============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 7 1.000 6.629 -18.598 -8.704 -99.200 -91.000 PHE 9 1.000 11.090 -19.644 -4.512 -99.200 -91.000 PHE 18 1.000 26.513 -12.832 -12.225 -99.200 -91.000 TYR 33 0.840 7.034 -21.501 -14.462 -99.200 -91.000 HIS 42 0.900 27.432 -11.111 -5.552 -99.200 -91.000 TYR 51 0.840 28.851 -9.177 -17.455 -99.200 -91.000 HIS 64 0.900 14.295 -23.477 -32.209 -99.200 -91.000 PHE 66 1.000 15.853 -28.443 -30.888 -99.200 -91.000 PHE 67 1.000 18.080 -21.152 -28.770 -99.200 -91.000 TYR 71 0.840 7.926 -20.614 -19.466 -99.200 -91.000 PHE 72 1.000 7.768 -16.627 -13.695 -99.200 -91.000 PHE 74 1.000 9.012 -13.369 -8.898 -99.200 -91.000 TYR 81 0.840 12.804 -13.592 -6.387 -99.200 -91.000 PHE 82 1.000 16.547 -12.572 -14.956 -99.200 -91.000 TYR 86 0.840 13.228 -29.116 -13.371 -99.200 -91.000 TYR 95 0.840 22.585 -37.067 -19.593 -99.200 -91.000 PHE 102 1.000 26.596 -37.751 -26.199 -99.200 -91.000 PHE 109 1.000 17.800 -36.176 -31.729 -99.200 -91.000 TYR 110 0.840 21.166 -35.492 -27.775 -99.200 -91.000 TYR 120 0.840 14.795 -18.794 -32.821 -99.200 -91.000 HIS 122 0.900 24.881 -17.989 -35.336 -99.200 -91.000 HIS 128 0.900 25.440 -19.203 -25.773 -99.200 -91.000 HIS 143 0.900 13.576 -33.526 -28.337 -99.200 -91.000 PHE 149 1.000 20.606 -17.674 -24.784 -99.200 -91.000 PHE 162 1.000 38.784 -12.715 -24.235 -99.200 -91.000 TYR 168 0.840 33.967 -25.710 -25.056 -99.200 -91.000 TRP 186 1.040 36.931 -22.329 -32.463 -99.200 -91.000 TRP6 186 1.020 38.793 -22.674 -33.907 -99.200 -91.000 TYR 193 0.840 38.552 -33.439 -31.000 -99.200 -91.000 PHE 202 1.000 41.718 -26.077 -30.749 -99.200 -91.000 PHE 211 1.000 43.084 -17.735 -23.863 -99.200 -91.000 TYR 219 0.840 41.759 -29.984 -34.582 -99.200 -91.000 PHE 221 1.000 39.731 -34.362 -36.390 -99.200 -91.000 PHE 225 1.000 36.118 -37.084 -34.379 -99.200 -91.000 PHE 226 1.000 31.324 -41.964 -34.613 -99.200 -91.000 TYR 253 0.840 23.392 -21.783 -39.281 -99.200 -91.000 HIS 259 0.900 29.839 -32.646 -43.549 -99.200 -91.000 PHE 261 1.000 28.026 -36.539 -38.097 -99.200 -91.000 PHE 262 1.000 24.836 -32.148 -39.533 -99.200 -91.000 TRP 267 1.040 18.479 -31.029 -41.508 -99.200 -91.000 TRP6 267 1.020 19.979 -30.442 -39.776 -99.200 -91.000 HIS 271 0.900 9.587 -29.005 -31.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrcA1 LYS 76 HA -0.01 -0.04 0.20 -0.75 4.32 3.71 3hrcA1 LYS 76 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 3hrcA1 LYS 76 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 3hrcA1 LYS 77 H -0.09 0.16 0.07 -0.55 8.42 8.01 3hrcA1 LYS 77 HA -0.32 0.07 0.65 -0.75 4.32 3.97 3hrcA1 LYS 77 HB2 -0.44 -0.02 -0.09 -0.04 1.87 1.29 3hrcA1 LYS 77 HB3 -0.47 -0.05 0.03 -0.04 1.79 1.26 3hrcA1 LYS 77 HG2 -0.31 0.02 -0.07 -0.04 1.46 1.06 3hrcA1 LYS 77 HG3 -0.33 0.06 -0.01 -0.04 1.46 1.13 3hrcA1 LYS 77 HD2 -1.30 -0.03 -0.12 -0.04 1.69 0.19 3hrcA1 LYS 77 HD3 -0.54 -0.03 -0.06 -0.04 1.68 1.01 3hrcA1 LYS 77 HE2 -0.36 0.06 -0.08 -0.04 2.99 2.57 3hrcA1 LYS 77 HE3 -0.52 -0.02 -0.10 -0.04 2.99 2.30 3hrcA1 ARG 78 H -0.48 0.15 0.16 -0.55 8.46 7.73 3hrcA1 ARG 78 HA -0.70 0.23 0.64 -0.75 4.34 3.76 3hrcA1 ARG 78 HB2 -0.14 -0.12 0.06 -0.04 1.90 1.67 3hrcA1 ARG 78 HB3 -0.15 0.15 0.01 -0.04 1.80 1.77 3hrcA1 ARG 78 HG2 -0.17 0.20 -0.16 -0.04 1.67 1.50 3hrcA1 ARG 78 HG3 -0.22 -0.11 0.01 -0.04 1.67 1.31 3hrcA1 ARG 78 HD2 -0.09 0.07 -0.04 -0.04 3.22 3.13 3hrcA1 ARG 78 HD3 -0.10 -0.06 -0.07 -0.04 3.22 2.95 3hrcA1 PRO 79 HA 0.29 0.09 0.33 -0.51 4.44 4.64 3hrcA1 PRO 79 HB2 0.12 0.03 0.03 -0.04 2.28 2.42 3hrcA1 PRO 79 HB3 0.17 0.05 0.03 -0.04 2.02 2.22 3hrcA1 PRO 79 HG2 0.11 0.02 0.03 -0.04 2.03 2.14 3hrcA1 PRO 79 HG3 -0.22 0.04 -0.04 -0.04 2.03 1.77 3hrcA1 PRO 79 HD2 -0.01 0.11 0.17 -0.04 3.68 3.90 3hrcA1 PRO 79 HD3 -0.00 0.20 0.09 -0.04 3.65 3.91 3hrcA1 GLU 80 H 0.01 0.11 -0.17 -0.55 8.60 8.00 3hrcA1 GLU 80 HA 0.06 0.12 0.43 -0.75 4.29 4.14 3hrcA1 GLU 80 HB2 -0.05 -0.01 -0.06 -0.04 2.09 1.92 3hrcA1 GLU 80 HB3 -0.03 0.05 0.03 -0.04 1.99 2.01 3hrcA1 GLU 80 HG2 -0.00 0.04 0.02 -0.04 2.34 2.35 3hrcA1 GLU 80 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 3hrcA1 ASP 81 H -0.11 0.46 -0.59 -0.55 8.40 7.60 3hrcA1 ASP 81 HA -0.26 0.09 0.55 -0.75 4.63 4.25 3hrcA1 ASP 81 HB2 -0.54 0.23 0.13 -0.04 2.71 2.49 3hrcA1 ASP 81 HB3 -0.72 -0.10 0.15 -0.04 2.70 1.99 3hrcA1 PHE 82 H 0.05 0.48 -0.31 -0.55 8.34 8.01 3hrcA1 PHE 82 HA -0.15 0.16 1.04 -0.75 4.62 4.92 3hrcA1 PHE 82 HB2 -0.57 0.06 -0.09 -0.04 3.15 2.51 3hrcA1 PHE 82 HB3 -0.56 -0.03 -0.25 -0.04 3.06 2.17 3hrcA1 PHE 82 HD2 -0.08 0.06 -0.36 -0.04 7.28 6.85 3hrcA1 PHE 82 HE2 -0.18 -0.01 -0.21 -0.04 7.38 6.94 3hrcA1 PHE 82 HZ -0.75 0.01 -0.17 -0.04 7.32 6.37 3hrcA1 LYS 83 H -0.02 0.71 0.32 -0.55 8.42 8.87 3hrcA1 LYS 83 HA 0.06 0.16 0.90 -0.75 4.32 4.69 3hrcA1 LYS 83 HB2 0.00 0.01 0.08 -0.04 1.87 1.93 3hrcA1 LYS 83 HB3 0.00 -0.06 0.18 -0.04 1.79 1.87 3hrcA1 LYS 83 HG2 0.05 0.12 -0.21 -0.04 1.46 1.38 3hrcA1 LYS 83 HG3 0.05 0.00 0.04 -0.04 1.46 1.52 3hrcA1 LYS 83 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3hrcA1 LYS 83 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 3hrcA1 LYS 83 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3hrcA1 LYS 83 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 3hrcA1 PHE 84 H 0.28 0.17 0.07 -0.55 8.34 8.30 3hrcA1 PHE 84 HA 0.08 0.08 0.62 -0.75 4.62 4.64 3hrcA1 PHE 84 HB2 0.07 -0.02 0.09 -0.04 3.15 3.25 3hrcA1 PHE 84 HB3 0.06 0.08 -0.02 -0.04 3.06 3.13 3hrcA1 PHE 84 HD2 0.09 0.04 -0.11 -0.04 7.28 7.26 3hrcA1 PHE 84 HE2 0.11 0.05 -0.09 -0.04 7.38 7.41 3hrcA1 PHE 84 HZ 0.10 -0.05 -0.13 -0.04 7.32 7.20 3hrcA1 GLY 85 H 0.12 0.93 0.32 -0.55 8.43 9.25 3hrcA1 GLY 85 HA2 0.07 0.16 0.83 -0.51 4.01 4.56 3hrcA1 GLY 85 HA3 0.04 -0.07 0.39 -0.51 4.01 3.87 3hrcA1 LYS 86 H 0.03 0.09 0.15 -0.55 8.42 8.13 3hrcA1 LYS 86 HA 0.04 0.06 0.40 -0.75 4.32 4.07 3hrcA1 LYS 86 HB2 0.03 0.13 0.06 -0.04 1.87 2.05 3hrcA1 LYS 86 HB3 0.03 0.00 0.11 -0.04 1.79 1.89 3hrcA1 LYS 86 HG2 0.02 -0.02 0.09 -0.04 1.46 1.51 3hrcA1 LYS 86 HG3 0.02 -0.11 0.02 -0.04 1.46 1.34 3hrcA1 LYS 86 HD2 0.05 0.14 -0.10 -0.04 1.69 1.75 3hrcA1 LYS 86 HD3 0.04 0.00 0.00 -0.04 1.68 1.69 3hrcA1 LYS 86 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.97 3hrcA1 LYS 86 HE3 0.10 -0.03 -0.04 -0.04 2.99 2.97 3hrcA1 ILE 87 H 0.03 0.11 0.20 -0.55 8.25 8.04 3hrcA1 ILE 87 HA 0.04 0.06 0.79 -0.75 4.18 4.31 3hrcA1 ILE 87 HB 0.01 -0.01 0.14 -0.04 1.89 1.99 3hrcA1 ILE 87 HG12 0.01 0.01 0.01 -0.04 1.49 1.48 3hrcA1 ILE 87 HG13 0.02 0.00 0.08 -0.04 1.21 1.27 3hrcA1 ILE 87 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 3hrcA1 ILE 87 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 3hrcA1 LEU 88 H 0.04 0.66 0.48 -0.55 8.37 9.01 3hrcA1 LEU 88 HA 0.07 0.12 0.69 -0.75 4.35 4.47 3hrcA1 LEU 88 HB2 0.08 -0.03 -0.06 -0.04 1.64 1.59 3hrcA1 LEU 88 HB3 0.12 -0.01 -0.02 -0.04 1.64 1.68 3hrcA1 LEU 88 HG 0.04 -0.03 -0.07 -0.04 1.64 1.54 3hrcA1 LEU 88 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 3hrcA1 LEU 88 HD23 0.13 0.02 -0.08 -0.04 0.89 0.93 3hrcA1 GLY 89 H 0.02 0.39 0.31 -0.55 8.43 8.61 3hrcA1 GLY 89 HA2 0.01 0.11 0.22 -0.51 4.01 3.83 3hrcA1 GLY 89 HA3 0.01 0.08 0.49 -0.51 4.01 4.08 3hrcA1 GLU 90 H -0.02 0.30 0.20 -0.55 8.60 8.53 3hrcA1 GLU 90 HA -0.05 0.11 1.10 -0.75 4.29 4.69 3hrcA1 GLU 90 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.08 3hrcA1 GLU 90 HB3 -0.05 0.17 0.09 -0.04 1.99 2.16 3hrcA1 GLU 90 HG2 -0.05 0.02 0.07 -0.04 2.34 2.34 3hrcA1 GLU 90 HG3 -0.02 -0.08 -0.40 -0.04 2.34 1.79 3hrcA1 GLY 91 H -0.11 0.78 0.29 -0.55 8.43 8.84 3hrcA1 GLY 91 HA2 -0.10 0.21 0.83 -0.51 4.01 4.44 3hrcA1 GLY 91 HA3 -0.21 -0.07 0.35 -0.51 4.01 3.57 3hrcA1 SER 92 H -0.14 0.14 0.14 -0.55 8.46 8.06 3hrcA1 SER 92 HA 0.01 0.14 0.46 -0.75 4.49 4.34 3hrcA1 SER 92 HB2 0.17 0.06 0.05 -0.04 3.95 4.19 3hrcA1 SER 92 HB3 0.05 0.04 0.12 -0.04 3.93 4.09 3hrcA1 PHE 93 H -0.45 -0.00 -0.15 -0.55 8.34 7.19 3hrcA1 PHE 93 HA -0.08 0.27 0.85 -0.75 4.62 4.92 3hrcA1 PHE 93 HB2 0.22 -0.07 0.13 -0.04 3.15 3.39 3hrcA1 PHE 93 HB3 0.28 0.11 -0.12 -0.04 3.06 3.29 3hrcA1 PHE 93 HD2 0.02 -0.02 -0.08 -0.04 7.28 7.17 3hrcA1 PHE 93 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 3hrcA1 PHE 93 HZ -0.03 0.03 -0.06 -0.04 7.32 7.22 3hrcA1 SER 94 H -0.17 0.34 -0.20 -0.55 8.46 7.88 3hrcA1 SER 94 HA -0.12 0.25 0.75 -0.75 4.49 4.62 3hrcA1 SER 94 HB2 -0.16 0.03 -0.06 -0.04 3.95 3.73 3hrcA1 SER 94 HB3 -0.20 0.10 -0.24 -0.04 3.93 3.54 3hrcA1 THR 95 H -0.12 0.54 0.36 -0.55 8.28 8.51 3hrcA1 THR 95 HA -0.06 0.17 1.02 -0.75 4.39 4.76 3hrcA1 THR 95 HB -0.09 -0.03 0.13 -0.04 4.32 4.29 3hrcA1 THR 95 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 3hrcA1 VAL 96 H -0.02 0.76 0.33 -0.55 8.24 8.77 3hrcA1 VAL 96 HA 0.02 0.34 1.04 -0.75 4.13 4.77 3hrcA1 VAL 96 HB 0.03 -0.08 0.07 -0.04 2.12 2.11 3hrcA1 VAL 96 HG13 0.08 0.01 -0.28 -0.04 0.97 0.74 3hrcA1 VAL 96 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 3hrcA1 VAL 97 H 0.08 0.75 0.32 -0.55 8.24 8.84 3hrcA1 VAL 97 HA 0.07 0.09 1.04 -0.75 4.13 4.57 3hrcA1 VAL 97 HB 0.26 -0.02 0.01 -0.04 2.12 2.33 3hrcA1 VAL 97 HG13 0.21 0.04 -0.22 -0.04 0.97 0.96 3hrcA1 VAL 97 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 3hrcA1 LEU 98 H 0.03 0.65 0.21 -0.55 8.37 8.71 3hrcA1 LEU 98 HA -0.11 0.17 0.83 -0.75 4.35 4.48 3hrcA1 LEU 98 HB2 -0.21 0.01 0.10 -0.04 1.64 1.50 3hrcA1 LEU 98 HB3 -0.07 -0.08 0.16 -0.04 1.64 1.62 3hrcA1 LEU 98 HG -0.18 0.01 -0.18 -0.04 1.64 1.25 3hrcA1 LEU 98 HD13 -0.94 0.04 -0.03 -0.04 0.93 -0.05 3hrcA1 LEU 98 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.64 3hrcA1 ALA 99 H -0.03 0.64 0.42 -0.55 8.40 8.88 3hrcA1 ALA 99 HA -0.07 0.26 0.98 -0.75 4.34 4.75 3hrcA1 ALA 99 HB3 -0.27 -0.01 -0.19 -0.04 1.41 0.89 3hrcA1 ARG 100 H -0.00 0.68 0.28 -0.55 8.46 8.87 3hrcA1 ARG 100 HA 0.07 0.34 0.93 -0.75 4.34 4.93 3hrcA1 ARG 100 HB2 0.00 0.01 0.06 -0.04 1.90 1.92 3hrcA1 ARG 100 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 3hrcA1 ARG 100 HG2 -0.00 0.08 -0.22 -0.04 1.67 1.49 3hrcA1 ARG 100 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.50 3hrcA1 ARG 100 HD2 -0.01 0.02 -0.26 -0.04 3.22 2.93 3hrcA1 ARG 100 HD3 -0.01 0.16 -0.06 -0.04 3.22 3.28 3hrcA1 GLU 101 H 0.19 0.70 0.18 -0.55 8.60 9.13 3hrcA1 GLU 101 HA -0.49 0.18 0.69 -0.75 4.29 3.91 3hrcA1 GLU 101 HB2 0.27 0.06 0.04 -0.04 2.09 2.42 3hrcA1 GLU 101 HB3 0.07 -0.15 0.17 -0.04 1.99 2.04 3hrcA1 GLU 101 HG2 -0.25 -0.27 -0.13 -0.04 2.34 1.65 3hrcA1 GLU 101 HG3 -0.76 0.13 0.03 -0.04 2.34 1.70 3hrcA1 LEU 102 H -0.30 0.72 0.40 -0.55 8.37 8.63 3hrcA1 LEU 102 HA -0.08 0.06 0.25 -0.75 4.35 3.82 3hrcA1 LEU 102 HB2 -0.16 0.01 0.10 -0.04 1.64 1.55 3hrcA1 LEU 102 HB3 -0.09 -0.00 0.00 -0.04 1.64 1.51 3hrcA1 LEU 102 HG -0.15 0.07 -0.22 -0.04 1.64 1.30 3hrcA1 LEU 102 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.77 3hrcA1 LEU 102 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 3hrcA1 ALA 103 H -0.20 0.11 -0.08 -0.55 8.40 7.69 3hrcA1 ALA 103 HA -0.08 0.13 0.39 -0.75 4.34 4.03 3hrcA1 ALA 103 HB3 -0.13 0.00 0.06 -0.04 1.41 1.31 3hrcA1 THR 104 H -0.08 0.07 -0.31 -0.55 8.28 7.42 3hrcA1 THR 104 HA -0.03 0.28 0.97 -0.75 4.39 4.86 3hrcA1 THR 104 HB 0.00 0.04 0.06 -0.04 4.32 4.39 3hrcA1 THR 104 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 3hrcA1 SER 105 H -0.04 0.42 0.04 -0.55 8.46 8.34 3hrcA1 SER 105 HA -0.02 0.06 0.28 -0.75 4.49 4.05 3hrcA1 SER 105 HB2 -0.02 0.25 0.12 -0.04 3.95 4.26 3hrcA1 SER 105 HB3 -0.01 -0.07 0.19 -0.04 3.93 3.99 3hrcA1 ARG 106 H 0.00 -0.05 -0.35 -0.55 8.46 7.50 3hrcA1 ARG 106 HA -0.09 0.12 0.60 -0.75 4.34 4.22 3hrcA1 ARG 106 HB2 0.05 -0.10 0.03 -0.04 1.90 1.84 3hrcA1 ARG 106 HB3 -0.42 0.08 -0.05 -0.04 1.80 1.37 3hrcA1 ARG 106 HG2 -0.10 0.02 0.01 -0.04 1.67 1.57 3hrcA1 ARG 106 HG3 -0.03 0.09 -0.10 -0.04 1.67 1.59 3hrcA1 ARG 106 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.16 3hrcA1 ARG 106 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.13 3hrcA1 GLU 107 H -0.17 0.15 0.22 -0.55 8.60 8.25 3hrcA1 GLU 107 HA -0.05 0.31 0.98 -0.75 4.29 4.77 3hrcA1 GLU 107 HB2 -0.02 -0.04 0.19 -0.04 2.09 2.19 3hrcA1 GLU 107 HB3 -0.09 -0.03 -0.02 -0.04 1.99 1.81 3hrcA1 GLU 107 HG2 -0.07 0.02 -0.04 -0.04 2.34 2.22 3hrcA1 GLU 107 HG3 -0.02 0.06 -0.03 -0.04 2.34 2.30 3hrcA1 TYR 108 H 0.08 0.70 0.39 -0.55 8.29 8.91 3hrcA1 TYR 108 HA 0.08 0.16 0.85 -0.75 4.56 4.89 3hrcA1 TYR 108 HB2 0.11 -0.05 -0.08 -0.04 3.06 3.00 3hrcA1 TYR 108 HB3 0.04 0.03 -0.10 -0.04 2.98 2.92 3hrcA1 TYR 108 HD2 0.16 0.06 -0.25 -0.04 7.15 7.08 3hrcA1 TYR 108 HE2 -0.57 -0.02 -0.15 -0.04 6.85 6.07 3hrcA1 ALA 109 H 0.24 0.57 0.03 -0.55 8.40 8.69 3hrcA1 ALA 109 HA 0.06 0.14 0.78 -0.75 4.34 4.57 3hrcA1 ALA 109 HB3 0.21 -0.01 -0.04 -0.04 1.41 1.52 3hrcA1 ILE 110 H 0.10 0.87 0.26 -0.55 8.25 8.93 3hrcA1 ILE 110 HA 0.07 0.33 1.16 -0.75 4.18 4.98 3hrcA1 ILE 110 HB 0.26 0.01 0.06 -0.04 1.89 2.17 3hrcA1 ILE 110 HG12 0.01 -0.00 -0.25 -0.04 1.49 1.20 3hrcA1 ILE 110 HG13 0.02 0.05 -0.25 -0.04 1.21 0.99 3hrcA1 ILE 110 HG23 0.21 -0.01 -0.31 -0.04 0.93 0.77 3hrcA1 ILE 110 HD13 -0.53 -0.01 -0.22 -0.04 0.88 0.08 3hrcA1 LYS 111 H 0.07 0.68 0.36 -0.55 8.42 8.98 3hrcA1 LYS 111 HA -0.02 0.21 0.94 -0.75 4.32 4.69 3hrcA1 LYS 111 HB2 0.06 0.00 0.00 -0.04 1.87 1.90 3hrcA1 LYS 111 HB3 0.07 -0.01 0.15 -0.04 1.79 1.96 3hrcA1 LYS 111 HG2 -0.16 0.03 -0.32 -0.04 1.46 0.97 3hrcA1 LYS 111 HG3 -0.06 -0.04 -0.15 -0.04 1.46 1.17 3hrcA1 LYS 111 HD2 0.06 0.02 -0.11 -0.04 1.69 1.63 3hrcA1 LYS 111 HD3 -0.09 -0.02 -0.16 -0.04 1.68 1.37 3hrcA1 LYS 111 HE2 0.02 0.01 -0.13 -0.04 2.99 2.84 3hrcA1 LYS 111 HE3 0.13 0.02 -0.08 -0.04 2.99 3.02 3hrcA1 ILE 112 H -0.13 0.60 0.39 -0.55 8.25 8.57 3hrcA1 ILE 112 HA -0.41 0.35 1.03 -0.75 4.18 4.40 3hrcA1 ILE 112 HB -0.19 -0.03 0.17 -0.04 1.89 1.80 3hrcA1 ILE 112 HG12 -0.10 0.00 -0.26 -0.04 1.49 1.09 3hrcA1 ILE 112 HG13 -0.03 0.09 -0.31 -0.04 1.21 0.92 3hrcA1 ILE 112 HG23 -0.52 -0.02 -0.16 -0.04 0.93 0.19 3hrcA1 ILE 112 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.65 3hrcA1 LEU 113 H -0.37 0.70 0.38 -0.55 8.37 8.53 3hrcA1 LEU 113 HA -0.11 0.22 1.06 -0.75 4.35 4.77 3hrcA1 LEU 113 HB2 -0.18 -0.07 0.07 -0.04 1.64 1.42 3hrcA1 LEU 113 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 3hrcA1 LEU 113 HG -0.20 -0.03 -0.35 -0.04 1.64 1.02 3hrcA1 LEU 113 HD13 -0.69 0.04 -0.16 -0.04 0.93 0.08 3hrcA1 LEU 113 HD23 0.07 0.02 -0.09 -0.04 0.89 0.84 3hrcA1 GLU 114 H -0.04 0.24 0.17 -0.55 8.60 8.43 3hrcA1 GLU 114 HA -0.07 0.00 0.74 -0.75 4.29 4.21 3hrcA1 GLU 114 HB2 0.04 0.00 0.18 -0.04 2.09 2.28 3hrcA1 GLU 114 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 3hrcA1 GLU 114 HG2 -0.10 0.02 0.04 -0.04 2.34 2.26 3hrcA1 GLU 114 HG3 -0.09 0.05 0.02 -0.04 2.34 2.28 3hrcA1 LYS 115 H -0.02 0.91 0.44 -0.55 8.42 9.19 3hrcA1 LYS 115 HA -0.00 0.04 0.32 -0.75 4.32 3.93 3hrcA1 LYS 115 HB2 0.01 0.09 0.04 -0.04 1.87 1.97 3hrcA1 LYS 115 HB3 0.01 0.03 -0.03 -0.04 1.79 1.76 3hrcA1 LYS 115 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.22 3hrcA1 LYS 115 HG3 -0.01 -0.05 -0.44 -0.04 1.46 0.92 3hrcA1 LYS 115 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.56 3hrcA1 LYS 115 HD3 0.03 0.00 -0.17 -0.04 1.68 1.50 3hrcA1 LYS 115 HE2 0.04 -0.09 -0.41 -0.04 2.99 2.50 3hrcA1 LYS 115 HE3 0.03 0.08 -0.16 -0.04 2.99 2.90 3hrcA1 ARG 116 H 0.02 0.15 0.01 -0.55 8.46 8.08 3hrcA1 ARG 116 HA 0.01 0.13 0.51 -0.75 4.34 4.24 3hrcA1 HIS 117 H 0.11 0.03 -0.26 -0.55 8.41 7.75 3hrcA1 HIS 117 HA -0.01 0.12 0.46 -0.75 4.63 4.45 3hrcA1 HIS 117 HB2 -0.00 -0.02 0.09 -0.04 3.26 3.29 3hrcA1 HIS 117 HB3 0.01 0.04 0.13 -0.04 3.20 3.33 3hrcA1 HIS 117 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 3hrcA1 HIS 117 HE1 0.14 0.05 -0.04 -0.04 7.75 7.86 3hrcA1 ILE 118 H 0.06 0.50 -0.04 -0.55 8.25 8.22 3hrcA1 ILE 118 HA -0.15 0.09 0.53 -0.75 4.18 3.90 3hrcA1 ILE 118 HB -0.07 -0.11 -0.12 -0.04 1.89 1.55 3hrcA1 ILE 118 HG12 0.02 0.14 0.09 -0.04 1.49 1.69 3hrcA1 ILE 118 HG13 -0.01 0.05 -0.08 -0.04 1.21 1.13 3hrcA1 ILE 118 HG23 0.11 0.01 -0.01 -0.04 0.93 1.00 3hrcA1 ILE 118 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3hrcA1 ILE 119 H -0.03 0.48 -0.14 -0.55 8.25 8.02 3hrcA1 ILE 119 HA -0.04 0.00 0.56 -0.75 4.18 3.94 3hrcA1 ILE 119 HB -0.02 0.06 0.21 -0.04 1.89 2.10 3hrcA1 ILE 119 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.45 3hrcA1 ILE 119 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 3hrcA1 ILE 119 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 3hrcA1 ILE 119 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 3hrcA1 LYS 120 H -0.07 0.51 -0.06 -0.55 8.42 8.25 3hrcA1 LYS 120 HA -0.05 0.06 0.43 -0.75 4.32 4.01 3hrcA1 GLU 121 H -0.22 0.43 -0.18 -0.55 8.60 8.09 3hrcA1 GLU 121 HA -0.13 0.17 0.68 -0.75 4.29 4.26 3hrcA1 GLU 121 HB2 -0.37 -0.02 0.10 -0.04 2.09 1.76 3hrcA1 GLU 121 HB3 -0.19 -0.03 0.16 -0.04 1.99 1.90 3hrcA1 GLU 121 HG2 -0.59 0.08 0.09 -0.04 2.34 1.88 3hrcA1 GLU 121 HG3 -0.57 -0.05 0.03 -0.04 2.34 1.71 3hrcA1 ASN 122 H -0.10 0.28 -0.65 -0.55 8.53 7.52 3hrcA1 ASN 122 HA -0.06 0.04 0.34 -0.75 4.76 4.32 3hrcA1 ASN 122 HB2 -0.03 0.13 -0.13 -0.04 2.88 2.81 3hrcA1 ASN 122 HB3 -0.02 -0.05 0.24 -0.04 2.79 2.91 3hrcA1 ASN 122 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.99 3hrcA1 ASN 122 HD22 -0.04 -0.07 0.09 -0.04 7.74 7.68 3hrcA1 LYS 123 H -0.15 0.63 0.04 -0.55 8.42 8.39 3hrcA1 LYS 123 HA 0.09 0.21 0.66 -0.75 4.32 4.53 3hrcA1 LYS 123 HB2 -0.43 -0.06 0.08 -0.04 1.87 1.42 3hrcA1 LYS 123 HB3 -1.01 -0.10 0.08 -0.04 1.79 0.71 3hrcA1 LYS 123 HG2 -0.40 0.11 -0.20 -0.04 1.46 0.93 3hrcA1 LYS 123 HG3 -1.22 -0.08 -0.05 -0.04 1.46 0.07 3hrcA1 LYS 123 HD2 -0.90 -0.11 -0.01 -0.04 1.69 0.62 3hrcA1 LYS 123 HD3 -0.18 0.14 -0.18 -0.04 1.68 1.42 3hrcA1 LYS 123 HE2 -0.17 0.17 -0.02 -0.04 2.99 2.93 3hrcA1 LYS 123 HE3 -0.14 -0.12 -0.04 -0.04 2.99 2.65 3hrcA1 VAL 124 H -0.06 0.24 -0.15 -0.55 8.24 7.72 3hrcA1 VAL 124 HA 0.00 -0.04 0.25 -0.75 4.13 3.59 3hrcA1 VAL 124 HB -0.04 0.10 0.04 -0.04 2.12 2.18 3hrcA1 VAL 124 HG13 0.00 0.00 -0.13 -0.04 0.97 0.81 3hrcA1 VAL 124 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 3hrcA1 PRO 125 HA -0.10 0.05 0.45 -0.51 4.44 4.33 3hrcA1 PRO 125 HB2 -0.63 0.08 0.01 -0.04 2.28 1.69 3hrcA1 PRO 125 HB3 -0.25 0.06 0.06 -0.04 2.02 1.85 3hrcA1 PRO 125 HG2 -0.19 0.14 0.03 -0.04 2.03 1.97 3hrcA1 PRO 125 HG3 -0.12 0.02 0.03 -0.04 2.03 1.91 3hrcA1 PRO 125 HD2 -0.12 0.25 -0.30 -0.04 3.68 3.47 3hrcA1 PRO 125 HD3 -0.08 0.04 -0.01 -0.04 3.65 3.55 3hrcA1 TYR 126 H -0.12 0.30 -0.28 -0.55 8.29 7.64 3hrcA1 TYR 126 HA 0.07 0.25 0.53 -0.75 4.56 4.66 3hrcA1 TYR 126 HB2 0.04 0.07 0.13 -0.04 3.06 3.26 3hrcA1 TYR 126 HB3 0.19 -0.11 0.04 -0.04 2.98 3.05 3hrcA1 TYR 126 HD2 -0.05 0.08 0.06 -0.04 7.15 7.20 3hrcA1 TYR 126 HE2 -0.01 0.09 0.01 -0.04 6.85 6.90 3hrcA1 VAL 127 H 0.17 0.43 -0.03 -0.55 8.24 8.26 3hrcA1 VAL 127 HA 0.31 -0.02 0.46 -0.75 4.13 4.12 3hrcA1 VAL 127 HB 0.11 0.09 0.11 -0.04 2.12 2.39 3hrcA1 VAL 127 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 3hrcA1 VAL 127 HG23 0.18 0.02 -0.06 -0.04 0.95 1.04 3hrcA1 THR 128 H 0.09 0.69 -0.02 -0.55 8.28 8.49 3hrcA1 THR 128 HA 0.10 -0.01 0.42 -0.75 4.39 4.15 3hrcA1 THR 128 HB 0.01 0.11 0.12 -0.04 4.32 4.52 3hrcA1 THR 128 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 3hrcA1 ARG 129 H 0.05 0.59 -0.13 -0.55 8.46 8.41 3hrcA1 ARG 129 HA 0.03 -0.01 0.48 -0.75 4.34 4.08 3hrcA1 ARG 129 HB2 0.01 0.02 0.17 -0.04 1.90 2.06 3hrcA1 ARG 129 HB3 0.10 0.08 0.26 -0.04 1.80 2.21 3hrcA1 ARG 129 HG2 0.08 0.17 -0.08 -0.04 1.67 1.80 3hrcA1 ARG 129 HG3 0.08 -0.04 -0.19 -0.04 1.67 1.48 3hrcA1 ARG 129 HD2 0.03 0.23 -0.02 -0.04 3.22 3.43 3hrcA1 ARG 129 HD3 0.02 -0.15 0.02 -0.04 3.22 3.06 3hrcA1 GLU 130 H 0.17 0.61 -0.14 -0.55 8.60 8.70 3hrcA1 GLU 130 HA 0.17 0.01 0.10 -0.75 4.29 3.81 3hrcA1 GLU 130 HB2 0.24 -0.06 0.04 -0.04 2.09 2.28 3hrcA1 GLU 130 HB3 0.34 0.15 0.11 -0.04 1.99 2.55 3hrcA1 GLU 130 HG2 0.20 0.08 -0.23 -0.04 2.34 2.35 3hrcA1 GLU 130 HG3 0.23 -0.14 -0.02 -0.04 2.34 2.36 3hrcA1 ARG 131 H 0.06 0.47 -0.22 -0.55 8.46 8.22 3hrcA1 ARG 131 HA -0.36 -0.02 0.38 -0.75 4.34 3.58 3hrcA1 ARG 131 HB2 -0.21 -0.02 0.06 -0.04 1.90 1.70 3hrcA1 ARG 131 HB3 -0.03 0.09 0.10 -0.04 1.80 1.92 3hrcA1 ARG 131 HG2 -0.16 0.03 -0.15 -0.04 1.67 1.35 3hrcA1 ARG 131 HG3 -0.44 -0.05 -0.03 -0.04 1.67 1.11 3hrcA1 ARG 131 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.09 3hrcA1 ARG 131 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 3hrcA1 ASP 132 H -0.02 0.64 -0.06 -0.55 8.40 8.42 3hrcA1 ASP 132 HA -0.05 0.02 0.43 -0.75 4.63 4.27 3hrcA1 ASP 132 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 3hrcA1 ASP 132 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 3hrcA1 VAL 133 H -0.02 0.71 -0.06 -0.55 8.24 8.31 3hrcA1 VAL 133 HA -0.10 0.05 0.41 -0.75 4.13 3.75 3hrcA1 VAL 133 HB 0.03 0.03 0.08 -0.04 2.12 2.22 3hrcA1 VAL 133 HG13 -0.16 -0.02 -0.18 -0.04 0.97 0.56 3hrcA1 VAL 133 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 3hrcA1 MET 134 H -0.12 0.56 -0.14 -0.55 8.47 8.22 3hrcA1 MET 134 HA -0.37 0.00 0.29 -0.75 4.52 3.69 3hrcA1 MET 134 HB2 -0.16 0.12 0.12 -0.04 2.15 2.19 3hrcA1 MET 134 HB3 -0.14 -0.10 0.01 -0.04 2.03 1.76 3hrcA1 MET 134 HG2 -0.16 -0.02 -0.01 -0.04 2.63 2.41 3hrcA1 MET 134 HG3 0.04 0.12 0.09 -0.04 2.56 2.76 3hrcA1 MET 134 HE3 0.13 -0.00 -0.21 -0.04 2.10 1.97 3hrcA1 SER 135 H -0.14 0.50 -0.27 -0.55 8.46 8.01 3hrcA1 SER 135 HA -0.11 0.03 0.49 -0.75 4.49 4.15 3hrcA1 SER 135 HB2 -0.08 0.11 0.08 -0.04 3.95 4.01 3hrcA1 SER 135 HB3 -0.07 -0.07 0.05 -0.04 3.93 3.80 3hrcA1 ARG 136 H -0.13 0.39 -0.38 -0.55 8.46 7.79 3hrcA1 ARG 136 HA -0.08 0.03 0.51 -0.75 4.34 4.05 3hrcA1 ARG 136 HB2 -0.14 0.24 0.12 -0.04 1.90 2.08 3hrcA1 ARG 136 HB3 -0.11 -0.08 0.06 -0.04 1.80 1.62 3hrcA1 ARG 136 HG2 -0.07 -0.07 0.03 -0.04 1.67 1.52 3hrcA1 ARG 136 HG3 -0.08 0.10 0.04 -0.04 1.67 1.68 3hrcA1 ARG 136 HD2 -0.08 -0.00 -0.03 -0.04 3.22 3.07 3hrcA1 ARG 136 HD3 -0.09 0.00 0.00 -0.04 3.22 3.09 3hrcA1 LEU 137 H -0.17 0.37 -0.33 -0.55 8.37 7.70 3hrcA1 LEU 137 HA -0.01 0.08 0.57 -0.75 4.35 4.24 3hrcA1 LEU 137 HB2 -0.26 0.09 0.09 -0.04 1.64 1.52 3hrcA1 LEU 137 HB3 -0.32 -0.12 -0.04 -0.04 1.64 1.12 3hrcA1 LEU 137 HG -0.42 0.24 -0.07 -0.04 1.64 1.35 3hrcA1 LEU 137 HD13 -1.06 -0.04 -0.11 -0.04 0.93 -0.32 3hrcA1 LEU 137 HD23 -0.38 -0.01 -0.18 -0.04 0.89 0.28 3hrcA1 ASP 138 H 0.06 0.14 -0.05 -0.55 8.40 8.00 3hrcA1 ASP 138 HA -0.09 0.10 0.63 -0.75 4.63 4.51 3hrcA1 ASP 138 HB2 -0.04 0.17 -0.26 -0.04 2.71 2.54 3hrcA1 ASP 138 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 3hrcA1 HIS 139 H -0.10 0.35 0.05 -0.55 8.41 8.16 3hrcA1 HIS 139 HA -0.42 0.21 0.73 -0.75 4.63 4.40 3hrcA1 HIS 139 HB2 -1.84 0.09 -0.15 -0.04 3.26 1.32 3hrcA1 HIS 139 HB3 -0.23 -0.05 -0.02 -0.04 3.20 2.86 3hrcA1 HIS 139 HD2 -0.44 0.06 0.06 -0.04 6.97 6.61 3hrcA1 HIS 139 HE1 -0.48 -0.00 -0.07 -0.04 7.75 7.16 3hrcA1 PRO 140 HA -0.18 0.12 0.37 -0.51 4.44 4.23 3hrcA1 PRO 140 HB2 -0.60 0.04 0.03 -0.04 2.28 1.71 3hrcA1 PRO 140 HB3 -0.60 0.04 0.11 -0.04 2.02 1.52 3hrcA1 PRO 140 HG2 -1.39 0.01 0.06 -0.04 2.03 0.67 3hrcA1 PRO 140 HG3 -1.63 0.04 0.07 -0.04 2.03 0.47 3hrcA1 PRO 140 HD2 -1.73 0.12 0.23 -0.04 3.68 2.26 3hrcA1 PRO 140 HD3 -0.74 0.17 0.13 -0.04 3.65 3.17 3hrcA1 PHE 141 H 0.52 0.05 -0.45 -0.55 8.34 7.90 3hrcA1 PHE 141 HA 0.00 0.47 0.87 -0.75 4.62 5.21 3hrcA1 PHE 141 HB2 -0.08 -0.02 0.02 -0.04 3.15 3.03 3hrcA1 PHE 141 HB3 -0.21 -0.07 0.11 -0.04 3.06 2.85 3hrcA1 PHE 141 HD2 0.08 0.18 -0.06 -0.04 7.28 7.43 3hrcA1 PHE 141 HE2 0.06 0.03 -0.02 -0.04 7.38 7.41 3hrcA1 PHE 141 HZ 0.01 -0.03 -0.25 -0.04 7.32 7.00 3hrcA1 PHE 142 H 0.26 0.43 -0.26 -0.55 8.34 8.22 3hrcA1 PHE 142 HA 0.21 0.03 0.93 -0.75 4.62 5.04 3hrcA1 PHE 142 HB2 0.03 0.01 -0.04 -0.04 3.15 3.11 3hrcA1 PHE 142 HB3 0.10 0.16 -0.03 -0.04 3.06 3.25 3hrcA1 PHE 142 HD2 0.30 -0.01 -0.14 -0.04 7.28 7.39 3hrcA1 PHE 142 HE2 0.10 -0.02 -0.07 -0.04 7.38 7.36 3hrcA1 PHE 142 HZ 0.11 0.10 -0.14 -0.04 7.32 7.35 3hrcA1 VAL 143 H 0.32 0.62 0.03 -0.55 8.24 8.65 3hrcA1 VAL 143 HA 0.16 -0.01 0.48 -0.75 4.13 4.00 3hrcA1 VAL 143 HB 0.25 -0.01 0.05 -0.04 2.12 2.38 3hrcA1 VAL 143 HG13 0.15 -0.00 -0.13 -0.04 0.97 0.95 3hrcA1 VAL 143 HG23 0.16 -0.00 -0.21 -0.04 0.95 0.86 3hrcA1 LYS 144 H 0.08 0.00 0.22 -0.55 8.42 8.16 3hrcA1 LYS 144 HA -0.10 0.28 0.77 -0.75 4.32 4.52 3hrcA1 LYS 144 HB2 -0.16 0.08 0.02 -0.04 1.87 1.78 3hrcA1 LYS 144 HB3 -0.36 -0.15 0.11 -0.04 1.79 1.34 3hrcA1 LYS 144 HG2 -0.99 -0.09 -0.46 -0.04 1.46 -0.12 3hrcA1 LYS 144 HG3 -0.32 0.16 -0.01 -0.04 1.46 1.26 3hrcA1 LYS 144 HD2 -0.22 -0.01 -0.02 -0.04 1.69 1.41 3hrcA1 LYS 144 HD3 -0.54 -0.10 -0.06 -0.04 1.68 0.94 3hrcA1 LYS 144 HE2 -0.11 -0.07 -0.01 -0.04 2.99 2.75 3hrcA1 LYS 144 HE3 -0.30 0.06 -0.06 -0.04 2.99 2.65 3hrcA1 LEU 145 H -0.16 0.37 0.11 -0.55 8.37 8.14 3hrcA1 LEU 145 HA -0.10 0.11 0.85 -0.75 4.35 4.45 3hrcA1 LEU 145 HB2 -0.15 -0.06 -0.02 -0.04 1.64 1.37 3hrcA1 LEU 145 HB3 -0.16 0.13 -0.01 -0.04 1.64 1.57 3hrcA1 LEU 145 HG -0.16 -0.00 -0.34 -0.04 1.64 1.11 3hrcA1 LEU 145 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.58 3hrcA1 LEU 145 HD23 -0.28 -0.00 -0.07 -0.04 0.89 0.49 3hrcA1 TYR 146 H -0.05 0.73 0.29 -0.55 8.29 8.71 3hrcA1 TYR 146 HA 0.03 0.15 0.59 -0.75 4.56 4.58 3hrcA1 TYR 146 HB2 -0.39 0.01 -0.01 -0.04 3.06 2.63 3hrcA1 TYR 146 HB3 0.19 -0.04 -0.07 -0.04 2.98 3.02 3hrcA1 TYR 146 HD2 0.16 0.04 -0.14 -0.04 7.15 7.17 3hrcA1 TYR 146 HE2 0.15 -0.07 -0.02 -0.04 6.85 6.87 3hrcA1 PHE 147 H -0.32 0.29 0.22 -0.55 8.34 7.98 3hrcA1 PHE 147 HA 0.08 0.16 0.53 -0.75 4.62 4.64 3hrcA1 PHE 147 HB2 0.16 0.05 0.05 -0.04 3.15 3.36 3hrcA1 PHE 147 HB3 0.11 0.19 -0.11 -0.04 3.06 3.21 3hrcA1 PHE 147 HD2 0.14 0.08 -0.41 -0.04 7.28 7.05 3hrcA1 PHE 147 HE2 -0.63 0.00 -0.21 -0.04 7.38 6.50 3hrcA1 PHE 147 HZ -0.37 -0.00 -0.18 -0.04 7.32 6.73 3hrcA1 THR 148 H 0.31 0.36 0.23 -0.55 8.28 8.63 3hrcA1 THR 148 HA 0.27 0.20 0.88 -0.75 4.39 4.99 3hrcA1 THR 148 HB 0.32 0.07 0.19 -0.04 4.32 4.86 3hrcA1 THR 148 HG23 -0.14 -0.02 -0.12 -0.04 1.22 0.89 3hrcA1 PHE 149 H -0.06 0.41 0.30 -0.55 8.34 8.44 3hrcA1 PHE 149 HA 0.16 0.19 0.41 -0.75 4.62 4.63 3hrcA1 PHE 149 HB2 0.08 0.04 0.21 -0.04 3.15 3.44 3hrcA1 PHE 149 HB3 0.10 0.14 0.10 -0.04 3.06 3.36 3hrcA1 PHE 149 HD2 0.07 0.01 -0.34 -0.04 7.28 6.98 3hrcA1 PHE 149 HE2 -0.45 -0.03 -0.29 -0.04 7.38 6.56 3hrcA1 PHE 149 HZ -0.26 0.01 -0.33 -0.04 7.32 6.71 3hrcA1 GLN 150 H 0.35 0.37 0.26 -0.55 8.47 8.90 3hrcA1 GLN 150 HA 0.35 0.07 0.67 -0.75 4.36 4.70 3hrcA1 GLN 150 HB2 0.13 0.15 0.22 -0.04 2.15 2.62 3hrcA1 GLN 150 HB3 0.15 -0.02 0.04 -0.04 2.02 2.14 3hrcA1 GLN 150 HG2 0.16 -0.05 -0.02 -0.04 2.40 2.45 3hrcA1 GLN 150 HG3 0.14 0.02 -0.12 -0.04 2.39 2.39 3hrcA1 GLN 150 HE21 0.07 -0.02 -0.05 -0.04 6.97 6.92 3hrcA1 GLN 150 HE22 0.08 0.00 -0.08 -0.04 7.69 7.66 3hrcA1 ASP 151 H 0.29 0.38 0.26 -0.55 8.40 8.77 3hrcA1 ASP 151 HA 0.15 0.26 0.61 -0.75 4.63 4.89 3hrcA1 ASP 151 HB2 0.13 -0.08 0.28 -0.04 2.71 3.00 3hrcA1 ASP 151 HB3 0.20 0.10 0.12 -0.04 2.70 3.07 3hrcA1 ASP 152 H 0.09 0.15 0.18 -0.55 8.40 8.27 3hrcA1 ASP 152 HA 0.06 0.17 0.46 -0.75 4.63 4.57 3hrcA1 ASP 152 HB2 0.05 -0.05 0.16 -0.04 2.71 2.84 3hrcA1 ASP 152 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 3hrcA1 GLU 153 H 0.08 -0.02 -0.07 -0.55 8.60 8.04 3hrcA1 GLU 153 HA 0.02 0.21 0.82 -0.75 4.29 4.58 3hrcA1 GLU 153 HB2 0.03 0.01 0.05 -0.04 2.09 2.15 3hrcA1 GLU 153 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 3hrcA1 GLU 153 HG2 0.02 0.05 -0.00 -0.04 2.34 2.36 3hrcA1 GLU 153 HG3 0.02 0.07 -0.09 -0.04 2.34 2.30 3hrcA1 LYS 154 H 0.07 0.06 -0.03 -0.55 8.42 7.95 3hrcA1 LYS 154 HA -0.12 0.20 1.21 -0.75 4.32 4.86 3hrcA1 LYS 154 HB2 -0.17 -0.09 -0.05 -0.04 1.87 1.53 3hrcA1 LYS 154 HB3 -0.66 0.18 -0.06 -0.04 1.79 1.20 3hrcA1 LYS 154 HG2 -0.19 0.01 -0.24 -0.04 1.46 1.00 3hrcA1 LYS 154 HG3 -0.08 -0.18 -0.56 -0.04 1.46 0.61 3hrcA1 LYS 154 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 3hrcA1 LYS 154 HD3 -0.29 0.06 -0.15 -0.04 1.68 1.26 3hrcA1 LYS 154 HE2 -0.10 0.00 -0.11 -0.04 2.99 2.74 3hrcA1 LYS 154 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.77 3hrcA1 LEU 155 H -0.21 0.51 0.37 -0.55 8.37 8.49 3hrcA1 LEU 155 HA 0.00 0.25 0.97 -0.75 4.35 4.81 3hrcA1 LEU 155 HB2 -0.18 -0.06 0.16 -0.04 1.64 1.52 3hrcA1 LEU 155 HB3 -0.26 0.05 -0.03 -0.04 1.64 1.36 3hrcA1 LEU 155 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 3hrcA1 LEU 155 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 3hrcA1 LEU 155 HD23 0.16 0.05 -0.01 -0.04 0.89 1.05 3hrcA1 TYR 156 H 0.00 0.81 0.34 -0.55 8.29 8.89 3hrcA1 TYR 156 HA -0.26 0.32 1.02 -0.75 4.56 4.89 3hrcA1 TYR 156 HB2 -1.55 -0.08 -0.04 -0.04 3.06 1.35 3hrcA1 TYR 156 HB3 -0.53 0.02 -0.16 -0.04 2.98 2.26 3hrcA1 TYR 156 HD2 -0.12 0.09 -0.30 -0.04 7.15 6.77 3hrcA1 TYR 156 HE2 0.00 -0.04 -0.16 -0.04 6.85 6.62 3hrcA1 PHE 157 H 0.00 0.71 0.31 -0.55 8.34 8.81 3hrcA1 PHE 157 HA -0.07 0.24 1.01 -0.75 4.62 5.05 3hrcA1 PHE 157 HB2 -0.03 -0.10 0.22 -0.04 3.15 3.20 3hrcA1 PHE 157 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.02 3hrcA1 PHE 157 HD2 0.01 0.06 -0.17 -0.04 7.28 7.13 3hrcA1 PHE 157 HE2 0.04 -0.00 -0.08 -0.04 7.38 7.30 3hrcA1 PHE 157 HZ 0.05 0.07 -0.09 -0.04 7.32 7.30 3hrcA1 GLY 158 H -0.35 0.74 0.25 -0.55 8.43 8.52 3hrcA1 GLY 158 HA2 -0.26 0.09 0.80 -0.51 4.01 4.13 3hrcA1 GLY 158 HA3 -1.76 -0.02 0.30 -0.51 4.01 2.02 3hrcA1 LEU 159 H 0.07 0.67 0.34 -0.55 8.37 8.90 3hrcA1 LEU 159 HA 0.14 0.36 1.00 -0.75 4.35 5.10 3hrcA1 LEU 159 HB2 0.16 0.03 0.08 -0.04 1.64 1.86 3hrcA1 LEU 159 HB3 0.16 0.01 0.05 -0.04 1.64 1.81 3hrcA1 LEU 159 HG 0.11 0.02 -0.23 -0.04 1.64 1.50 3hrcA1 LEU 159 HD13 0.15 -0.04 -0.09 -0.04 0.93 0.92 3hrcA1 LEU 159 HD23 0.08 0.01 -0.19 -0.04 0.89 0.74 3hrcA1 SER 160 H 0.28 0.38 0.30 -0.55 8.46 8.88 3hrcA1 SER 160 HA 0.39 0.09 0.68 -0.75 4.49 4.90 3hrcA1 SER 160 HB2 0.24 0.05 0.03 -0.04 3.95 4.22 3hrcA1 SER 160 HB3 0.50 0.08 0.17 -0.04 3.93 4.63 3hrcA1 TYR 161 H 0.24 0.23 0.18 -0.55 8.29 8.39 3hrcA1 TYR 161 HA 0.09 0.07 0.54 -0.75 4.56 4.50 3hrcA1 TYR 161 HB2 0.05 -0.02 -0.20 -0.04 3.06 2.84 3hrcA1 TYR 161 HB3 0.02 0.03 0.10 -0.04 2.98 3.10 3hrcA1 TYR 161 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.05 3hrcA1 TYR 161 HE2 0.04 0.04 -0.09 -0.04 6.85 6.80 3hrcA1 ALA 162 H 0.13 0.22 0.04 -0.55 8.40 8.24 3hrcA1 ALA 162 HA -0.08 0.05 0.74 -0.75 4.34 4.29 3hrcA1 ALA 162 HB3 0.04 0.03 -0.10 -0.04 1.41 1.34 3hrcA1 LYS 163 H -0.37 0.12 0.09 -0.55 8.42 7.71 3hrcA1 LYS 163 HA -0.96 0.04 0.15 -0.75 4.32 2.79 3hrcA1 LYS 163 HB2 -0.43 -0.01 0.09 -0.04 1.87 1.48 3hrcA1 LYS 163 HB3 -0.17 0.01 -0.04 -0.04 1.79 1.55 3hrcA1 LYS 163 HG2 -0.04 0.05 -0.08 -0.04 1.46 1.34 3hrcA1 LYS 163 HG3 -0.09 -0.01 0.05 -0.04 1.46 1.37 3hrcA1 LYS 163 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 3hrcA1 LYS 163 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 3hrcA1 LYS 163 HE2 0.14 -0.01 0.00 -0.04 2.99 3.08 3hrcA1 LYS 163 HE3 0.07 0.01 0.00 -0.04 2.99 3.03 3hrcA1 ASN 164 H -0.07 0.44 -0.24 -0.55 8.53 8.11 3hrcA1 ASN 164 HA 0.05 0.14 0.61 -0.75 4.76 4.82 3hrcA1 ASN 164 HB2 0.00 0.16 -0.19 -0.04 2.88 2.81 3hrcA1 ASN 164 HB3 0.11 -0.05 0.02 -0.04 2.79 2.84 3hrcA1 ASN 164 HD21 -0.01 0.08 -0.03 -0.04 7.03 7.03 3hrcA1 ASN 164 HD22 -0.02 0.32 -0.08 -0.04 7.74 7.92 3hrcA1 GLY 165 H 0.01 0.31 -0.23 -0.55 8.43 7.97 3hrcA1 GLY 165 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 3hrcA1 GLY 165 HA3 0.06 0.05 0.36 -0.51 4.01 3.97 3hrcA1 GLU 166 H 0.05 0.09 0.20 -0.55 8.60 8.39 3hrcA1 GLU 166 HA 0.05 0.21 0.53 -0.75 4.29 4.32 3hrcA1 GLU 166 HB2 0.02 -0.14 0.13 -0.04 2.09 2.06 3hrcA1 GLU 166 HB3 0.02 -0.01 0.14 -0.04 1.99 2.10 3hrcA1 GLU 166 HG2 0.02 0.26 0.06 -0.04 2.34 2.63 3hrcA1 GLU 166 HG3 0.03 -0.07 0.07 -0.04 2.34 2.33 3hrcA1 LEU 167 H 0.03 0.92 0.40 -0.55 8.37 9.17 3hrcA1 LEU 167 HA 0.14 0.06 0.44 -0.75 4.35 4.24 3hrcA1 LEU 167 HB2 -0.03 0.10 0.10 -0.04 1.64 1.76 3hrcA1 LEU 167 HB3 -0.02 0.08 0.23 -0.04 1.64 1.89 3hrcA1 LEU 167 HG -0.06 -0.07 -0.21 -0.04 1.64 1.26 3hrcA1 LEU 167 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.78 3hrcA1 LEU 167 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.70 3hrcA1 LEU 168 H 0.02 0.27 -0.33 -0.55 8.37 7.79 3hrcA1 LEU 168 HA 0.01 0.07 0.32 -0.75 4.35 4.00 3hrcA1 LEU 168 HB2 -0.00 -0.14 -0.22 -0.04 1.64 1.25 3hrcA1 LEU 168 HB3 0.01 0.01 -0.09 -0.04 1.64 1.52 3hrcA1 LEU 168 HG 0.01 0.05 -0.25 -0.04 1.64 1.41 3hrcA1 LEU 168 HD13 0.03 0.00 -0.00 -0.04 0.93 0.91 3hrcA1 LEU 168 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 3hrcA1 LYS 169 H 0.02 0.27 -0.36 -0.55 8.42 7.80 3hrcA1 LYS 169 HA -0.06 0.04 0.35 -0.75 4.32 3.90 3hrcA1 LYS 169 HB2 -0.08 -0.07 0.11 -0.04 1.87 1.78 3hrcA1 LYS 169 HB3 -0.16 0.28 0.14 -0.04 1.79 2.01 3hrcA1 LYS 169 HG2 -0.54 0.01 -0.26 -0.04 1.46 0.64 3hrcA1 LYS 169 HG3 -0.19 -0.03 0.02 -0.04 1.46 1.22 3hrcA1 LYS 169 HD2 -0.20 -0.01 -0.01 -0.04 1.69 1.42 3hrcA1 LYS 169 HD3 -0.12 -0.05 0.03 -0.04 1.68 1.50 3hrcA1 LYS 169 HE2 -0.16 0.06 0.05 -0.04 2.99 2.90 3hrcA1 LYS 169 HE3 -0.65 -0.02 -0.02 -0.04 2.99 2.25 3hrcA1 TYR 170 H 0.18 0.30 -0.29 -0.55 8.29 7.93 3hrcA1 TYR 170 HA 0.05 0.03 0.47 -0.75 4.56 4.36 3hrcA1 TYR 170 HB2 0.13 0.15 0.10 -0.04 3.06 3.39 3hrcA1 TYR 170 HB3 0.07 -0.06 -0.01 -0.04 2.98 2.94 3hrcA1 TYR 170 HD2 -0.03 0.03 0.02 -0.04 7.15 7.13 3hrcA1 TYR 170 HE2 -0.03 0.13 -0.06 -0.04 6.85 6.85 3hrcA1 ILE 171 H 0.15 0.37 -0.11 -0.55 8.25 8.11 3hrcA1 ILE 171 HA 0.16 0.01 0.33 -0.75 4.18 3.92 3hrcA1 ILE 171 HB -0.01 0.03 0.04 -0.04 1.89 1.91 3hrcA1 ILE 171 HG12 -0.56 -0.02 -0.09 -0.04 1.49 0.78 3hrcA1 ILE 171 HG13 -0.10 0.10 -0.04 -0.04 1.21 1.13 3hrcA1 ILE 171 HG23 -0.07 0.03 -0.16 -0.04 0.93 0.69 3hrcA1 ILE 171 HD13 -0.13 -0.03 -0.16 -0.04 0.88 0.52 3hrcA1 ARG 172 H 0.03 0.43 -0.27 -0.55 8.46 8.10 3hrcA1 ARG 172 HA 0.02 0.11 0.34 -0.75 4.34 4.06 3hrcA1 ARG 172 HB2 -0.01 0.09 0.14 -0.04 1.90 2.07 3hrcA1 ARG 172 HB3 -0.01 -0.04 -0.04 -0.04 1.80 1.68 3hrcA1 ARG 172 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 3hrcA1 ARG 172 HG3 0.01 0.07 0.02 -0.04 1.67 1.73 3hrcA1 ARG 172 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.06 3hrcA1 ARG 172 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3hrcA1 LYS 173 H 0.01 0.35 -0.15 -0.55 8.42 8.07 3hrcA1 LYS 173 HA -0.01 0.02 0.37 -0.75 4.32 3.94 3hrcA1 LYS 173 HB2 -0.09 0.15 0.15 -0.04 1.87 2.04 3hrcA1 LYS 173 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 3hrcA1 LYS 173 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 3hrcA1 LYS 173 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.34 3hrcA1 LYS 173 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 3hrcA1 LYS 173 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 3hrcA1 LYS 173 HE2 -0.16 -0.01 -0.03 -0.04 2.99 2.76 3hrcA1 LYS 173 HE3 -0.28 0.01 -0.05 -0.04 2.99 2.63 3hrcA1 ILE 174 H 0.10 0.46 -0.05 -0.55 8.25 8.21 3hrcA1 ILE 174 HA 0.04 0.08 0.59 -0.75 4.18 4.14 3hrcA1 ILE 174 HB 0.05 -0.12 0.07 -0.04 1.89 1.85 3hrcA1 ILE 174 HG12 0.28 0.17 -0.13 -0.04 1.49 1.78 3hrcA1 ILE 174 HG13 0.17 0.12 -0.25 -0.04 1.21 1.20 3hrcA1 ILE 174 HG23 0.07 0.02 -0.03 -0.04 0.93 0.95 3hrcA1 ILE 174 HD13 -0.08 -0.09 -0.14 -0.04 0.88 0.53 3hrcA1 GLY 175 H 0.09 0.41 -0.29 -0.55 8.43 8.09 3hrcA1 GLY 175 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 3hrcA1 GLY 175 HA3 0.04 0.04 0.54 -0.51 4.01 4.12 3hrcA1 SER 176 H 0.12 0.35 -0.32 -0.55 8.46 8.06 3hrcA1 SER 176 HA 0.06 0.12 0.33 -0.75 4.49 4.24 3hrcA1 SER 176 HB2 -0.01 0.15 0.09 -0.04 3.95 4.14 3hrcA1 SER 176 HB3 -0.01 0.14 -0.21 -0.04 3.93 3.81 3hrcA1 PHE 177 H 0.20 0.78 0.28 -0.55 8.34 9.05 3hrcA1 PHE 177 HA 0.06 0.00 0.68 -0.75 4.62 4.60 3hrcA1 PHE 177 HB2 0.09 0.07 0.02 -0.04 3.15 3.30 3hrcA1 PHE 177 HB3 0.10 -0.17 -0.06 -0.04 3.06 2.89 3hrcA1 PHE 177 HD2 0.09 -0.03 -0.44 -0.04 7.28 6.86 3hrcA1 PHE 177 HE2 -0.14 0.04 -0.29 -0.04 7.38 6.95 3hrcA1 PHE 177 HZ -0.13 0.01 -0.12 -0.04 7.32 7.04 3hrcA1 ASP 178 H 0.11 0.03 0.15 -0.55 8.40 8.14 3hrcA1 ASP 178 HA 0.31 0.25 0.63 -0.75 4.63 5.07 3hrcA1 ASP 178 HB2 0.03 -0.06 0.22 -0.04 2.71 2.87 3hrcA1 ASP 178 HB3 0.07 0.13 0.16 -0.04 2.70 3.01 3hrcA1 GLU 179 H -0.27 0.18 0.17 -0.55 8.60 8.13 3hrcA1 GLU 179 HA -0.63 0.15 0.37 -0.75 4.29 3.42 3hrcA1 GLU 179 HB2 -1.36 0.05 0.16 -0.04 2.09 0.89 3hrcA1 GLU 179 HB3 -0.41 -0.00 0.12 -0.04 1.99 1.66 3hrcA1 GLU 179 HG2 -0.31 0.03 -0.11 -0.04 2.34 1.91 3hrcA1 GLU 179 HG3 -0.35 -0.01 0.08 -0.04 2.34 2.01 3hrcA1 THR 180 H -0.14 0.08 -0.04 -0.55 8.28 7.63 3hrcA1 THR 180 HA -0.12 0.12 0.45 -0.75 4.39 4.09 3hrcA1 THR 180 HB -0.09 -0.06 0.09 -0.04 4.32 4.22 3hrcA1 THR 180 HG23 -0.11 0.04 -0.07 -0.04 1.22 1.04 3hrcA1 CYS 181 H -0.01 0.02 -0.25 -0.55 8.50 7.72 3hrcA1 CYS 181 HA 0.08 0.12 0.47 -0.75 4.58 4.51 3hrcA1 CYS 181 HB2 0.04 -0.05 0.04 -0.04 2.97 2.96 3hrcA1 CYS 181 HB3 -0.06 0.08 -0.06 -0.04 2.97 2.89 3hrcA1 THR 182 H 0.23 0.63 -0.21 -0.55 8.28 8.38 3hrcA1 THR 182 HA 0.38 0.04 0.41 -0.75 4.39 4.46 3hrcA1 THR 182 HB 0.29 0.00 0.09 -0.04 4.32 4.67 3hrcA1 THR 182 HG23 0.25 -0.01 -0.10 -0.04 1.22 1.31 3hrcA1 ARG 183 H 0.08 0.66 -0.13 -0.55 8.46 8.52 3hrcA1 ARG 183 HA 0.02 0.00 0.32 -0.75 4.34 3.93 3hrcA1 ARG 183 HB2 -0.64 0.00 0.10 -0.04 1.90 1.32 3hrcA1 ARG 183 HB3 -0.16 0.08 0.21 -0.04 1.80 1.88 3hrcA1 ARG 183 HG2 -0.15 0.00 -0.28 -0.04 1.67 1.21 3hrcA1 ARG 183 HG3 -0.28 0.00 -0.03 -0.04 1.67 1.32 3hrcA1 ARG 183 HD2 -0.19 -0.05 -0.13 -0.04 3.22 2.81 3hrcA1 ARG 183 HD3 -0.36 0.00 0.02 -0.04 3.22 2.84 3hrcA1 PHE 184 H 0.11 0.61 -0.10 -0.55 8.34 8.41 3hrcA1 PHE 184 HA -0.20 0.03 0.35 -0.75 4.62 4.04 3hrcA1 PHE 184 HB2 -0.21 0.01 0.12 -0.04 3.15 3.03 3hrcA1 PHE 184 HB3 -0.30 0.03 0.17 -0.04 3.06 2.91 3hrcA1 PHE 184 HD2 -0.84 -0.01 -0.11 -0.04 7.28 6.27 3hrcA1 PHE 184 HE2 -0.34 0.03 -0.08 -0.04 7.38 6.96 3hrcA1 PHE 184 HZ -0.01 0.18 -0.11 -0.04 7.32 7.34 3hrcA1 TYR 185 H 0.26 0.66 -0.04 -0.55 8.29 8.62 3hrcA1 TYR 185 HA -0.06 0.04 0.53 -0.75 4.56 4.32 3hrcA1 TYR 185 HB2 0.26 0.11 0.10 -0.04 3.06 3.50 3hrcA1 TYR 185 HB3 0.11 -0.05 0.01 -0.04 2.98 3.01 3hrcA1 TYR 185 HD2 0.10 -0.00 0.02 -0.04 7.15 7.23 3hrcA1 TYR 185 HE2 -0.08 0.06 -0.01 -0.04 6.85 6.78 3hrcA1 THR 186 H 0.24 0.66 -0.15 -0.55 8.28 8.48 3hrcA1 THR 186 HA 0.18 -0.01 0.40 -0.75 4.39 4.20 3hrcA1 THR 186 HB 0.51 0.06 0.10 -0.04 4.32 4.94 3hrcA1 THR 186 HG23 0.47 -0.02 -0.11 -0.04 1.22 1.52 3hrcA1 ALA 187 H 0.04 0.62 -0.16 -0.55 8.40 8.36 3hrcA1 ALA 187 HA -0.04 -0.00 0.42 -0.75 4.34 3.96 3hrcA1 ALA 187 HB3 -0.63 0.04 0.08 -0.04 1.41 0.85 3hrcA1 GLU 188 H -0.40 0.57 -0.08 -0.55 8.60 8.15 3hrcA1 GLU 188 HA -0.30 -0.00 0.49 -0.75 4.29 3.73 3hrcA1 GLU 188 HB2 -0.43 0.11 0.14 -0.04 2.09 1.87 3hrcA1 GLU 188 HB3 -1.27 -0.07 0.05 -0.04 1.99 0.65 3hrcA1 GLU 188 HG2 -0.67 -0.06 0.02 -0.04 2.34 1.59 3hrcA1 GLU 188 HG3 -1.07 0.23 0.07 -0.04 2.34 1.52 3hrcA1 ILE 189 H -0.07 0.51 -0.26 -0.55 8.25 7.89 3hrcA1 ILE 189 HA -0.11 -0.00 0.45 -0.75 4.18 3.77 3hrcA1 ILE 189 HB 0.05 0.13 0.15 -0.04 1.89 2.18 3hrcA1 ILE 189 HG12 -0.06 -0.08 -0.02 -0.04 1.49 1.29 3hrcA1 ILE 189 HG13 -0.04 0.08 0.03 -0.04 1.21 1.24 3hrcA1 ILE 189 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3hrcA1 ILE 189 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.72 3hrcA1 VAL 190 H 0.10 0.76 0.02 -0.55 8.24 8.57 3hrcA1 VAL 190 HA 0.15 -0.02 0.46 -0.75 4.13 3.96 3hrcA1 VAL 190 HB 0.20 0.11 0.16 -0.04 2.12 2.55 3hrcA1 VAL 190 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 3hrcA1 VAL 190 HG23 0.24 0.05 -0.02 -0.04 0.95 1.17 3hrcA1 SER 191 H 0.21 0.78 -0.07 -0.55 8.46 8.83 3hrcA1 SER 191 HA 0.07 -0.01 0.43 -0.75 4.49 4.22 3hrcA1 SER 191 HB2 0.39 0.11 0.17 -0.04 3.95 4.58 3hrcA1 SER 191 HB3 0.38 -0.06 -0.01 -0.04 3.93 4.20 3hrcA1 ALA 192 H 0.08 0.62 -0.15 -0.55 8.40 8.40 3hrcA1 ALA 192 HA -0.03 -0.03 0.48 -0.75 4.34 4.00 3hrcA1 ALA 192 HB3 -0.23 0.03 0.12 -0.04 1.41 1.29 3hrcA1 LEU 193 H -0.01 0.76 -0.02 -0.55 8.37 8.55 3hrcA1 LEU 193 HA -0.11 -0.05 0.46 -0.75 4.35 3.90 3hrcA1 LEU 193 HB2 0.04 0.14 0.15 -0.04 1.64 1.92 3hrcA1 LEU 193 HB3 -0.18 -0.07 0.01 -0.04 1.64 1.36 3hrcA1 LEU 193 HG 0.01 0.11 0.04 -0.04 1.64 1.76 3hrcA1 LEU 193 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 3hrcA1 LEU 193 HD23 0.01 -0.03 0.01 -0.04 0.89 0.83 3hrcA1 GLU 194 H -0.36 0.66 -0.14 -0.55 8.60 8.21 3hrcA1 GLU 194 HA -1.41 -0.04 0.47 -0.75 4.29 2.56 3hrcA1 GLU 194 HB2 -0.79 -0.01 0.12 -0.04 2.09 1.37 3hrcA1 GLU 194 HB3 -0.28 0.15 0.18 -0.04 1.99 2.01 3hrcA1 GLU 194 HG2 -0.19 0.04 -0.23 -0.04 2.34 1.92 3hrcA1 GLU 194 HG3 -0.37 -0.10 0.05 -0.04 2.34 1.89 3hrcA1 TYR 195 H -0.05 0.52 -0.13 -0.55 8.29 8.08 3hrcA1 TYR 195 HA -0.11 0.01 0.43 -0.75 4.56 4.15 3hrcA1 TYR 195 HB2 -0.23 -0.02 0.14 -0.04 3.06 2.91 3hrcA1 TYR 195 HB3 -0.19 0.18 0.21 -0.04 2.98 3.14 3hrcA1 TYR 195 HD2 -0.21 0.00 -0.06 -0.04 7.15 6.84 3hrcA1 TYR 195 HE2 -0.23 0.01 -0.04 -0.04 6.85 6.55 3hrcA1 LEU 196 H 0.04 0.51 -0.07 -0.55 8.37 8.31 3hrcA1 LEU 196 HA -0.26 0.04 0.28 -0.75 4.35 3.66 3hrcA1 LEU 196 HB2 0.28 0.06 0.06 -0.04 1.64 2.00 3hrcA1 LEU 196 HB3 0.01 -0.02 0.14 -0.04 1.64 1.73 3hrcA1 LEU 196 HG 0.14 0.10 -0.19 -0.04 1.64 1.65 3hrcA1 LEU 196 HD13 -0.16 0.00 -0.12 -0.04 0.93 0.61 3hrcA1 LEU 196 HD23 0.44 -0.04 -0.15 -0.04 0.89 1.10 3hrcA1 HIS 197 H -0.15 0.69 0.06 -0.55 8.41 8.45 3hrcA1 HIS 197 HA 0.00 0.05 0.56 -0.75 4.63 4.48 3hrcA1 HIS 197 HB2 0.08 0.11 0.15 -0.04 3.26 3.56 3hrcA1 HIS 197 HB3 0.11 -0.10 0.11 -0.04 3.20 3.28 3hrcA1 HIS 197 HD2 0.09 0.44 0.07 -0.04 6.97 7.53 3hrcA1 HIS 197 HE1 0.19 -0.02 0.02 -0.04 7.75 7.90 3hrcA1 GLY 198 H -0.10 0.50 -0.30 -0.55 8.43 7.99 3hrcA1 GLY 198 HA2 -0.03 -0.04 0.48 -0.51 4.01 3.91 3hrcA1 GLY 198 HA3 -0.11 0.06 0.34 -0.51 4.01 3.79 3hrcA1 LYS 199 H -0.22 0.39 -0.31 -0.55 8.42 7.72 3hrcA1 LYS 199 HA -0.15 0.10 0.74 -0.75 4.32 4.26 3hrcA1 LYS 199 HB2 -0.30 0.06 0.09 -0.04 1.87 1.69 3hrcA1 LYS 199 HB3 -0.21 -0.03 0.14 -0.04 1.79 1.64 3hrcA1 LYS 199 HG2 -0.41 -0.05 -0.08 -0.04 1.46 0.88 3hrcA1 LYS 199 HG3 -0.98 0.12 0.01 -0.04 1.46 0.57 3hrcA1 LYS 199 HD2 -0.39 -0.06 0.01 -0.04 1.69 1.21 3hrcA1 LYS 199 HD3 -0.32 0.02 -0.02 -0.04 1.68 1.32 3hrcA1 LYS 199 HE2 -0.15 -0.01 0.07 -0.04 2.99 2.85 3hrcA1 LYS 199 HE3 -0.14 -0.05 0.03 -0.04 2.99 2.79 3hrcA1 GLY 200 H -0.04 0.37 -0.47 -0.55 8.43 7.74 3hrcA1 GLY 200 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 3hrcA1 GLY 200 HA3 -0.03 0.10 0.46 -0.51 4.01 4.03 3hrcA1 ILE 201 H 0.02 0.44 0.03 -0.55 8.25 8.20 3hrcA1 ILE 201 HA 0.02 0.29 1.10 -0.75 4.18 4.84 3hrcA1 ILE 201 HB -0.00 -0.03 -0.04 -0.04 1.89 1.77 3hrcA1 ILE 201 HG12 -0.04 -0.02 -0.16 -0.04 1.49 1.22 3hrcA1 ILE 201 HG13 -0.07 0.09 -0.53 -0.04 1.21 0.65 3hrcA1 ILE 201 HG23 0.07 -0.03 -0.30 -0.04 0.93 0.62 3hrcA1 ILE 201 HD13 -0.16 -0.01 -0.10 -0.04 0.88 0.58 3hrcA1 ILE 202 H 0.07 0.66 0.26 -0.55 8.25 8.68 3hrcA1 ILE 202 HA 0.23 0.12 0.89 -0.75 4.18 4.67 3hrcA1 ILE 202 HB 0.06 0.04 -0.10 -0.04 1.89 1.85 3hrcA1 ILE 202 HG12 -0.06 -0.10 -0.26 -0.04 1.49 1.03 3hrcA1 ILE 202 HG13 0.01 0.13 -0.13 -0.04 1.21 1.17 3hrcA1 ILE 202 HG23 0.08 -0.05 -0.08 -0.04 0.93 0.83 3hrcA1 ILE 202 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.61 3hrcA1 HIS 203 H 0.34 0.08 0.08 -0.55 8.41 8.36 3hrcA1 HIS 203 HA 0.16 0.18 0.53 -0.75 4.63 4.75 3hrcA1 HIS 203 HB2 0.19 0.08 0.02 -0.04 3.26 3.51 3hrcA1 HIS 203 HB3 0.10 -0.14 0.10 -0.04 3.20 3.22 3hrcA1 HIS 203 HD2 -0.15 -0.00 -0.14 -0.04 6.97 6.64 3hrcA1 HIS 203 HE1 -0.16 0.10 -0.12 -0.04 7.75 7.52 3hrcA1 ARG 204 H 0.23 0.01 0.00 -0.55 8.46 8.15 3hrcA1 ARG 204 HA 0.10 -0.04 0.23 -0.75 4.34 3.87 3hrcA1 ARG 204 HB2 0.03 0.48 -0.01 -0.04 1.90 2.35 3hrcA1 ARG 204 HB3 0.00 -0.00 -0.00 -0.04 1.80 1.76 3hrcA1 ARG 204 HG2 0.03 -0.12 -0.13 -0.04 1.67 1.40 3hrcA1 ARG 204 HG3 0.06 -0.05 -0.57 -0.04 1.67 1.07 3hrcA1 ARG 204 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.02 3hrcA1 ARG 204 HD3 0.00 -0.07 -0.17 -0.04 3.22 2.95 3hrcA1 ASP 205 H 0.56 0.16 -0.74 -0.55 8.40 7.84 3hrcA1 ASP 205 HA 0.09 0.13 0.59 -0.75 4.63 4.69 3hrcA1 ASP 205 HB2 0.07 0.06 -0.25 -0.04 2.71 2.55 3hrcA1 ASP 205 HB3 0.14 0.08 0.04 -0.04 2.70 2.92 3hrcA1 LEU 206 H 0.04 0.07 -0.14 -0.55 8.37 7.80 3hrcA1 LEU 206 HA -0.45 0.13 0.59 -0.75 4.35 3.87 3hrcA1 LEU 206 HB2 -0.19 -0.10 0.07 -0.04 1.64 1.39 3hrcA1 LEU 206 HB3 -0.05 0.02 0.07 -0.04 1.64 1.63 3hrcA1 LEU 206 HG -0.16 0.01 -0.20 -0.04 1.64 1.25 3hrcA1 LEU 206 HD13 -0.34 0.01 -0.02 -0.04 0.93 0.54 3hrcA1 LEU 206 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 3hrcA1 LYS 207 H -0.27 0.32 0.18 -0.55 8.42 8.10 3hrcA1 LYS 207 HA -0.71 0.18 0.44 -0.75 4.32 3.48 3hrcA1 LYS 207 HB2 -0.71 -0.01 0.04 -0.04 1.87 1.14 3hrcA1 LYS 207 HB3 -0.94 0.18 -0.20 -0.04 1.79 0.79 3hrcA1 LYS 207 HG2 -0.18 0.26 -0.27 -0.04 1.46 1.22 3hrcA1 LYS 207 HG3 -0.17 -0.31 -0.21 -0.04 1.46 0.73 3hrcA1 LYS 207 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 3hrcA1 LYS 207 HD3 -0.03 0.01 -0.16 -0.04 1.68 1.46 3hrcA1 LYS 207 HE2 -0.01 0.11 -0.10 -0.04 2.99 2.95 3hrcA1 LYS 207 HE3 -0.02 -0.07 -0.12 -0.04 2.99 2.74 3hrcA1 PRO 208 HA -0.09 0.13 0.31 -0.51 4.44 4.28 3hrcA1 PRO 208 HB2 -0.03 0.00 -0.00 -0.04 2.28 2.21 3hrcA1 PRO 208 HB3 -0.05 0.06 -0.06 -0.04 2.02 1.92 3hrcA1 PRO 208 HG2 0.02 0.14 -0.00 -0.04 2.03 2.14 3hrcA1 PRO 208 HG3 -0.06 0.09 -0.01 -0.04 2.03 2.01 3hrcA1 PRO 208 HD2 -0.14 0.12 0.14 -0.04 3.68 3.76 3hrcA1 PRO 208 HD3 -0.33 0.19 0.13 -0.04 3.65 3.60 3hrcA1 GLU 209 H -0.08 0.17 -0.22 -0.55 8.60 7.92 3hrcA1 GLU 209 HA -0.01 0.00 0.51 -0.75 4.29 4.03 3hrcA1 GLU 209 HB2 -0.03 -0.00 -0.01 -0.04 2.09 2.01 3hrcA1 GLU 209 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.90 3hrcA1 ASN 210 H -0.10 0.32 -0.34 -0.55 8.53 7.87 3hrcA1 ASN 210 HA -0.02 0.12 0.66 -0.75 4.76 4.76 3hrcA1 ASN 210 HB2 -0.13 -0.01 0.15 -0.04 2.88 2.84 3hrcA1 ASN 210 HB3 -0.07 0.11 0.19 -0.04 2.79 2.97 3hrcA1 ASN 210 HD21 0.02 -0.13 -0.02 -0.04 7.03 6.87 3hrcA1 ASN 210 HD22 0.04 0.64 0.15 -0.04 7.74 8.52 3hrcA1 ILE 211 H -0.05 0.27 -0.42 -0.55 8.25 7.50 3hrcA1 ILE 211 HA -0.05 0.12 0.80 -0.75 4.18 4.30 3hrcA1 ILE 211 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 3hrcA1 ILE 211 HG12 -0.12 0.04 -0.07 -0.04 1.49 1.30 3hrcA1 ILE 211 HG13 -0.14 0.03 -0.26 -0.04 1.21 0.81 3hrcA1 ILE 211 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 3hrcA1 ILE 211 HD13 -0.09 -0.02 -0.17 -0.04 0.88 0.55 3hrcA1 LEU 212 H 0.02 0.58 0.03 -0.55 8.37 8.45 3hrcA1 LEU 212 HA 0.04 0.23 0.71 -0.75 4.35 4.58 3hrcA1 LEU 212 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 3hrcA1 LEU 212 HB3 0.05 -0.00 0.05 -0.04 1.64 1.69 3hrcA1 LEU 212 HG 0.05 0.04 -0.12 -0.04 1.64 1.56 3hrcA1 LEU 212 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 3hrcA1 LEU 212 HD23 0.04 -0.02 -0.29 -0.04 0.89 0.57 3hrcA1 LEU 213 H 0.04 0.41 0.09 -0.55 8.37 8.36 3hrcA1 LEU 213 HA 0.05 0.32 0.80 -0.75 4.35 4.76 3hrcA1 LEU 213 HB2 0.01 0.03 -0.20 -0.04 1.64 1.45 3hrcA1 LEU 213 HB3 -0.05 0.01 -0.16 -0.04 1.64 1.40 3hrcA1 LEU 213 HG -0.03 -0.04 -0.65 -0.04 1.64 0.88 3hrcA1 LEU 213 HD13 -0.28 0.01 -0.23 -0.04 0.93 0.39 3hrcA1 LEU 213 HD23 -0.08 0.01 -0.35 -0.04 0.89 0.42 3hrcA1 ASN 214 H 0.09 0.71 0.13 -0.55 8.53 8.91 3hrcA1 ASN 214 HA -0.03 -0.04 0.66 -0.75 4.76 4.60 3hrcA1 ASN 214 HB2 0.05 -0.05 0.23 -0.04 2.88 3.07 3hrcA1 ASN 214 HB3 0.09 0.12 0.01 -0.04 2.79 2.97 3hrcA1 ASN 214 HD21 0.22 0.07 0.01 -0.04 7.03 7.29 3hrcA1 ASN 214 HD22 0.13 0.07 0.01 -0.04 7.74 7.91 3hrcA1 GLU 215 H -0.01 0.21 0.22 -0.55 8.60 8.47 3hrcA1 GLU 215 HA -0.03 0.09 0.34 -0.75 4.29 3.93 3hrcA1 GLU 215 HB2 -0.02 -0.02 0.19 -0.04 2.09 2.20 3hrcA1 GLU 215 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 3hrcA1 GLU 215 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 3hrcA1 GLU 215 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 3hrcA1 ASP 216 H 0.06 -0.02 -0.38 -0.55 8.40 7.52 3hrcA1 ASP 216 HA 0.00 0.19 0.54 -0.75 4.63 4.61 3hrcA1 ASP 216 HB2 0.24 -0.05 0.02 -0.04 2.71 2.88 3hrcA1 ASP 216 HB3 0.13 0.11 0.09 -0.04 2.70 2.99 3hrcA1 MET 217 H 0.00 0.42 -0.43 -0.55 8.47 7.91 3hrcA1 MET 217 HA -0.04 0.04 0.17 -0.75 4.52 3.93 3hrcA1 MET 217 HB2 -0.13 0.29 0.02 -0.04 2.15 2.29 3hrcA1 MET 217 HB3 -0.05 -0.07 0.14 -0.04 2.03 2.01 3hrcA1 MET 217 HG2 -0.08 0.06 -0.31 -0.04 2.63 2.26 3hrcA1 MET 217 HG3 -0.13 -0.06 -0.10 -0.04 2.56 2.22 3hrcA1 MET 217 HE3 -0.76 -0.02 -0.03 -0.04 2.10 1.25 3hrcA1 HIS 218 H 0.13 -0.08 -0.26 -0.55 8.41 7.66 3hrcA1 HIS 218 HA 0.21 0.16 0.80 -0.75 4.63 5.05 3hrcA1 HIS 218 HB2 0.20 -0.11 0.03 -0.04 3.26 3.34 3hrcA1 HIS 218 HB3 0.37 0.07 0.04 -0.04 3.20 3.64 3hrcA1 HIS 218 HD2 0.10 -0.20 -0.06 -0.04 6.97 6.77 3hrcA1 HIS 218 HE1 0.30 0.18 -0.00 -0.04 7.75 8.18 3hrcA1 ILE 219 H 0.06 0.09 0.09 -0.55 8.25 7.95 3hrcA1 ILE 219 HA 0.06 0.28 0.47 -0.75 4.18 4.24 3hrcA1 ILE 219 HB -0.06 -0.04 -0.00 -0.04 1.89 1.75 3hrcA1 ILE 219 HG12 -0.72 -0.05 0.03 -0.04 1.49 0.70 3hrcA1 ILE 219 HG13 -0.18 0.06 -0.18 -0.04 1.21 0.87 3hrcA1 ILE 219 HG23 0.08 0.01 -0.01 -0.04 0.93 0.96 3hrcA1 ILE 219 HD13 -0.30 0.03 -0.20 -0.04 0.88 0.37 3hrcA1 GLN 220 H 0.03 0.57 0.05 -0.55 8.47 8.58 3hrcA1 GLN 220 HA 0.10 0.17 0.17 -0.75 4.36 4.04 3hrcA1 GLN 220 HB2 0.08 -0.14 -0.12 -0.04 2.15 1.93 3hrcA1 GLN 220 HB3 0.12 -0.02 -0.27 -0.04 2.02 1.81 3hrcA1 GLN 220 HG2 0.13 0.08 -0.74 -0.04 2.40 1.83 3hrcA1 GLN 220 HG3 0.09 -0.15 -0.34 -0.04 2.39 1.95 3hrcA1 GLN 220 HE21 0.14 0.16 -0.00 -0.04 6.97 7.22 3hrcA1 GLN 220 HE22 0.21 0.46 0.09 -0.04 7.69 8.40 3hrcA1 ILE 221 H -0.13 0.78 0.22 -0.55 8.25 8.57 3hrcA1 ILE 221 HA -0.01 0.13 0.75 -0.75 4.18 4.30 3hrcA1 ILE 221 HB -0.27 0.02 0.16 -0.04 1.89 1.75 3hrcA1 ILE 221 HG12 -0.14 -0.06 0.05 -0.04 1.49 1.30 3hrcA1 ILE 221 HG13 -0.27 0.12 0.09 -0.04 1.21 1.12 3hrcA1 ILE 221 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 3hrcA1 ILE 221 HD13 -0.25 -0.02 -0.00 -0.04 0.88 0.57 3hrcA1 THR 222 H 0.03 0.65 0.39 -0.55 8.28 8.80 3hrcA1 THR 222 HA 0.31 0.14 0.79 -0.75 4.39 4.88 3hrcA1 THR 222 HB 0.13 0.06 -0.19 -0.04 4.32 4.28 3hrcA1 THR 222 HG23 0.04 0.03 -0.11 -0.04 1.22 1.13 3hrcA1 ASP 223 H 0.09 0.09 0.09 -0.55 8.40 8.13 3hrcA1 ASP 223 HA 0.01 -0.07 0.36 -0.75 4.63 4.18 3hrcA1 ASP 223 HB2 -0.01 -0.03 -0.21 -0.04 2.71 2.43 3hrcA1 ASP 223 HB3 -0.01 0.21 0.25 -0.04 2.70 3.11 3hrcA1 PHE 224 H 0.17 0.10 0.09 -0.55 8.34 8.14 3hrcA1 PHE 224 HA -0.15 0.26 0.75 -0.75 4.62 4.72 3hrcA1 PHE 224 HB2 0.02 0.01 0.05 -0.04 3.15 3.20 3hrcA1 PHE 224 HB3 -0.02 0.07 0.08 -0.04 3.06 3.15 3hrcA1 PHE 224 HD2 0.02 -0.05 -0.12 -0.04 7.28 7.09 3hrcA1 PHE 224 HE2 0.27 0.09 -0.17 -0.04 7.38 7.52 3hrcA1 PHE 224 HZ 0.77 -0.02 -0.20 -0.04 7.32 7.84 3hrcA1 GLY 225 H 0.10 0.00 -0.14 -0.55 8.43 7.84 3hrcA1 GLY 225 HA2 0.20 0.16 0.45 -0.51 4.01 4.30 3hrcA1 GLY 225 HA3 0.21 -0.03 0.27 -0.51 4.01 3.96 3hrcA1 THR 226 H 0.03 0.03 -0.38 -0.55 8.28 7.41 3hrcA1 THR 226 HA 0.15 0.26 0.82 -0.75 4.39 4.87 3hrcA1 THR 226 HB 0.05 0.01 0.05 -0.04 4.32 4.39 3hrcA1 THR 226 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.15 3hrcA1 ALA 227 H 0.04 0.14 -0.42 -0.55 8.40 7.61 3hrcA1 ALA 227 HA 0.01 0.28 0.65 -0.75 4.34 4.53 3hrcA1 ALA 227 HB3 0.15 -0.00 0.05 -0.04 1.41 1.56 3hrcA1 LYS 228 H 0.06 0.53 0.20 -0.55 8.42 8.65 3hrcA1 LYS 228 HA 0.02 0.14 0.74 -0.75 4.32 4.47 3hrcA1 LYS 228 HB2 0.02 0.07 -0.26 -0.04 1.87 1.65 3hrcA1 LYS 228 HB3 0.02 -0.12 -0.03 -0.04 1.79 1.61 3hrcA1 LYS 228 HG2 0.00 -0.09 -0.15 -0.04 1.46 1.18 3hrcA1 LYS 228 HG3 0.00 0.12 -0.46 -0.04 1.46 1.08 3hrcA1 LYS 228 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 3hrcA1 LYS 228 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 3hrcA1 LYS 228 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 3hrcA1 LYS 228 HE3 -0.01 0.11 0.01 -0.04 2.99 3.07 3hrcA1 VAL 229 H 0.00 0.16 0.06 -0.55 8.24 7.91 3hrcA1 VAL 229 HA -0.01 0.18 0.82 -0.75 4.13 4.37 3hrcA1 VAL 229 HB -0.02 -0.08 0.11 -0.04 2.12 2.09 3hrcA1 VAL 229 HG13 -0.03 0.05 -0.12 -0.04 0.97 0.82 3hrcA1 VAL 229 HG23 -0.03 -0.00 -0.07 -0.04 0.95 0.81 3hrcA1 LEU 230 H -0.01 0.74 0.32 -0.55 8.37 8.88 3hrcA1 LEU 230 HA -0.01 -0.00 0.64 -0.75 4.35 4.22 3hrcA1 LEU 230 HB2 -0.02 0.07 0.11 -0.04 1.64 1.77 3hrcA1 LEU 230 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 3hrcA1 LEU 230 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 3hrcA1 LEU 230 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.71 3hrcA1 LEU 230 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.56 3hrcA1 SER 231 H -0.01 0.09 0.10 -0.55 8.46 8.09 3hrcA1 SER 231 HA -0.02 0.15 0.45 -0.75 4.49 4.32 3hrcA1 SER 231 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 3hrcA1 SER 231 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.97 3hrcA1 PRO 232 HA -0.02 0.13 0.34 -0.51 4.44 4.38 3hrcA1 PRO 232 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 3hrcA1 PRO 232 HB3 -0.02 0.09 0.06 -0.04 2.02 2.11 3hrcA1 PRO 232 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 3hrcA1 PRO 232 HG3 -0.03 0.07 0.08 -0.04 2.03 2.12 3hrcA1 PRO 232 HD2 -0.02 0.02 0.19 -0.04 3.68 3.82 3hrcA1 PRO 232 HD3 -0.02 0.39 0.26 -0.04 3.65 4.23 3hrcA1 ALA 237 HA -0.02 -0.05 0.24 -0.75 4.34 3.76 3hrcA1 ALA 237 HB3 -0.02 -0.03 0.05 -0.04 1.41 1.37 3hrcA1 ARG 238 H -0.02 0.27 0.16 -0.55 8.46 8.32 3hrcA1 ARG 238 HA -0.02 0.24 0.88 -0.75 4.34 4.68 3hrcA1 ARG 238 HB2 -0.02 0.01 0.04 -0.04 1.90 1.89 3hrcA1 ARG 238 HB3 -0.02 0.01 -0.06 -0.04 1.80 1.69 3hrcA1 ALA 239 H -0.02 0.68 0.42 -0.55 8.40 8.93 3hrcA1 ALA 239 HA -0.01 0.16 0.89 -0.75 4.34 4.63 3hrcA1 ALA 239 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.32 3hrcA1 ASN 240 H -0.00 0.14 0.09 -0.55 8.53 8.21 3hrcA1 ASN 240 HA -0.00 0.29 0.63 -0.75 4.76 4.92 3hrcA1 ASN 240 HB2 0.00 -0.02 0.12 -0.04 2.88 2.95 3hrcA1 ASN 240 HB3 0.01 0.07 0.13 -0.04 2.79 2.96 3hrcA1 ASN 240 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 3hrcA1 ASN 240 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 3hrcA1 PHE 242 HA -0.01 -0.09 0.07 -0.75 4.62 3.84 3hrcA1 PHE 242 HB2 -0.03 0.06 0.14 -0.04 3.15 3.28 3hrcA1 PHE 242 HB3 0.00 -0.05 0.15 -0.04 3.06 3.12 3hrcA1 PHE 242 HD2 -0.04 0.03 -0.19 -0.04 7.28 7.04 3hrcA1 PHE 242 HE2 -0.11 -0.01 -0.23 -0.04 7.38 6.99 3hrcA1 PHE 242 HZ -0.33 -0.06 -0.17 -0.04 7.32 6.72 3hrcA1 VAL 243 H -0.36 0.21 0.12 -0.55 8.24 7.66 3hrcA1 VAL 243 HA 0.03 0.15 0.81 -0.75 4.13 4.36 3hrcA1 VAL 243 HB 0.03 -0.11 0.05 -0.04 2.12 2.05 3hrcA1 VAL 243 HG13 0.12 0.02 -0.18 -0.04 0.97 0.90 3hrcA1 VAL 243 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.81 3hrcA1 GLY 244 H 0.01 0.16 0.14 -0.55 8.43 8.20 3hrcA1 GLY 244 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 3hrcA1 GLY 244 HA3 -0.04 0.22 0.89 -0.51 4.01 4.56 3hrcA1 THR 245 H 0.13 0.29 0.09 -0.55 8.28 8.24 3hrcA1 THR 245 HA 0.14 0.16 0.79 -0.75 4.39 4.72 3hrcA1 THR 245 HB 0.27 0.02 0.03 -0.04 4.32 4.60 3hrcA1 THR 245 HG23 0.20 -0.04 -0.08 -0.04 1.22 1.27 3hrcA1 ALA 246 H 0.14 0.17 0.09 -0.55 8.40 8.26 3hrcA1 ALA 246 HA 0.36 0.10 0.14 -0.75 4.34 4.19 3hrcA1 ALA 246 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 3hrcA1 GLN 247 H 0.04 0.02 -0.19 -0.55 8.47 7.79 3hrcA1 GLN 247 HA -0.05 0.14 0.27 -0.75 4.36 3.97 3hrcA1 GLN 247 HB2 -0.31 0.00 0.04 -0.04 2.15 1.85 3hrcA1 GLN 247 HB3 -0.69 0.00 0.03 -0.04 2.02 1.32 3hrcA1 GLN 247 HG2 -0.12 0.33 0.14 -0.04 2.40 2.71 3hrcA1 GLN 247 HG3 -0.07 0.00 0.05 -0.04 2.39 2.33 3hrcA1 GLN 247 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 3hrcA1 GLN 247 HE22 -0.04 0.02 0.06 -0.04 7.69 7.69 3hrcA1 TYR 248 H 0.20 0.41 -0.34 -0.55 8.29 8.01 3hrcA1 TYR 248 HA 0.25 0.22 0.82 -0.75 4.56 5.10 3hrcA1 TYR 248 HB2 0.10 -0.06 -0.00 -0.04 3.06 3.06 3hrcA1 TYR 248 HB3 0.13 -0.01 0.15 -0.04 2.98 3.22 3hrcA1 TYR 248 HD2 0.06 0.00 -0.04 -0.04 7.15 7.13 3hrcA1 TYR 248 HE2 0.02 -0.01 -0.10 -0.04 6.85 6.71 3hrcA1 VAL 249 H 0.18 0.31 -0.11 -0.55 8.24 8.07 3hrcA1 VAL 249 HA 0.02 -0.01 0.46 -0.75 4.13 3.85 3hrcA1 VAL 249 HB 0.13 0.12 0.02 -0.04 2.12 2.35 3hrcA1 VAL 249 HG13 -0.19 -0.01 -0.21 -0.04 0.97 0.53 3hrcA1 VAL 249 HG23 0.02 0.04 -0.22 -0.04 0.95 0.74 3hrcA1 SER 250 H -0.21 0.03 0.21 -0.55 8.46 7.94 3hrcA1 SER 250 HA -1.65 0.27 0.51 -0.75 4.49 2.87 3hrcA1 SER 250 HB2 -0.49 0.02 0.19 -0.04 3.95 3.63 3hrcA1 SER 250 HB3 -0.22 0.13 0.24 -0.04 3.93 4.04 3hrcA1 PRO 251 HA -0.40 0.10 0.40 -0.51 4.44 4.03 3hrcA1 PRO 251 HB2 -0.29 0.03 0.01 -0.04 2.28 1.99 3hrcA1 PRO 251 HB3 -0.44 0.15 0.00 -0.04 2.02 1.69 3hrcA1 PRO 251 HG2 -0.48 0.01 0.18 -0.04 2.03 1.70 3hrcA1 PRO 251 HG3 -0.73 0.12 0.06 -0.04 2.03 1.44 3hrcA1 PRO 251 HD2 -1.79 0.06 0.25 -0.04 3.68 2.16 3hrcA1 PRO 251 HD3 -2.64 0.25 0.14 -0.04 3.65 1.36 3hrcA1 GLU 252 H -0.31 0.15 -0.07 -0.55 8.60 7.82 3hrcA1 GLU 252 HA -0.13 0.07 0.45 -0.75 4.29 3.92 3hrcA1 GLU 252 HB2 -0.09 0.05 0.08 -0.04 2.09 2.09 3hrcA1 GLU 252 HB3 -0.11 0.01 0.14 -0.04 1.99 1.99 3hrcA1 GLU 252 HG2 -0.14 0.08 0.08 -0.04 2.34 2.32 3hrcA1 GLU 252 HG3 -0.08 -0.04 0.02 -0.04 2.34 2.20 3hrcA1 LEU 253 H -0.22 0.10 -0.28 -0.55 8.37 7.43 3hrcA1 LEU 253 HA -0.09 0.06 0.41 -0.75 4.35 3.97 3hrcA1 LEU 253 HB2 -0.19 -0.10 0.03 -0.04 1.64 1.33 3hrcA1 LEU 253 HB3 -0.25 0.09 0.02 -0.04 1.64 1.46 3hrcA1 LEU 253 HG -0.40 0.03 -0.19 -0.04 1.64 1.04 3hrcA1 LEU 253 HD13 -0.12 -0.02 -0.28 -0.04 0.93 0.46 3hrcA1 LEU 253 HD23 -0.56 -0.06 0.00 -0.04 0.89 0.23 3hrcA1 LEU 254 H -0.19 0.29 -0.20 -0.55 8.37 7.72 3hrcA1 LEU 254 HA -0.09 0.07 0.54 -0.75 4.35 4.12 3hrcA1 LEU 254 HB2 -0.20 0.11 0.12 -0.04 1.64 1.63 3hrcA1 LEU 254 HB3 -0.21 -0.03 -0.00 -0.04 1.64 1.36 3hrcA1 LEU 254 HG -0.25 0.08 -0.08 -0.04 1.64 1.35 3hrcA1 LEU 254 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 3hrcA1 LEU 254 HD23 -0.73 -0.02 -0.08 -0.04 0.89 0.02 3hrcA1 THR 255 H -0.12 0.33 -0.06 -0.55 8.28 7.89 3hrcA1 THR 255 HA -0.07 0.20 0.67 -0.75 4.39 4.43 3hrcA1 THR 255 HB -0.06 -0.02 0.05 -0.04 4.32 4.25 3hrcA1 THR 255 HG23 -0.10 0.04 -0.03 -0.04 1.22 1.08 3hrcA1 GLU 256 H -0.07 0.48 0.17 -0.55 8.60 8.62 3hrcA1 GLU 256 HA -0.04 0.21 0.89 -0.75 4.29 4.59 3hrcA1 GLU 256 HB2 -0.05 -0.02 -0.01 -0.04 2.09 1.98 3hrcA1 GLU 256 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.00 3hrcA1 GLU 256 HG2 -0.06 -0.08 -0.18 -0.04 2.34 1.98 3hrcA1 GLU 256 HG3 -0.07 -0.08 0.14 -0.04 2.34 2.29 3hrcA1 LYS 257 H -0.04 0.13 -0.12 -0.55 8.42 7.84 3hrcA1 LYS 257 HA 0.05 0.00 0.33 -0.75 4.32 3.94 3hrcA1 LYS 257 HB2 -0.01 0.16 -0.17 -0.04 1.87 1.82 3hrcA1 LYS 257 HB3 0.02 0.00 0.19 -0.04 1.79 1.97 3hrcA1 LYS 257 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 3hrcA1 LYS 257 HG3 -0.03 0.00 -0.38 -0.04 1.46 1.02 3hrcA1 LYS 257 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 3hrcA1 LYS 257 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.52 3hrcA1 LYS 257 HE2 -0.02 0.05 -0.15 -0.04 2.99 2.83 3hrcA1 LYS 257 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.82 3hrcA1 SER 258 H -0.04 0.22 -0.21 -0.55 8.46 7.88 3hrcA1 SER 258 HA -0.03 0.29 0.60 -0.75 4.49 4.60 3hrcA1 SER 258 HB2 -0.02 -0.03 -0.01 -0.04 3.95 3.84 3hrcA1 SER 258 HB3 -0.02 0.12 -0.20 -0.04 3.93 3.80 3hrcA1 ALA 259 H -0.04 0.69 0.37 -0.55 8.40 8.87 3hrcA1 ALA 259 HA -0.06 0.05 0.86 -0.75 4.34 4.43 3hrcA1 ALA 259 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 3hrcA1 CYS 260 H -0.03 0.07 0.26 -0.55 8.50 8.25 3hrcA1 CYS 260 HA -0.04 0.42 0.80 -0.75 4.58 5.01 3hrcA1 CYS 260 HB2 -0.04 -0.02 0.22 -0.04 2.97 3.09 3hrcA1 CYS 260 HB3 -0.03 0.17 -0.11 -0.04 2.97 2.95 3hrcA1 LYS 261 H -0.10 0.35 0.20 -0.55 8.42 8.31 3hrcA1 LYS 261 HA -0.36 0.07 0.48 -0.75 4.32 3.76 3hrcA1 LYS 261 HB2 -0.18 -0.06 0.19 -0.04 1.87 1.78 3hrcA1 LYS 261 HB3 -0.66 0.04 0.07 -0.04 1.79 1.20 3hrcA1 LYS 261 HG2 -0.53 0.08 0.02 -0.04 1.46 0.99 3hrcA1 LYS 261 HG3 -0.18 0.04 0.06 -0.04 1.46 1.35 3hrcA1 LYS 261 HD2 -0.07 -0.08 0.08 -0.04 1.69 1.58 3hrcA1 LYS 261 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.66 3hrcA1 LYS 261 HE2 0.01 0.11 0.13 -0.04 2.99 3.20 3hrcA1 LYS 261 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 3hrcA1 SER 262 H -0.04 0.11 -0.14 -0.55 8.46 7.84 3hrcA1 SER 262 HA 0.07 0.11 0.37 -0.75 4.49 4.28 3hrcA1 SER 262 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 3hrcA1 SER 262 HB3 0.03 -0.05 0.06 -0.04 3.93 3.92 3hrcA1 SER 263 H 0.02 0.26 -0.29 -0.55 8.46 7.91 3hrcA1 SER 263 HA 0.09 0.06 0.56 -0.75 4.49 4.44 3hrcA1 SER 263 HB2 0.03 0.15 0.18 -0.04 3.95 4.28 3hrcA1 SER 263 HB3 0.00 0.02 0.15 -0.04 3.93 4.07 3hrcA1 ASP 264 H 0.15 0.34 -0.06 -0.55 8.40 8.28 3hrcA1 ASP 264 HA 0.19 0.01 0.66 -0.75 4.63 4.74 3hrcA1 ASP 264 HB2 0.45 0.32 0.20 -0.04 2.71 3.64 3hrcA1 ASP 264 HB3 0.27 0.01 0.03 -0.04 2.70 2.97 3hrcA1 LEU 265 H 0.21 0.26 -0.21 -0.55 8.37 8.09 3hrcA1 LEU 265 HA 0.16 0.03 0.54 -0.75 4.35 4.33 3hrcA1 LEU 265 HB2 0.14 0.12 0.14 -0.04 1.64 2.00 3hrcA1 LEU 265 HB3 0.10 0.09 0.03 -0.04 1.64 1.83 3hrcA1 LEU 265 HG 0.25 -0.04 -0.05 -0.04 1.64 1.76 3hrcA1 LEU 265 HD13 0.00 0.04 -0.37 -0.04 0.93 0.57 3hrcA1 LEU 265 HD23 0.09 0.03 -0.05 -0.04 0.89 0.91 3hrcA1 TRP 266 H 0.33 0.37 -0.05 -0.55 7.97 8.08 3hrcA1 TRP 266 HA 0.05 0.15 0.49 -0.75 4.62 4.56 3hrcA1 TRP 266 HB2 0.02 0.01 0.18 -0.04 3.23 3.40 3hrcA1 TRP 266 HB3 0.04 0.15 0.24 -0.04 3.23 3.61 3hrcA1 TRP 266 HD1 0.06 0.19 -0.41 -0.04 7.22 7.03 3hrcA1 TRP 266 HE1 -0.03 0.10 -0.19 -0.04 10.20 10.04 3hrcA1 TRP 266 HE3 0.02 0.12 0.08 -0.04 7.59 7.77 3hrcA1 TRP 266 HZ2 -0.71 0.02 -0.03 -0.04 7.44 6.68 3hrcA1 TRP 266 HZ3 0.02 -0.04 -0.52 -0.04 7.13 6.54 3hrcA1 TRP 266 HH2 -0.06 0.08 -0.07 -0.04 7.19 7.10 3hrcA1 ALA 267 H 0.34 0.36 -0.11 -0.55 8.40 8.44 3hrcA1 ALA 267 HA 0.30 0.08 0.47 -0.75 4.34 4.43 3hrcA1 ALA 267 HB3 0.18 0.07 0.14 -0.04 1.41 1.75 3hrcA1 LEU 268 H 0.12 0.54 -0.22 -0.55 8.37 8.26 3hrcA1 LEU 268 HA 0.06 -0.06 0.41 -0.75 4.35 4.00 3hrcA1 LEU 268 HB2 0.11 -0.00 0.09 -0.04 1.64 1.79 3hrcA1 LEU 268 HB3 0.10 0.20 0.16 -0.04 1.64 2.06 3hrcA1 LEU 268 HG 0.11 -0.01 -0.30 -0.04 1.64 1.40 3hrcA1 LEU 268 HD13 0.12 -0.03 -0.02 -0.04 0.93 0.96 3hrcA1 LEU 268 HD23 0.17 0.01 -0.05 -0.04 0.89 0.97 3hrcA1 GLY 269 H -0.04 0.53 -0.27 -0.55 8.43 8.10 3hrcA1 GLY 269 HA2 -0.04 -0.03 0.43 -0.51 4.01 3.85 3hrcA1 GLY 269 HA3 -0.21 0.11 0.28 -0.51 4.01 3.68 3hrcA1 CYS 270 H -0.22 0.51 -0.07 -0.55 8.50 8.18 3hrcA1 CYS 270 HA -0.24 0.01 0.55 -0.75 4.58 4.14 3hrcA1 CYS 270 HB2 0.22 0.15 0.18 -0.04 2.97 3.47 3hrcA1 CYS 270 HB3 -0.01 -0.09 0.04 -0.04 2.97 2.87 3hrcA1 ILE 271 H 0.09 0.60 -0.17 -0.55 8.25 8.21 3hrcA1 ILE 271 HA 0.12 -0.02 0.43 -0.75 4.18 3.95 3hrcA1 ILE 271 HB 0.04 0.12 0.10 -0.04 1.89 2.11 3hrcA1 ILE 271 HG12 -0.07 -0.14 -0.07 -0.04 1.49 1.17 3hrcA1 ILE 271 HG13 0.08 0.16 -0.03 -0.04 1.21 1.39 3hrcA1 ILE 271 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3hrcA1 ILE 271 HD13 -0.10 -0.02 -0.37 -0.04 0.88 0.35 3hrcA1 ILE 272 H 0.06 0.73 -0.02 -0.55 8.25 8.47 3hrcA1 ILE 272 HA 0.07 -0.04 0.42 -0.75 4.18 3.87 3hrcA1 ILE 272 HB 0.08 0.15 0.15 -0.04 1.89 2.22 3hrcA1 ILE 272 HG12 0.14 -0.09 0.01 -0.04 1.49 1.50 3hrcA1 ILE 272 HG13 0.10 0.15 0.08 -0.04 1.21 1.50 3hrcA1 ILE 272 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 3hrcA1 ILE 272 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 3hrcA1 TYR 273 H 0.18 0.63 -0.14 -0.55 8.29 8.41 3hrcA1 TYR 273 HA 0.46 -0.05 0.39 -0.75 4.56 4.61 3hrcA1 TYR 273 HB2 -0.11 0.03 0.13 -0.04 3.06 3.07 3hrcA1 TYR 273 HB3 -0.14 0.13 0.20 -0.04 2.98 3.14 3hrcA1 TYR 273 HD2 -0.30 0.03 -0.15 -0.04 7.15 6.69 3hrcA1 TYR 273 HE2 -0.49 0.07 -0.16 -0.04 6.85 6.23 3hrcA1 GLN 274 H 0.17 0.53 -0.25 -0.55 8.47 8.37 3hrcA1 GLN 274 HA 0.11 0.20 0.07 -0.75 4.36 3.98 3hrcA1 GLN 274 HB2 0.12 0.03 -0.07 -0.04 2.15 2.19 3hrcA1 GLN 274 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 3hrcA1 GLN 274 HG2 -0.02 -0.01 -0.38 -0.04 2.40 1.95 3hrcA1 GLN 274 HG3 0.04 -0.02 -0.42 -0.04 2.39 1.95 3hrcA1 GLN 274 HE21 0.12 -0.11 -0.03 -0.04 6.97 6.91 3hrcA1 GLN 274 HE22 0.04 0.15 -0.10 -0.04 7.69 7.74 3hrcA1 LEU 275 H -0.05 0.63 -0.13 -0.55 8.37 8.28 3hrcA1 LEU 275 HA -0.38 -0.01 0.43 -0.75 4.35 3.63 3hrcA1 LEU 275 HB2 -0.06 0.15 0.13 -0.04 1.64 1.82 3hrcA1 LEU 275 HB3 -0.23 -0.15 0.00 -0.04 1.64 1.22 3hrcA1 LEU 275 HG -0.11 0.32 -0.01 -0.04 1.64 1.81 3hrcA1 LEU 275 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3hrcA1 LEU 275 HD23 -0.66 -0.03 -0.08 -0.04 0.89 0.07 3hrcA1 VAL 276 H -0.13 0.44 -0.21 -0.55 8.24 7.78 3hrcA1 VAL 276 HA -0.15 0.10 0.62 -0.75 4.13 3.95 3hrcA1 VAL 276 HB -0.83 0.13 0.15 -0.04 2.12 1.53 3hrcA1 VAL 276 HG13 -1.34 -0.03 -0.01 -0.04 0.97 -0.45 3hrcA1 VAL 276 HG23 -0.18 -0.00 -0.01 -0.04 0.95 0.72 3hrcA1 ALA 277 H -0.18 0.65 0.14 -0.55 8.40 8.47 3hrcA1 ALA 277 HA -0.13 0.07 0.58 -0.75 4.34 4.11 3hrcA1 ALA 277 HB3 -0.31 0.01 0.11 -0.04 1.41 1.18 3hrcA1 GLY 278 H -0.07 0.51 -0.02 -0.55 8.43 8.31 3hrcA1 GLY 278 HA2 -0.03 0.13 0.42 -0.51 4.01 4.02 3hrcA1 GLY 278 HA3 -0.01 0.12 0.74 -0.51 4.01 4.35 3hrcA1 LEU 279 H 0.03 0.22 -0.24 -0.55 8.37 7.83 3hrcA1 LEU 279 HA 0.03 0.09 0.71 -0.75 4.35 4.43 3hrcA1 LEU 279 HB2 0.06 -0.00 -0.09 -0.04 1.64 1.56 3hrcA1 LEU 279 HB3 0.02 0.06 -0.05 -0.04 1.64 1.63 3hrcA1 LEU 279 HG 0.01 0.05 -0.37 -0.04 1.64 1.29 3hrcA1 LEU 279 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.80 3hrcA1 LEU 279 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 3hrcA1 PRO 280 HA 0.04 0.16 0.49 -0.51 4.44 4.61 3hrcA1 PRO 280 HB2 -0.28 0.08 0.03 -0.04 2.28 2.07 3hrcA1 PRO 280 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.91 3hrcA1 PRO 280 HG2 -0.12 0.08 -0.01 -0.04 2.03 1.94 3hrcA1 PRO 280 HG3 -0.07 -0.06 0.03 -0.04 2.03 1.89 3hrcA1 PRO 280 HD2 -0.00 0.09 0.14 -0.04 3.68 3.87 3hrcA1 PRO 280 HD3 0.04 0.10 0.14 -0.04 3.65 3.89 3hrcA1 PRO 281 HA -0.88 0.14 0.22 -0.51 4.44 3.41 3hrcA1 PRO 281 HB2 -1.99 0.05 -0.09 -0.04 2.28 0.20 3hrcA1 PRO 281 HB3 -2.24 0.02 0.04 -0.04 2.02 -0.20 3hrcA1 PRO 281 HG2 -1.04 0.06 0.07 -0.04 2.03 1.08 3hrcA1 PRO 281 HG3 -1.05 0.02 0.05 -0.04 2.03 1.01 3hrcA1 PRO 281 HD2 -0.35 0.08 0.25 -0.04 3.68 3.61 3hrcA1 PRO 281 HD3 -0.37 0.18 0.27 -0.04 3.65 3.69 3hrcA1 PHE 282 H -0.34 0.15 -0.14 -0.55 8.34 7.45 3hrcA1 PHE 282 HA -0.09 0.19 0.83 -0.75 4.62 4.79 3hrcA1 PHE 282 HB2 -0.06 0.03 0.12 -0.04 3.15 3.20 3hrcA1 PHE 282 HB3 -0.02 -0.01 0.01 -0.04 3.06 3.00 3hrcA1 PHE 282 HD2 -0.03 0.11 -0.09 -0.04 7.28 7.23 3hrcA1 PHE 282 HE2 -0.18 -0.03 -0.27 -0.04 7.38 6.86 3hrcA1 PHE 282 HZ -0.25 0.01 -0.14 -0.04 7.32 6.90 3hrcA1 ARG 283 H 0.01 0.34 0.12 -0.55 8.46 8.38 3hrcA1 ARG 283 HA -0.03 0.11 0.88 -0.75 4.34 4.55 3hrcA1 ARG 283 HB2 -0.03 0.04 -0.01 -0.04 1.90 1.85 3hrcA1 ARG 283 HB3 -0.02 -0.06 -0.15 -0.04 1.80 1.53 3hrcA1 ARG 283 HG2 -0.04 -0.08 -0.11 -0.04 1.67 1.40 3hrcA1 ARG 283 HG3 -0.08 0.19 -0.52 -0.04 1.67 1.22 3hrcA1 ARG 283 HD2 -0.01 -0.09 -0.10 -0.04 3.22 2.99 3hrcA1 ARG 283 HD3 -0.00 0.02 -0.13 -0.04 3.22 3.07 3hrcA1 ALA 284 H -0.03 0.42 0.21 -0.55 8.40 8.45 3hrcA1 ALA 284 HA -0.02 0.11 0.35 -0.75 4.34 4.04 3hrcA1 ALA 284 HB3 -0.03 0.06 -0.04 -0.04 1.41 1.36 3hrcA1 GLY 285 H -0.02 0.19 0.11 -0.55 8.43 8.16 3hrcA1 GLY 285 HA2 -0.02 0.16 0.57 -0.51 4.01 4.21 3hrcA1 GLY 285 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 3hrcA1 ASN 286 H -0.05 0.12 -0.27 -0.55 8.53 7.78 3hrcA1 ASN 286 HA -0.07 0.17 0.11 -0.75 4.76 4.21 3hrcA1 ASN 286 HB2 -0.06 -0.03 0.20 -0.04 2.88 2.95 3hrcA1 ASN 286 HB3 -0.04 0.23 0.09 -0.04 2.79 3.03 3hrcA1 ASN 286 HD21 -0.03 0.05 -0.05 -0.04 7.03 6.96 3hrcA1 ASN 286 HD22 -0.03 0.05 -0.15 -0.04 7.74 7.56 3hrcA1 GLU 287 H -0.14 0.23 0.11 -0.55 8.60 8.25 3hrcA1 GLU 287 HA -0.40 0.10 0.22 -0.75 4.29 3.45 3hrcA1 GLU 287 HB2 -0.23 0.01 0.13 -0.04 2.09 1.95 3hrcA1 GLU 287 HB3 -0.77 0.08 -0.03 -0.04 1.99 1.24 3hrcA1 GLU 287 HG2 -0.15 -0.04 0.03 -0.04 2.34 2.15 3hrcA1 GLU 287 HG3 -0.09 0.01 0.08 -0.04 2.34 2.30 3hrcA1 GLY 288 H -0.20 0.11 -0.08 -0.55 8.43 7.70 3hrcA1 GLY 288 HA2 -0.05 0.12 0.38 -0.51 4.01 3.95 3hrcA1 GLY 288 HA3 -0.05 0.09 0.26 -0.51 4.01 3.80 3hrcA1 LEU 289 H -0.11 0.09 -0.34 -0.55 8.37 7.47 3hrcA1 LEU 289 HA -0.02 0.09 0.37 -0.75 4.35 4.04 3hrcA1 LEU 289 HB2 -0.05 0.03 0.03 -0.04 1.64 1.60 3hrcA1 LEU 289 HB3 -0.02 0.08 -0.00 -0.04 1.64 1.66 3hrcA1 LEU 289 HG -0.04 -0.09 -0.02 -0.04 1.64 1.45 3hrcA1 LEU 289 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 3hrcA1 LEU 289 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 3hrcA1 ILE 290 H -0.17 0.25 -0.30 -0.55 8.25 7.48 3hrcA1 ILE 290 HA 0.01 0.07 0.34 -0.75 4.18 3.85 3hrcA1 ILE 290 HB -0.28 0.06 0.05 -0.04 1.89 1.68 3hrcA1 ILE 290 HG12 -0.02 0.02 -0.35 -0.04 1.49 1.09 3hrcA1 ILE 290 HG13 -0.08 -0.03 -0.18 -0.04 1.21 0.88 3hrcA1 ILE 290 HG23 0.04 -0.01 -0.33 -0.04 0.93 0.58 3hrcA1 ILE 290 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 3hrcA1 PHE 291 H -0.29 0.60 -0.04 -0.55 8.34 8.06 3hrcA1 PHE 291 HA -0.07 0.04 0.28 -0.75 4.62 4.12 3hrcA1 PHE 291 HB2 -0.02 0.09 0.13 -0.04 3.15 3.31 3hrcA1 PHE 291 HB3 -0.03 -0.00 -0.01 -0.04 3.06 2.97 3hrcA1 PHE 291 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 3hrcA1 PHE 291 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.27 3hrcA1 PHE 291 HZ 0.15 -0.02 -0.10 -0.04 7.32 7.31 3hrcA1 ALA 292 H 0.08 0.40 -0.31 -0.55 8.40 8.02 3hrcA1 ALA 292 HA 0.04 0.02 0.33 -0.75 4.34 3.98 3hrcA1 ALA 292 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 3hrcA1 LYS 293 H 0.05 0.40 -0.16 -0.55 8.42 8.15 3hrcA1 LYS 293 HA 0.09 0.01 0.51 -0.75 4.32 4.17 3hrcA1 LYS 293 HB2 0.14 0.08 0.17 -0.04 1.87 2.22 3hrcA1 LYS 293 HB3 0.33 0.16 0.07 -0.04 1.79 2.30 3hrcA1 LYS 293 HG2 0.09 -0.06 0.07 -0.04 1.46 1.51 3hrcA1 LYS 293 HG3 0.06 0.10 0.10 -0.04 1.46 1.68 3hrcA1 LYS 293 HD2 0.08 -0.03 0.01 -0.04 1.69 1.70 3hrcA1 LYS 293 HD3 0.14 0.14 0.11 -0.04 1.68 2.03 3hrcA1 ILE 294 H -0.10 0.58 -0.14 -0.55 8.25 8.05 3hrcA1 ILE 294 HA -0.92 0.03 0.39 -0.75 4.18 2.92 3hrcA1 ILE 294 HB -0.15 0.10 0.10 -0.04 1.89 1.90 3hrcA1 ILE 294 HG12 -0.68 -0.01 -0.03 -0.04 1.49 0.73 3hrcA1 ILE 294 HG13 -0.31 0.05 -0.03 -0.04 1.21 0.87 3hrcA1 ILE 294 HG23 -0.46 -0.01 -0.20 -0.04 0.93 0.22 3hrcA1 ILE 294 HD13 0.07 0.02 -0.15 -0.04 0.88 0.78 3hrcA1 ILE 295 H -0.07 0.51 -0.15 -0.55 8.25 7.98 3hrcA1 ILE 295 HA -0.13 -0.01 0.26 -0.75 4.18 3.55 3hrcA1 ILE 295 HB -0.06 -0.05 0.07 -0.04 1.89 1.81 3hrcA1 ILE 295 HG12 -0.01 0.08 0.08 -0.04 1.49 1.60 3hrcA1 ILE 295 HG13 -0.01 0.12 -0.06 -0.04 1.21 1.22 3hrcA1 ILE 295 HG23 -0.11 0.03 0.01 -0.04 0.93 0.82 3hrcA1 ILE 295 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 3hrcA1 LYS 296 H 0.01 0.30 -0.39 -0.55 8.42 7.78 3hrcA1 LYS 296 HA 0.04 0.09 0.72 -0.75 4.32 4.42 3hrcA1 LYS 296 HB2 0.06 0.05 0.08 -0.04 1.87 2.03 3hrcA1 LYS 296 HB3 0.05 -0.05 0.10 -0.04 1.79 1.85 3hrcA1 LYS 296 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 3hrcA1 LYS 296 HG3 0.02 0.16 0.02 -0.04 1.46 1.63 3hrcA1 LYS 296 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 3hrcA1 LYS 296 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.57 3hrcA1 LYS 296 HE2 0.04 0.22 -0.21 -0.04 2.99 2.99 3hrcA1 LYS 296 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 3hrcA1 LEU 297 H 0.10 0.42 -0.44 -0.55 8.37 7.90 3hrcA1 LEU 297 HA 0.43 0.03 0.26 -0.75 4.35 4.31 3hrcA1 LEU 297 HB2 0.23 -0.07 -0.08 -0.04 1.64 1.67 3hrcA1 LEU 297 HB3 0.19 0.08 0.20 -0.04 1.64 2.07 3hrcA1 LEU 297 HG 0.41 -0.02 0.10 -0.04 1.64 2.09 3hrcA1 LEU 297 HD13 0.48 0.03 -0.10 -0.04 0.93 1.31 3hrcA1 LEU 297 HD23 0.20 -0.02 0.07 -0.04 0.89 1.11 3hrcA1 GLU 298 H 0.30 0.66 -0.10 -0.55 8.60 8.91 3hrcA1 GLU 298 HA 0.12 0.14 0.71 -0.75 4.29 4.51 3hrcA1 GLU 298 HB2 0.10 0.01 -0.01 -0.04 2.09 2.15 3hrcA1 GLU 298 HB3 0.16 -0.09 0.20 -0.04 1.99 2.22 3hrcA1 GLU 298 HG2 0.07 0.00 -0.20 -0.04 2.34 2.17 3hrcA1 GLU 298 HG3 0.05 0.02 -0.02 -0.04 2.34 2.34 3hrcA1 TYR 299 H -0.03 0.45 0.23 -0.55 8.29 8.38 3hrcA1 TYR 299 HA -0.21 0.08 0.49 -0.75 4.56 4.17 3hrcA1 TYR 299 HB2 -0.75 0.10 0.09 -0.04 3.06 2.46 3hrcA1 TYR 299 HB3 -0.68 0.03 -0.44 -0.04 2.98 1.85 3hrcA1 TYR 299 HD2 -0.49 0.05 -0.29 -0.04 7.15 6.38 3hrcA1 TYR 299 HE2 -0.81 0.01 -0.11 -0.04 6.85 5.89 3hrcA1 ASP 300 H -0.15 0.30 0.18 -0.55 8.40 8.19 3hrcA1 ASP 300 HA -0.35 0.16 0.81 -0.75 4.63 4.50 3hrcA1 ASP 300 HB2 -0.06 -0.02 -0.07 -0.04 2.71 2.51 3hrcA1 ASP 300 HB3 -0.06 0.07 0.01 -0.04 2.70 2.68 3hrcA1 PHE 301 H 0.07 0.11 0.10 -0.55 8.34 8.07 3hrcA1 PHE 301 HA -0.03 0.19 0.80 -0.75 4.62 4.82 3hrcA1 PHE 301 HB2 -0.19 -0.05 0.04 -0.04 3.15 2.92 3hrcA1 PHE 301 HB3 -0.36 0.12 -0.03 -0.04 3.06 2.76 3hrcA1 PHE 301 HD2 -1.08 0.00 -0.01 -0.04 7.28 6.15 3hrcA1 PHE 301 HE2 -0.33 -0.00 -0.05 -0.04 7.38 6.95 3hrcA1 PHE 301 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 3hrcA1 PRO 302 HA 0.03 0.02 0.55 -0.51 4.44 4.54 3hrcA1 PRO 302 HB2 0.02 0.05 -0.04 -0.04 2.28 2.28 3hrcA1 PRO 302 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 3hrcA1 PRO 302 HG2 0.20 0.05 0.05 -0.04 2.03 2.29 3hrcA1 PRO 302 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 3hrcA1 PRO 302 HD2 -0.10 0.02 0.23 -0.04 3.68 3.79 3hrcA1 PRO 302 HD3 -0.02 0.22 0.15 -0.04 3.65 3.96 3hrcA1 GLU 303 H 0.02 0.09 0.11 -0.55 8.60 8.27 3hrcA1 GLU 303 HA 0.02 0.07 0.21 -0.75 4.29 3.82 3hrcA1 GLU 303 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 3hrcA1 GLU 303 HB3 0.00 -0.00 -0.08 -0.04 1.99 1.87 3hrcA1 GLU 303 HG2 0.00 0.03 0.06 -0.04 2.34 2.39 3hrcA1 GLU 303 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 3hrcA1 LYS 304 H -0.01 0.10 -0.12 -0.55 8.42 7.84 3hrcA1 LYS 304 HA -0.01 0.12 0.86 -0.75 4.32 4.53 3hrcA1 PHE 305 H 0.01 0.30 -0.00 -0.55 8.34 8.09 3hrcA1 PHE 305 HA -0.41 0.07 0.42 -0.75 4.62 3.94 3hrcA1 PHE 305 HB2 -0.09 0.28 -0.21 -0.04 3.15 3.09 3hrcA1 PHE 305 HB3 -0.13 -0.03 -0.05 -0.04 3.06 2.80 3hrcA1 PHE 305 HD2 -0.19 0.06 -0.15 -0.04 7.28 6.96 3hrcA1 PHE 305 HE2 -0.37 0.01 -0.20 -0.04 7.38 6.78 3hrcA1 PHE 305 HZ 0.00 -0.02 -0.12 -0.04 7.32 7.15 3hrcA1 PHE 306 H -1.07 0.16 0.07 -0.55 8.34 6.95 3hrcA1 PHE 306 HA 0.00 0.11 0.33 -0.75 4.62 4.31 3hrcA1 PHE 306 HB2 -0.09 -0.10 0.15 -0.04 3.15 3.07 3hrcA1 PHE 306 HB3 0.06 -0.00 0.11 -0.04 3.06 3.19 3hrcA1 PHE 306 HD2 -0.10 0.02 0.04 -0.04 7.28 7.19 3hrcA1 PHE 306 HE2 -0.04 0.12 -0.06 -0.04 7.38 7.36 3hrcA1 PHE 306 HZ -0.02 0.03 0.04 -0.04 7.32 7.32 3hrcA1 PRO 307 HA 0.03 0.17 0.41 -0.51 4.44 4.53 3hrcA1 PRO 307 HB2 0.06 -0.02 0.11 -0.04 2.28 2.39 3hrcA1 PRO 307 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 3hrcA1 PRO 307 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 3hrcA1 PRO 307 HG3 0.04 0.14 0.15 -0.04 2.03 2.32 3hrcA1 PRO 307 HD2 0.15 0.03 0.24 -0.04 3.68 4.06 3hrcA1 PRO 307 HD3 0.13 0.15 0.21 -0.04 3.65 4.10 3hrcA1 LYS 308 H 0.15 0.12 -0.11 -0.55 8.42 8.03 3hrcA1 LYS 308 HA 0.13 0.13 0.47 -0.75 4.32 4.30 3hrcA1 LYS 308 HB2 0.33 -0.00 0.03 -0.04 1.87 2.18 3hrcA1 LYS 308 HB3 0.30 -0.03 -0.05 -0.04 1.79 1.96 3hrcA1 LYS 308 HG2 0.09 0.05 -0.04 -0.04 1.46 1.51 3hrcA1 LYS 308 HG3 0.11 -0.03 0.01 -0.04 1.46 1.51 3hrcA1 LYS 308 HD2 0.10 0.03 -0.09 -0.04 1.69 1.68 3hrcA1 LYS 308 HD3 0.09 -0.06 -0.30 -0.04 1.68 1.36 3hrcA1 LYS 308 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 3hrcA1 LYS 308 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 3hrcA1 ALA 309 H 0.01 0.05 -0.28 -0.55 8.40 7.64 3hrcA1 ALA 309 HA -0.88 0.05 0.52 -0.75 4.34 3.28 3hrcA1 ALA 309 HB3 -0.34 0.04 0.03 -0.04 1.41 1.10 3hrcA1 ARG 310 H 0.12 0.61 -0.16 -0.55 8.46 8.48 3hrcA1 ARG 310 HA -0.27 0.03 0.34 -0.75 4.34 3.69 3hrcA1 ARG 310 HB2 -0.42 0.02 -0.03 -0.04 1.90 1.42 3hrcA1 ARG 310 HB3 -0.20 0.08 0.12 -0.04 1.80 1.77 3hrcA1 ARG 310 HG2 -0.58 0.00 -0.29 -0.04 1.67 0.76 3hrcA1 ARG 310 HG3 -2.26 -0.03 -0.02 -0.04 1.67 -0.68 3hrcA1 ARG 310 HD2 -0.75 0.04 -0.04 -0.04 3.22 2.43 3hrcA1 ARG 310 HD3 -0.36 -0.01 -0.02 -0.04 3.22 2.79 3hrcA1 ASP 311 H -0.05 0.54 -0.10 -0.55 8.40 8.25 3hrcA1 ASP 311 HA -0.03 0.04 0.39 -0.75 4.63 4.28 3hrcA1 ASP 311 HB2 0.03 0.04 0.13 -0.04 2.71 2.86 3hrcA1 ASP 311 HB3 0.17 0.03 0.14 -0.04 2.70 3.00 3hrcA1 LEU 312 H -0.13 0.41 -0.24 -0.55 8.37 7.86 3hrcA1 LEU 312 HA -0.38 0.04 0.49 -0.75 4.35 3.74 3hrcA1 LEU 312 HB2 -0.90 -0.05 0.12 -0.04 1.64 0.76 3hrcA1 LEU 312 HB3 -0.38 0.10 0.17 -0.04 1.64 1.49 3hrcA1 LEU 312 HG -0.14 0.01 -0.22 -0.04 1.64 1.25 3hrcA1 LEU 312 HD13 -0.19 -0.01 0.00 -0.04 0.93 0.70 3hrcA1 LEU 312 HD23 -0.24 -0.03 -0.07 -0.04 0.89 0.52 3hrcA1 VAL 313 H -0.03 0.68 -0.05 -0.55 8.24 8.29 3hrcA1 VAL 313 HA 0.00 -0.03 0.49 -0.75 4.13 3.84 3hrcA1 VAL 313 HB 0.30 0.10 0.15 -0.04 2.12 2.63 3hrcA1 VAL 313 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 3hrcA1 VAL 313 HG23 0.21 0.03 0.01 -0.04 0.95 1.16 3hrcA1 GLU 314 H 0.06 0.59 -0.17 -0.55 8.60 8.53 3hrcA1 GLU 314 HA 0.18 0.07 0.37 -0.75 4.29 4.15 3hrcA1 GLU 314 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 3hrcA1 GLU 314 HB3 0.08 -0.04 0.06 -0.04 1.99 2.05 3hrcA1 GLU 314 HG2 0.25 -0.00 0.01 -0.04 2.34 2.56 3hrcA1 GLU 314 HG3 0.10 0.09 0.03 -0.04 2.34 2.52 3hrcA1 LYS 315 H 0.02 0.34 -0.55 -0.55 8.42 7.69 3hrcA1 LYS 315 HA 0.06 0.13 0.62 -0.75 4.32 4.38 3hrcA1 LYS 315 HB2 0.03 0.11 0.18 -0.04 1.87 2.15 3hrcA1 LYS 315 HB3 0.06 -0.15 0.15 -0.04 1.79 1.82 3hrcA1 LYS 315 HG2 0.08 -0.02 0.03 -0.04 1.46 1.51 3hrcA1 LYS 315 HG3 0.08 0.03 -0.08 -0.04 1.46 1.45 3hrcA1 LYS 315 HD2 0.22 -0.00 -0.05 -0.04 1.69 1.82 3hrcA1 LYS 315 HD3 0.16 -0.05 0.01 -0.04 1.68 1.76 3hrcA1 LYS 315 HE2 0.09 0.02 -0.02 -0.04 2.99 3.04 3hrcA1 LYS 315 HE3 0.14 0.00 -0.03 -0.04 2.99 3.05 3hrcA1 LEU 316 H 0.01 0.35 -0.25 -0.55 8.37 7.93 3hrcA1 LEU 316 HA 0.05 0.03 0.85 -0.75 4.35 4.53 3hrcA1 LEU 316 HB2 -0.05 0.03 0.19 -0.04 1.64 1.77 3hrcA1 LEU 316 HB3 -0.02 0.06 0.04 -0.04 1.64 1.68 3hrcA1 LEU 316 HG 0.01 0.08 -0.11 -0.04 1.64 1.57 3hrcA1 LEU 316 HD13 0.04 -0.04 -0.14 -0.04 0.93 0.75 3hrcA1 LEU 316 HD23 0.06 -0.02 0.01 -0.04 0.89 0.89 3hrcA1 LEU 317 H -0.10 0.65 0.13 -0.55 8.37 8.50 3hrcA1 LEU 317 HA -0.69 0.05 0.63 -0.75 4.35 3.58 3hrcA1 LEU 317 HB2 -0.19 0.07 0.14 -0.04 1.64 1.61 3hrcA1 LEU 317 HB3 -0.58 -0.01 0.06 -0.04 1.64 1.07 3hrcA1 LEU 317 HG -0.43 0.01 0.03 -0.04 1.64 1.21 3hrcA1 LEU 317 HD13 -1.00 -0.01 -0.12 -0.04 0.93 -0.24 3hrcA1 LEU 317 HD23 -1.37 -0.03 -0.05 -0.04 0.89 -0.61 3hrcA1 VAL 318 H 0.32 0.50 -0.11 -0.55 8.24 8.40 3hrcA1 VAL 318 HA 0.21 0.13 0.70 -0.75 4.13 4.42 3hrcA1 VAL 318 HB 0.16 0.00 -0.25 -0.04 2.12 1.99 3hrcA1 VAL 318 HG13 0.10 -0.04 -0.12 -0.04 0.97 0.87 3hrcA1 VAL 318 HG23 0.10 0.01 -0.43 -0.04 0.95 0.59 3hrcA1 LEU 319 H 0.19 0.19 0.07 -0.55 8.37 8.28 3hrcA1 LEU 319 HA 0.07 0.08 0.38 -0.75 4.35 4.12 3hrcA1 LEU 319 HB2 0.07 -0.05 0.09 -0.04 1.64 1.72 3hrcA1 LEU 319 HB3 0.01 -0.01 0.02 -0.04 1.64 1.61 3hrcA1 LEU 319 HG 0.17 0.01 0.02 -0.04 1.64 1.80 3hrcA1 LEU 319 HD13 0.06 0.02 -0.04 -0.04 0.93 0.92 3hrcA1 LEU 319 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 3hrcA1 ASP 320 H 0.08 0.12 -0.15 -0.55 8.40 7.89 3hrcA1 ASP 320 HA 0.01 0.07 0.56 -0.75 4.63 4.52 3hrcA1 ASP 320 HB2 0.03 0.07 0.07 -0.04 2.71 2.84 3hrcA1 ASP 320 HB3 0.05 0.03 0.09 -0.04 2.70 2.83 3hrcA1 ALA 321 H 0.00 0.22 0.22 -0.55 8.40 8.29 3hrcA1 ALA 321 HA 0.07 0.20 0.31 -0.75 4.34 4.17 3hrcA1 ALA 321 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 3hrcA1 THR 322 H 0.02 0.08 -0.38 -0.55 8.28 7.45 3hrcA1 THR 322 HA 0.01 0.02 0.55 -0.75 4.39 4.22 3hrcA1 THR 322 HB 0.01 0.03 0.09 -0.04 4.32 4.41 3hrcA1 THR 322 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 3hrcA1 LYS 323 H 0.05 0.51 -0.44 -0.55 8.42 7.98 3hrcA1 LYS 323 HA 0.03 0.21 0.76 -0.75 4.32 4.57 3hrcA1 LYS 323 HB2 0.06 0.05 0.03 -0.04 1.87 1.96 3hrcA1 LYS 323 HB3 0.05 0.03 0.12 -0.04 1.79 1.94 3hrcA1 LYS 323 HG2 0.03 0.09 -0.14 -0.04 1.46 1.40 3hrcA1 LYS 323 HG3 0.03 -0.16 -0.29 -0.04 1.46 1.00 3hrcA1 LYS 323 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.58 3hrcA1 LYS 323 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 3hrcA1 LYS 323 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3hrcA1 LYS 323 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 3hrcA1 ARG 324 H 0.05 0.08 -0.25 -0.55 8.46 7.79 3hrcA1 ARG 324 HA 0.07 0.37 0.70 -0.75 4.34 4.73 3hrcA1 ARG 324 HB2 0.07 -0.16 0.09 -0.04 1.90 1.86 3hrcA1 ARG 324 HB3 0.09 0.08 0.07 -0.04 1.80 2.00 3hrcA1 ARG 324 HG2 0.16 0.08 -0.06 -0.04 1.67 1.81 3hrcA1 ARG 324 HG3 0.12 -0.10 -0.01 -0.04 1.67 1.64 3hrcA1 ARG 324 HD2 0.19 -0.13 0.07 -0.04 3.22 3.31 3hrcA1 ARG 324 HD3 0.26 0.25 0.08 -0.04 3.22 3.77 3hrcA1 LEU 325 H 0.05 0.65 0.25 -0.55 8.37 8.78 3hrcA1 LEU 325 HA 0.02 0.02 0.44 -0.75 4.35 4.07 3hrcA1 LEU 325 HB2 0.07 0.08 0.13 -0.04 1.64 1.88 3hrcA1 LEU 325 HB3 0.05 -0.02 0.06 -0.04 1.64 1.68 3hrcA1 LEU 325 HG 0.07 -0.08 -0.19 -0.04 1.64 1.39 3hrcA1 LEU 325 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 3hrcA1 LEU 325 HD23 0.20 0.02 -0.01 -0.04 0.89 1.06 3hrcA1 GLY 326 H -0.06 0.22 0.11 -0.55 8.43 8.16 3hrcA1 GLY 326 HA2 -0.34 0.18 0.10 -0.51 4.01 3.44 3hrcA1 GLY 326 HA3 -0.32 0.13 0.67 -0.51 4.01 3.98 3hrcA1 CYS 327 H -0.05 0.60 -0.17 -0.55 8.50 8.33 3hrcA1 CYS 327 HA -0.03 0.09 0.54 -0.75 4.58 4.43 3hrcA1 CYS 327 HB2 0.00 -0.14 0.18 -0.04 2.97 2.97 3hrcA1 CYS 327 HB3 0.01 0.10 0.09 -0.04 2.97 3.13 3hrcA1 GLU 328 H -0.00 0.14 0.18 -0.55 8.60 8.36 3hrcA1 GLU 328 HA 0.01 0.09 0.40 -0.75 4.29 4.04 3hrcA1 GLU 328 HB2 0.00 -0.02 0.13 -0.04 2.09 2.15 3hrcA1 GLU 328 HB3 0.01 0.08 0.05 -0.04 1.99 2.10 3hrcA1 GLU 328 HG2 0.04 0.04 0.04 -0.04 2.34 2.43 3hrcA1 GLU 328 HG3 0.02 -0.09 0.13 -0.04 2.34 2.35 3hrcA1 GLU 329 H 0.00 0.06 -0.06 -0.55 8.60 8.05 3hrcA1 GLU 329 HA 0.01 0.13 0.59 -0.75 4.29 4.26 3hrcA1 GLU 329 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 3hrcA1 GLU 329 HB3 0.01 0.07 0.14 -0.04 1.99 2.16 3hrcA1 GLU 329 HG2 0.00 0.01 0.05 -0.04 2.34 2.37 3hrcA1 GLU 329 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 3hrcA1 MET 330 H -0.00 0.11 -0.55 -0.55 8.47 7.47 3hrcA1 MET 330 HA 0.01 0.20 0.74 -0.75 4.52 4.71 3hrcA1 MET 330 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 3hrcA1 MET 330 HB3 0.01 -0.06 0.09 -0.04 2.03 2.03 3hrcA1 MET 330 HG2 0.02 0.08 -0.26 -0.04 2.63 2.43 3hrcA1 MET 330 HG3 0.02 0.08 -0.61 -0.04 2.56 2.01 3hrcA1 MET 330 HE3 0.03 -0.02 -0.10 -0.04 2.10 1.98 3hrcA1 GLU 331 H 0.00 0.28 -0.48 -0.55 8.60 7.86 3hrcA1 GLU 331 HA 0.01 0.11 0.31 -0.75 4.29 3.96 3hrcA1 GLU 331 HB2 0.01 0.09 0.10 -0.04 2.09 2.24 3hrcA1 GLU 331 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 3hrcA1 GLU 331 HG2 0.01 0.02 -0.52 -0.04 2.34 1.81 3hrcA1 GLU 331 HG3 0.01 -0.04 -0.10 -0.04 2.34 2.17 3hrcA1 GLY 332 H -0.03 0.48 -0.35 -0.55 8.43 7.98 3hrcA1 GLY 332 HA2 -0.05 0.17 -0.02 -0.51 4.01 3.60 3hrcA1 GLY 332 HA3 0.04 0.01 0.16 -0.51 4.01 3.71 3hrcA1 TYR 333 H 0.21 0.17 0.16 -0.55 8.29 8.28 3hrcA1 TYR 333 HA -0.04 0.07 0.34 -0.75 4.56 4.17 3hrcA1 TYR 333 HB2 -0.06 0.04 0.12 -0.04 3.06 3.11 3hrcA1 TYR 333 HB3 -0.16 0.01 0.05 -0.04 2.98 2.84 3hrcA1 TYR 333 HD2 -0.04 -0.03 0.04 -0.04 7.15 7.08 3hrcA1 TYR 333 HE2 0.11 -0.02 -0.03 -0.04 6.85 6.87 3hrcA1 GLY 334 H 0.02 0.16 -0.12 -0.55 8.43 7.95 3hrcA1 GLY 334 HA2 -0.08 0.05 0.43 -0.51 4.01 3.89 3hrcA1 GLY 334 HA3 -0.02 0.10 0.28 -0.51 4.01 3.87 3hrcA1 PRO 335 HA 0.04 0.07 0.37 -0.51 4.44 4.41 3hrcA1 PRO 335 HB2 0.02 0.03 -0.05 -0.04 2.28 2.23 3hrcA1 PRO 335 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 3hrcA1 PRO 335 HG2 0.01 0.26 -0.00 -0.04 2.03 2.25 3hrcA1 PRO 335 HG3 0.01 -0.02 -0.00 -0.04 2.03 1.98 3hrcA1 PRO 335 HD2 -0.02 0.30 -0.32 -0.04 3.68 3.60 3hrcA1 PRO 335 HD3 0.00 0.06 0.03 -0.04 3.65 3.70 3hrcA1 LEU 336 H -0.02 0.21 -0.44 -0.55 8.37 7.57 3hrcA1 LEU 336 HA 0.15 0.06 0.42 -0.75 4.35 4.22 3hrcA1 LEU 336 HB2 -0.06 -0.02 -0.20 -0.04 1.64 1.32 3hrcA1 LEU 336 HB3 -0.08 0.03 0.07 -0.04 1.64 1.62 3hrcA1 LEU 336 HG 0.13 -0.00 -0.27 -0.04 1.64 1.46 3hrcA1 LEU 336 HD13 0.24 -0.00 -0.08 -0.04 0.93 1.04 3hrcA1 LEU 336 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.77 3hrcA1 LYS 337 H -0.13 0.65 0.01 -0.55 8.42 8.39 3hrcA1 LYS 337 HA -0.19 -0.02 0.43 -0.75 4.32 3.79 3hrcA1 LYS 337 HB2 -0.47 0.13 0.13 -0.04 1.87 1.62 3hrcA1 LYS 337 HB3 -1.28 -0.05 0.04 -0.04 1.79 0.45 3hrcA1 LYS 337 HG2 -1.97 -0.07 0.01 -0.04 1.46 -0.62 3hrcA1 LYS 337 HG3 -0.53 0.12 0.09 -0.04 1.46 1.10 3hrcA1 LYS 337 HD2 -0.61 0.01 -0.05 -0.04 1.69 1.00 3hrcA1 LYS 337 HD3 -1.82 -0.05 -0.02 -0.04 1.68 -0.25 3hrcA1 LYS 337 HE2 -0.70 -0.02 -0.05 -0.04 2.99 2.18 3hrcA1 LYS 337 HE3 -0.38 -0.02 -0.06 -0.04 2.99 2.50 3hrcA1 ALA 338 H 0.07 0.26 -0.58 -0.55 8.40 7.61 3hrcA1 ALA 338 HA 0.19 0.09 0.54 -0.75 4.34 4.40 3hrcA1 ALA 338 HB3 0.07 -0.01 0.04 -0.04 1.41 1.46 3hrcA1 HIS 339 H 0.44 0.48 -0.43 -0.55 8.41 8.34 3hrcA1 HIS 339 HA 0.14 0.07 0.40 -0.75 4.63 4.49 3hrcA1 HIS 339 HB2 0.22 0.14 0.18 -0.04 3.26 3.76 3hrcA1 HIS 339 HB3 0.26 -0.09 0.07 -0.04 3.20 3.40 3hrcA1 HIS 339 HD2 0.07 0.06 0.01 -0.04 6.97 7.07 3hrcA1 HIS 339 HE1 0.02 0.13 0.08 -0.04 7.75 7.94 3hrcA1 PRO 340 HA 0.03 0.13 0.35 -0.51 4.44 4.45 3hrcA1 PRO 340 HB2 -0.09 -0.05 0.04 -0.04 2.28 2.14 3hrcA1 PRO 340 HB3 -0.03 0.02 0.10 -0.04 2.02 2.06 3hrcA1 PRO 340 HG2 -0.21 0.02 0.09 -0.04 2.03 1.89 3hrcA1 PRO 340 HG3 -0.11 0.09 0.11 -0.04 2.03 2.08 3hrcA1 PRO 340 HD2 -1.42 0.06 0.19 -0.04 3.68 2.47 3hrcA1 PRO 340 HD3 -0.30 0.23 0.23 -0.04 3.65 3.77 3hrcA1 PHE 341 H 0.63 0.16 -0.34 -0.55 8.34 8.23 3hrcA1 PHE 341 HA -0.02 -0.03 0.39 -0.75 4.62 4.21 3hrcA1 PHE 341 HB2 0.02 0.08 -0.16 -0.04 3.15 3.06 3hrcA1 PHE 341 HB3 -0.44 0.09 -0.08 -0.04 3.06 2.59 3hrcA1 PHE 341 HD2 -0.47 -0.00 -0.12 -0.04 7.28 6.64 3hrcA1 PHE 341 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 3hrcA1 PHE 341 HZ -0.03 -0.03 -0.10 -0.04 7.32 7.12 3hrcA1 PHE 342 H 0.20 0.63 -0.36 -0.55 8.34 8.26 3hrcA1 PHE 342 HA -0.15 0.02 0.53 -0.75 4.62 4.26 3hrcA1 PHE 342 HB2 0.40 0.37 0.01 -0.04 3.15 3.89 3hrcA1 PHE 342 HB3 0.36 -0.06 0.16 -0.04 3.06 3.47 3hrcA1 PHE 342 HD2 0.18 0.09 -0.02 -0.04 7.28 7.49 3hrcA1 PHE 342 HE2 0.26 0.00 -0.12 -0.04 7.38 7.48 3hrcA1 PHE 342 HZ 0.30 -0.01 -0.15 -0.04 7.32 7.42 3hrcA1 GLU 343 H 0.06 0.37 -0.50 -0.55 8.60 7.98 3hrcA1 GLU 343 HA 0.13 0.12 0.19 -0.75 4.29 3.98 3hrcA1 GLU 343 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 3hrcA1 GLU 343 HB3 0.03 -0.05 -0.03 -0.04 1.99 1.89 3hrcA1 GLU 343 HG2 0.08 0.02 0.02 -0.04 2.34 2.42 3hrcA1 GLU 343 HG3 0.07 0.01 0.08 -0.04 2.34 2.45 3hrcA1 SER 344 H -0.05 0.06 -0.20 -0.55 8.46 7.72 3hrcA1 SER 344 HA -0.03 0.15 0.54 -0.75 4.49 4.40 3hrcA1 SER 344 HB2 -0.07 -0.02 0.09 -0.04 3.95 3.92 3hrcA1 SER 344 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 3hrcA1 VAL 345 H -0.08 0.50 -0.42 -0.55 8.24 7.69 3hrcA1 VAL 345 HA -0.27 -0.04 0.43 -0.75 4.13 3.50 3hrcA1 VAL 345 HB -0.60 0.23 0.10 -0.04 2.12 1.80 3hrcA1 VAL 345 HG13 -1.62 -0.05 -0.33 -0.04 0.97 -1.07 3hrcA1 VAL 345 HG23 -0.27 -0.05 -0.04 -0.04 0.95 0.56 3hrcA1 THR 346 H -0.21 0.16 0.13 -0.55 8.28 7.82 3hrcA1 THR 346 HA -0.04 0.15 0.84 -0.75 4.39 4.59 3hrcA1 THR 346 HB -0.06 -0.01 0.14 -0.04 4.32 4.36 3hrcA1 THR 346 HG23 0.02 -0.04 -0.09 -0.04 1.22 1.07 3hrcA1 TRP 347 H 0.21 0.24 0.03 -0.55 7.97 7.90 3hrcA1 TRP 347 HA -0.01 0.09 0.27 -0.75 4.62 4.21 3hrcA1 TRP 347 HB2 0.00 -0.01 0.06 -0.04 3.23 3.25 3hrcA1 TRP 347 HB3 -0.00 0.02 -0.01 -0.04 3.23 3.19 3hrcA1 TRP 347 HD1 0.01 0.02 0.01 -0.04 7.22 7.21 3hrcA1 TRP 347 HE1 0.02 0.24 0.01 -0.04 10.20 10.43 3hrcA1 TRP 347 HE3 -0.06 -0.03 -0.01 -0.04 7.59 7.45 3hrcA1 TRP 347 HZ2 -0.64 0.13 0.08 -0.04 7.44 6.96 3hrcA1 TRP 347 HZ3 -0.22 0.12 0.08 -0.04 7.13 7.07 3hrcA1 TRP 347 HH2 -1.17 -0.03 -0.01 -0.04 7.19 5.94 3hrcA1 GLU 348 H 0.17 0.04 -0.15 -0.55 8.60 8.11 3hrcA1 GLU 348 HA 0.12 0.07 0.27 -0.75 4.29 4.00 3hrcA1 ASN 349 H 0.03 0.13 -0.16 -0.55 8.53 7.98 3hrcA1 ASN 349 HA 0.04 0.23 0.88 -0.75 4.76 5.15 3hrcA1 LEU 350 H 0.10 0.46 -0.26 -0.55 8.37 8.12 3hrcA1 LEU 350 HA 0.06 0.07 0.36 -0.75 4.35 4.08 3hrcA1 LEU 350 HB2 0.22 0.07 0.10 -0.04 1.64 1.99 3hrcA1 LEU 350 HB3 0.24 -0.01 -0.08 -0.04 1.64 1.74 3hrcA1 LEU 350 HG -0.11 0.15 0.01 -0.04 1.64 1.65 3hrcA1 LEU 350 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.55 3hrcA1 LEU 350 HD23 -0.38 -0.02 -0.01 -0.04 0.89 0.44 3hrcA1 HIS 351 H 0.13 0.11 -0.18 -0.55 8.41 7.93 3hrcA1 HIS 351 HA -0.15 0.11 0.33 -0.75 4.63 4.17 3hrcA1 HIS 351 HB2 -0.42 0.04 0.09 -0.04 3.26 2.94 3hrcA1 HIS 351 HB3 -0.83 -0.04 0.05 -0.04 3.20 2.33 3hrcA1 HIS 351 HD2 -0.22 0.00 -0.06 -0.04 6.97 6.65 3hrcA1 HIS 351 HE1 -0.16 0.02 -0.01 -0.04 7.75 7.55 3hrcA1 GLN 352 H -0.29 0.27 -0.61 -0.55 8.47 7.30 3hrcA1 GLN 352 HA -0.24 0.18 0.82 -0.75 4.36 4.37 3hrcA1 GLN 352 HB2 -0.31 0.01 0.02 -0.04 2.15 1.83 3hrcA1 GLN 352 HB3 -0.16 -0.03 0.07 -0.04 2.02 1.85 3hrcA1 GLN 353 H 0.08 0.31 -0.12 -0.55 8.47 8.20 3hrcA1 GLN 353 HA 0.03 0.01 0.61 -0.75 4.36 4.25 3hrcA1 GLN 353 HB2 0.28 0.12 0.08 -0.04 2.15 2.59 3hrcA1 GLN 353 HB3 0.10 -0.02 -0.01 -0.04 2.02 2.06 3hrcA1 GLN 353 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 3hrcA1 GLN 353 HG3 0.03 0.19 -0.04 -0.04 2.39 2.53 3hrcA1 GLN 353 HE21 -0.06 0.48 0.00 -0.04 6.97 7.35 3hrcA1 GLN 353 HE22 0.01 -0.16 -0.55 -0.04 7.69 6.94 3hrcA1 THR 354 H -0.02 0.05 0.10 -0.55 8.28 7.86 3hrcA1 THR 354 HA -0.05 0.18 0.57 -0.75 4.39 4.34 3hrcA1 THR 354 HB -0.10 -0.09 0.12 -0.04 4.32 4.21 3hrcA1 THR 354 HG23 -0.11 0.04 -0.08 -0.04 1.22 1.03 3hrcA1 PRO 355 HA -1.70 0.03 0.33 -0.51 4.44 2.59 3hrcA1 PRO 355 HB2 -0.37 -0.02 -0.05 -0.04 2.28 1.81 3hrcA1 PRO 355 HB3 -0.72 -0.01 0.04 -0.04 2.02 1.29 3hrcA1 PRO 355 HG2 -0.50 0.13 -0.11 -0.04 2.03 1.51 3hrcA1 PRO 355 HG3 -0.66 0.01 -0.06 -0.04 2.03 1.28 3hrcA1 PRO 355 HD2 -0.25 0.05 0.17 -0.04 3.68 3.61 3hrcA1 PRO 355 HD3 -0.22 0.27 0.27 -0.04 3.65 3.93 3hrcA1 PRO 356 HA -0.25 0.05 0.52 -0.51 4.44 4.26 3hrcA1 PRO 356 HB2 -0.18 -0.03 -0.12 -0.04 2.28 1.92 3hrcA1 PRO 356 HB3 -0.22 0.02 0.03 -0.04 2.02 1.81 3hrcA1 PRO 356 HG2 -0.24 -0.01 -0.03 -0.04 2.03 1.70 3hrcA1 PRO 356 HG3 -0.21 0.04 -0.19 -0.04 2.03 1.62 3hrcA1 PRO 356 HD2 -1.70 0.09 0.17 -0.04 3.68 2.20 3hrcA1 PRO 356 HD3 -0.91 0.15 0.12 -0.04 3.65 2.97 3hrcA1 LYS 357 H -0.15 0.07 0.12 -0.55 8.42 7.91 3hrcA1 LYS 357 HA -0.13 0.18 0.47 -0.75 4.32 4.08 3hrcA1 LEU 358 H -0.15 0.28 0.09 -0.55 8.37 8.04 3hrcA1 LEU 358 HA -0.24 0.03 0.60 -0.75 4.35 3.99 3hrcA1 LEU 358 HB2 -0.18 0.02 0.21 -0.04 1.64 1.65 3hrcA1 LEU 358 HB3 -0.33 0.05 0.04 -0.04 1.64 1.36 3hrcA1 LEU 358 HG -0.28 0.11 0.02 -0.04 1.64 1.44 3hrcA1 LEU 358 HD13 -0.57 0.01 -0.02 -0.04 0.93 0.31 3hrcA1 LEU 358 HD23 -0.99 -0.01 -0.07 -0.04 0.89 -0.22 3hrcA1 THR 359 H -0.09 0.27 0.03 -0.55 8.28 7.94