============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 2 1.000 -13.248 9.625 -11.843 -99.200 -91.000 PHE 3 1.000 -10.012 16.545 -17.162 -99.200 -91.000 PHE 16 1.000 -5.420 32.951 -11.537 -99.200 -91.000 TYR 18 0.840 -3.034 22.645 -16.353 -99.200 -91.000 TYR 19 0.840 -7.531 24.501 -16.731 -99.200 -91.000 HIS 20 0.900 -1.686 31.564 -16.169 -99.200 -91.000 PHE 26 1.000 -10.979 27.967 -19.754 -99.200 -91.000 TYR 30 0.840 -10.192 21.788 -21.512 -99.200 -91.000 HIS 36 0.900 -19.547 17.785 -29.367 -99.200 -91.000 TRP 40 1.040 -13.327 17.571 -34.414 -99.200 -91.000 TRP6 40 1.020 -12.648 19.782 -33.910 -99.200 -91.000 PHE 42 1.000 -6.988 16.431 -33.617 -99.200 -91.000 TRP 53 1.040 -14.566 21.201 -42.785 -99.200 -91.000 TRP6 53 1.020 -16.828 20.539 -42.611 -99.200 -91.000 TYR 59 0.840 -12.665 28.582 -36.084 -99.200 -91.000 PHE 74 1.000 0.226 29.295 -26.574 -99.200 -91.000 TYR 83 0.840 2.661 25.387 -29.390 -99.200 -91.000 TYR 84 0.840 6.690 18.905 -25.603 -99.200 -91.000 PHE 94 1.000 -2.671 24.439 -28.850 -99.200 -91.000 TYR 101 0.840 -7.324 29.506 -22.245 -99.200 -91.000 HIS 118 0.900 -10.709 36.169 -28.275 -99.200 -91.000 HIS 122 0.900 -4.917 33.679 -22.025 -99.200 -91.000 HIS 138 0.900 -3.179 68.794 -42.110 -99.200 -91.000 TYR 154 0.840 -0.615 47.364 -39.965 -99.200 -91.000 TYR 160 0.840 7.478 42.462 -41.324 -99.200 -91.000 TYR 180 0.840 8.432 55.276 -41.343 -99.200 -91.000 PHE 188 1.000 4.112 35.516 -33.951 -99.200 -91.000 TYR 198 0.840 -0.368 39.278 -50.853 -99.200 -91.000 PHE 205 1.000 4.163 32.373 -47.805 -99.200 -91.000 TYR 211 0.840 -13.762 33.087 -45.303 -99.200 -91.000 TYR 215 0.840 -17.946 38.585 -41.411 -99.200 -91.000 HIS 219 0.900 -12.557 24.708 -46.568 -99.200 -91.000 TYR 220 0.840 -10.325 31.170 -42.138 -99.200 -91.000 HIS 222 0.900 -1.044 27.112 -42.620 -99.200 -91.000 TYR 230 0.840 4.707 20.882 -48.952 -99.200 -91.000 HIS 236 0.900 -9.107 16.643 -48.528 -99.200 -91.000 TYR 243 0.840 -3.314 30.247 -53.037 -99.200 -91.000 PHE 251 1.000 0.142 33.583 -39.129 -99.200 -91.000 TYR 252 0.840 5.125 38.511 -43.985 -99.200 -91.000 TYR 257 0.840 12.701 46.552 -40.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mj5B1 THR 55 HA -0.38 -0.03 0.09 -0.75 4.39 3.30 3mj5B1 THR 55 HB -0.78 -0.00 -0.02 -0.04 4.32 3.48 3mj5B1 THR 55 HG23 -0.27 -0.00 0.07 -0.04 1.22 0.97 3mj5B1 PHE 56 H -0.18 0.27 0.02 -0.55 8.34 7.89 3mj5B1 PHE 56 HA -0.05 0.13 0.92 -0.75 4.62 4.86 3mj5B1 PHE 56 HB2 -0.02 -0.04 0.10 -0.04 3.15 3.14 3mj5B1 PHE 56 HB3 0.00 0.03 0.03 -0.04 3.06 3.09 3mj5B1 PHE 56 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.21 3mj5B1 PHE 56 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.27 3mj5B1 PHE 56 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.20 3mj5B1 PHE 57 H 0.04 0.13 0.06 -0.55 8.34 8.02 3mj5B1 PHE 57 HA 0.07 0.04 0.50 -0.75 4.62 4.47 3mj5B1 PHE 57 HB2 0.02 -0.02 -0.01 -0.04 3.15 3.09 3mj5B1 PHE 57 HB3 0.06 0.01 0.04 -0.04 3.06 3.13 3mj5B1 PHE 57 HD2 0.07 -0.00 0.03 -0.04 7.28 7.33 3mj5B1 PHE 57 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 3mj5B1 PHE 57 HZ 0.02 0.00 -0.04 -0.04 7.32 7.25 3mj5B1 VAL 58 H 0.19 0.24 0.21 -0.55 8.24 8.33 3mj5B1 VAL 58 HA 0.10 0.10 0.56 -0.75 4.13 4.14 3mj5B1 VAL 58 HB 0.05 -0.05 0.14 -0.04 2.12 2.22 3mj5B1 VAL 58 HG13 0.08 0.05 -0.20 -0.04 0.97 0.86 3mj5B1 VAL 58 HG23 0.07 0.02 -0.04 -0.04 0.95 0.95 3mj5B1 LEU 59 H 0.05 0.10 0.10 -0.55 8.37 8.07 3mj5B1 LEU 59 HA 0.06 0.11 0.59 -0.75 4.35 4.36 3mj5B1 LEU 59 HB2 0.03 -0.04 0.02 -0.04 1.64 1.62 3mj5B1 LEU 59 HB3 0.04 0.09 0.08 -0.04 1.64 1.80 3mj5B1 LEU 59 HG 0.02 -0.00 0.04 -0.04 1.64 1.66 3mj5B1 LEU 59 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 3mj5B1 LEU 59 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 3mj5B1 PRO 60 HA 0.06 0.10 0.73 -0.51 4.44 4.81 3mj5B1 PRO 60 HB2 0.07 0.01 -0.01 -0.04 2.28 2.31 3mj5B1 PRO 60 HB3 0.10 0.05 -0.29 -0.04 2.02 1.83 3mj5B1 PRO 60 HG2 0.08 0.07 0.10 -0.04 2.03 2.23 3mj5B1 PRO 60 HG3 0.10 0.05 0.03 -0.04 2.03 2.17 3mj5B1 PRO 60 HD2 0.05 0.12 0.13 -0.04 3.68 3.95 3mj5B1 PRO 60 HD3 0.06 0.07 0.23 -0.04 3.65 3.97 3mj5B1 SER 61 H 0.03 0.16 0.06 -0.55 8.46 8.17 3mj5B1 SER 61 HA 0.02 0.15 0.55 -0.75 4.49 4.46 3mj5B1 SER 61 HB2 0.01 0.03 0.01 -0.04 3.95 3.97 3mj5B1 SER 61 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 3mj5B1 ASP 62 H 0.02 0.04 0.10 -0.55 8.40 8.02 3mj5B1 ASP 62 HA 0.02 0.15 0.45 -0.75 4.63 4.49 3mj5B1 ASP 62 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 3mj5B1 ASP 62 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 3mj5B1 ASP 63 H 0.02 0.16 0.16 -0.55 8.40 8.18 3mj5B1 ASP 63 HA 0.02 0.16 0.24 -0.75 4.63 4.30 3mj5B1 ASP 63 HB2 0.01 -0.05 0.17 -0.04 2.71 2.80 3mj5B1 ASP 63 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 3mj5B1 THR 64 H 0.02 0.08 -0.09 -0.55 8.28 7.74 3mj5B1 THR 64 HA 0.03 0.10 0.37 -0.75 4.39 4.14 3mj5B1 THR 64 HB 0.02 -0.11 0.06 -0.04 4.32 4.26 3mj5B1 THR 64 HG23 0.02 0.03 -0.13 -0.04 1.22 1.11 3mj5B1 LEU 65 H 0.04 0.08 -0.22 -0.55 8.37 7.72 3mj5B1 LEU 65 HA 0.06 0.04 0.30 -0.75 4.35 4.00 3mj5B1 LEU 65 HB2 0.05 0.03 -0.01 -0.04 1.64 1.67 3mj5B1 LEU 65 HB3 0.07 0.07 -0.01 -0.04 1.64 1.72 3mj5B1 LEU 65 HG 0.03 -0.11 0.05 -0.04 1.64 1.57 3mj5B1 LEU 65 HD13 0.03 0.00 0.07 -0.04 0.93 0.99 3mj5B1 LEU 65 HD23 0.04 0.03 -0.00 -0.04 0.89 0.92 3mj5B1 ARG 66 H 0.06 0.46 -0.32 -0.55 8.46 8.10 3mj5B1 ARG 66 HA 0.10 -0.01 0.38 -0.75 4.34 4.05 3mj5B1 ARG 66 HB2 0.04 0.18 -0.07 -0.04 1.90 2.01 3mj5B1 ARG 66 HB3 0.04 0.03 0.06 -0.04 1.80 1.89 3mj5B1 ARG 66 HG2 0.04 -0.06 -0.04 -0.04 1.67 1.57 3mj5B1 ARG 66 HG3 0.05 0.01 0.09 -0.04 1.67 1.78 3mj5B1 ARG 66 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 3mj5B1 ARG 66 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3mj5B1 SER 67 H 0.07 0.73 -0.07 -0.55 8.46 8.64 3mj5B1 SER 67 HA 0.15 0.03 0.60 -0.75 4.49 4.50 3mj5B1 SER 67 HB2 0.06 -0.06 0.07 -0.04 3.95 3.98 3mj5B1 SER 67 HB3 0.06 0.13 0.15 -0.04 3.93 4.24 3mj5B1 GLU 68 H 0.09 0.55 -0.05 -0.55 8.60 8.65 3mj5B1 GLU 68 HA 0.08 0.03 0.45 -0.75 4.29 4.10 3mj5B1 GLU 68 HB2 0.07 0.05 0.12 -0.04 2.09 2.29 3mj5B1 GLU 68 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 3mj5B1 GLU 68 HG2 0.05 -0.04 -0.01 -0.04 2.34 2.29 3mj5B1 GLU 68 HG3 0.05 0.22 -0.24 -0.04 2.34 2.33 3mj5B1 ALA 69 H 0.17 0.66 -0.05 -0.55 8.40 8.63 3mj5B1 ALA 69 HA 0.37 -0.00 0.40 -0.75 4.34 4.36 3mj5B1 ALA 69 HB3 0.26 0.02 0.10 -0.04 1.41 1.75 3mj5B1 PHE 70 H 0.31 0.55 -0.00 -0.55 8.34 8.64 3mj5B1 PHE 70 HA 0.12 -0.07 0.50 -0.75 4.62 4.42 3mj5B1 PHE 70 HB2 0.06 0.06 0.17 -0.04 3.15 3.40 3mj5B1 PHE 70 HB3 0.07 0.10 0.15 -0.04 3.06 3.34 3mj5B1 PHE 70 HD2 0.03 0.10 -0.12 -0.04 7.28 7.25 3mj5B1 PHE 70 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 3mj5B1 PHE 70 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 3mj5B1 GLU 71 H 0.18 0.40 -0.43 -0.55 8.60 8.21 3mj5B1 GLU 71 HA -0.08 0.04 0.44 -0.75 4.29 3.93 3mj5B1 GLU 71 HB2 0.13 0.26 0.23 -0.04 2.09 2.66 3mj5B1 GLU 71 HB3 0.09 -0.00 0.03 -0.04 1.99 2.06 3mj5B1 GLU 71 HG2 0.08 -0.05 0.03 -0.04 2.34 2.36 3mj5B1 GLU 71 HG3 0.07 -0.01 0.08 -0.04 2.34 2.43 3mj5B1 TYR 72 H 0.14 0.47 -0.01 -0.55 8.29 8.35 3mj5B1 TYR 72 HA -0.19 0.02 0.51 -0.75 4.56 4.15 3mj5B1 TYR 72 HB2 -0.16 0.12 0.16 -0.04 3.06 3.14 3mj5B1 TYR 72 HB3 -0.53 0.04 0.17 -0.04 2.98 2.62 3mj5B1 TYR 72 HD2 -1.01 0.03 -0.04 -0.04 7.15 6.08 3mj5B1 TYR 72 HE2 -0.12 0.02 -0.08 -0.04 6.85 6.62 3mj5B1 TYR 73 H 0.08 0.69 0.05 -0.55 8.29 8.56 3mj5B1 TYR 73 HA -0.19 0.01 0.56 -0.75 4.56 4.17 3mj5B1 TYR 73 HB2 -0.16 0.05 -0.03 -0.04 3.06 2.88 3mj5B1 TYR 73 HB3 -0.51 -0.03 -0.03 -0.04 2.98 2.37 3mj5B1 TYR 73 HD2 0.05 0.07 0.02 -0.04 7.15 7.25 3mj5B1 TYR 73 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.93 3mj5B1 HIS 74 H -0.05 0.33 -0.08 -0.55 8.41 8.06 3mj5B1 HIS 74 HA -0.76 0.22 0.41 -0.75 4.63 3.75 3mj5B1 HIS 74 HB2 -0.11 0.16 -0.14 -0.04 3.26 3.13 3mj5B1 HIS 74 HB3 -0.05 -0.06 0.27 -0.04 3.20 3.32 3mj5B1 HIS 74 HD2 0.00 -0.04 -0.05 -0.04 6.97 6.84 3mj5B1 HIS 74 HE1 -0.12 0.01 0.10 -0.04 7.75 7.69 3mj5B1 THR 75 H 0.12 0.21 0.07 -0.55 8.28 8.13 3mj5B1 THR 75 HA 0.15 0.19 0.82 -0.75 4.39 4.79 3mj5B1 THR 75 HB -0.27 0.23 -0.23 -0.04 4.32 4.02 3mj5B1 THR 75 HG23 -0.56 -0.02 -0.21 -0.04 1.22 0.39 3mj5B1 LEU 76 H 0.12 0.17 0.17 -0.55 8.37 8.28 3mj5B1 LEU 76 HA 0.10 0.24 0.87 -0.75 4.35 4.80 3mj5B1 LEU 76 HB2 0.06 0.01 0.09 -0.04 1.64 1.75 3mj5B1 LEU 76 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 3mj5B1 LEU 76 HG 0.09 -0.01 -0.14 -0.04 1.64 1.54 3mj5B1 LEU 76 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 3mj5B1 LEU 76 HD23 -0.21 0.03 -0.00 -0.04 0.89 0.66 3mj5B1 ASP 77 H 0.06 0.05 -0.02 -0.55 8.40 7.94 3mj5B1 ASP 77 HA 0.06 0.05 0.39 -0.75 4.63 4.37 3mj5B1 ASP 77 HB2 0.09 0.08 0.15 -0.04 2.71 2.99 3mj5B1 ASP 77 HB3 0.15 -0.03 0.14 -0.04 2.70 2.91 3mj5B1 GLU 78 H 0.04 0.20 0.27 -0.55 8.60 8.56 3mj5B1 GLU 78 HA 0.05 0.13 0.44 -0.75 4.29 4.15 3mj5B1 GLU 78 HB2 0.03 -0.02 0.18 -0.04 2.09 2.24 3mj5B1 GLU 78 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 3mj5B1 GLU 78 HG2 0.03 -0.00 0.08 -0.04 2.34 2.40 3mj5B1 GLU 78 HG3 0.03 0.09 0.09 -0.04 2.34 2.51 3mj5B1 SER 79 H 0.04 0.07 -0.19 -0.55 8.46 7.84 3mj5B1 SER 79 HA 0.01 0.14 0.62 -0.75 4.49 4.50 3mj5B1 SER 79 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 3mj5B1 SER 79 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 3mj5B1 PHE 80 H 0.15 0.37 -0.45 -0.55 8.34 7.85 3mj5B1 PHE 80 HA -0.12 0.08 0.13 -0.75 4.62 3.95 3mj5B1 PHE 80 HB2 -0.10 -0.04 0.07 -0.04 3.15 3.03 3mj5B1 PHE 80 HB3 -0.13 0.04 0.06 -0.04 3.06 2.98 3mj5B1 PHE 80 HD2 -0.33 -0.00 -0.21 -0.04 7.28 6.70 3mj5B1 PHE 80 HE2 -0.99 0.02 -0.18 -0.04 7.38 6.19 3mj5B1 PHE 80 HZ -1.28 0.02 -0.04 -0.04 7.32 5.98 3mj5B1 LEU 81 H 0.13 0.22 -0.17 -0.55 8.37 7.99 3mj5B1 LEU 81 HA -0.02 0.04 0.33 -0.75 4.35 3.94 3mj5B1 LEU 81 HB2 0.04 0.06 0.08 -0.04 1.64 1.78 3mj5B1 LEU 81 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 3mj5B1 LEU 81 HG 0.02 -0.02 -0.09 -0.04 1.64 1.51 3mj5B1 LEU 81 HD13 -0.13 -0.01 -0.00 -0.04 0.93 0.74 3mj5B1 LEU 81 HD23 0.09 0.01 -0.00 -0.04 0.89 0.95 3mj5B1 GLY 82 H -0.04 0.18 -0.18 -0.55 8.43 7.84 3mj5B1 GLY 82 HA2 -0.08 0.00 0.40 -0.51 4.01 3.82 3mj5B1 GLY 82 HA3 -0.06 0.06 0.28 -0.51 4.01 3.78 3mj5B1 ARG 83 H -0.16 0.53 -0.25 -0.55 8.46 8.03 3mj5B1 ARG 83 HA -0.13 0.03 0.57 -0.75 4.34 4.06 3mj5B1 ARG 83 HB2 -0.30 0.09 0.07 -0.04 1.90 1.72 3mj5B1 ARG 83 HB3 -0.18 0.01 0.03 -0.04 1.80 1.63 3mj5B1 ARG 83 HG2 -0.09 -0.04 -0.05 -0.04 1.67 1.45 3mj5B1 ARG 83 HG3 -0.10 0.17 -0.03 -0.04 1.67 1.68 3mj5B1 ARG 83 HD2 -0.09 0.05 -0.07 -0.04 3.22 3.07 3mj5B1 ARG 83 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.01 3mj5B1 TYR 84 H -0.27 0.50 -0.08 -0.55 8.29 7.89 3mj5B1 TYR 84 HA -0.36 0.13 0.61 -0.75 4.56 4.19 3mj5B1 TYR 84 HB2 -0.78 0.01 0.06 -0.04 3.06 2.31 3mj5B1 TYR 84 HB3 -0.45 0.11 0.20 -0.04 2.98 2.79 3mj5B1 TYR 84 HD2 -0.23 0.03 -0.14 -0.04 7.15 6.77 3mj5B1 TYR 84 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 3mj5B1 MET 85 H -0.31 0.54 0.10 -0.55 8.47 8.25 3mj5B1 MET 85 HA -0.57 0.01 0.44 -0.75 4.52 3.65 3mj5B1 MET 85 HB2 -0.19 0.06 0.08 -0.04 2.15 2.06 3mj5B1 MET 85 HB3 -0.20 0.01 -0.07 -0.04 2.03 1.73 3mj5B1 MET 85 HG2 -0.24 0.08 -0.03 -0.04 2.63 2.40 3mj5B1 MET 85 HG3 -0.15 0.00 -0.07 -0.04 2.56 2.29 3mj5B1 MET 85 HE3 -0.67 0.01 -0.03 -0.04 2.10 1.37 3mj5B1 SER 86 H -0.17 0.42 -0.41 -0.55 8.46 7.76 3mj5B1 SER 86 HA -0.07 0.00 0.38 -0.75 4.49 4.04 3mj5B1 SER 86 HB2 -0.08 0.27 0.21 -0.04 3.95 4.31 3mj5B1 SER 86 HB3 -0.10 0.08 0.17 -0.04 3.93 4.04 3mj5B1 ALA 87 H -0.13 0.53 -0.13 -0.55 8.40 8.13 3mj5B1 ALA 87 HA -0.09 -0.05 0.59 -0.75 4.34 4.04 3mj5B1 ALA 87 HB3 -0.12 0.02 0.20 -0.04 1.41 1.48 3mj5B1 LEU 88 H -0.28 1.09 0.04 -0.55 8.37 8.67 3mj5B1 LEU 88 HA -0.22 -0.07 0.29 -0.75 4.35 3.59 3mj5B1 LEU 88 HB2 -0.53 0.00 0.02 -0.04 1.64 1.08 3mj5B1 LEU 88 HB3 -0.47 0.06 0.10 -0.04 1.64 1.29 3mj5B1 LEU 88 HG -0.22 0.03 -0.22 -0.04 1.64 1.19 3mj5B1 LEU 88 HD13 -0.11 -0.03 -0.11 -0.04 0.93 0.63 3mj5B1 LEU 88 HD23 -0.37 -0.00 -0.07 -0.04 0.89 0.40 3mj5B1 ASN 89 H -0.19 0.61 -0.30 -0.55 8.53 8.11 3mj5B1 ASN 89 HA -0.17 -0.01 0.34 -0.75 4.76 4.17 3mj5B1 ASN 89 HB2 -0.16 0.08 0.12 -0.04 2.88 2.88 3mj5B1 ASN 89 HB3 -0.22 0.09 0.06 -0.04 2.79 2.68 3mj5B1 ASN 89 HD21 -0.18 -0.04 -0.02 -0.04 7.03 6.75 3mj5B1 ASN 89 HD22 -0.30 0.02 -0.06 -0.04 7.74 7.36 3mj5B1 HIS 90 H -0.09 0.43 -0.28 -0.55 8.41 7.92 3mj5B1 HIS 90 HA -0.16 0.12 0.65 -0.75 4.63 4.48 3mj5B1 HIS 90 HB2 -0.26 0.12 0.17 -0.04 3.26 3.26 3mj5B1 HIS 90 HB3 -0.19 -0.09 -0.03 -0.04 3.20 2.85 3mj5B1 HIS 90 HD2 -0.11 0.38 0.11 -0.04 6.97 7.30 3mj5B1 HIS 90 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.64 3mj5B1 THR 91 H -0.37 0.49 0.05 -0.55 8.28 7.90 3mj5B1 THR 91 HA -1.70 0.06 0.42 -0.75 4.39 2.41 3mj5B1 THR 91 HB -0.67 -0.06 0.08 -0.04 4.32 3.64 3mj5B1 THR 91 HG23 -1.03 0.05 -0.04 -0.04 1.22 0.16 3mj5B1 LYS 92 H -0.21 0.54 -0.26 -0.55 8.42 7.94 3mj5B1 LYS 92 HA 0.02 -0.06 0.44 -0.75 4.32 3.97 3mj5B1 LYS 92 HB2 -0.02 -0.06 0.11 -0.04 1.87 1.85 3mj5B1 LYS 92 HB3 -0.09 0.07 0.07 -0.04 1.79 1.79 3mj5B1 LYS 92 HG2 -0.11 0.14 -0.19 -0.04 1.46 1.25 3mj5B1 LYS 92 HG3 -0.04 -0.03 -0.33 -0.04 1.46 1.01 3mj5B1 LYS 92 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.51 3mj5B1 LYS 92 HD3 -0.09 -0.03 -0.05 -0.04 1.68 1.47 3mj5B1 LYS 92 HE2 -0.12 0.46 0.12 -0.04 2.99 3.40 3mj5B1 LYS 92 HE3 -0.07 -0.07 -0.01 -0.04 2.99 2.80 3mj5B1 LYS 93 H -0.19 0.17 -0.85 -0.55 8.42 7.00 3mj5B1 LYS 93 HA 0.02 0.19 0.89 -0.75 4.32 4.67 3mj5B1 LYS 93 HB2 -0.05 0.23 0.09 -0.04 1.87 2.10 3mj5B1 LYS 93 HB3 0.04 -0.09 0.11 -0.04 1.79 1.81 3mj5B1 LYS 93 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3mj5B1 LYS 93 HG3 -0.07 0.00 -0.16 -0.04 1.46 1.20 3mj5B1 LYS 93 HD2 -0.09 0.05 0.08 -0.04 1.69 1.69 3mj5B1 LYS 93 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 3mj5B1 LYS 93 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.85 3mj5B1 LYS 93 HE3 -0.08 0.03 0.01 -0.04 2.99 2.91 3mj5B1 TRP 94 H -0.03 0.30 -0.14 -0.55 7.97 7.56 3mj5B1 TRP 94 HA -0.18 0.06 0.58 -0.75 4.62 4.34 3mj5B1 TRP 94 HB2 -0.40 0.08 0.05 -0.04 3.23 2.91 3mj5B1 TRP 94 HB3 -0.54 -0.03 0.09 -0.04 3.23 2.72 3mj5B1 TRP 94 HD1 -0.11 0.05 -0.15 -0.04 7.22 6.97 3mj5B1 TRP 94 HE1 -0.11 -0.05 -0.14 -0.04 10.20 9.86 3mj5B1 TRP 94 HE3 0.04 0.04 -0.06 -0.04 7.59 7.56 3mj5B1 TRP 94 HZ2 -0.13 -0.05 -0.07 -0.04 7.44 7.15 3mj5B1 TRP 94 HZ3 -0.02 -0.02 -0.08 -0.04 7.13 6.96 3mj5B1 TRP 94 HH2 -0.11 -0.02 -0.07 -0.04 7.19 6.94 3mj5B1 LYS 95 H -0.20 0.12 0.18 -0.55 8.42 7.98 3mj5B1 LYS 95 HA -0.09 0.27 1.03 -0.75 4.32 4.78 3mj5B1 LYS 95 HB2 -0.09 -0.13 0.13 -0.04 1.87 1.74 3mj5B1 LYS 95 HB3 -0.02 0.03 0.01 -0.04 1.79 1.76 3mj5B1 LYS 95 HG2 -0.02 -0.00 -0.10 -0.04 1.46 1.30 3mj5B1 LYS 95 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.38 3mj5B1 LYS 95 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3mj5B1 LYS 95 HD3 0.03 0.11 -0.04 -0.04 1.68 1.73 3mj5B1 LYS 95 HE2 0.03 0.09 -0.09 -0.04 2.99 2.98 3mj5B1 LYS 95 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.88 3mj5B1 PHE 96 H 0.17 0.19 0.05 -0.55 8.34 8.20 3mj5B1 PHE 96 HA 0.05 0.44 1.10 -0.75 4.62 5.45 3mj5B1 PHE 96 HB2 0.06 0.09 0.26 -0.04 3.15 3.51 3mj5B1 PHE 96 HB3 0.05 0.10 0.07 -0.04 3.06 3.24 3mj5B1 PHE 96 HD2 0.10 0.12 -0.10 -0.04 7.28 7.36 3mj5B1 PHE 96 HE2 0.21 0.06 -0.14 -0.04 7.38 7.46 3mj5B1 PHE 96 HZ 0.18 0.06 -0.11 -0.04 7.32 7.40 3mj5B1 PRO 97 HA 0.07 0.05 0.47 -0.51 4.44 4.51 3mj5B1 PRO 97 HB2 0.04 0.13 -0.15 -0.04 2.28 2.26 3mj5B1 PRO 97 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 3mj5B1 PRO 97 HG2 0.02 0.05 -0.23 -0.04 2.03 1.83 3mj5B1 PRO 97 HG3 -0.00 -0.07 -0.17 -0.04 2.03 1.75 3mj5B1 PRO 97 HD2 0.00 0.20 -0.35 -0.04 3.68 3.49 3mj5B1 PRO 97 HD3 -0.04 0.04 -0.40 -0.04 3.65 3.21 3mj5B1 GLN 98 H 0.05 0.09 0.17 -0.55 8.47 8.24 3mj5B1 GLN 98 HA 0.05 0.31 0.66 -0.75 4.36 4.62 3mj5B1 GLN 98 HB2 0.04 -0.07 0.16 -0.04 2.15 2.24 3mj5B1 GLN 98 HB3 0.03 -0.07 -0.07 -0.04 2.02 1.88 3mj5B1 GLN 98 HG2 0.04 0.02 0.03 -0.04 2.40 2.45 3mj5B1 GLN 98 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 3mj5B1 GLN 98 HE21 -0.01 0.10 -0.42 -0.04 6.97 6.60 3mj5B1 GLN 98 HE22 0.01 -0.12 -0.25 -0.04 7.69 7.29 3mj5B1 VAL 99 H 0.04 0.85 0.31 -0.55 8.24 8.90 3mj5B1 VAL 99 HA 0.06 0.12 0.87 -0.75 4.13 4.43 3mj5B1 VAL 99 HB 0.06 -0.00 -0.03 -0.04 2.12 2.10 3mj5B1 VAL 99 HG13 0.08 -0.00 -0.22 -0.04 0.97 0.79 3mj5B1 VAL 99 HG23 0.05 0.08 -0.31 -0.04 0.95 0.73 3mj5B1 GLY 100 H 0.11 0.17 0.05 -0.55 8.43 8.21 3mj5B1 GLY 100 HA2 0.22 0.02 0.25 -0.51 4.01 3.99 3mj5B1 GLY 100 HA3 0.27 0.05 0.32 -0.51 4.01 4.13 3mj5B1 GLY 101 H 0.05 0.03 -0.58 -0.55 8.43 7.38 3mj5B1 GLY 101 HA2 0.01 -0.03 0.19 -0.51 4.01 3.67 3mj5B1 GLY 101 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 3mj5B1 LEU 102 H 0.02 0.62 -0.28 -0.55 8.37 8.18 3mj5B1 LEU 102 HA -0.03 0.22 0.86 -0.75 4.35 4.65 3mj5B1 LEU 102 HB2 0.00 0.04 -0.07 -0.04 1.64 1.56 3mj5B1 LEU 102 HB3 -0.04 0.01 -0.04 -0.04 1.64 1.52 3mj5B1 LEU 102 HG -0.03 0.03 -0.42 -0.04 1.64 1.18 3mj5B1 LEU 102 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.74 3mj5B1 LEU 102 HD23 -0.06 0.03 -0.02 -0.04 0.89 0.80 3mj5B1 THR 103 H -0.01 0.21 0.07 -0.55 8.28 7.99 3mj5B1 THR 103 HA 0.05 0.11 0.65 -0.75 4.39 4.45 3mj5B1 THR 103 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 3mj5B1 THR 103 HG23 0.10 -0.01 -0.26 -0.04 1.22 1.01 3mj5B1 SER 104 H 0.08 0.63 0.13 -0.55 8.46 8.75 3mj5B1 SER 104 HA 0.04 0.12 0.80 -0.75 4.49 4.70 3mj5B1 SER 104 HB2 0.03 -0.04 -0.10 -0.04 3.95 3.80 3mj5B1 SER 104 HB3 0.03 0.12 -0.08 -0.04 3.93 3.96 3mj5B1 ILE 105 H -0.02 0.12 0.12 -0.55 8.25 7.93 3mj5B1 ILE 105 HA -0.14 0.43 1.07 -0.75 4.18 4.79 3mj5B1 ILE 105 HB -0.23 -0.12 -0.06 -0.04 1.89 1.45 3mj5B1 ILE 105 HG12 0.38 0.17 -0.42 -0.04 1.49 1.57 3mj5B1 ILE 105 HG13 0.06 -0.08 -0.18 -0.04 1.21 0.97 3mj5B1 ILE 105 HG23 -0.44 0.03 -0.05 -0.04 0.93 0.43 3mj5B1 ILE 105 HD13 0.17 -0.00 -0.20 -0.04 0.88 0.81 3mj5B1 LYS 106 H -0.23 0.67 0.27 -0.55 8.42 8.58 3mj5B1 LYS 106 HA -0.09 -0.10 0.60 -0.75 4.32 3.97 3mj5B1 LYS 106 HB2 -0.07 0.04 0.12 -0.04 1.87 1.91 3mj5B1 LYS 106 HB3 -0.14 -0.05 0.19 -0.04 1.79 1.75 3mj5B1 LYS 106 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.46 3mj5B1 LYS 106 HG3 -0.01 -0.07 0.11 -0.04 1.46 1.45 3mj5B1 LYS 106 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3mj5B1 LYS 106 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 3mj5B1 LYS 106 HE2 0.06 -0.02 0.04 -0.04 2.99 3.02 3mj5B1 LYS 106 HE3 0.04 -0.00 0.03 -0.04 2.99 3.01 3mj5B1 TRP 107 H 0.06 0.02 0.24 -0.55 7.97 7.74 3mj5B1 TRP 107 HA -0.24 -0.02 0.27 -0.75 4.62 3.88 3mj5B1 TRP 107 HB2 -0.09 0.02 0.16 -0.04 3.23 3.28 3mj5B1 TRP 107 HB3 -0.10 0.03 0.12 -0.04 3.23 3.24 3mj5B1 TRP 107 HD1 0.08 0.03 0.03 -0.04 7.22 7.32 3mj5B1 TRP 107 HE1 0.11 -0.03 0.01 -0.04 10.20 10.25 3mj5B1 TRP 107 HE3 -0.07 0.07 -0.23 -0.04 7.59 7.32 3mj5B1 TRP 107 HZ2 0.02 0.08 0.02 -0.04 7.44 7.53 3mj5B1 TRP 107 HZ3 -0.03 0.07 -0.02 -0.04 7.13 7.11 3mj5B1 TRP 107 HH2 -0.00 0.09 0.00 -0.04 7.19 7.24 3mj5B1 ALA 108 H -1.38 0.13 0.22 -0.55 8.40 6.83 3mj5B1 ALA 108 HA -1.01 0.06 0.33 -0.75 4.34 2.97 3mj5B1 ALA 108 HB3 -0.55 0.07 0.05 -0.04 1.41 0.94 3mj5B1 ASP 109 H -0.58 0.22 0.14 -0.55 8.40 7.63 3mj5B1 ASP 109 HA -0.18 0.11 0.38 -0.75 4.63 4.18 3mj5B1 ASP 109 HB2 -0.02 0.08 -0.40 -0.04 2.71 2.33 3mj5B1 ASP 109 HB3 0.05 -0.12 0.20 -0.04 2.70 2.80 3mj5B1 ASN 110 H -0.96 0.00 -0.35 -0.55 8.53 6.68 3mj5B1 ASN 110 HA 0.22 -0.05 0.29 -0.75 4.76 4.46 3mj5B1 ASN 110 HB2 0.06 0.29 -0.68 -0.04 2.88 2.51 3mj5B1 ASN 110 HB3 0.18 -0.08 0.01 -0.04 2.79 2.85 3mj5B1 ASN 110 HD21 0.15 -0.02 0.07 -0.04 7.03 7.19 3mj5B1 ASN 110 HD22 0.11 0.09 0.06 -0.04 7.74 7.96 3mj5B1 ASN 111 H -0.84 0.49 -0.12 -0.55 8.53 7.50 3mj5B1 ASN 111 HA -0.24 0.15 0.48 -0.75 4.76 4.40 3mj5B1 ASN 111 HB2 -0.81 -0.06 0.10 -0.04 2.88 2.08 3mj5B1 ASN 111 HB3 -1.10 0.14 0.02 -0.04 2.79 1.81 3mj5B1 ASN 111 HD21 -1.18 0.30 -0.07 -0.04 7.03 6.04 3mj5B1 ASN 111 HD22 -2.94 0.00 -0.03 -0.04 7.74 4.73 3mj5B1 CYS 112 H 0.16 0.19 -0.46 -0.55 8.50 7.84 3mj5B1 CYS 112 HA 0.05 0.12 0.43 -0.75 4.58 4.42 3mj5B1 CYS 112 HB2 0.05 0.20 0.22 -0.04 2.97 3.40 3mj5B1 CYS 112 HB3 0.58 0.00 0.14 -0.04 2.97 3.66 3mj5B1 TYR 113 H 0.32 0.24 -0.14 -0.55 8.29 8.15 3mj5B1 TYR 113 HA -0.47 0.08 0.37 -0.75 4.56 3.79 3mj5B1 TYR 113 HB2 -0.35 -0.07 -0.15 -0.04 3.06 2.45 3mj5B1 TYR 113 HB3 0.10 0.09 0.07 -0.04 2.98 3.19 3mj5B1 TYR 113 HD2 -0.01 0.04 -0.19 -0.04 7.15 6.95 3mj5B1 TYR 113 HE2 0.02 0.21 -0.10 -0.04 6.85 6.95 3mj5B1 LEU 114 H -0.71 0.15 -0.34 -0.55 8.37 6.92 3mj5B1 LEU 114 HA -0.40 0.10 0.45 -0.75 4.35 3.75 3mj5B1 LEU 114 HB2 -0.42 0.07 0.05 -0.04 1.64 1.31 3mj5B1 LEU 114 HB3 -0.13 0.03 -0.13 -0.04 1.64 1.37 3mj5B1 LEU 114 HG -1.04 -0.05 -0.13 -0.04 1.64 0.39 3mj5B1 LEU 114 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 3mj5B1 LEU 114 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.67 3mj5B1 SER 115 H -0.19 0.31 -0.37 -0.55 8.46 7.66 3mj5B1 SER 115 HA -0.05 0.11 0.44 -0.75 4.49 4.24 3mj5B1 SER 115 HB2 -0.13 0.10 0.13 -0.04 3.95 4.01 3mj5B1 SER 115 HB3 -0.06 0.19 0.23 -0.04 3.93 4.26 3mj5B1 SER 116 H -0.10 0.39 -0.14 -0.55 8.46 8.07 3mj5B1 SER 116 HA -0.07 0.07 0.36 -0.75 4.49 4.09 3mj5B1 SER 116 HB2 -0.15 0.08 0.02 -0.04 3.95 3.86 3mj5B1 SER 116 HB3 0.09 -0.02 -0.05 -0.04 3.93 3.92 3mj5B1 VAL 117 H -0.11 0.19 -0.64 -0.55 8.24 7.13 3mj5B1 VAL 117 HA -0.04 0.04 0.39 -0.75 4.13 3.77 3mj5B1 VAL 117 HB -0.10 0.07 0.09 -0.04 2.12 2.14 3mj5B1 VAL 117 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.71 3mj5B1 VAL 117 HG23 -0.00 0.05 -0.01 -0.04 0.95 0.95 3mj5B1 LEU 118 H -0.06 0.40 -0.32 -0.55 8.37 7.85 3mj5B1 LEU 118 HA 0.11 0.03 0.33 -0.75 4.35 4.07 3mj5B1 LEU 118 HB2 0.11 -0.07 0.01 -0.04 1.64 1.64 3mj5B1 LEU 118 HB3 0.03 0.06 0.16 -0.04 1.64 1.85 3mj5B1 LEU 118 HG 0.06 0.12 -0.26 -0.04 1.64 1.52 3mj5B1 LEU 118 HD13 0.24 -0.03 -0.09 -0.04 0.93 1.02 3mj5B1 LEU 118 HD23 0.17 -0.04 -0.19 -0.04 0.89 0.79 3mj5B1 LEU 119 H -0.16 0.43 -0.19 -0.55 8.37 7.91 3mj5B1 LEU 119 HA -0.16 0.12 0.28 -0.75 4.35 3.84 3mj5B1 LEU 119 HB2 -0.70 -0.06 0.07 -0.04 1.64 0.92 3mj5B1 LEU 119 HB3 -0.76 -0.02 -0.10 -0.04 1.64 0.72 3mj5B1 LEU 119 HG -0.13 0.10 0.02 -0.04 1.64 1.59 3mj5B1 LEU 119 HD13 -0.11 -0.06 -0.12 -0.04 0.93 0.60 3mj5B1 LEU 119 HD23 -0.07 -0.00 -0.21 -0.04 0.89 0.56 3mj5B1 ALA 120 H -0.26 0.44 -0.29 -0.55 8.40 7.75 3mj5B1 ALA 120 HA -0.23 0.02 0.31 -0.75 4.34 3.70 3mj5B1 ALA 120 HB3 -0.49 0.00 0.01 -0.04 1.41 0.89 3mj5B1 LEU 121 H -0.15 0.46 -0.31 -0.55 8.37 7.83 3mj5B1 LEU 121 HA -0.24 -0.02 0.31 -0.75 4.35 3.64 3mj5B1 LEU 121 HB2 0.05 0.16 0.08 -0.04 1.64 1.89 3mj5B1 LEU 121 HB3 -0.09 -0.02 -0.05 -0.04 1.64 1.44 3mj5B1 LEU 121 HG -0.09 -0.03 -0.01 -0.04 1.64 1.47 3mj5B1 LEU 121 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.91 3mj5B1 LEU 121 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.63 3mj5B1 GLN 122 H -0.06 0.32 -0.58 -0.55 8.47 7.59 3mj5B1 GLN 122 HA 0.08 0.06 0.47 -0.75 4.36 4.21 3mj5B1 GLN 122 HB2 -0.06 0.19 0.11 -0.04 2.15 2.34 3mj5B1 GLN 122 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.00 3mj5B1 GLN 122 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32 3mj5B1 GLN 122 HG3 0.05 0.07 0.00 -0.04 2.39 2.48 3mj5B1 GLN 122 HE21 -0.00 0.33 -0.02 -0.04 6.97 7.24 3mj5B1 GLN 122 HE22 0.01 0.29 -0.30 -0.04 7.69 7.65 3mj5B1 GLN 123 H -0.14 0.43 -0.46 -0.55 8.47 7.76 3mj5B1 GLN 123 HA -0.08 0.14 0.78 -0.75 4.36 4.45 3mj5B1 GLN 123 HB2 -0.14 0.09 0.02 -0.04 2.15 2.08 3mj5B1 GLN 123 HB3 -0.09 -0.09 0.09 -0.04 2.02 1.89 3mj5B1 GLN 123 HG2 -0.07 -0.00 -0.05 -0.04 2.40 2.24 3mj5B1 GLN 123 HG3 -0.08 0.01 -0.30 -0.04 2.39 1.98 3mj5B1 GLN 123 HE21 0.29 -0.19 -0.20 -0.04 6.97 6.82 3mj5B1 GLN 123 HE22 -0.11 0.69 -0.08 -0.04 7.69 8.15 3mj5B1 LEU 124 H -0.15 0.27 -0.24 -0.55 8.37 7.70 3mj5B1 LEU 124 HA -0.17 0.12 0.83 -0.75 4.35 4.37 3mj5B1 LEU 124 HB2 -0.36 0.05 0.00 -0.04 1.64 1.28 3mj5B1 LEU 124 HB3 -0.68 -0.04 -0.16 -0.04 1.64 0.73 3mj5B1 LEU 124 HG -0.49 0.35 -0.16 -0.04 1.64 1.30 3mj5B1 LEU 124 HD13 -0.91 -0.04 -0.21 -0.04 0.93 -0.27 3mj5B1 LEU 124 HD23 -0.51 0.00 -0.18 -0.04 0.89 0.16 3mj5B1 GLU 125 H 0.01 0.19 0.04 -0.55 8.60 8.29 3mj5B1 GLU 125 HA 0.01 0.14 0.66 -0.75 4.29 4.35 3mj5B1 GLU 125 HB2 0.07 0.01 0.23 -0.04 2.09 2.36 3mj5B1 GLU 125 HB3 0.03 -0.04 0.09 -0.04 1.99 2.04 3mj5B1 GLU 125 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 3mj5B1 GLU 125 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.26 3mj5B1 VAL 126 H 0.01 0.50 0.07 -0.55 8.24 8.27 3mj5B1 VAL 126 HA -0.03 0.12 0.74 -0.75 4.13 4.21 3mj5B1 VAL 126 HB -0.32 -0.01 -0.06 -0.04 2.12 1.68 3mj5B1 VAL 126 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.50 3mj5B1 VAL 126 HG23 -0.48 0.03 -0.13 -0.04 0.95 0.33 3mj5B1 LYS 127 H -0.08 0.17 0.14 -0.55 8.42 8.10 3mj5B1 LYS 127 HA 0.01 0.21 0.85 -0.75 4.32 4.64 3mj5B1 LYS 127 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 3mj5B1 LYS 127 HB3 0.03 0.05 0.07 -0.04 1.79 1.89 3mj5B1 LYS 127 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.48 3mj5B1 LYS 127 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.37 3mj5B1 LYS 127 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 3mj5B1 LYS 127 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3mj5B1 LYS 127 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3mj5B1 LYS 127 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3mj5B1 PHE 128 H 0.18 0.16 0.10 -0.55 8.34 8.22 3mj5B1 PHE 128 HA -0.00 0.15 0.99 -0.75 4.62 5.00 3mj5B1 PHE 128 HB2 -0.01 -0.07 -0.03 -0.04 3.15 3.00 3mj5B1 PHE 128 HB3 -0.08 -0.02 0.06 -0.04 3.06 2.98 3mj5B1 PHE 128 HD2 0.02 0.08 -0.22 -0.04 7.28 7.12 3mj5B1 PHE 128 HE2 -0.46 0.05 -0.14 -0.04 7.38 6.79 3mj5B1 PHE 128 HZ -0.13 -0.00 -0.13 -0.04 7.32 7.02 3mj5B1 ASN 129 H 0.15 0.71 0.25 -0.55 8.53 9.08 3mj5B1 ASN 129 HA 0.05 0.10 0.64 -0.75 4.76 4.80 3mj5B1 ASN 129 HB2 0.14 0.11 0.04 -0.04 2.88 3.13 3mj5B1 ASN 129 HB3 0.20 0.00 0.01 -0.04 2.79 2.96 3mj5B1 ASN 129 HD21 0.04 -0.13 -0.05 -0.04 7.03 6.85 3mj5B1 ASN 129 HD22 0.07 0.10 -0.10 -0.04 7.74 7.77 3mj5B1 ALA 130 H -0.10 0.10 -0.02 -0.55 8.40 7.84 3mj5B1 ALA 130 HA -1.12 0.28 0.45 -0.75 4.34 3.20 3mj5B1 ALA 130 HB3 -0.49 0.01 0.08 -0.04 1.41 0.98 3mj5B1 PRO 131 HA -0.18 -0.00 0.28 -0.51 4.44 4.03 3mj5B1 PRO 131 HB2 -0.37 -0.02 0.16 -0.04 2.28 2.01 3mj5B1 PRO 131 HB3 -0.05 -0.03 0.10 -0.04 2.02 1.99 3mj5B1 PRO 131 HG2 -0.04 0.06 0.09 -0.04 2.03 2.11 3mj5B1 PRO 131 HG3 -0.06 -0.00 0.13 -0.04 2.03 2.06 3mj5B1 PRO 131 HD2 -0.48 0.30 0.35 -0.04 3.68 3.80 3mj5B1 PRO 131 HD3 -0.25 0.42 0.43 -0.04 3.65 4.21 3mj5B1 ALA 132 H -0.89 0.75 -0.15 -0.55 8.40 7.56 3mj5B1 ALA 132 HA -0.91 -0.00 0.38 -0.75 4.34 3.06 3mj5B1 ALA 132 HB3 -0.68 -0.01 -0.03 -0.04 1.41 0.65 3mj5B1 LEU 133 H -0.33 0.22 -0.05 -0.55 8.37 7.66 3mj5B1 LEU 133 HA -0.13 -0.01 0.45 -0.75 4.35 3.91 3mj5B1 LEU 133 HB2 -0.37 0.11 0.20 -0.04 1.64 1.53 3mj5B1 LEU 133 HB3 -0.81 -0.02 -0.04 -0.04 1.64 0.73 3mj5B1 LEU 133 HG -0.48 -0.01 0.04 -0.04 1.64 1.15 3mj5B1 LEU 133 HD13 -0.85 0.02 0.03 -0.04 0.93 0.09 3mj5B1 LEU 133 HD23 -0.39 -0.01 -0.04 -0.04 0.89 0.41 3mj5B1 GLN 134 H -0.09 0.54 -0.18 -0.55 8.47 8.21 3mj5B1 GLN 134 HA 0.32 0.00 0.38 -0.75 4.36 4.31 3mj5B1 GLN 134 HB2 0.11 0.08 -0.03 -0.04 2.15 2.27 3mj5B1 GLN 134 HB3 0.01 0.08 -0.02 -0.04 2.02 2.04 3mj5B1 GLN 134 HG2 0.08 0.04 -0.00 -0.04 2.40 2.47 3mj5B1 GLN 134 HG3 0.12 -0.03 0.01 -0.04 2.39 2.45 3mj5B1 GLN 134 HE21 0.12 0.02 0.16 -0.04 6.97 7.24 3mj5B1 GLN 134 HE22 0.11 0.03 0.06 -0.04 7.69 7.84 3mj5B1 GLU 135 H -0.07 0.54 -0.32 -0.55 8.60 8.20 3mj5B1 GLU 135 HA -0.01 0.05 0.49 -0.75 4.29 4.06 3mj5B1 GLU 135 HB2 -0.02 0.15 0.19 -0.04 2.09 2.37 3mj5B1 GLU 135 HB3 0.03 -0.08 -0.02 -0.04 1.99 1.88 3mj5B1 GLU 135 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 3mj5B1 GLU 135 HG3 -0.03 0.22 0.07 -0.04 2.34 2.55 3mj5B1 ALA 136 H 0.02 0.68 0.03 -0.55 8.40 8.58 3mj5B1 ALA 136 HA 0.06 0.00 0.47 -0.75 4.34 4.12 3mj5B1 ALA 136 HB3 0.25 -0.02 0.01 -0.04 1.41 1.62 3mj5B1 TYR 137 H -0.02 0.56 -0.28 -0.55 8.29 8.00 3mj5B1 TYR 137 HA -1.46 -0.02 0.35 -0.75 4.56 2.68 3mj5B1 TYR 137 HB2 -0.56 -0.02 0.06 -0.04 3.06 2.49 3mj5B1 TYR 137 HB3 -0.08 0.08 0.16 -0.04 2.98 3.10 3mj5B1 TYR 137 HD2 -0.23 -0.09 0.01 -0.04 7.15 6.80 3mj5B1 TYR 137 HE2 -0.08 0.14 -0.06 -0.04 6.85 6.80 3mj5B1 TYR 138 H 0.01 0.51 -0.09 -0.55 8.29 8.17 3mj5B1 TYR 138 HA -0.39 0.04 0.41 -0.75 4.56 3.87 3mj5B1 TYR 138 HB2 -0.14 0.10 0.20 -0.04 3.06 3.18 3mj5B1 TYR 138 HB3 -0.11 0.06 0.17 -0.04 2.98 3.06 3mj5B1 TYR 138 HD2 -0.10 0.02 -0.22 -0.04 7.15 6.80 3mj5B1 TYR 138 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.70 3mj5B1 ARG 139 H 0.03 0.45 -0.26 -0.55 8.46 8.13 3mj5B1 ARG 139 HA 0.06 0.01 0.45 -0.75 4.34 4.12 3mj5B1 ARG 139 HB2 -0.00 0.09 0.19 -0.04 1.90 2.14 3mj5B1 ARG 139 HB3 -0.02 0.08 0.05 -0.04 1.80 1.87 3mj5B1 ARG 139 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 3mj5B1 ARG 139 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 3mj5B1 ARG 139 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.14 3mj5B1 ARG 139 HD3 0.03 0.02 -0.02 -0.04 3.22 3.20 3mj5B1 ALA 140 H -0.19 0.50 -0.15 -0.55 8.40 8.02 3mj5B1 ALA 140 HA -0.13 -0.10 0.01 -0.75 4.34 3.37 3mj5B1 ALA 140 HB3 -0.18 0.01 0.05 -0.04 1.41 1.26 3mj5B1 ARG 141 H -0.30 0.75 -0.08 -0.55 8.46 8.28 3mj5B1 ARG 141 HA -0.17 -0.01 0.33 -0.75 4.34 3.73 3mj5B1 ARG 141 HB2 -0.51 0.13 0.19 -0.04 1.90 1.67 3mj5B1 ARG 141 HB3 -0.38 -0.04 0.01 -0.04 1.80 1.35 3mj5B1 ARG 141 HG2 -0.27 0.02 0.11 -0.04 1.67 1.48 3mj5B1 ARG 141 HG3 -0.32 -0.05 0.05 -0.04 1.67 1.31 3mj5B1 ARG 141 HD2 -0.53 0.06 0.02 -0.04 3.22 2.74 3mj5B1 ARG 141 HD3 -1.48 -0.04 -0.09 -0.04 3.22 1.57 3mj5B1 ALA 142 H -0.14 0.19 -0.84 -0.55 8.40 7.06 3mj5B1 ALA 142 HA -0.09 0.12 0.69 -0.75 4.34 4.30 3mj5B1 ALA 142 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.43 3mj5B1 GLY 143 H -0.07 0.75 -0.25 -0.55 8.43 8.31 3mj5B1 GLY 143 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 3mj5B1 GLY 143 HA3 -0.00 0.14 0.83 -0.51 4.01 4.46 3mj5B1 ASP 144 H -0.07 0.67 -0.07 -0.55 8.40 8.38 3mj5B1 ASP 144 HA -0.11 0.10 0.80 -0.75 4.63 4.67 3mj5B1 ASP 144 HB2 -0.02 0.04 -0.04 -0.04 2.71 2.65 3mj5B1 ASP 144 HB3 -0.04 0.08 0.11 -0.04 2.70 2.81 3mj5B1 ALA 145 H -0.75 0.24 0.09 -0.55 8.40 7.43 3mj5B1 ALA 145 HA -0.15 0.25 0.79 -0.75 4.34 4.47 3mj5B1 ALA 145 HB3 -0.34 0.04 -0.08 -0.04 1.41 0.99 3mj5B1 ALA 146 H -0.46 0.17 -0.04 -0.55 8.40 7.52 3mj5B1 ALA 146 HA 0.07 0.09 0.30 -0.75 4.34 4.04 3mj5B1 ALA 146 HB3 0.04 0.04 -0.06 -0.04 1.41 1.38 3mj5B1 ASN 147 H -0.01 0.17 -0.20 -0.55 8.53 7.95 3mj5B1 ASN 147 HA 0.12 0.05 0.36 -0.75 4.76 4.53 3mj5B1 ASN 147 HB2 0.08 0.04 0.04 -0.04 2.88 3.01 3mj5B1 ASN 147 HB3 0.16 0.04 -0.17 -0.04 2.79 2.78 3mj5B1 ASN 147 HD21 0.15 0.02 -0.04 -0.04 7.03 7.12 3mj5B1 ASN 147 HD22 0.09 0.02 -0.03 -0.04 7.74 7.78 3mj5B1 PHE 148 H 0.16 0.17 -0.28 -0.55 8.34 7.85 3mj5B1 PHE 148 HA -0.03 0.02 0.30 -0.75 4.62 4.16 3mj5B1 PHE 148 HB2 -0.02 0.15 -0.05 -0.04 3.15 3.20 3mj5B1 PHE 148 HB3 -0.04 0.09 0.05 -0.04 3.06 3.12 3mj5B1 PHE 148 HD2 -0.03 -0.03 -0.10 -0.04 7.28 7.07 3mj5B1 PHE 148 HE2 -0.24 0.04 -0.06 -0.04 7.38 7.07 3mj5B1 PHE 148 HZ -0.23 0.03 -0.09 -0.04 7.32 6.98 3mj5B1 CYS 149 H 0.08 0.66 -0.12 -0.55 8.50 8.58 3mj5B1 CYS 149 HA -0.10 0.01 0.37 -0.75 4.58 4.11 3mj5B1 CYS 149 HB2 0.07 0.13 0.07 -0.04 2.97 3.20 3mj5B1 CYS 149 HB3 0.18 -0.08 -0.08 -0.04 2.97 2.95 3mj5B1 ALA 150 H -0.01 0.59 -0.23 -0.55 8.40 8.20 3mj5B1 ALA 150 HA -0.08 -0.03 0.18 -0.75 4.34 3.65 3mj5B1 ALA 150 HB3 -0.00 0.02 0.01 -0.04 1.41 1.39 3mj5B1 LEU 151 H -0.03 0.54 -0.39 -0.55 8.37 7.94 3mj5B1 LEU 151 HA -0.32 -0.02 0.49 -0.75 4.35 3.75 3mj5B1 LEU 151 HB2 -0.08 0.17 0.14 -0.04 1.64 1.82 3mj5B1 LEU 151 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.49 3mj5B1 LEU 151 HG -0.36 0.02 -0.07 -0.04 1.64 1.19 3mj5B1 LEU 151 HD13 0.02 -0.03 -0.22 -0.04 0.93 0.66 3mj5B1 LEU 151 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 3mj5B1 ILE 152 H -0.22 0.58 -0.11 -0.55 8.25 7.95 3mj5B1 ILE 152 HA -0.09 0.00 0.35 -0.75 4.18 3.70 3mj5B1 ILE 152 HB -0.20 0.11 0.16 -0.04 1.89 1.93 3mj5B1 ILE 152 HG12 -0.43 -0.04 -0.05 -0.04 1.49 0.92 3mj5B1 ILE 152 HG13 -0.78 0.12 0.01 -0.04 1.21 0.52 3mj5B1 ILE 152 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.57 3mj5B1 ILE 152 HD13 -0.71 -0.03 -0.19 -0.04 0.88 -0.08 3mj5B1 LEU 153 H -0.07 0.58 -0.18 -0.55 8.37 8.16 3mj5B1 LEU 153 HA 0.00 -0.04 0.35 -0.75 4.35 3.91 3mj5B1 LEU 153 HB2 -0.07 0.11 0.07 -0.04 1.64 1.71 3mj5B1 LEU 153 HB3 -0.05 0.17 -0.10 -0.04 1.64 1.62 3mj5B1 LEU 153 HG 0.00 0.08 -0.09 -0.04 1.64 1.59 3mj5B1 LEU 153 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 3mj5B1 LEU 153 HD23 0.11 -0.03 -0.29 -0.04 0.89 0.64 3mj5B1 ALA 154 H -0.18 0.43 -0.22 -0.55 8.40 7.89 3mj5B1 ALA 154 HA -0.32 0.01 0.47 -0.75 4.34 3.74 3mj5B1 ALA 154 HB3 -0.93 0.00 0.08 -0.04 1.41 0.53 3mj5B1 TYR 155 H -0.06 0.79 0.04 -0.55 8.29 8.50 3mj5B1 TYR 155 HA 0.19 -0.01 0.42 -0.75 4.56 4.40 3mj5B1 TYR 155 HB2 -0.05 0.04 0.02 -0.04 3.06 3.04 3mj5B1 TYR 155 HB3 0.05 0.02 0.03 -0.04 2.98 3.04 3mj5B1 TYR 155 HD2 -0.14 0.05 -0.04 -0.04 7.15 6.98 3mj5B1 TYR 155 HE2 -0.31 0.04 -0.01 -0.04 6.85 6.52 3mj5B1 SER 156 H -0.01 0.32 -0.59 -0.55 8.46 7.63 3mj5B1 SER 156 HA -0.50 0.20 0.95 -0.75 4.49 4.38 3mj5B1 SER 156 HB2 -0.01 -0.10 0.07 -0.04 3.95 3.87 3mj5B1 SER 156 HB3 0.08 -0.02 -0.06 -0.04 3.93 3.89 3mj5B1 ASN 157 H -0.09 0.42 -0.25 -0.55 8.53 8.07 3mj5B1 ASN 157 HA -0.08 0.04 0.35 -0.75 4.76 4.32 3mj5B1 ASN 157 HB2 -0.09 0.09 -0.29 -0.04 2.88 2.54 3mj5B1 ASN 157 HB3 -0.04 -0.07 0.23 -0.04 2.79 2.87 3mj5B1 ASN 157 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.88 3mj5B1 ASN 157 HD22 -0.06 0.04 -0.20 -0.04 7.74 7.48 3mj5B1 LYS 158 H -0.04 0.63 0.03 -0.55 8.42 8.48 3mj5B1 LYS 158 HA 0.00 0.17 0.89 -0.75 4.32 4.62 3mj5B1 LYS 158 HB2 0.09 -0.07 -0.13 -0.04 1.87 1.71 3mj5B1 LYS 158 HB3 0.09 -0.01 -0.02 -0.04 1.79 1.80 3mj5B1 LYS 158 HG2 0.01 0.18 -0.56 -0.04 1.46 1.05 3mj5B1 LYS 158 HG3 0.13 -0.11 -0.17 -0.04 1.46 1.28 3mj5B1 LYS 158 HD2 0.01 0.14 -0.09 -0.04 1.69 1.70 3mj5B1 LYS 158 HD3 0.02 -0.08 -0.08 -0.04 1.68 1.50 3mj5B1 LYS 158 HE2 -0.09 -0.15 -0.11 -0.04 2.99 2.59 3mj5B1 LYS 158 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 3mj5B1 THR 159 H 0.02 0.21 0.12 -0.55 8.28 8.09 3mj5B1 THR 159 HA -0.04 0.17 0.88 -0.75 4.39 4.65 3mj5B1 THR 159 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 3mj5B1 THR 159 HG23 -0.06 0.11 -0.08 -0.04 1.22 1.14 3mj5B1 VAL 160 H -0.08 0.13 0.13 -0.55 8.24 7.87 3mj5B1 VAL 160 HA 0.10 0.05 0.40 -0.75 4.13 3.93 3mj5B1 VAL 160 HB -0.31 0.01 0.09 -0.04 2.12 1.87 3mj5B1 VAL 160 HG13 0.11 0.01 -0.06 -0.04 0.97 0.99 3mj5B1 VAL 160 HG23 -0.13 0.01 0.09 -0.04 0.95 0.87 3mj5B1 GLY 161 H 0.10 0.30 0.19 -0.55 8.43 8.47 3mj5B1 GLY 161 HA2 0.00 -0.14 0.35 -0.51 4.01 3.72 3mj5B1 GLY 161 HA3 -0.01 0.11 0.55 -0.51 4.01 4.16 3mj5B1 GLU 162 H 0.05 0.49 -0.43 -0.55 8.60 8.17 3mj5B1 GLU 162 HA 0.04 0.01 0.63 -0.75 4.29 4.21 3mj5B1 GLU 162 HB2 0.05 0.21 0.15 -0.04 2.09 2.47 3mj5B1 GLU 162 HB3 0.02 0.11 -0.12 -0.04 1.99 1.96 3mj5B1 GLU 162 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 3mj5B1 GLU 162 HG3 0.01 0.01 -0.00 -0.04 2.34 2.33 3mj5B1 LEU 163 H 0.05 0.10 0.21 -0.55 8.37 8.18 3mj5B1 LEU 163 HA 0.12 0.13 0.72 -0.75 4.35 4.56 3mj5B1 LEU 163 HB2 0.13 -0.03 0.19 -0.04 1.64 1.89 3mj5B1 LEU 163 HB3 0.04 0.03 0.13 -0.04 1.64 1.80 3mj5B1 LEU 163 HG -0.02 0.08 -0.20 -0.04 1.64 1.46 3mj5B1 LEU 163 HD13 0.29 -0.06 0.16 -0.04 0.93 1.27 3mj5B1 LEU 163 HD23 0.13 0.00 -0.07 -0.04 0.89 0.92 3mj5B1 GLY 164 H -0.54 0.07 0.21 -0.55 8.43 7.63 3mj5B1 GLY 164 HA2 -0.47 0.25 0.84 -0.51 4.01 4.12 3mj5B1 GLY 164 HA3 -1.89 0.03 0.17 -0.51 4.01 1.81 3mj5B1 ASP 165 H -0.27 0.25 0.07 -0.55 8.40 7.91 3mj5B1 ASP 165 HA 0.03 0.17 0.78 -0.75 4.63 4.86 3mj5B1 ASP 165 HB2 -0.12 0.15 -0.06 -0.04 2.71 2.63 3mj5B1 ASP 165 HB3 -0.04 0.01 0.12 -0.04 2.70 2.75 3mj5B1 VAL 166 H 0.08 0.22 0.09 -0.55 8.24 8.08 3mj5B1 VAL 166 HA 0.06 0.13 0.22 -0.75 4.13 3.78 3mj5B1 VAL 166 HB -0.00 -0.02 0.07 -0.04 2.12 2.12 3mj5B1 VAL 166 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 3mj5B1 VAL 166 HG23 -0.79 0.07 0.03 -0.04 0.95 0.23 3mj5B1 ARG 167 H 0.07 0.08 -0.19 -0.55 8.46 7.87 3mj5B1 ARG 167 HA 0.07 0.13 0.30 -0.75 4.34 4.08 3mj5B1 ARG 167 HB2 0.03 0.05 -0.05 -0.04 1.90 1.90 3mj5B1 ARG 167 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 3mj5B1 ARG 167 HG2 0.00 0.02 -0.55 -0.04 1.67 1.10 3mj5B1 ARG 167 HG3 0.01 0.04 -0.15 -0.04 1.67 1.54 3mj5B1 ARG 167 HD2 -0.02 0.04 -0.17 -0.04 3.22 3.03 3mj5B1 ARG 167 HD3 -0.00 0.01 -0.14 -0.04 3.22 3.05 3mj5B1 GLU 168 H 0.03 0.05 -0.20 -0.55 8.60 7.92 3mj5B1 GLU 168 HA -0.04 0.09 0.44 -0.75 4.29 4.02 3mj5B1 GLU 168 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 3mj5B1 GLU 168 HB3 0.07 0.09 -0.02 -0.04 1.99 2.09 3mj5B1 GLU 168 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3mj5B1 GLU 168 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.20 3mj5B1 THR 169 H 0.11 0.43 -0.26 -0.55 8.28 8.01 3mj5B1 THR 169 HA 0.29 0.07 0.37 -0.75 4.39 4.37 3mj5B1 THR 169 HB 0.14 0.13 0.08 -0.04 4.32 4.63 3mj5B1 THR 169 HG23 0.11 -0.00 -0.17 -0.04 1.22 1.11 3mj5B1 MET 170 H 0.09 0.57 -0.07 -0.55 8.47 8.52 3mj5B1 MET 170 HA 0.11 -0.02 0.29 -0.75 4.52 4.15 3mj5B1 MET 170 HB2 0.11 0.07 0.06 -0.04 2.15 2.35 3mj5B1 MET 170 HB3 0.15 -0.03 -0.05 -0.04 2.03 2.07 3mj5B1 MET 170 HG2 0.12 0.14 0.03 -0.04 2.63 2.88 3mj5B1 MET 170 HG3 0.24 -0.05 -0.10 -0.04 2.56 2.61 3mj5B1 MET 170 HE3 0.14 0.00 -0.13 -0.04 2.10 2.07 3mj5B1 THR 171 H 0.01 0.48 -0.44 -0.55 8.28 7.78 3mj5B1 THR 171 HA -0.00 -0.03 0.34 -0.75 4.39 3.94 3mj5B1 THR 171 HB -0.26 0.21 0.12 -0.04 4.32 4.34 3mj5B1 THR 171 HG23 -0.10 -0.03 -0.05 -0.04 1.22 1.00 3mj5B1 HIS 172 H 0.00 0.47 -0.16 -0.55 8.41 8.18 3mj5B1 HIS 172 HA 0.09 0.04 0.58 -0.75 4.63 4.58 3mj5B1 HIS 172 HB2 0.10 0.07 0.11 -0.04 3.26 3.50 3mj5B1 HIS 172 HB3 0.15 0.09 -0.06 -0.04 3.20 3.34 3mj5B1 HIS 172 HD2 0.07 -0.11 -0.21 -0.04 6.97 6.67 3mj5B1 HIS 172 HE1 0.06 -0.06 -0.03 -0.04 7.75 7.68 3mj5B1 LEU 173 H 0.16 0.47 -0.08 -0.55 8.37 8.37 3mj5B1 LEU 173 HA 0.15 0.07 0.49 -0.75 4.35 4.31 3mj5B1 LEU 173 HB2 0.14 0.06 0.08 -0.04 1.64 1.88 3mj5B1 LEU 173 HB3 0.25 -0.05 -0.08 -0.04 1.64 1.72 3mj5B1 LEU 173 HG 0.07 0.06 -0.14 -0.04 1.64 1.59 3mj5B1 LEU 173 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3mj5B1 LEU 173 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.66 3mj5B1 LEU 174 H 0.11 0.70 -0.11 -0.55 8.37 8.53 3mj5B1 LEU 174 HA 0.11 0.03 0.35 -0.75 4.35 4.09 3mj5B1 LEU 174 HB2 0.08 0.07 0.04 -0.04 1.64 1.78 3mj5B1 LEU 174 HB3 0.08 -0.06 0.06 -0.04 1.64 1.67 3mj5B1 LEU 174 HG 0.14 0.01 -0.03 -0.04 1.64 1.72 3mj5B1 LEU 174 HD13 0.21 -0.00 -0.14 -0.04 0.93 0.96 3mj5B1 LEU 174 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.88 3mj5B1 GLN 175 H 0.04 0.34 -0.50 -0.55 8.47 7.80 3mj5B1 GLN 175 HA -0.06 -0.01 0.70 -0.75 4.36 4.23 3mj5B1 GLN 175 HB2 -0.30 0.11 0.04 -0.04 2.15 1.96 3mj5B1 GLN 175 HB3 -0.14 -0.09 0.18 -0.04 2.02 1.94 3mj5B1 GLN 175 HG2 -0.02 -0.09 0.13 -0.04 2.40 2.38 3mj5B1 GLN 175 HG3 0.04 0.16 0.26 -0.04 2.39 2.81 3mj5B1 GLN 175 HE21 0.11 -0.08 0.03 -0.04 6.97 6.99 3mj5B1 GLN 175 HE22 0.17 0.10 0.10 -0.04 7.69 8.01 3mj5B1 HIS 176 H 0.10 0.46 -0.39 -0.55 8.41 8.04 3mj5B1 HIS 176 HA 0.04 0.18 0.86 -0.75 4.63 4.95 3mj5B1 HIS 176 HB2 -0.07 0.17 0.16 -0.04 3.26 3.49 3mj5B1 HIS 176 HB3 -0.13 -0.20 0.23 -0.04 3.20 3.06 3mj5B1 HIS 176 HD2 -0.06 0.29 0.09 -0.04 6.97 7.24 3mj5B1 HIS 176 HE1 0.09 0.09 0.10 -0.04 7.75 7.99 3mj5B1 ALA 177 H 0.08 0.19 -0.22 -0.55 8.40 7.91 3mj5B1 ALA 177 HA -0.02 0.07 0.98 -0.75 4.34 4.62 3mj5B1 ALA 177 HB3 -0.13 0.03 0.01 -0.04 1.41 1.28 3mj5B1 ASN 178 H -0.06 0.64 0.22 -0.55 8.53 8.79 3mj5B1 ASN 178 HA 0.01 0.10 0.76 -0.75 4.76 4.88 3mj5B1 ASN 178 HB2 0.00 0.06 -0.03 -0.04 2.88 2.88 3mj5B1 ASN 178 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.95 3mj5B1 ASN 178 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3mj5B1 ASN 178 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 3mj5B1 LEU 179 H -0.01 0.34 0.11 -0.55 8.37 8.27 3mj5B1 LEU 179 HA -0.02 0.21 0.89 -0.75 4.35 4.67 3mj5B1 LEU 179 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 3mj5B1 LEU 179 HB3 -0.04 -0.01 0.15 -0.04 1.64 1.71 3mj5B1 LEU 179 HG -0.01 0.03 -0.38 -0.04 1.64 1.24 3mj5B1 LEU 179 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 3mj5B1 LEU 179 HD23 -0.03 0.04 -0.13 -0.04 0.89 0.73 3mj5B1 GLU 180 H -0.00 0.11 -0.21 -0.55 8.60 7.95 3mj5B1 GLU 180 HA -0.00 0.07 0.33 -0.75 4.29 3.93 3mj5B1 GLU 180 HB2 0.00 0.05 0.06 -0.04 2.09 2.16 3mj5B1 GLU 180 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 3mj5B1 GLU 180 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.25 3mj5B1 GLU 180 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 3mj5B1 SER 181 H -0.01 0.04 -0.25 -0.55 8.46 7.69 3mj5B1 SER 181 HA -0.00 0.23 0.90 -0.75 4.49 4.87 3mj5B1 SER 181 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.88 3mj5B1 SER 181 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 3mj5B1 ALA 182 H -0.02 0.30 -0.29 -0.55 8.40 7.84 3mj5B1 ALA 182 HA -0.03 0.40 0.74 -0.75 4.34 4.69 3mj5B1 ALA 182 HB3 -0.07 -0.04 0.13 -0.04 1.41 1.39 3mj5B1 LYS 183 H -0.02 0.51 0.43 -0.55 8.42 8.78 3mj5B1 LYS 183 HA -0.01 0.28 0.99 -0.75 4.32 4.83 3mj5B1 LYS 183 HB2 -0.00 0.09 -0.36 -0.04 1.87 1.56 3mj5B1 LYS 183 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 3mj5B1 LYS 183 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 3mj5B1 LYS 183 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 3mj5B1 LYS 183 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 3mj5B1 LYS 183 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.50 3mj5B1 LYS 183 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3mj5B1 LYS 183 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.89 3mj5B1 ARG 184 H 0.00 0.54 0.41 -0.55 8.46 8.86 3mj5B1 ARG 184 HA 0.03 0.27 1.13 -0.75 4.34 5.02 3mj5B1 ARG 184 HB2 0.02 0.19 0.08 -0.04 1.90 2.14 3mj5B1 ARG 184 HB3 0.01 -0.08 0.11 -0.04 1.80 1.80 3mj5B1 ARG 184 HG2 0.03 -0.12 -0.30 -0.04 1.67 1.24 3mj5B1 ARG 184 HG3 0.04 -0.01 -0.07 -0.04 1.67 1.58 3mj5B1 ARG 184 HD2 0.06 0.11 -0.08 -0.04 3.22 3.27 3mj5B1 ARG 184 HD3 0.08 -0.09 -0.13 -0.04 3.22 3.03 3mj5B1 VAL 185 H 0.04 0.66 0.37 -0.55 8.24 8.76 3mj5B1 VAL 185 HA -0.00 0.29 1.15 -0.75 4.13 4.81 3mj5B1 VAL 185 HB 0.01 -0.06 0.18 -0.04 2.12 2.21 3mj5B1 VAL 185 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 3mj5B1 VAL 185 HG23 0.00 -0.00 -0.13 -0.04 0.95 0.78 3mj5B1 LEU 186 H -0.02 0.60 0.31 -0.55 8.37 8.72 3mj5B1 LEU 186 HA -0.08 0.15 0.88 -0.75 4.35 4.55 3mj5B1 LEU 186 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3mj5B1 LEU 186 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 3mj5B1 LEU 186 HG 0.03 -0.03 -0.17 -0.04 1.64 1.43 3mj5B1 LEU 186 HD13 0.14 0.01 -0.10 -0.04 0.93 0.94 3mj5B1 LEU 186 HD23 -0.01 0.00 -0.20 -0.04 0.89 0.64 3mj5B1 ASN 187 H -0.39 0.64 0.42 -0.55 8.53 8.65 3mj5B1 ASN 187 HA -0.17 0.30 1.21 -0.75 4.76 5.35 3mj5B1 ASN 187 HB2 -0.29 -0.04 -0.02 -0.04 2.88 2.49 3mj5B1 ASN 187 HB3 -1.17 0.02 0.07 -0.04 2.79 1.66 3mj5B1 ASN 187 HD21 0.06 -0.02 -0.11 -0.04 7.03 6.91 3mj5B1 ASN 187 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.55 3mj5B1 VAL 188 H -0.10 0.41 0.36 -0.55 8.24 8.36 3mj5B1 VAL 188 HA -0.04 0.51 1.18 -0.75 4.13 5.03 3mj5B1 VAL 188 HB -0.04 -0.02 -0.29 -0.04 2.12 1.73 3mj5B1 VAL 188 HG13 -0.02 0.06 -0.05 -0.04 0.97 0.92 3mj5B1 VAL 188 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3mj5B1 VAL 189 H 0.04 0.46 0.38 -0.55 8.24 8.57 3mj5B1 VAL 189 HA 0.04 0.35 0.93 -0.75 4.13 4.70 3mj5B1 VAL 189 HB 0.07 -0.06 0.11 -0.04 2.12 2.20 3mj5B1 VAL 189 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 3mj5B1 VAL 189 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 3mj5B1 CYS 190 H 0.05 0.51 0.28 -0.55 8.50 8.80 3mj5B1 CYS 190 HA 0.07 0.25 0.79 -0.75 4.58 4.93 3mj5B1 CYS 190 HB2 0.07 0.08 -0.06 -0.04 2.97 3.02 3mj5B1 CYS 190 HB3 0.09 -0.17 -0.03 -0.04 2.97 2.82 3mj5B1 LYS 191 H 0.06 0.14 0.05 -0.55 8.42 8.12 3mj5B1 LYS 191 HA -0.02 0.14 0.49 -0.75 4.32 4.17 3mj5B1 LYS 191 HB2 -0.13 0.06 0.12 -0.04 1.87 1.89 3mj5B1 LYS 191 HB3 -0.33 -0.14 0.18 -0.04 1.79 1.45 3mj5B1 LYS 191 HG2 -0.41 -0.00 -0.19 -0.04 1.46 0.81 3mj5B1 LYS 191 HG3 -0.15 0.06 -0.08 -0.04 1.46 1.25 3mj5B1 LYS 191 HD2 -0.17 0.03 0.01 -0.04 1.69 1.52 3mj5B1 LYS 191 HD3 -0.41 -0.05 0.03 -0.04 1.68 1.21 3mj5B1 LYS 191 HE2 -0.16 0.01 -0.00 -0.04 2.99 2.80 3mj5B1 LYS 191 HE3 -0.38 -0.04 -0.01 -0.04 2.99 2.52 3mj5B1 HIS 192 H 0.20 -0.02 -0.01 -0.55 8.41 8.04 3mj5B1 HIS 192 HA 0.01 0.19 0.44 -0.75 4.63 4.51 3mj5B1 HIS 192 HB2 0.00 0.05 0.06 -0.04 3.26 3.34 3mj5B1 HIS 192 HB3 0.00 0.07 0.06 -0.04 3.20 3.29 3mj5B1 HIS 192 HD2 0.00 0.07 0.03 -0.04 6.97 7.03 3mj5B1 HIS 192 HE1 0.01 -0.03 0.03 -0.04 7.75 7.71 3mj5B1 CYS 193 H 0.05 0.00 0.04 -0.55 8.50 8.04 3mj5B1 CYS 193 HA 0.01 0.06 0.33 -0.75 4.58 4.22 3mj5B1 CYS 193 HB2 0.00 0.14 -0.16 -0.04 2.97 2.90 3mj5B1 CYS 193 HB3 -0.06 0.02 0.06 -0.04 2.97 2.96 3mj5B1 GLY 194 H 0.08 -0.14 -0.50 -0.55 8.43 7.32 3mj5B1 GLY 194 HA2 0.05 0.24 0.27 -0.51 4.01 4.05 3mj5B1 GLY 194 HA3 0.03 0.14 0.64 -0.51 4.01 4.32 3mj5B1 GLN 195 H 0.02 0.18 0.26 -0.55 8.47 8.38 3mj5B1 GLN 195 HA 0.02 0.32 0.61 -0.75 4.36 4.56 3mj5B1 GLN 195 HB2 0.02 -0.02 0.17 -0.04 2.15 2.27 3mj5B1 GLN 195 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.97 3mj5B1 GLN 195 HG2 0.04 0.06 0.01 -0.04 2.40 2.47 3mj5B1 GLN 195 HG3 0.03 -0.02 0.00 -0.04 2.39 2.36 3mj5B1 GLN 195 HE21 0.06 0.02 -0.04 -0.04 6.97 6.97 3mj5B1 GLN 195 HE22 0.08 0.01 -0.06 -0.04 7.69 7.69 3mj5B1 LYS 196 H -0.01 0.30 0.30 -0.55 8.42 8.46 3mj5B1 LYS 196 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 3mj5B1 LYS 196 HB2 -0.01 0.21 0.03 -0.04 1.87 2.06 3mj5B1 LYS 196 HB3 -0.01 -0.06 -0.05 -0.04 1.79 1.63 3mj5B1 LYS 196 HG2 -0.02 0.12 -0.26 -0.04 1.46 1.26 3mj5B1 LYS 196 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 3mj5B1 LYS 196 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 3mj5B1 LYS 196 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 3mj5B1 LYS 196 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 3mj5B1 LYS 196 HE3 -0.02 0.00 -0.21 -0.04 2.99 2.72 3mj5B1 THR 197 H -0.02 0.14 0.18 -0.55 8.28 8.04 3mj5B1 THR 197 HA -0.06 0.26 1.03 -0.75 4.39 4.87 3mj5B1 THR 197 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 3mj5B1 THR 197 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.88 3mj5B1 THR 198 H -0.04 0.73 0.32 -0.55 8.28 8.75 3mj5B1 THR 198 HA -0.01 0.13 0.84 -0.75 4.39 4.59 3mj5B1 THR 198 HB -0.01 -0.04 0.03 -0.04 4.32 4.26 3mj5B1 THR 198 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 3mj5B1 THR 199 H -0.01 0.16 0.15 -0.55 8.28 8.03 3mj5B1 THR 199 HA -0.00 0.27 1.07 -0.75 4.39 4.97 3mj5B1 THR 199 HB -0.00 -0.04 0.15 -0.04 4.32 4.38 3mj5B1 THR 199 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 3mj5B1 LEU 200 H 0.00 0.84 0.46 -0.55 8.37 9.12 3mj5B1 LEU 200 HA -0.00 0.12 0.91 -0.75 4.35 4.62 3mj5B1 LEU 200 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 3mj5B1 LEU 200 HB3 0.00 -0.03 -0.23 -0.04 1.64 1.34 3mj5B1 LEU 200 HG 0.01 0.00 -0.26 -0.04 1.64 1.35 3mj5B1 LEU 200 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 3mj5B1 LEU 200 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 3mj5B1 THR 201 H -0.01 0.19 0.18 -0.55 8.28 8.10 3mj5B1 THR 201 HA -0.01 0.34 0.82 -0.75 4.39 4.79 3mj5B1 THR 201 HB -0.01 -0.00 0.17 -0.04 4.32 4.44 3mj5B1 THR 201 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 3mj5B1 GLY 202 H -0.02 0.30 0.17 -0.55 8.43 8.34 3mj5B1 GLY 202 HA2 -0.02 0.10 0.37 -0.51 4.01 3.95 3mj5B1 GLY 202 HA3 -0.02 0.03 0.55 -0.51 4.01 4.07 3mj5B1 VAL 203 H -0.02 0.18 0.18 -0.55 8.24 8.04 3mj5B1 VAL 203 HA -0.01 0.07 0.27 -0.75 4.13 3.71 3mj5B1 VAL 203 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 3mj5B1 VAL 203 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 3mj5B1 VAL 203 HG23 0.00 0.03 -0.13 -0.04 0.95 0.82 3mj5B1 GLU 204 H -0.01 0.19 -0.21 -0.55 8.60 8.01 3mj5B1 GLU 204 HA -0.01 0.14 0.40 -0.75 4.29 4.07 3mj5B1 GLU 204 HB2 -0.01 0.03 0.09 -0.04 2.09 2.15 3mj5B1 GLU 204 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 3mj5B1 GLU 204 HG2 -0.03 0.09 0.07 -0.04 2.34 2.43 3mj5B1 GLU 204 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 3mj5B1 ALA 205 H -0.03 0.54 -0.68 -0.55 8.40 7.69 3mj5B1 ALA 205 HA -0.01 0.01 0.24 -0.75 4.34 3.83 3mj5B1 ALA 205 HB3 -0.04 0.00 -0.30 -0.04 1.41 1.04 3mj5B1 VAL 206 H -0.06 0.31 -0.34 -0.55 8.24 7.60 3mj5B1 VAL 206 HA -0.14 0.22 0.90 -0.75 4.13 4.36 3mj5B1 VAL 206 HB -0.58 -0.07 0.03 -0.04 2.12 1.47 3mj5B1 VAL 206 HG13 -0.35 0.00 -0.14 -0.04 0.97 0.44 3mj5B1 VAL 206 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.73 3mj5B1 MET 207 H -0.00 0.27 -0.12 -0.55 8.47 8.07 3mj5B1 MET 207 HA 0.04 0.33 1.09 -0.75 4.52 5.23 3mj5B1 MET 207 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 3mj5B1 MET 207 HB3 0.02 -0.06 -0.11 -0.04 2.03 1.83 3mj5B1 MET 207 HG2 0.11 0.04 -0.22 -0.04 2.63 2.51 3mj5B1 MET 207 HG3 0.06 0.06 -0.14 -0.04 2.56 2.49 3mj5B1 MET 207 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 3mj5B1 TYR 208 H 0.10 0.55 0.33 -0.55 8.29 8.72 3mj5B1 TYR 208 HA -0.02 0.18 0.98 -0.75 4.56 4.95 3mj5B1 TYR 208 HB2 -0.02 0.08 -0.22 -0.04 3.06 2.86 3mj5B1 TYR 208 HB3 -0.03 -0.04 0.04 -0.04 2.98 2.92 3mj5B1 TYR 208 HD2 -0.01 -0.02 -0.24 -0.04 7.15 6.84 3mj5B1 TYR 208 HE2 -0.00 -0.07 -0.20 -0.04 6.85 6.54 3mj5B1 MET 209 H -0.48 0.24 0.13 -0.55 8.47 7.82 3mj5B1 MET 209 HA -0.06 0.20 1.00 -0.75 4.52 4.90 3mj5B1 MET 209 HB2 -0.09 -0.03 -0.06 -0.04 2.15 1.93 3mj5B1 MET 209 HB3 -0.18 0.01 0.11 -0.04 2.03 1.93 3mj5B1 MET 209 HG2 -0.06 -0.03 -0.08 -0.04 2.63 2.42 3mj5B1 MET 209 HG3 -0.08 0.03 -0.20 -0.04 2.56 2.27 3mj5B1 MET 209 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 3mj5B1 GLY 210 H 0.02 0.79 0.31 -0.55 8.43 9.01 3mj5B1 GLY 210 HA2 0.01 -0.02 0.32 -0.51 4.01 3.80 3mj5B1 GLY 210 HA3 0.03 0.17 0.83 -0.51 4.01 4.53 3mj5B1 THR 211 H 0.30 0.28 0.01 -0.55 8.28 8.32 3mj5B1 THR 211 HA 0.06 0.19 0.55 -0.75 4.39 4.44 3mj5B1 THR 211 HB 0.09 0.15 -0.03 -0.04 4.32 4.49 3mj5B1 THR 211 HG23 0.02 0.00 -0.22 -0.04 1.22 0.98 3mj5B1 LEU 212 H -0.04 0.17 0.04 -0.55 8.37 8.00 3mj5B1 LEU 212 HA -0.07 0.20 0.45 -0.75 4.35 4.18 3mj5B1 LEU 212 HB2 -0.48 -0.02 -0.01 -0.04 1.64 1.09 3mj5B1 LEU 212 HB3 -0.64 -0.01 -0.10 -0.04 1.64 0.85 3mj5B1 LEU 212 HG -0.18 0.02 -0.23 -0.04 1.64 1.21 3mj5B1 LEU 212 HD13 -0.63 0.05 -0.12 -0.04 0.93 0.19 3mj5B1 LEU 212 HD23 -0.19 0.02 -0.41 -0.04 0.89 0.27 3mj5B1 SER 213 H 0.04 0.05 -0.13 -0.55 8.46 7.87 3mj5B1 SER 213 HA 0.20 0.22 0.64 -0.75 4.49 4.79 3mj5B1 SER 213 HB2 0.23 0.10 0.04 -0.04 3.95 4.28 3mj5B1 SER 213 HB3 0.08 0.00 0.17 -0.04 3.93 4.15 3mj5B1 TYR 214 H -0.17 0.33 0.15 -0.55 8.29 8.06 3mj5B1 TYR 214 HA -0.34 0.08 0.36 -0.75 4.56 3.90 3mj5B1 TYR 214 HB2 -1.65 0.07 0.08 -0.04 3.06 1.52 3mj5B1 TYR 214 HB3 -0.64 0.03 -0.04 -0.04 2.98 2.30 3mj5B1 TYR 214 HD2 -0.35 -0.01 -0.04 -0.04 7.15 6.71 3mj5B1 TYR 214 HE2 -0.18 0.05 -0.13 -0.04 6.85 6.55 3mj5B1 ASP 215 H -0.02 0.06 -0.29 -0.55 8.40 7.61 3mj5B1 ASP 215 HA -0.16 0.13 0.43 -0.75 4.63 4.28 3mj5B1 ASP 215 HB2 0.02 -0.08 0.05 -0.04 2.71 2.67 3mj5B1 ASP 215 HB3 -0.02 0.06 -0.08 -0.04 2.70 2.62 3mj5B1 ASN 216 H -0.01 0.10 -0.25 -0.55 8.53 7.82 3mj5B1 ASN 216 HA -0.02 0.09 0.33 -0.75 4.76 4.40 3mj5B1 ASN 216 HB2 -0.01 0.10 0.13 -0.04 2.88 3.06 3mj5B1 ASN 216 HB3 -0.00 0.07 -0.11 -0.04 2.79 2.70 3mj5B1 ASN 216 HD21 0.05 0.01 0.04 -0.04 7.03 7.09 3mj5B1 ASN 216 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 3mj5B1 LEU 217 H -0.11 0.33 -0.18 -0.55 8.37 7.87 3mj5B1 LEU 217 HA -0.15 0.07 0.31 -0.75 4.35 3.83 3mj5B1 LEU 217 HB2 -0.22 -0.01 0.01 -0.04 1.64 1.39 3mj5B1 LEU 217 HB3 -0.14 0.10 -0.01 -0.04 1.64 1.54 3mj5B1 LEU 217 HG -0.15 -0.09 -0.09 -0.04 1.64 1.27 3mj5B1 LEU 217 HD13 -0.75 0.01 -0.10 -0.04 0.93 0.04 3mj5B1 LEU 217 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.58 3mj5B1 LYS 218 H -0.18 0.35 -0.52 -0.55 8.42 7.52 3mj5B1 LYS 218 HA -0.04 -0.03 0.44 -0.75 4.32 3.94 3mj5B1 LYS 218 HB2 -0.17 0.10 0.10 -0.04 1.87 1.85 3mj5B1 LYS 218 HB3 -0.11 -0.06 0.05 -0.04 1.79 1.63 3mj5B1 LYS 218 HG2 -0.73 -0.10 -0.04 -0.04 1.46 0.54 3mj5B1 LYS 218 HG3 -0.55 0.59 0.16 -0.04 1.46 1.62 3mj5B1 LYS 218 HD2 -0.47 -0.06 -0.09 -0.04 1.69 1.03 3mj5B1 LYS 218 HD3 -0.46 -0.02 -0.05 -0.04 1.68 1.11 3mj5B1 LYS 218 HE2 -1.63 -0.03 -0.10 -0.04 2.99 1.19 3mj5B1 LYS 218 HE3 -2.26 -0.01 -0.11 -0.04 2.99 0.57 3mj5B1 THR 219 H -0.06 0.37 -0.00 -0.55 8.28 8.05 3mj5B1 THR 219 HA -0.07 0.12 0.88 -0.75 4.39 4.56 3mj5B1 THR 219 HB -0.04 -0.06 0.09 -0.04 4.32 4.27 3mj5B1 THR 219 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.09 3mj5B1 GLY 220 H 0.01 0.70 -0.10 -0.55 8.43 8.49 3mj5B1 GLY 220 HA2 0.14 0.11 0.17 -0.51 4.01 3.92 3mj5B1 GLY 220 HA3 0.06 0.08 0.78 -0.51 4.01 4.41 3mj5B1 VAL 221 H 0.07 0.49 0.36 -0.55 8.24 8.62 3mj5B1 VAL 221 HA 0.04 0.18 1.03 -0.75 4.13 4.63 3mj5B1 VAL 221 HB 0.08 0.01 -0.03 -0.04 2.12 2.13 3mj5B1 VAL 221 HG13 -0.03 0.03 -0.26 -0.04 0.97 0.66 3mj5B1 VAL 221 HG23 0.12 0.00 -0.19 -0.04 0.95 0.84 3mj5B1 SER 222 H 0.04 0.12 0.12 -0.55 8.46 8.20 3mj5B1 SER 222 HA 0.04 0.31 0.83 -0.75 4.49 4.92 3mj5B1 SER 222 HB2 0.03 -0.02 0.09 -0.04 3.95 4.02 3mj5B1 SER 222 HB3 0.03 -0.02 0.15 -0.04 3.93 4.05 3mj5B1 ILE 223 H 0.05 0.79 0.35 -0.55 8.25 8.88 3mj5B1 ILE 223 HA 0.04 0.23 0.84 -0.75 4.18 4.54 3mj5B1 ILE 223 HB 0.03 0.04 -0.05 -0.04 1.89 1.87 3mj5B1 ILE 223 HG12 0.05 0.06 -0.16 -0.04 1.49 1.39 3mj5B1 ILE 223 HG13 0.03 -0.13 -0.10 -0.04 1.21 0.98 3mj5B1 ILE 223 HG23 0.09 0.02 -0.29 -0.04 0.93 0.70 3mj5B1 ILE 223 HD13 0.03 0.00 -0.18 -0.04 0.88 0.69 3mj5B1 PRO 224 HA 0.02 -0.01 0.41 -0.51 4.44 4.35 3mj5B1 PRO 224 HB2 0.01 0.07 0.10 -0.04 2.28 2.42 3mj5B1 PRO 224 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 3mj5B1 PRO 224 HG2 0.01 0.03 0.12 -0.04 2.03 2.14 3mj5B1 PRO 224 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 3mj5B1 PRO 224 HD2 0.02 0.12 0.21 -0.04 3.68 3.98 3mj5B1 PRO 224 HD3 0.02 0.16 0.08 -0.04 3.65 3.86 3mj5B1 CYS 225 H 0.03 0.13 0.25 -0.55 8.50 8.37 3mj5B1 CYS 225 HA 0.02 0.11 0.32 -0.75 4.58 4.27 3mj5B1 CYS 225 HB2 0.03 0.01 0.06 -0.04 2.97 3.02 3mj5B1 CYS 225 HB3 0.04 0.09 0.13 -0.04 2.97 3.19 3mj5B1 VAL 226 H 0.00 0.12 0.09 -0.55 8.24 7.90 3mj5B1 VAL 226 HA -0.01 0.11 0.35 -0.75 4.13 3.82 3mj5B1 VAL 226 HB -0.04 -0.15 0.16 -0.04 2.12 2.04 3mj5B1 VAL 226 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 3mj5B1 VAL 226 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 3mj5B1 CYS 227 H -0.01 0.04 -0.07 -0.55 8.50 7.91 3mj5B1 CYS 227 HA -0.01 0.10 0.22 -0.75 4.58 4.14 3mj5B1 CYS 227 HB2 0.08 0.04 0.14 -0.04 2.97 3.19 3mj5B1 CYS 227 HB3 -0.13 0.01 0.12 -0.04 2.97 2.92 3mj5B1 GLY 228 H 0.03 0.54 -0.82 -0.55 8.43 7.64 3mj5B1 GLY 228 HA2 0.02 0.08 0.27 -0.51 4.01 3.88 3mj5B1 GLY 228 HA3 0.02 0.10 0.74 -0.51 4.01 4.37 3mj5B1 ARG 229 H 0.08 -0.00 -0.65 -0.55 8.46 7.34 3mj5B1 ARG 229 HA 0.04 0.11 0.56 -0.75 4.34 4.29 3mj5B1 ARG 229 HB2 0.22 -0.12 0.02 -0.04 1.90 1.98 3mj5B1 ARG 229 HB3 0.03 0.00 0.05 -0.04 1.80 1.85 3mj5B1 ARG 229 HG2 0.02 0.06 0.02 -0.04 1.67 1.73 3mj5B1 ARG 229 HG3 0.09 0.07 -0.03 -0.04 1.67 1.76 3mj5B1 ARG 229 HD2 0.07 -0.06 0.03 -0.04 3.22 3.22 3mj5B1 ARG 229 HD3 -0.21 -0.03 0.03 -0.04 3.22 2.98 3mj5B1 ASP 230 H 0.02 0.10 0.14 -0.55 8.40 8.12 3mj5B1 ASP 230 HA 0.04 0.07 0.43 -0.75 4.63 4.41 3mj5B1 ASP 230 HB2 0.02 -0.03 0.07 -0.04 2.71 2.73 3mj5B1 ASP 230 HB3 0.03 0.07 -0.08 -0.04 2.70 2.68 3mj5B1 ALA 231 H 0.04 0.42 0.30 -0.55 8.40 8.61 3mj5B1 ALA 231 HA 0.04 0.28 0.84 -0.75 4.34 4.75 3mj5B1 ALA 231 HB3 0.04 0.05 0.08 -0.04 1.41 1.53 3mj5B1 THR 232 H 0.05 0.41 0.38 -0.55 8.28 8.58 3mj5B1 THR 232 HA 0.07 0.37 1.05 -0.75 4.39 5.13 3mj5B1 THR 232 HB 0.08 -0.04 0.16 -0.04 4.32 4.48 3mj5B1 THR 232 HG23 0.16 -0.01 -0.18 -0.04 1.22 1.15 3mj5B1 GLN 233 H 0.08 0.42 0.37 -0.55 8.47 8.79 3mj5B1 GLN 233 HA -0.03 0.54 1.22 -0.75 4.36 5.33 3mj5B1 GLN 233 HB2 0.04 -0.04 -0.11 -0.04 2.15 2.00 3mj5B1 GLN 233 HB3 0.08 -0.05 0.11 -0.04 2.02 2.11 3mj5B1 GLN 233 HG2 0.03 -0.02 -0.21 -0.04 2.40 2.15 3mj5B1 GLN 233 HG3 -0.01 0.06 -0.06 -0.04 2.39 2.34 3mj5B1 GLN 233 HE21 0.07 -0.01 -0.10 -0.04 6.97 6.90 3mj5B1 GLN 233 HE22 0.04 0.01 -0.13 -0.04 7.69 7.56 3mj5B1 TYR 234 H -0.33 0.51 0.38 -0.55 8.29 8.30 3mj5B1 TYR 234 HA -0.04 0.37 0.97 -0.75 4.56 5.11 3mj5B1 TYR 234 HB2 -0.01 0.20 -0.11 -0.04 3.06 3.10 3mj5B1 TYR 234 HB3 -0.01 -0.08 -0.45 -0.04 2.98 2.40 3mj5B1 TYR 234 HD2 0.01 0.10 -0.47 -0.04 7.15 6.75 3mj5B1 TYR 234 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 3mj5B1 LEU 235 H 0.11 0.51 0.11 -0.55 8.37 8.55 3mj5B1 LEU 235 HA 0.04 0.07 0.57 -0.75 4.35 4.27 3mj5B1 LEU 235 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.48 3mj5B1 LEU 235 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 3mj5B1 LEU 235 HG 0.24 -0.07 -0.35 -0.04 1.64 1.43 3mj5B1 LEU 235 HD13 0.07 0.06 -0.06 -0.04 0.93 0.95 3mj5B1 LEU 235 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 3mj5B1 VAL 236 H 0.04 0.72 0.53 -0.55 8.24 8.98 3mj5B1 VAL 236 HA 0.21 0.13 1.00 -0.75 4.13 4.71 3mj5B1 VAL 236 HB 0.11 -0.01 0.07 -0.04 2.12 2.24 3mj5B1 VAL 236 HG13 -0.03 -0.02 0.01 -0.04 0.97 0.89 3mj5B1 VAL 236 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 3mj5B1 GLN 237 H 0.11 0.25 0.25 -0.55 8.47 8.53 3mj5B1 GLN 237 HA 0.06 0.26 0.82 -0.75 4.36 4.75 3mj5B1 GLN 237 HB2 0.01 -0.03 -0.36 -0.04 2.15 1.74 3mj5B1 GLN 237 HB3 0.03 -0.08 -0.00 -0.04 2.02 1.93 3mj5B1 GLN 237 HG2 0.02 0.02 -0.02 -0.04 2.40 2.37 3mj5B1 GLN 237 HG3 -0.03 0.09 0.26 -0.04 2.39 2.67 3mj5B1 GLN 237 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 3mj5B1 GLN 237 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.54 3mj5B1 GLN 238 H 0.20 0.71 0.40 -0.55 8.47 9.24 3mj5B1 GLN 238 HA 0.09 0.29 1.13 -0.75 4.36 5.11 3mj5B1 GLN 238 HB2 0.16 -0.03 -0.11 -0.04 2.15 2.13 3mj5B1 GLN 238 HB3 0.23 -0.09 0.03 -0.04 2.02 2.15 3mj5B1 GLN 238 HG2 0.13 -0.05 -0.16 -0.04 2.40 2.28 3mj5B1 GLN 238 HG3 0.07 -0.01 -0.30 -0.04 2.39 2.12 3mj5B1 GLN 238 HE21 -0.05 0.31 -0.09 -0.04 6.97 7.11 3mj5B1 GLN 238 HE22 -0.05 -0.11 -0.24 -0.04 7.69 7.26 3mj5B1 GLU 239 H 0.03 0.55 0.25 -0.55 8.60 8.89 3mj5B1 GLU 239 HA 0.04 0.22 0.95 -0.75 4.29 4.75 3mj5B1 GLU 239 HB2 0.01 -0.02 0.33 -0.04 2.09 2.36 3mj5B1 GLU 239 HB3 0.01 0.03 0.16 -0.04 1.99 2.16 3mj5B1 GLU 239 HG2 0.03 -0.12 -0.57 -0.04 2.34 1.64 3mj5B1 GLU 239 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.22 3mj5B1 SER 240 H 0.02 0.60 0.15 -0.55 8.46 8.68 3mj5B1 SER 240 HA -0.04 0.03 0.44 -0.75 4.49 4.17 3mj5B1 SER 240 HB2 -0.24 -0.10 0.18 -0.04 3.95 3.75 3mj5B1 SER 240 HB3 -0.11 0.14 0.07 -0.04 3.93 3.99 3mj5B1 SER 241 H -0.04 0.13 0.20 -0.55 8.46 8.19 3mj5B1 SER 241 HA 0.07 0.38 0.77 -0.75 4.49 4.96 3mj5B1 SER 241 HB2 0.10 -0.02 0.25 -0.04 3.95 4.24 3mj5B1 SER 241 HB3 0.07 -0.05 0.14 -0.04 3.93 4.05 3mj5B1 PHE 242 H -0.18 0.16 0.04 -0.55 8.34 7.80 3mj5B1 PHE 242 HA 0.05 0.08 0.39 -0.75 4.62 4.39 3mj5B1 PHE 242 HB2 0.10 0.09 0.24 -0.04 3.15 3.53 3mj5B1 PHE 242 HB3 0.04 0.08 -0.00 -0.04 3.06 3.14 3mj5B1 PHE 242 HD2 0.09 0.03 -0.29 -0.04 7.28 7.06 3mj5B1 PHE 242 HE2 0.06 0.00 -0.18 -0.04 7.38 7.22 3mj5B1 PHE 242 HZ 0.02 -0.02 -0.15 -0.04 7.32 7.14 3mj5B1 VAL 243 H 0.29 0.50 0.34 -0.55 8.24 8.82 3mj5B1 VAL 243 HA -0.17 0.20 0.61 -0.75 4.13 4.02 3mj5B1 VAL 243 HB -0.20 0.08 0.04 -0.04 2.12 1.99 3mj5B1 VAL 243 HG13 -0.17 -0.00 -0.30 -0.04 0.97 0.46 3mj5B1 VAL 243 HG23 -0.68 -0.02 -0.19 -0.04 0.95 0.02 3mj5B1 MET 244 H 0.05 0.98 0.37 -0.55 8.47 9.33 3mj5B1 MET 244 HA -0.10 0.27 1.15 -0.75 4.52 5.09 3mj5B1 MET 244 HB2 0.27 -0.02 -0.13 -0.04 2.15 2.23 3mj5B1 MET 244 HB3 0.17 0.03 0.07 -0.04 2.03 2.26 3mj5B1 MET 244 HG2 -0.20 0.01 -0.48 -0.04 2.63 1.93 3mj5B1 MET 244 HG3 -1.04 -0.03 -0.17 -0.04 2.56 1.28 3mj5B1 MET 244 HE3 0.07 -0.03 -0.18 -0.04 2.10 1.92 3mj5B1 MET 245 H -0.08 0.70 0.40 -0.55 8.47 8.94 3mj5B1 MET 245 HA 0.07 0.14 0.94 -0.75 4.52 4.91 3mj5B1 MET 245 HB2 0.05 -0.07 0.16 -0.04 2.15 2.25 3mj5B1 MET 245 HB3 0.06 0.28 0.04 -0.04 2.03 2.36 3mj5B1 MET 245 HG2 0.08 0.04 -0.05 -0.04 2.63 2.66 3mj5B1 MET 245 HG3 0.03 -0.09 -0.22 -0.04 2.56 2.23 3mj5B1 MET 245 HE3 -0.14 -0.01 -0.30 -0.04 2.10 1.62 3mj5B1 SER 246 H 0.05 0.78 0.48 -0.55 8.46 9.22 3mj5B1 SER 246 HA -0.05 0.36 1.21 -0.75 4.49 5.26 3mj5B1 SER 246 HB2 -0.02 -0.05 0.00 -0.04 3.95 3.84 3mj5B1 SER 246 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 3mj5B1 ALA 247 H -0.03 0.75 0.32 -0.55 8.40 8.90 3mj5B1 ALA 247 HA -0.01 0.03 0.48 -0.75 4.34 4.09 3mj5B1 ALA 247 HB3 -0.01 0.01 -0.23 -0.04 1.41 1.14 3mj5B1 PRO 248 HA 0.01 0.03 0.52 -0.51 4.44 4.48 3mj5B1 PRO 248 HB2 0.02 0.06 -0.03 -0.04 2.28 2.29 3mj5B1 PRO 248 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 3mj5B1 PRO 248 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3mj5B1 PRO 248 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3mj5B1 PRO 248 HD2 0.00 0.12 0.19 -0.04 3.68 3.96 3mj5B1 PRO 248 HD3 -0.00 0.09 0.04 -0.04 3.65 3.74 3mj5B1 PRO 249 HA 0.03 0.26 0.08 -0.51 4.44 4.31 3mj5B1 PRO 249 HB2 0.09 -0.02 0.02 -0.04 2.28 2.33 3mj5B1 PRO 249 HB3 0.10 0.08 -0.03 -0.04 2.02 2.12 3mj5B1 PRO 249 HG2 0.12 0.01 0.05 -0.04 2.03 2.17 3mj5B1 PRO 249 HG3 0.12 -0.01 0.02 -0.04 2.03 2.13 3mj5B1 PRO 249 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 3mj5B1 PRO 249 HD3 -0.03 0.08 0.18 -0.04 3.65 3.84 3mj5B1 ALA 250 H 0.04 0.40 0.25 -0.55 8.40 8.54 3mj5B1 ALA 250 HA 0.04 0.07 0.60 -0.75 4.34 4.30 3mj5B1 ALA 250 HB3 0.05 0.02 0.02 -0.04 1.41 1.45 3mj5B1 GLU 251 H 0.04 0.12 0.08 -0.55 8.60 8.29 3mj5B1 GLU 251 HA 0.03 0.02 0.21 -0.75 4.29 3.79 3mj5B1 GLU 251 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 3mj5B1 GLU 251 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 3mj5B1 GLU 251 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.22 3mj5B1 GLU 251 HG3 -0.04 -0.00 -0.15 -0.04 2.34 2.11 3mj5B1 TYR 252 H 0.09 0.40 0.51 -0.55 8.29 8.74 3mj5B1 TYR 252 HA -0.02 0.13 0.86 -0.75 4.56 4.77 3mj5B1 TYR 252 HB2 0.00 0.12 -0.18 -0.04 3.06 2.97 3mj5B1 TYR 252 HB3 0.00 -0.05 0.08 -0.04 2.98 2.98 3mj5B1 TYR 252 HD2 -0.02 -0.00 -0.19 -0.04 7.15 6.89 3mj5B1 TYR 252 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 3mj5B1 LYS 253 H -0.68 0.18 0.13 -0.55 8.42 7.50 3mj5B1 LYS 253 HA -0.10 0.38 1.30 -0.75 4.32 5.14 3mj5B1 LYS 253 HB2 -0.14 -0.04 -0.04 -0.04 1.87 1.61 3mj5B1 LYS 253 HB3 -0.22 -0.02 0.10 -0.04 1.79 1.61 3mj5B1 LYS 253 HG2 -0.07 -0.03 -0.31 -0.04 1.46 1.01 3mj5B1 LYS 253 HG3 -0.05 0.14 -0.14 -0.04 1.46 1.37 3mj5B1 LYS 253 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.46 3mj5B1 LYS 253 HD3 -0.07 -0.03 -0.15 -0.04 1.68 1.40 3mj5B1 LYS 253 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 3mj5B1 LYS 253 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 3mj5B1 LEU 254 H 0.06 0.64 0.27 -0.55 8.37 8.79 3mj5B1 LEU 254 HA -0.13 0.11 0.74 -0.75 4.35 4.31 3mj5B1 LEU 254 HB2 0.05 -0.05 0.05 -0.04 1.64 1.64 3mj5B1 LEU 254 HB3 -0.59 0.03 -0.15 -0.04 1.64 0.89 3mj5B1 LEU 254 HG 0.08 -0.02 -0.19 -0.04 1.64 1.47 3mj5B1 LEU 254 HD13 -0.17 -0.00 -0.18 -0.04 0.93 0.54 3mj5B1 LEU 254 HD23 -0.63 0.02 -0.11 -0.04 0.89 0.13 3mj5B1 GLN 255 H 0.09 0.21 0.09 -0.55 8.47 8.31 3mj5B1 GLN 255 HA 0.13 0.16 0.94 -0.75 4.36 4.84 3mj5B1 GLN 255 HB2 0.11 0.02 -0.01 -0.04 2.15 2.22 3mj5B1 GLN 255 HB3 0.08 0.06 0.02 -0.04 2.02 2.14 3mj5B1 GLN 255 HG2 0.01 0.00 -0.38 -0.04 2.40 2.00 3mj5B1 GLN 255 HG3 -0.01 0.06 -0.18 -0.04 2.39 2.22 3mj5B1 GLN 255 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.88 3mj5B1 GLN 255 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 3mj5B1 GLN 256 H 0.13 0.24 0.17 -0.55 8.47 8.46 3mj5B1 GLN 256 HA 0.12 -0.00 0.38 -0.75 4.36 4.10 3mj5B1 GLN 256 HB2 0.09 0.08 0.15 -0.04 2.15 2.43 3mj5B1 GLN 256 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 3mj5B1 GLN 256 HG2 0.01 0.03 -0.09 -0.04 2.40 2.30 3mj5B1 GLN 256 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.26 3mj5B1 GLN 256 HE21 0.02 0.14 -0.01 -0.04 6.97 7.08 3mj5B1 GLN 256 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 3mj5B1 GLY 257 H -0.04 0.15 0.20 -0.55 8.43 8.20 3mj5B1 GLY 257 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 3mj5B1 GLY 257 HA3 0.03 0.08 0.52 -0.51 4.01 4.12 3mj5B1 THR 258 H 0.14 0.07 0.01 -0.55 8.28 7.96 3mj5B1 THR 258 HA 0.17 0.21 0.91 -0.75 4.39 4.93 3mj5B1 THR 258 HB 0.25 -0.11 0.14 -0.04 4.32 4.56 3mj5B1 THR 258 HG23 0.12 0.02 -0.18 -0.04 1.22 1.14 3mj5B1 PHE 259 H -0.00 0.13 0.23 -0.55 8.34 8.15 3mj5B1 PHE 259 HA -0.11 0.09 0.43 -0.75 4.62 4.28 3mj5B1 PHE 259 HB2 -0.47 0.07 0.21 -0.04 3.15 2.92 3mj5B1 PHE 259 HB3 -0.11 0.09 -0.07 -0.04 3.06 2.93 3mj5B1 PHE 259 HD2 -0.04 0.06 -0.17 -0.04 7.28 7.08 3mj5B1 PHE 259 HE2 -0.02 0.04 -0.37 -0.04 7.38 6.99 3mj5B1 PHE 259 HZ -0.00 -0.03 -0.36 -0.04 7.32 6.89 3mj5B1 LEU 260 H -0.07 0.63 0.46 -0.55 8.37 8.85 3mj5B1 LEU 260 HA -0.18 0.14 0.93 -0.75 4.35 4.49 3mj5B1 LEU 260 HB2 0.04 -0.19 0.01 -0.04 1.64 1.45 3mj5B1 LEU 260 HB3 0.07 0.01 -0.06 -0.04 1.64 1.63 3mj5B1 LEU 260 HG -0.05 0.01 -0.13 -0.04 1.64 1.43 3mj5B1 LEU 260 HD13 -0.05 0.00 0.10 -0.04 0.93 0.94 3mj5B1 LEU 260 HD23 0.02 0.05 -0.11 -0.04 0.89 0.81 3mj5B1 CYS 261 H 0.19 0.38 0.39 -0.55 8.50 8.92 3mj5B1 CYS 261 HA 0.10 0.16 0.61 -0.75 4.58 4.70 3mj5B1 CYS 261 HB2 0.05 0.03 0.22 -0.04 2.97 3.23 3mj5B1 CYS 261 HB3 0.01 0.17 -0.22 -0.04 2.97 2.88 3mj5B1 ALA 262 H -0.15 0.60 0.46 -0.55 8.40 8.76 3mj5B1 ALA 262 HA 0.21 0.13 0.96 -0.75 4.34 4.88 3mj5B1 ALA 262 HB3 -0.05 0.01 0.00 -0.04 1.41 1.34 3mj5B1 ASN 263 H 0.10 0.56 0.47 -0.55 8.53 9.11 3mj5B1 ASN 263 HA 0.06 0.23 0.73 -0.75 4.76 5.02 3mj5B1 ASN 263 HB2 0.31 0.02 0.16 -0.04 2.88 3.34 3mj5B1 ASN 263 HB3 0.24 0.03 0.17 -0.04 2.79 3.19 3mj5B1 ASN 263 HD21 0.38 0.01 -0.15 -0.04 7.03 7.23 3mj5B1 ASN 263 HD22 0.36 0.08 -0.17 -0.04 7.74 7.97 3mj5B1 GLU 264 H 0.14 0.59 0.39 -0.55 8.60 9.17 3mj5B1 GLU 264 HA 0.12 0.03 1.05 -0.75 4.29 4.73 3mj5B1 GLU 264 HB2 0.16 0.14 -0.29 -0.04 2.09 2.06 3mj5B1 GLU 264 HB3 0.15 -0.04 -0.29 -0.04 1.99 1.76 3mj5B1 GLU 264 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 3mj5B1 GLU 264 HG3 0.04 0.02 0.05 -0.04 2.34 2.40 3mj5B1 TYR 265 H 0.11 0.81 0.31 -0.55 8.29 8.97 3mj5B1 TYR 265 HA -0.25 0.25 1.20 -0.75 4.56 5.00 3mj5B1 TYR 265 HB2 -0.65 -0.10 -0.17 -0.04 3.06 2.11 3mj5B1 TYR 265 HB3 -0.19 0.02 0.06 -0.04 2.98 2.83 3mj5B1 TYR 265 HD2 -0.77 -0.04 -0.28 -0.04 7.15 6.02 3mj5B1 TYR 265 HE2 -0.14 -0.00 -0.52 -0.04 6.85 6.15 3mj5B1 THR 266 H -0.44 0.84 0.39 -0.55 8.28 8.53 3mj5B1 THR 266 HA -0.15 0.18 1.01 -0.75 4.39 4.67 3mj5B1 THR 266 HB -0.09 -0.04 0.17 -0.04 4.32 4.31 3mj5B1 THR 266 HG23 -0.06 -0.00 -0.04 -0.04 1.22 1.07 3mj5B1 GLY 267 H -0.13 0.30 0.25 -0.55 8.43 8.30 3mj5B1 GLY 267 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.70 3mj5B1 GLY 267 HA3 -0.22 0.23 1.15 -0.51 4.01 4.66 3mj5B1 ASN 268 H 0.03 0.48 0.33 -0.55 8.53 8.83 3mj5B1 ASN 268 HA 0.13 0.26 1.00 -0.75 4.76 5.41 3mj5B1 ASN 268 HB2 0.11 -0.11 0.21 -0.04 2.88 3.05 3mj5B1 ASN 268 HB3 0.06 0.06 0.09 -0.04 2.79 2.96 3mj5B1 ASN 268 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 3mj5B1 ASN 268 HD22 0.04 0.03 0.03 -0.04 7.74 7.80 3mj5B1 TYR 269 H 0.23 0.16 0.13 -0.55 8.29 8.26 3mj5B1 TYR 269 HA 0.00 0.11 0.27 -0.75 4.56 4.19 3mj5B1 TYR 269 HB2 0.01 0.03 0.13 -0.04 3.06 3.18 3mj5B1 TYR 269 HB3 0.02 -0.03 0.11 -0.04 2.98 3.03 3mj5B1 TYR 269 HD2 -0.03 0.00 -0.17 -0.04 7.15 6.92 3mj5B1 TYR 269 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 3mj5B1 GLN 270 H 0.19 0.02 -0.21 -0.55 8.47 7.92 3mj5B1 GLN 270 HA 0.14 0.13 0.24 -0.75 4.36 4.11 3mj5B1 GLN 270 HB2 0.09 0.03 -0.07 -0.04 2.15 2.16 3mj5B1 GLN 270 HB3 0.12 0.04 0.06 -0.04 2.02 2.20 3mj5B1 GLN 270 HG2 0.16 0.00 0.02 -0.04 2.40 2.55 3mj5B1 GLN 270 HG3 0.13 -0.11 0.06 -0.04 2.39 2.43 3mj5B1 GLN 270 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 3mj5B1 GLN 270 HE22 0.05 0.00 0.01 -0.04 7.69 7.70 3mj5B1 CYS 271 H 0.13 0.23 -0.60 -0.55 8.50 7.72 3mj5B1 CYS 271 HA 0.09 0.11 0.73 -0.75 4.58 4.75 3mj5B1 CYS 271 HB2 0.06 0.09 -0.38 -0.04 2.97 2.69 3mj5B1 CYS 271 HB3 0.04 -0.10 -0.02 -0.04 2.97 2.85 3mj5B1 GLY 272 H 0.08 0.27 0.22 -0.55 8.43 8.45 3mj5B1 GLY 272 HA2 -0.16 0.04 0.64 -0.51 4.01 4.02 3mj5B1 GLY 272 HA3 -0.48 0.12 0.29 -0.51 4.01 3.44 3mj5B1 HIS 273 H -0.43 0.76 0.40 -0.55 8.41 8.59 3mj5B1 HIS 273 HA 0.03 0.07 0.95 -0.75 4.63 4.93 3mj5B1 HIS 273 HB2 -0.14 -0.00 -0.08 -0.04 3.26 2.99 3mj5B1 HIS 273 HB3 -0.14 0.00 0.10 -0.04 3.20 3.12 3mj5B1 HIS 273 HD2 -0.03 -0.03 -0.14 -0.04 6.97 6.72 3mj5B1 HIS 273 HE1 0.00 -0.09 0.05 -0.04 7.75 7.67 3mj5B1 TYR 274 H -0.11 0.10 0.21 -0.55 8.29 7.95 3mj5B1 TYR 274 HA 0.02 0.37 1.09 -0.75 4.56 5.29 3mj5B1 TYR 274 HB2 0.03 -0.16 -0.03 -0.04 3.06 2.86 3mj5B1 TYR 274 HB3 0.04 0.06 -0.11 -0.04 2.98 2.92 3mj5B1 TYR 274 HD2 0.19 0.01 -0.07 -0.04 7.15 7.25 3mj5B1 TYR 274 HE2 0.05 0.16 0.01 -0.04 6.85 7.03 3mj5B1 THR 275 H 0.09 0.46 0.32 -0.55 8.28 8.60 3mj5B1 THR 275 HA 0.02 0.19 0.67 -0.75 4.39 4.52 3mj5B1 THR 275 HB 0.04 0.09 -0.10 -0.04 4.32 4.31 3mj5B1 THR 275 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.08 3mj5B1 HIS 276 H 0.14 0.62 0.29 -0.55 8.41 8.91 3mj5B1 HIS 276 HA 0.06 0.22 1.13 -0.75 4.63 5.28 3mj5B1 HIS 276 HB2 0.03 -0.11 0.03 -0.04 3.26 3.17 3mj5B1 HIS 276 HB3 0.03 0.06 0.19 -0.04 3.20 3.43 3mj5B1 HIS 276 HD2 0.03 -0.05 -0.26 -0.04 6.97 6.64 3mj5B1 HIS 276 HE1 -0.05 -0.03 -0.14 -0.04 7.75 7.48 3mj5B1 ILE 277 H -0.50 1.06 0.46 -0.55 8.25 8.71 3mj5B1 ILE 277 HA -0.08 0.33 1.24 -0.75 4.18 4.92 3mj5B1 ILE 277 HB -0.03 -0.07 0.00 -0.04 1.89 1.75 3mj5B1 ILE 277 HG12 -0.53 -0.02 -0.25 -0.04 1.49 0.64 3mj5B1 ILE 277 HG13 -0.27 0.05 -0.45 -0.04 1.21 0.50 3mj5B1 ILE 277 HG23 0.09 -0.00 -0.28 -0.04 0.93 0.70 3mj5B1 ILE 277 HD13 -0.15 0.01 -0.32 -0.04 0.88 0.38 3mj5B1 THR 278 H 0.05 0.74 0.40 -0.55 8.28 8.92 3mj5B1 THR 278 HA -0.07 0.19 1.04 -0.75 4.39 4.80 3mj5B1 THR 278 HB 0.24 -0.04 -0.07 -0.04 4.32 4.41 3mj5B1 THR 278 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 3mj5B1 ALA 279 H -0.24 0.41 0.25 -0.55 8.40 8.27 3mj5B1 ALA 279 HA -0.08 0.10 0.95 -0.75 4.34 4.55 3mj5B1 ALA 279 HB3 -0.34 0.01 0.05 -0.04 1.41 1.09 3mj5B1 LYS 280 H -0.13 0.69 0.20 -0.55 8.42 8.63 3mj5B1 LYS 280 HA -0.16 0.22 0.73 -0.75 4.32 4.35 3mj5B1 LYS 280 HB2 -0.37 -0.10 0.23 -0.04 1.87 1.60 3mj5B1 LYS 280 HB3 -0.19 -0.04 0.22 -0.04 1.79 1.73 3mj5B1 LYS 280 HG2 -1.13 -0.01 -0.14 -0.04 1.46 0.14 3mj5B1 LYS 280 HG3 -0.54 0.02 0.00 -0.04 1.46 0.90 3mj5B1 LYS 280 HD2 -0.20 -0.02 0.12 -0.04 1.69 1.54 3mj5B1 LYS 280 HD3 -0.27 0.25 -0.74 -0.04 1.68 0.88 3mj5B1 LYS 280 HE2 -0.26 -0.04 -0.10 -0.04 2.99 2.54 3mj5B1 LYS 280 HE3 -0.19 0.04 -0.01 -0.04 2.99 2.78 3mj5B1 GLU 281 H -0.00 0.00 0.16 -0.55 8.60 8.21 3mj5B1 GLU 281 HA 0.01 0.12 0.58 -0.75 4.29 4.24 3mj5B1 GLU 281 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 3mj5B1 GLU 281 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 3mj5B1 GLU 281 HG2 0.11 0.03 -0.20 -0.04 2.34 2.23 3mj5B1 GLU 281 HG3 0.08 0.01 -0.01 -0.04 2.34 2.39 3mj5B1 THR 282 H 0.18 0.06 -0.08 -0.55 8.28 7.89 3mj5B1 THR 282 HA 0.09 0.20 0.56 -0.75 4.39 4.49 3mj5B1 THR 282 HB 0.09 0.02 -0.16 -0.04 4.32 4.23 3mj5B1 THR 282 HG23 0.19 0.02 -0.19 -0.04 1.22 1.20 3mj5B1 LEU 283 H 0.13 0.50 0.27 -0.55 8.37 8.72 3mj5B1 LEU 283 HA 0.16 0.16 0.83 -0.75 4.35 4.74 3mj5B1 LEU 283 HB2 0.15 0.10 -0.01 -0.04 1.64 1.84 3mj5B1 LEU 283 HB3 0.17 -0.04 -0.15 -0.04 1.64 1.59 3mj5B1 LEU 283 HG 0.16 0.11 -0.13 -0.04 1.64 1.74 3mj5B1 LEU 283 HD13 0.25 -0.03 -0.40 -0.04 0.93 0.71 3mj5B1 LEU 283 HD23 0.18 -0.02 -0.28 -0.04 0.89 0.72 3mj5B1 TYR 284 H 0.24 0.77 0.39 -0.55 8.29 9.14 3mj5B1 TYR 284 HA 0.03 0.26 1.04 -0.75 4.56 5.14 3mj5B1 TYR 284 HB2 0.03 0.09 0.19 -0.04 3.06 3.32 3mj5B1 TYR 284 HB3 0.04 -0.02 -0.09 -0.04 2.98 2.86 3mj5B1 TYR 284 HD2 0.02 -0.06 -0.50 -0.04 7.15 6.58 3mj5B1 TYR 284 HE2 0.01 -0.12 -0.05 -0.04 6.85 6.65 3mj5B1 ARG 285 H 0.04 0.81 0.29 -0.55 8.46 9.04 3mj5B1 ARG 285 HA 0.01 0.34 1.14 -0.75 4.34 5.08 3mj5B1 ARG 285 HB2 -0.13 -0.04 -0.10 -0.04 1.90 1.59 3mj5B1 ARG 285 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.80 3mj5B1 ARG 285 HG2 0.00 0.00 -0.36 -0.04 1.67 1.27 3mj5B1 ARG 285 HG3 -0.16 0.00 -0.22 -0.04 1.67 1.26 3mj5B1 ARG 285 HD2 -0.05 -0.00 -0.13 -0.04 3.22 3.00 3mj5B1 ARG 285 HD3 0.03 -0.03 -0.11 -0.04 3.22 3.07 3mj5B1 ILE 286 H 0.12 0.71 0.30 -0.55 8.25 8.84 3mj5B1 ILE 286 HA 0.09 0.23 0.77 -0.75 4.18 4.53 3mj5B1 ILE 286 HB 0.18 -0.05 0.11 -0.04 1.89 2.09 3mj5B1 ILE 286 HG12 0.14 0.00 -0.22 -0.04 1.49 1.36 3mj5B1 ILE 286 HG13 0.19 -0.08 -0.34 -0.04 1.21 0.94 3mj5B1 ILE 286 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.74 3mj5B1 ILE 286 HD13 0.15 0.02 -0.18 -0.04 0.88 0.83 3mj5B1 ASP 287 H 0.08 0.91 0.15 -0.55 8.40 8.98 3mj5B1 ASP 287 HA 0.07 0.08 0.87 -0.75 4.63 4.90 3mj5B1 ASP 287 HB2 0.11 0.00 -0.12 -0.04 2.71 2.66 3mj5B1 ASP 287 HB3 0.13 0.03 0.09 -0.04 2.70 2.91 3mj5B1 GLY 288 H 0.02 0.20 -0.05 -0.55 8.43 8.06 3mj5B1 GLY 288 HA2 -0.03 0.15 0.42 -0.51 4.01 4.04 3mj5B1 GLY 288 HA3 -0.05 -0.12 0.63 -0.51 4.01 3.95 3mj5B1 ALA 289 H -0.27 0.03 0.32 -0.55 8.40 7.94 3mj5B1 ALA 289 HA -0.00 0.15 0.41 -0.75 4.34 4.14 3mj5B1 ALA 289 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3mj5B1 HIS 290 H -0.36 0.38 -0.06 -0.55 8.41 7.83 3mj5B1 HIS 290 HA 0.02 0.10 0.41 -0.75 4.63 4.40 3mj5B1 HIS 290 HB2 0.04 -0.00 0.08 -0.04 3.26 3.33 3mj5B1 HIS 290 HB3 0.01 -0.00 0.06 -0.04 3.20 3.23 3mj5B1 HIS 290 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 3mj5B1 HIS 290 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 3mj5B1 LEU 291 H 0.09 0.19 0.18 -0.55 8.37 8.28 3mj5B1 LEU 291 HA 0.06 0.31 1.09 -0.75 4.35 5.05 3mj5B1 LEU 291 HB2 0.06 0.05 -0.18 -0.04 1.64 1.53 3mj5B1 LEU 291 HB3 0.02 -0.02 0.08 -0.04 1.64 1.67 3mj5B1 LEU 291 HG -0.11 -0.01 -0.51 -0.04 1.64 0.97 3mj5B1 LEU 291 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 3mj5B1 LEU 291 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.63 3mj5B1 THR 292 H 0.01 0.52 0.29 -0.55 8.28 8.56 3mj5B1 THR 292 HA -0.03 0.20 0.96 -0.75 4.39 4.76 3mj5B1 THR 292 HB 0.02 0.01 0.10 -0.04 4.32 4.41 3mj5B1 THR 292 HG23 0.02 -0.02 -0.27 -0.04 1.22 0.90 3mj5B1 LYS 293 H -0.05 0.21 0.19 -0.55 8.42 8.21 3mj5B1 LYS 293 HA -0.08 0.43 1.16 -0.75 4.32 5.07 3mj5B1 LYS 293 HB2 -0.09 -0.04 0.06 -0.04 1.87 1.75 3mj5B1 LYS 293 HB3 -0.13 0.04 0.02 -0.04 1.79 1.68 3mj5B1 LYS 293 HG2 -0.56 0.05 -0.30 -0.04 1.46 0.61 3mj5B1 LYS 293 HG3 -0.22 -0.03 -0.12 -0.04 1.46 1.04 3mj5B1 LYS 293 HD2 -0.17 -0.01 -0.06 -0.04 1.69 1.41 3mj5B1 LYS 293 HD3 -0.41 0.01 -0.09 -0.04 1.68 1.15 3mj5B1 LYS 293 HE2 -1.06 0.01 -0.10 -0.04 2.99 1.80 3mj5B1 LYS 293 HE3 -0.28 -0.00 -0.08 -0.04 2.99 2.58 3mj5B1 MET 294 H 0.06 0.65 0.28 -0.55 8.47 8.92 3mj5B1 MET 294 HA 0.04 0.09 0.61 -0.75 4.52 4.50 3mj5B1 MET 294 HB2 0.08 -0.01 0.16 -0.04 2.15 2.34 3mj5B1 MET 294 HB3 0.07 0.07 -0.15 -0.04 2.03 1.99 3mj5B1 MET 294 HG2 0.11 -0.05 -0.21 -0.04 2.63 2.43 3mj5B1 MET 294 HG3 0.16 0.08 -0.46 -0.04 2.56 2.30 3mj5B1 MET 294 HE3 0.07 -0.01 -0.31 -0.04 2.10 1.81 3mj5B1 SER 295 H 0.06 0.15 0.20 -0.55 8.46 8.32 3mj5B1 SER 295 HA 0.07 0.06 0.60 -0.75 4.49 4.47 3mj5B1 SER 295 HB2 0.05 -0.01 0.10 -0.04 3.95 4.05 3mj5B1 SER 295 HB3 0.05 0.04 0.08 -0.04 3.93 4.06 3mj5B1 GLU 296 H 0.08 0.15 0.12 -0.55 8.60 8.40 3mj5B1 GLU 296 HA 0.13 0.23 0.53 -0.75 4.29 4.42 3mj5B1 GLU 296 HB2 0.04 0.11 0.09 -0.04 2.09 2.30 3mj5B1 GLU 296 HB3 0.06 0.03 -0.00 -0.04 1.99 2.03 3mj5B1 GLU 296 HG2 0.04 -0.11 -0.03 -0.04 2.34 2.19 3mj5B1 GLU 296 HG3 0.02 -0.01 -0.21 -0.04 2.34 2.10 3mj5B1 TYR 297 H 0.15 0.60 0.22 -0.55 8.29 8.71 3mj5B1 TYR 297 HA 0.02 0.14 0.74 -0.75 4.56 4.71 3mj5B1 TYR 297 HB2 0.05 0.05 -0.21 -0.04 3.06 2.91 3mj5B1 TYR 297 HB3 0.04 -0.03 -0.08 -0.04 2.98 2.87 3mj5B1 TYR 297 HD2 0.02 -0.03 -0.21 -0.04 7.15 6.89 3mj5B1 TYR 297 HE2 0.03 -0.03 -0.24 -0.04 6.85 6.56 3mj5B1 LYS 298 H -0.55 0.22 0.11 -0.55 8.42 7.65 3mj5B1 LYS 298 HA -0.23 0.48 1.08 -0.75 4.32 4.90 3mj5B1 LYS 298 HB2 -0.15 -0.04 -0.08 -0.04 1.87 1.56 3mj5B1 LYS 298 HB3 -0.21 -0.01 0.07 -0.04 1.79 1.60 3mj5B1 LYS 298 HG2 -0.11 -0.03 -0.16 -0.04 1.46 1.11 3mj5B1 LYS 298 HG3 -0.11 0.02 -0.25 -0.04 1.46 1.08 3mj5B1 LYS 298 HD2 -0.08 0.00 -0.11 -0.04 1.69 1.46 3mj5B1 LYS 298 HD3 -0.08 -0.01 -0.08 -0.04 1.68 1.46 3mj5B1 LYS 298 HE2 -0.05 0.00 -0.07 -0.04 2.99 2.83 3mj5B1 LYS 298 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 3mj5B1 GLY 299 H -0.11 0.55 0.39 -0.55 8.43 8.72 3mj5B1 GLY 299 HA2 -0.13 0.10 0.45 -0.51 4.01 3.93 3mj5B1 GLY 299 HA3 -0.10 0.05 0.23 -0.51 4.01 3.68 3mj5B1 PRO 300 HA 0.07 0.22 0.21 -0.51 4.44 4.43 3mj5B1 PRO 300 HB2 0.07 0.19 0.18 -0.04 2.28 2.67 3mj5B1 PRO 300 HB3 0.05 0.02 -0.05 -0.04 2.02 1.99 3mj5B1 PRO 300 HG2 0.04 0.04 -0.06 -0.04 2.03 2.02 3mj5B1 PRO 300 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 3mj5B1 PRO 300 HD2 0.14 0.08 0.02 -0.04 3.68 3.88 3mj5B1 PRO 300 HD3 0.03 0.13 0.14 -0.04 3.65 3.90 3mj5B1 VAL 301 H 0.09 0.57 0.31 -0.55 8.24 8.67 3mj5B1 VAL 301 HA 0.09 0.01 0.54 -0.75 4.13 4.02 3mj5B1 VAL 301 HB -0.02 0.04 0.09 -0.04 2.12 2.19 3mj5B1 VAL 301 HG13 -0.11 0.01 -0.21 -0.04 0.97 0.62 3mj5B1 VAL 301 HG23 0.22 0.01 -0.20 -0.04 0.95 0.94 3mj5B1 THR 302 H 0.06 0.44 0.46 -0.55 8.28 8.69 3mj5B1 THR 302 HA -0.01 0.38 1.06 -0.75 4.39 5.07 3mj5B1 THR 302 HB 0.04 -0.08 -0.05 -0.04 4.32 4.20 3mj5B1 THR 302 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.21 3mj5B1 ASP 303 H 0.02 0.31 0.34 -0.55 8.40 8.52 3mj5B1 ASP 303 HA -0.13 0.42 1.07 -0.75 4.63 5.24 3mj5B1 ASP 303 HB2 0.04 -0.13 0.13 -0.04 2.71 2.71 3mj5B1 ASP 303 HB3 -0.31 0.08 -0.04 -0.04 2.70 2.39 3mj5B1 VAL 304 H -0.20 0.65 0.37 -0.55 8.24 8.51 3mj5B1 VAL 304 HA -0.13 0.17 1.07 -0.75 4.13 4.48 3mj5B1 VAL 304 HB 0.01 0.05 0.20 -0.04 2.12 2.33 3mj5B1 VAL 304 HG13 -0.39 0.01 0.04 -0.04 0.97 0.59 3mj5B1 VAL 304 HG23 -0.20 -0.01 -0.14 -0.04 0.95 0.57 3mj5B1 PHE 305 H 0.13 0.86 0.49 -0.55 8.34 9.27 3mj5B1 PHE 305 HA 0.11 0.36 1.16 -0.75 4.62 5.49 3mj5B1 PHE 305 HB2 -0.01 -0.09 0.15 -0.04 3.15 3.17 3mj5B1 PHE 305 HB3 0.01 0.08 0.05 -0.04 3.06 3.15 3mj5B1 PHE 305 HD2 0.03 0.12 -0.22 -0.04 7.28 7.18 3mj5B1 PHE 305 HE2 0.05 -0.03 -0.18 -0.04 7.38 7.18 3mj5B1 PHE 305 HZ 0.03 -0.04 -0.17 -0.04 7.32 7.10 3mj5B1 TYR 306 H 0.33 0.63 0.46 -0.55 8.29 9.16 3mj5B1 TYR 306 HA 0.14 -0.02 1.02 -0.75 4.56 4.93 3mj5B1 TYR 306 HB2 -0.20 -0.00 -0.02 -0.04 3.06 2.80 3mj5B1 TYR 306 HB3 0.10 0.10 0.04 -0.04 2.98 3.17 3mj5B1 TYR 306 HD2 0.03 0.10 -0.07 -0.04 7.15 7.17 3mj5B1 TYR 306 HE2 0.07 0.15 0.07 -0.04 6.85 7.10 3mj5B1 LYS 307 H 0.19 0.11 0.13 -0.55 8.42 8.30 3mj5B1 LYS 307 HA 0.17 0.21 0.79 -0.75 4.32 4.74 3mj5B1 LYS 307 HB2 0.08 0.00 0.11 -0.04 1.87 2.02 3mj5B1 LYS 307 HB3 0.11 -0.04 0.04 -0.04 1.79 1.86 3mj5B1 LYS 307 HG2 0.07 -0.05 -0.05 -0.04 1.46 1.39 3mj5B1 LYS 307 HG3 0.10 0.06 -0.10 -0.04 1.46 1.48 3mj5B1 LYS 307 HD2 0.09 0.06 0.20 -0.04 1.69 1.99 3mj5B1 LYS 307 HD3 0.04 -0.02 0.07 -0.04 1.68 1.73 3mj5B1 LYS 307 HE2 0.05 -0.04 0.12 -0.04 2.99 3.07 3mj5B1 LYS 307 HE3 0.05 -0.08 0.05 -0.04 2.99 2.96 3mj5B1 GLU 308 H 0.13 0.55 0.06 -0.55 8.60 8.80 3mj5B1 GLU 308 HA 0.14 0.05 0.61 -0.75 4.29 4.33 3mj5B1 GLU 308 HB2 0.10 -0.03 -0.59 -0.04 2.09 1.53 3mj5B1 GLU 308 HB3 0.07 0.01 -0.51 -0.04 1.99 1.52 3mj5B1 GLU 308 HG2 0.10 -0.03 -0.32 -0.04 2.34 2.05 3mj5B1 GLU 308 HG3 0.09 0.12 -0.39 -0.04 2.34 2.12 3mj5B1 THR 309 H 0.10 0.00 0.06 -0.55 8.28 7.89 3mj5B1 THR 309 HA 0.06 0.25 0.57 -0.75 4.39 4.52 3mj5B1 THR 309 HB 0.04 -0.00 0.05 -0.04 4.32 4.38 3mj5B1 THR 309 HG23 0.05 0.01 0.06 -0.04 1.22 1.29 3mj5B1 SER 310 H 0.09 0.17 0.19 -0.55 8.46 8.36 3mj5B1 SER 310 HA 0.07 0.33 1.05 -0.75 4.49 5.19 3mj5B1 SER 310 HB2 0.04 0.01 -0.19 -0.04 3.95 3.77 3mj5B1 SER 310 HB3 0.04 -0.05 0.11 -0.04 3.93 3.99 3mj5B1 TYR 311 H 0.16 0.78 0.40 -0.55 8.29 9.07 3mj5B1 TYR 311 HA 0.01 0.19 1.09 -0.75 4.56 5.09 3mj5B1 TYR 311 HB2 0.02 0.02 -0.08 -0.04 3.06 2.98 3mj5B1 TYR 311 HB3 0.03 -0.05 0.06 -0.04 2.98 2.99 3mj5B1 TYR 311 HD2 -0.03 -0.08 -0.18 -0.04 7.15 6.83 3mj5B1 TYR 311 HE2 -0.06 0.04 -0.25 -0.04 6.85 6.54 3mj5B1 THR 312 H -0.45 0.23 0.16 -0.55 8.28 7.67 3mj5B1 THR 312 HA -0.31 0.17 1.06 -0.75 4.39 4.56 3mj5B1 THR 312 HB -0.20 -0.02 0.17 -0.04 4.32 4.23 3mj5B1 THR 312 HG23 -0.12 0.07 0.04 -0.04 1.22 1.17 3mj5B1 THR 313 H -0.27 0.71 0.21 -0.55 8.28 8.38 3mj5B1 THR 313 HA -0.29 0.01 0.28 -0.75 4.39 3.65 3mj5B1 THR 313 HB 0.13 0.20 0.36 -0.04 4.32 4.97 3mj5B1 THR 313 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 3mj5B1 THR 314 H -0.05 0.12 0.22 -0.55 8.28 8.01 3mj5B1 THR 314 HA -0.07 0.22 0.84 -0.75 4.39 4.63 3mj5B1 THR 314 HB -0.05 0.01 0.02 -0.04 4.32 4.27 3mj5B1 THR 314 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 3mj5B1 ILE 315 H -0.05 0.07 0.04 -0.55 8.25 7.77 3mj5B1 ILE 315 HA -0.08 0.12 0.72 -0.75 4.18 4.19 3mj5B1 ILE 315 HB -0.17 0.04 0.07 -0.04 1.89 1.78 3mj5B1 ILE 315 HG12 -0.17 0.02 -0.02 -0.04 1.49 1.28 3mj5B1 ILE 315 HG13 -0.12 -0.21 -0.02 -0.04 1.21 0.82 3mj5B1 ILE 315 HG23 -0.26 -0.02 -0.07 -0.04 0.93 0.54 3mj5B1 ILE 315 HD13 -0.43 0.05 0.04 -0.04 0.88 0.49 3mj5B1 LYS 316 H -0.03 0.15 0.04 -0.55 8.42 8.02 3mj5B1 LYS 316 HA 0.03 0.23 -0.32 -0.75 4.32 3.52 3mj5B1 LYS 316 HB2 0.00 0.07 0.10 -0.04 1.87 2.00 3mj5B1 LYS 316 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 3mj5B1 LYS 316 HG2 0.04 -0.02 -0.00 -0.04 1.46 1.44 3mj5B1 LYS 316 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 3mj5B1 LYS 316 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 3mj5B1 LYS 316 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3mj5B1 LYS 316 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3mj5B1 LYS 316 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97