0.00 0.00 0.40 -0.51 4.01 3.90 1a4jH1 GLY 168 HA3 -0.07 0.17 0.71 -0.51 4.01 4.32 1a4jH1 VAL 169 H -0.13 0.17 -0.81 -0.55 8.24 6.92 1a4jH1 VAL 169 HA -0.17 0.22 0.50 -0.75 4.13 3.92 1a4jH1 VAL 169 HB -0.07 0.14 0.10 -0.04 2.12 2.25 1a4jH1 VAL 169 HG13 0.12 -0.02 -0.21 -0.04 0.97 0.82 1a4jH1 VAL 169 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.48 1a4jH1 HIS 170 H 0.03 0.67 0.25 -0.55 8.41 8.82 1a4jH1 HIS 170 HA -0.18 0.14 0.86 -0.75 4.63 4.70 1a4jH1 HIS 170 HB2 -0.15 -0.04 0.10 -0.04 3.26 3.14 1a4jH1 HIS 170 HB3 -0.64 -0.03 -0.02 -0.04 3.20 2.47 1a4jH1 HIS 170 HD2 -0.19 -0.02 -0.01 -0.04 6.97 6.71 1a4jH1 HIS 170 HE1 -0.05 -0.08 -0.06 -0.04 7.75 7.52 1a4jH1 THR 171 H -0.11 0.24 0.08 -0.55 8.28 7.94 1a4jH1 THR 171 HA 0.09 0.11 1.01 -0.75 4.39 4.85 1a4jH1 THR 171 HB 0.01 -0.00 0.18 -0.04 4.32 4.46 1a4jH1 THR 171 HG23 0.06 0.00 -0.09 -0.04 1.22 1.15 1a4jH1 PHE 172 H 0.30 0.52 0.30 -0.55 8.34 8.90 1a4jH1 PHE 172 HA 0.08 0.12 0.70 -0.75 4.62 4.76 1a4jH1 PHE 172 HB2 0.08 -0.09 0.18 -0.04 3.15 3.28 1a4jH1 PHE 172 HB3 0.07 0.10 0.10 -0.04 3.06 3.28 1a4jH1 PHE 172 HD2 0.07 0.14 0.05 -0.04 7.28 7.50 1a4jH1 PHE 172 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.31 1a4jH1 PHE 172 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 1a4jH1 PRO 173 HA 0.09 -0.01 0.47 -0.51 4.44 4.48 1a4jH1 PRO 173 HB2 0.10 0.14 0.03 -0.04 2.28 2.50 1a4jH1 PRO 173 HB3 0.08 -0.01 0.15 -0.04 2.02 2.19 1a4jH1 PRO 173 HG2 0.15 0.02 0.11 -0.04 2.03 2.27 1a4jH1 PRO 173 HG3 0.10 0.03 0.12 -0.04 2.03 2.24 1a4jH1 PRO 173 HD2 0.35 0.04 0.25 -0.04 3.68 4.28 1a4jH1 PRO 173 HD3 0.11 0.17 0.24 -0.04 3.65 4.14 1a4jH1 ALA 174 H 0.09 0.01 0.17 -0.55 8.40 8.13 1a4jH1 ALA 174 HA 0.17 0.19 0.46 -0.75 4.34 4.41 1a4jH1 ALA 174 HB3 0.12 -0.04 0.04 -0.04 1.41 1.49 1a4jH1 VAL 175 H 0.16 0.36 0.37 -0.55 8.24 8.58 1a4jH1 VAL 175 HA 0.12 0.14 0.83 -0.75 4.13 4.47 1a4jH1 VAL 175 HB 0.07 0.06 0.07 -0.04 2.12 2.28 1a4jH1 VAL 175 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1a4jH1 VAL 175 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1a4jH1 LEU 176 H 0.08 0.19 0.10 -0.55 8.37 8.19 1a4jH1 LEU 176 HA -0.27 0.09 0.59 -0.75 4.35 4.01 1a4jH1 LEU 176 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 1a4jH1 LEU 176 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.69 1a4jH1 LEU 176 HG -0.15 0.14 -0.15 -0.04 1.64 1.44 1a4jH1 LEU 176 HD13 -0.71 0.01 -0.22 -0.04 0.93 -0.03 1a4jH1 LEU 176 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1a4jH1 GLN 177 H -0.16 0.66 0.30 -0.55 8.47 8.72 1a4jH1 GLN 177 HA -0.04 0.13 0.57 -0.75 4.36 4.27 1a4jH1 GLN 177 HB2 -0.08 -0.09 0.17 -0.04 2.15 2.11 1a4jH1 GLN 177 HB3 -0.04 -0.09 0.16 -0.04 2.02 2.01 1a4jH1 GLN 177 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 1a4jH1 GLN 177 HG3 -0.05 0.22 0.09 -0.04 2.39 2.60 1a4jH1 GLN 177 HE21 -0.00 -0.05 -0.07 -0.04 6.97 6.81 1a4jH1 GLN 177 HE22 -0.07 0.14 -0.28 -0.04 7.69 7.44 1a4jH1 SER 178 H -0.03 0.18 0.17 -0.55 8.46 8.23 1a4jH1 SER 178 HA -0.04 0.14 0.40 -0.75 4.49 4.23 1a4jH1 SER 178 HB2 -0.03 0.04 0.11 -0.04 3.95 4.04 1a4jH1 SER 178 HB3 -0.02 0.01 0.15 -0.04 3.93 4.02 1a4jH1 SER 179 H -0.06 -0.02 -0.40 -0.55 8.46 7.44 1a4jH1 SER 179 HA -0.06 0.16 0.56 -0.75 4.49 4.41 1a4jH1 SER 179 HB2 -0.05 0.07 0.06 -0.04 3.95 3.99 1a4jH1 SER 179 HB3 -0.04 0.00 0.04 -0.04 3.93 3.90 1a4jH1 GLY 180 H -0.11 0.57 -0.36 -0.55 8.43 7.98 1a4jH1 GLY 180 HA2 -0.17 0.05 0.25 -0.51 4.01 3.64 1a4jH1 GLY 180 HA3 -0.17 0.08 0.59 -0.51 4.01 4.01 1a4jH1 LEU 181 H -0.14 -0.07 -0.17 -0.55 8.37 7.44 1a4jH1 LEU 181 HA -0.10 0.27 0.74 -0.75 4.35 4.51 1a4jH1 LEU 181 HB2 -0.08 -0.13 -0.05 -0.04 1.64 1.34 1a4jH1 LEU 181 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.47 1a4jH1 LEU 181 HG 0.01 0.06 -0.36 -0.04 1.64 1.30 1a4jH1 LEU 181 HD13 -0.04 0.05 -0.26 -0.04 0.93 0.63 1a4jH1 LEU 181 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 1a4jH1 TYR 182 H -0.22 0.71 0.31 -0.55 8.29 8.54 1a4jH1 TYR 182 HA -0.16 0.27 0.93 -0.75 4.56 4.85 1a4jH1 TYR 182 HB2 -1.44 0.06 -0.02 -0.04 3.06 1.62 1a4jH1 TYR 182 HB3 -0.42 -0.05 0.00 -0.04 2.98 2.47 1a4jH1 TYR 182 HD2 -0.09 0.07 -0.22 -0.04 7.15 6.87 1a4jH1 TYR 182 HE2 -0.00 -0.02 -0.08 -0.04 6.85 6.71 1a4jH1 SER 183 H 0.06 0.38 0.39 -0.55 8.46 8.75 1a4jH1 SER 183 HA 0.14 0.20 0.88 -0.75 4.49 4.96 1a4jH1 SER 183 HB2 0.03 -0.05 -0.13 -0.04 3.95 3.75 1a4jH1 SER 183 HB3 0.06 0.01 0.02 -0.04 3.93 3.98 1a4jH1 LEU 184 H 0.22 0.74 0.29 -0.55 8.37 9.08 1a4jH1 LEU 184 HA 0.15 0.11 0.47 -0.75 4.35 4.32 1a4jH1 LEU 184 HB2 0.20 0.21 0.02 -0.04 1.64 2.04 1a4jH1 LEU 184 HB3 0.23 -0.07 -0.21 -0.04 1.64 1.55 1a4jH1 LEU 184 HG 0.20 -0.02 -0.10 -0.04 1.64 1.68 1a4jH1 LEU 184 HD13 0.13 -0.00 -0.45 -0.04 0.93 0.56 1a4jH1 LEU 184 HD23 0.15 0.03 -0.11 -0.04 0.89 0.93 1a4jH1 SER 185 H 0.22 0.26 0.20 -0.55 8.46 8.59 1a4jH1 SER 185 HA 0.17 0.25 1.16 -0.75 4.49 5.32 1a4jH1 SER 185 HB2 0.19 0.04 -0.06 -0.04 3.95 4.08 1a4jH1 SER 185 HB3 0.12 -0.03 -0.01 -0.04 3.93 3.97 1a4jH1 SER 186 H 0.25 0.63 0.34 -0.55 8.46 9.13 1a4jH1 SER 186 HA 0.27 0.22 1.05 -0.75 4.49 5.28 1a4jH1 SER 186 HB2 0.18 -0.01 -0.02 -0.04 3.95 4.05 1a4jH1 SER 186 HB3 0.29 -0.07 0.11 -0.04 3.93 4.22 1a4jH1 VAL 187 H 0.23 0.69 0.32 -0.55 8.24 8.93 1a4jH1 VAL 187 HA 0.16 0.17 1.17 -0.75 4.13 4.88 1a4jH1 VAL 187 HB 0.05 0.12 0.09 -0.04 2.12 2.33 1a4jH1 VAL 187 HG13 0.22 -0.04 -0.18 -0.04 0.97 0.94 1a4jH1 VAL 187 HG23 0.19 0.04 -0.03 -0.04 0.95 1.10 1a4jH1 VAL 188 H -0.22 0.75 0.25 -0.55 8.24 8.46 1a4jH1 VAL 188 HA -0.24 0.16 0.43 -0.75 4.13 3.72 1a4jH1 VAL 188 HB -0.73 -0.02 -0.21 -0.04 2.12 1.12 1a4jH1 VAL 188 HG13 -0.43 -0.01 -0.24 -0.04 0.97 0.26 1a4jH1 VAL 188 HG23 -1.80 0.01 -0.45 -0.04 0.95 -1.33 1a4jH1 THR 189 H -0.13 0.15 0.07 -0.55 8.28 7.83 1a4jH1 THR 189 HA -0.13 0.47 1.02 -0.75 4.39 4.99 1a4jH1 THR 189 HB -0.06 -0.06 0.04 -0.04 4.32 4.20 1a4jH1 THR 189 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1a4jH1 VAL 190 H -0.16 0.39 0.20 -0.55 8.24 8.12 1a4jH1 VAL 190 HA -0.08 0.21 0.89 -0.75 4.13 4.40 1a4jH1 VAL 190 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1a4jH1 VAL 190 HG13 -0.52 0.02 -0.31 -0.04 0.97 0.12 1a4jH1 VAL 190 HG23 -0.28 0.01 -0.25 -0.04 0.95 0.40 1a4jH1 PRO 191 HA -0.01 0.26 0.86 -0.51 4.44 5.04 1a4jH1 PRO 191 HB2 0.01 -0.10 0.12 -0.04 2.28 2.28 1a4jH1 PRO 191 HB3 0.00 0.09 0.13 -0.04 2.02 2.20 1a4jH1 PRO 191 HG2 0.04 -0.07 0.16 -0.04 2.03 2.12 1a4jH1 PRO 191 HG3 0.02 0.10 0.11 -0.04 2.03 2.23 1a4jH1 PRO 191 HD2 0.08 0.08 0.19 -0.04 3.68 3.99 1a4jH1 PRO 191 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 1a4jH1 SER 192 H -0.00 0.99 0.42 -0.55 8.46 9.32 1a4jH1 SER 192 HA 0.01 0.05 0.34 -0.75 4.49 4.14 1a4jH1 SER 192 HB2 0.01 -0.16 0.12 -0.04 3.95 3.87 1a4jH1 SER 192 HB3 0.00 0.70 0.30 -0.04 3.93 4.90 1a4jH1 SER 193 H 0.01 0.06 -0.29 -0.55 8.46 7.69 1a4jH1 SER 193 HA 0.02 0.11 0.40 -0.75 4.49 4.26 1a4jH1 SER 193 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 1a4jH1 SER 193 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 1a4jH1 SER 194 H 0.05 0.39 -0.24 -0.55 8.46 8.12 1a4jH1 SER 194 HA 0.04 0.03 0.42 -0.75 4.49 4.23 1a4jH1 SER 194 HB2 0.10 -0.08 0.12 -0.04 3.95 4.06 1a4jH1 SER 194 HB3 0.07 -0.06 0.14 -0.04 3.93 4.04 1a4jH1 LEU 195 H 0.07 0.35 -0.45 -0.55 8.37 7.79 1a4jH1 LEU 195 HA 0.18 0.00 0.43 -0.75 4.35 4.20 1a4jH1 LEU 195 HB2 0.05 0.17 0.15 -0.04 1.64 1.96 1a4jH1 LEU 195 HB3 0.07 -0.05 0.00 -0.04 1.64 1.62 1a4jH1 LEU 195 HG 0.03 0.01 0.11 -0.04 1.64 1.76 1a4jH1 LEU 195 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1a4jH1 LEU 195 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 1a4jH1 GLY 196 H 0.08 0.17 0.10 -0.55 8.43 8.23 1a4jH1 GLY 196 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 1a4jH1 GLY 196 HA3 0.03 0.21 0.77 -0.51 4.01 4.51 1a4jH1 THR 197 H 0.02 0.35 -0.49 -0.55 8.28 7.61 1a4jH1 THR 197 HA -0.01 0.15 0.86 -0.75 4.39 4.64 1a4jH1 THR 197 HB -0.01 -0.04 -0.04 -0.04 4.32 4.19 1a4jH1 THR 197 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1a4jH1 GLN 198 H -0.03 0.80 0.27 -0.55 8.47 8.97 1a4jH1 GLN 198 HA -0.16 0.08 0.72 -0.75 4.36 4.24 1a4jH1 GLN 198 HB2 -0.08 -0.04 0.09 -0.04 2.15 2.08 1a4jH1 GLN 198 HB3 -0.13 0.02 0.11 -0.04 2.02 1.99 1a4jH1 GLN 198 HG2 -0.18 -0.04 -0.06 -0.04 2.40 2.07 1a4jH1 GLN 198 HG3 -1.10 0.05 -0.37 -0.04 2.39 0.93 1a4jH1 GLN 198 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.87 1a4jH1 GLN 198 HE22 -0.06 -0.03 -0.00 -0.04 7.69 7.56 1a4jH1 THR 199 H -0.19 0.17 0.15 -0.55 8.28 7.86 1a4jH1 THR 199 HA -0.11 0.07 0.55 -0.75 4.39 4.15 1a4jH1 THR 199 HB -0.03 0.04 0.01 -0.04 4.32 4.30 1a4jH1 THR 199 HG23 -0.07 0.04 0.08 -0.04 1.22 1.23 1a4jH1 TYR 200 H 0.13 0.15 0.16 -0.55 8.29 8.18 1a4jH1 TYR 200 HA 0.19 0.17 0.92 -0.75 4.56 5.08 1a4jH1 TYR 200 HB2 0.19 -0.11 0.10 -0.04 3.06 3.19 1a4jH1 TYR 200 HB3 0.34 0.04 -0.10 -0.04 2.98 3.23 1a4jH1 TYR 200 HD2 0.05 -0.06 -0.08 -0.04 7.15 7.02 1a4jH1 TYR 200 HE2 -0.02 -0.01 -0.15 -0.04 6.85 6.63 1a4jH1 ILE 201 H 0.31 0.19 0.14 -0.55 8.25 8.35 1a4jH1 ILE 201 HA 0.08 0.37 0.91 -0.75 4.18 4.79 1a4jH1 ILE 201 HB 0.05 -0.11 0.03 -0.04 1.89 1.82 1a4jH1 ILE 201 HG12 0.05 0.04 -0.22 -0.04 1.49 1.32 1a4jH1 ILE 201 HG13 0.06 -0.08 -0.44 -0.04 1.21 0.71 1a4jH1 ILE 201 HG23 -0.05 0.01 -0.35 -0.04 0.93 0.50 1a4jH1 ILE 201 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1a4jH1 CYS 202 H -0.29 0.56 0.23 -0.55 8.50 8.45 1a4jH1 CYS 202 HA -1.10 0.20 0.99 -0.75 4.58 3.92 1a4jH1 CYS 202 HB2 -1.32 0.08 -0.01 -0.04 2.97 1.68 1a4jH1 CYS 202 HB3 -2.10 -0.01 -0.06 -0.04 2.97 0.76 1a4jH1 ASN 203 H -0.40 0.85 0.29 -0.55 8.53 8.72 1a4jH1 ASN 203 HA -0.16 0.21 0.91 -0.75 4.76 4.97 1a4jH1 ASN 203 HB2 -0.11 -0.10 0.10 -0.04 2.88 2.72 1a4jH1 ASN 203 HB3 -0.09 0.09 -0.04 -0.04 2.79 2.70 1a4jH1 ASN 203 HD21 -0.04 -0.13 -0.16 -0.04 7.03 6.67 1a4jH1 ASN 203 HD22 -0.07 0.13 -0.19 -0.04 7.74 7.57 1a4jH1 VAL 204 H -0.14 0.75 0.31 -0.55 8.24 8.60 1a4jH1 VAL 204 HA -0.14 0.33 1.14 -0.75 4.13 4.71 1a4jH1 VAL 204 HB -0.13 -0.01 0.06 -0.04 2.12 1.99 1a4jH1 VAL 204 HG13 -0.14 -0.00 -0.21 -0.04 0.97 0.58 1a4jH1 VAL 204 HG23 -0.19 -0.01 -0.26 -0.04 0.95 0.46 1a4jH1 ASN 205 H -0.09 0.62 0.35 -0.55 8.53 8.86 1a4jH1 ASN 205 HA -0.05 0.30 1.10 -0.75 4.76 5.35 1a4jH1 ASN 205 HB2 -0.06 -0.02 -0.15 -0.04 2.88 2.61 1a4jH1 ASN 205 HB3 -0.06 -0.05 0.07 -0.04 2.79 2.72 1a4jH1 ASN 205 HD21 -0.05 -0.00 -0.15 -0.04 7.03 6.79 1a4jH1 ASN 205 HD22 -0.05 -0.04 -0.11 -0.04 7.74 7.50 1a4jH1 HIS 206 H 0.02 0.90 0.22 -0.55 8.41 9.01 1a4jH1 HIS 206 HA -0.13 0.25 0.98 -0.75 4.63 4.96 1a4jH1 HIS 206 HB2 -0.18 -0.00 -0.03 -0.04 3.26 3.01 1a4jH1 HIS 206 HB3 -0.07 -0.10 0.20 -0.04 3.20 3.18 1a4jH1 HIS 206 HD2 -0.24 0.08 -0.06 -0.04 6.97 6.71 1a4jH1 HIS 206 HE1 0.07 0.16 -0.29 -0.04 7.75 7.65 1a4jH1 LYS 207 H -0.21 0.25 0.04 -0.55 8.42 7.95 1a4jH1 LYS 207 HA -0.10 0.05 0.46 -0.75 4.32 3.98 1a4jH1 LYS 207 HB2 -0.09 -0.02 0.04 -0.04 1.87 1.76 1a4jH1 LYS 207 HB3 -0.15 0.08 0.10 -0.04 1.79 1.78 1a4jH1 LYS 207 HG2 -0.10 0.05 -0.21 -0.04 1.46 1.16 1a4jH1 LYS 207 HG3 -0.08 -0.03 -0.10 -0.04 1.46 1.21 1a4jH1 LYS 207 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.56 1a4jH1 LYS 207 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 1a4jH1 LYS 207 HE2 -0.05 0.03 -0.05 -0.04 2.99 2.88 1a4jH1 LYS 207 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1a4jH1 PRO 208 HA -0.12 0.06 0.38 -0.51 4.44 4.25 1a4jH1 PRO 208 HB2 -0.24 0.08 -0.04 -0.04 2.28 2.04 1a4jH1 PRO 208 HB3 -0.10 0.01 0.08 -0.04 2.02 1.97 1a4jH1 PRO 208 HG2 -0.33 0.22 -0.21 -0.04 2.03 1.67 1a4jH1 PRO 208 HG3 -0.20 0.01 -0.00 -0.04 2.03 1.80 1a4jH1 PRO 208 HD2 -1.17 0.09 -0.05 -0.04 3.68 2.51 1a4jH1 PRO 208 HD3 -0.33 0.03 0.12 -0.04 3.65 3.42 1a4jH1 SER 209 H -0.12 0.11 -0.57 -0.55 8.46 7.34 1a4jH1 SER 209 HA 0.07 0.21 0.78 -0.75 4.49 4.80 1a4jH1 SER 209 HB2 0.12 -0.02 0.02 -0.04 3.95 4.03 1a4jH1 SER 209 HB3 0.24 0.01 -0.24 -0.04 3.93 3.90 1a4jH1 ASN 210 H -0.04 0.35 -0.20 -0.55 8.53 8.10 1a4jH1 ASN 210 HA -0.03 -0.04 0.34 -0.75 4.76 4.28 1a4jH1 ASN 210 HB2 -0.00 0.01 -0.29 -0.04 2.88 2.55 1a4jH1 ASN 210 HB3 0.00 0.01 0.26 -0.04 2.79 3.02 1a4jH1 ASN 210 HD21 -0.02 -0.07 0.01 -0.04 7.03 6.90 1a4jH1 ASN 210 HD22 -0.03 0.16 0.09 -0.04 7.74 7.91 1a4jH1 THR 211 H 0.04 0.44 -0.04 -0.55 8.28 8.17 1a4jH1 THR 211 HA 0.01 0.18 0.78 -0.75 4.39 4.60 1a4jH1 THR 211 HB 0.05 -0.11 0.06 -0.04 4.32 4.28 1a4jH1 THR 211 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.11 1a4jH1 LYS 212 H -0.02 0.30 0.15 -0.55 8.42 8.30 1a4jH1 LYS 212 HA -0.04 0.26 0.93 -0.75 4.32 4.71 1a4jH1 LYS 212 HB2 -0.03 0.01 -0.22 -0.04 1.87 1.59 1a4jH1 LYS 212 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1a4jH1 LYS 212 HG2 -0.04 -0.06 -0.12 -0.04 1.46 1.20 1a4jH1 LYS 212 HG3 -0.05 0.11 0.02 -0.04 1.46 1.50 1a4jH1 LYS 212 HD2 -0.04 -0.04 -0.11 -0.04 1.69 1.47 1a4jH1 LYS 212 HD3 -0.04 0.01 -0.13 -0.04 1.68 1.49 1a4jH1 LYS 212 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.82 1a4jH1 LYS 212 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.85 1a4jH1 VAL 213 H -0.07 0.71 0.31 -0.55 8.24 8.63 1a4jH1 VAL 213 HA -0.05 0.16 0.95 -0.75 4.13 4.44 1a4jH1 VAL 213 HB -0.06 0.07 -0.02 -0.04 2.12 2.07 1a4jH1 VAL 213 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.68 1a4jH1 VAL 213 HG23 -0.09 -0.01 -0.27 -0.04 0.95 0.54 1a4jH1 ASP 214 H -0.05 0.26 0.19 -0.55 8.40 8.25 1a4jH1 ASP 214 HA -0.11 0.31 1.00 -0.75 4.63 5.08 1a4jH1 ASP 214 HB2 -0.04 0.01 0.11 -0.04 2.71 2.75 1a4jH1 ASP 214 HB3 -0.04 -0.03 -0.06 -0.04 2.70 2.52 1a4jH1 LYS 215 H -0.12 0.47 0.21 -0.55 8.42 8.42 1a4jH1 LYS 215 HA -0.03 0.19 1.03 -0.75 4.32 4.76 1a4jH1 LYS 215 HB2 -0.10 -0.02 -0.12 -0.04 1.87 1.59 1a4jH1 LYS 215 HB3 -0.05 -0.05 -0.08 -0.04 1.79 1.58 1a4jH1 LYS 215 HG2 -0.03 0.03 0.05 -0.04 1.46 1.48 1a4jH1 LYS 215 HG3 -0.06 0.07 -0.15 -0.04 1.46 1.29 1a4jH1 LYS 215 HD2 0.04 -0.10 -0.15 -0.04 1.69 1.44 1a4jH1 LYS 215 HD3 0.03 0.19 -0.17 -0.04 1.68 1.69 1a4jH1 LYS 215 HE2 0.06 -0.02 0.08 -0.04 2.99 3.07 1a4jH1 LYS 215 HE3 0.03 -0.04 0.10 -0.04 2.99 3.04 1a4jH1 LYS 216 H 0.02 0.18 0.14 -0.55 8.42 8.20 1a4jH1 LYS 216 HA 0.08 0.11 0.69 -0.75 4.32 4.44 1a4jH1 LYS 216 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 1a4jH1 LYS 216 HB3 0.06 0.06 0.03 -0.04 1.79 1.89 1a4jH1 LYS 216 HG2 0.05 -0.05 -0.07 -0.04 1.46 1.35 1a4jH1 LYS 216 HG3 0.04 0.02 -0.01 -0.04 1.46 1.46 1a4jH1 LYS 216 HD2 0.09 0.08 -0.06 -0.04 1.69 1.76 1a4jH1 LYS 216 HD3 0.11 -0.05 0.09 -0.04 1.68 1.79 1a4jH1 LYS 216 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 1a4jH1 LYS 216 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.89 1a4jH1 VAL 217 H 0.21 0.66 0.31 -0.55 8.24 8.87 1a4jH1 VAL 217 HA 0.13 0.21 0.74 -0.75 4.13 4.46 1a4jH1 VAL 217 HB 0.34 -0.01 0.05 -0.04 2.12 2.46 1a4jH1 VAL 217 HG13 0.18 -0.03 0.04 -0.04 0.97 1.12 1a4jH1 VAL 217 HG23 0.26 0.04 -0.19 -0.04 0.95 1.02