============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 18 1.000 13.442 -49.883 53.710 -99.200 -91.000 TRP 30 1.040 18.389 -59.526 50.084 -99.200 -91.000 TRP6 30 1.020 16.279 -58.780 49.338 -99.200 -91.000 PHE 49 1.000 19.886 -72.497 55.365 -99.200 -91.000 TYR 66 0.840 17.493 -52.922 45.169 -99.200 -91.000 PHE 67 1.000 14.352 -59.624 40.359 -99.200 -91.000 HIS 70 0.900 15.137 -70.906 47.833 -99.200 -91.000 TYR 79 0.840 11.068 -50.473 40.249 -99.200 -91.000 PHE 81 1.000 9.187 -46.267 41.541 -99.200 -91.000 PHE 89 1.000 12.963 -39.989 30.906 -99.200 -91.000 PHE 98 1.000 21.020 -49.650 18.475 -99.200 -91.000 PHE 100 1.000 18.822 -54.797 16.764 -99.200 -91.000 HIS 123 0.900 6.592 -36.370 23.512 -99.200 -91.000 TYR 135 0.840 6.243 -44.467 32.177 -99.200 -91.000 HIS 137 0.900 5.170 -43.445 36.940 -99.200 -91.000 PHE 141 1.000 5.491 -43.842 27.960 -99.200 -91.000 PHE 145 1.000 5.650 -48.258 21.035 -99.200 -91.000 TYR 150 0.840 8.614 -45.017 18.706 -99.200 -91.000 TYR 166 0.840 14.741 -45.953 25.287 -99.200 -91.000 TYR 167 0.840 17.663 -45.137 17.519 -99.200 -91.000 TYR 169 0.840 16.898 -52.919 12.275 -99.200 -91.000 PHE 207 1.000 26.327 -65.448 2.039 -99.200 -91.000 TRP 209 1.040 32.078 -68.543 -0.080 -99.200 -91.000 TRP6 209 1.020 31.140 -69.676 -1.933 -99.200 -91.000 TYR 211 0.840 38.298 -71.601 0.186 -99.200 -91.000 PHE 226 1.000 24.086 -56.451 1.728 -99.200 -91.000 TYR 232 0.840 18.136 -56.716 3.481 -99.200 -91.000 HIS 233 0.900 16.477 -61.410 -3.881 -99.200 -91.000 HIS 239 0.900 37.725 -63.615 -9.275 -99.200 -91.000 TYR 251 0.840 36.333 -74.301 -5.197 -99.200 -91.000 HIS 262 0.900 15.520 -71.353 10.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjgX1 LEU 33 HA 0.04 -0.05 0.19 -0.75 4.35 3.78 3mjgX1 LEU 33 HB2 0.11 0.00 0.04 -0.04 1.64 1.75 3mjgX1 LEU 33 HB3 0.09 -0.13 0.05 -0.04 1.64 1.61 3mjgX1 LEU 33 HG 0.04 0.01 0.05 -0.04 1.64 1.70 3mjgX1 LEU 33 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 3mjgX1 LEU 33 HD23 0.03 -0.01 0.05 -0.04 0.89 0.93 3mjgX1 VAL 34 H 0.01 0.16 0.11 -0.55 8.24 7.97 3mjgX1 VAL 34 HA -0.05 0.31 0.89 -0.75 4.13 4.53 3mjgX1 VAL 34 HB -0.12 -0.03 -0.12 -0.04 2.12 1.80 3mjgX1 VAL 34 HG13 -0.32 -0.01 -0.14 -0.04 0.97 0.47 3mjgX1 VAL 34 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 3mjgX1 VAL 35 H -0.04 0.40 0.34 -0.55 8.24 8.39 3mjgX1 VAL 35 HA 0.00 0.14 0.81 -0.75 4.13 4.32 3mjgX1 VAL 35 HB 0.02 -0.01 -0.04 -0.04 2.12 2.05 3mjgX1 VAL 35 HG13 0.01 0.01 -0.34 -0.04 0.97 0.62 3mjgX1 VAL 35 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 3mjgX1 THR 36 H 0.04 0.21 0.11 -0.55 8.28 8.09 3mjgX1 THR 36 HA 0.11 0.62 1.26 -0.75 4.39 5.62 3mjgX1 THR 36 HB 0.13 -0.05 -0.06 -0.04 4.32 4.30 3mjgX1 THR 36 HG23 0.42 0.01 -0.26 -0.04 1.22 1.35 3mjgX1 PRO 37 HA 0.07 0.16 0.89 -0.51 4.44 5.05 3mjgX1 PRO 37 HB2 0.06 -0.02 0.19 -0.04 2.28 2.47 3mjgX1 PRO 37 HB3 0.04 0.01 0.08 -0.04 2.02 2.12 3mjgX1 PRO 37 HG2 0.05 -0.01 -0.03 -0.04 2.03 2.00 3mjgX1 PRO 37 HG3 0.05 0.04 -0.17 -0.04 2.03 1.91 3mjgX1 PRO 37 HD2 0.13 -0.07 0.27 -0.04 3.68 3.97 3mjgX1 PRO 37 HD3 0.09 0.21 -0.02 -0.04 3.65 3.89 3mjgX1 PRO 38 HA 0.07 0.23 0.71 -0.51 4.44 4.94 3mjgX1 PRO 38 HB2 0.06 0.15 -0.00 -0.04 2.28 2.45 3mjgX1 PRO 38 HB3 0.05 -0.03 0.11 -0.04 2.02 2.11 3mjgX1 PRO 38 HG2 0.12 0.04 0.03 -0.04 2.03 2.18 3mjgX1 PRO 38 HG3 0.07 0.01 -0.08 -0.04 2.03 2.00 3mjgX1 PRO 38 HD2 0.18 -0.07 0.28 -0.04 3.68 4.02 3mjgX1 PRO 38 HD3 0.17 0.25 0.28 -0.04 3.65 4.31 3mjgX1 GLY 39 H 0.10 0.05 0.01 -0.55 8.43 8.04 3mjgX1 GLY 39 HA2 0.07 -0.01 0.30 -0.51 4.01 3.86 3mjgX1 GLY 39 HA3 0.07 0.16 0.53 -0.51 4.01 4.26 3mjgX1 PRO 40 HA 0.05 0.07 0.47 -0.51 4.44 4.51 3mjgX1 PRO 40 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 3mjgX1 PRO 40 HB3 0.04 0.06 0.13 -0.04 2.02 2.20 3mjgX1 PRO 40 HG2 0.04 -0.03 0.18 -0.04 2.03 2.18 3mjgX1 PRO 40 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 3mjgX1 PRO 40 HD2 0.03 0.11 0.58 -0.04 3.68 4.36 3mjgX1 PRO 40 HD3 0.04 0.17 -0.42 -0.04 3.65 3.40 3mjgX1 GLU 41 H 0.04 0.26 0.19 -0.55 8.60 8.55 3mjgX1 GLU 41 HA 0.09 0.26 1.12 -0.75 4.29 5.01 3mjgX1 GLU 41 HB2 0.10 -0.02 0.03 -0.04 2.09 2.16 3mjgX1 GLU 41 HB3 0.06 -0.04 0.16 -0.04 1.99 2.13 3mjgX1 GLU 41 HG2 0.13 -0.02 -0.34 -0.04 2.34 2.07 3mjgX1 GLU 41 HG3 0.33 0.09 -0.07 -0.04 2.34 2.64 3mjgX1 LEU 42 H 0.02 0.78 0.38 -0.55 8.37 9.00 3mjgX1 LEU 42 HA -0.02 0.20 1.02 -0.75 4.35 4.79 3mjgX1 LEU 42 HB2 -0.29 -0.05 -0.05 -0.04 1.64 1.22 3mjgX1 LEU 42 HB3 -0.30 0.01 -0.01 -0.04 1.64 1.29 3mjgX1 LEU 42 HG -0.18 0.08 -0.18 -0.04 1.64 1.32 3mjgX1 LEU 42 HD13 -0.54 0.00 -0.14 -0.04 0.93 0.22 3mjgX1 LEU 42 HD23 -0.03 -0.06 -0.61 -0.04 0.89 0.15 3mjgX1 VAL 43 H -0.03 0.24 0.13 -0.55 8.24 8.03 3mjgX1 VAL 43 HA 0.09 0.31 1.02 -0.75 4.13 4.80 3mjgX1 VAL 43 HB -0.02 -0.04 0.18 -0.04 2.12 2.20 3mjgX1 VAL 43 HG13 -0.03 -0.00 -0.05 -0.04 0.97 0.85 3mjgX1 VAL 43 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 3mjgX1 LEU 44 H -0.02 0.78 0.30 -0.55 8.37 8.88 3mjgX1 LEU 44 HA -0.02 0.12 0.96 -0.75 4.35 4.66 3mjgX1 LEU 44 HB2 -0.09 0.02 -0.13 -0.04 1.64 1.39 3mjgX1 LEU 44 HB3 -0.04 0.01 -0.09 -0.04 1.64 1.47 3mjgX1 LEU 44 HG -0.27 -0.03 -0.30 -0.04 1.64 1.00 3mjgX1 LEU 44 HD13 -0.57 0.01 -0.20 -0.04 0.93 0.12 3mjgX1 LEU 44 HD23 -0.27 0.05 -0.28 -0.04 0.89 0.35 3mjgX1 ASN 45 H 0.01 0.10 0.14 -0.55 8.53 8.24 3mjgX1 ASN 45 HA 0.00 0.07 0.50 -0.75 4.76 4.57 3mjgX1 ASN 45 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 3mjgX1 ASN 45 HB3 0.01 0.06 0.06 -0.04 2.79 2.87 3mjgX1 ASN 45 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 3mjgX1 ASN 45 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 3mjgX1 VAL 46 H 0.00 0.11 0.16 -0.55 8.24 7.96 3mjgX1 VAL 46 HA 0.00 0.08 0.22 -0.75 4.13 3.67 3mjgX1 VAL 46 HB 0.00 -0.05 0.03 -0.04 2.12 2.06 3mjgX1 VAL 46 HG13 0.01 -0.01 0.10 -0.04 0.97 1.02 3mjgX1 VAL 46 HG23 0.01 -0.01 0.15 -0.04 0.95 1.05 3mjgX1 SER 47 H 0.00 0.92 0.22 -0.55 8.46 9.06 3mjgX1 SER 47 HA 0.00 -0.02 0.27 -0.75 4.49 4.00 3mjgX1 SER 47 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 3mjgX1 SER 47 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 3mjgX1 SER 48 H 0.01 0.41 -0.66 -0.55 8.46 7.68 3mjgX1 SER 48 HA 0.01 0.07 0.49 -0.75 4.49 4.32 3mjgX1 SER 48 HB2 0.04 -0.07 0.16 -0.04 3.95 4.04 3mjgX1 SER 48 HB3 0.02 0.05 0.05 -0.04 3.93 4.02 3mjgX1 THR 49 H 0.03 0.23 0.21 -0.55 8.28 8.19 3mjgX1 THR 49 HA 0.02 0.31 0.90 -0.75 4.39 4.86 3mjgX1 THR 49 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 3mjgX1 THR 49 HG23 -0.02 0.06 -0.12 -0.04 1.22 1.10 3mjgX1 PHE 50 H 0.06 0.63 0.29 -0.55 8.34 8.77 3mjgX1 PHE 50 HA -0.07 0.15 0.87 -0.75 4.62 4.81 3mjgX1 PHE 50 HB2 -0.10 -0.04 -0.29 -0.04 3.15 2.68 3mjgX1 PHE 50 HB3 -0.17 -0.02 -0.10 -0.04 3.06 2.73 3mjgX1 PHE 50 HD2 -0.12 -0.01 -0.20 -0.04 7.28 6.91 3mjgX1 PHE 50 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.28 3mjgX1 PHE 50 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 3mjgX1 VAL 51 H -0.62 0.22 0.16 -0.55 8.24 7.44 3mjgX1 VAL 51 HA -0.09 0.33 1.13 -0.75 4.13 4.75 3mjgX1 VAL 51 HB -0.20 -0.04 0.09 -0.04 2.12 1.93 3mjgX1 VAL 51 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.64 3mjgX1 VAL 51 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.65 3mjgX1 LEU 52 H -0.15 0.41 0.29 -0.55 8.37 8.37 3mjgX1 LEU 52 HA 0.07 0.29 0.94 -0.75 4.35 4.91 3mjgX1 LEU 52 HB2 -0.75 -0.06 0.06 -0.04 1.64 0.85 3mjgX1 LEU 52 HB3 -0.24 0.03 -0.07 -0.04 1.64 1.32 3mjgX1 LEU 52 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 3mjgX1 LEU 52 HD13 -0.63 -0.00 -0.15 -0.04 0.93 0.11 3mjgX1 LEU 52 HD23 0.10 0.04 -0.08 -0.04 0.89 0.91 3mjgX1 THR 53 H 0.25 0.35 0.21 -0.55 8.28 8.54 3mjgX1 THR 53 HA 0.34 0.29 1.17 -0.75 4.39 5.44 3mjgX1 THR 53 HB 0.11 0.04 0.12 -0.04 4.32 4.56 3mjgX1 THR 53 HG23 0.10 -0.02 -0.23 -0.04 1.22 1.04 3mjgX1 CYS 54 H 0.27 0.47 0.35 -0.55 8.50 9.04 3mjgX1 CYS 54 HA 0.02 0.49 1.15 -0.75 4.58 5.48 3mjgX1 CYS 54 HB2 -0.57 -0.03 -0.22 -0.04 2.97 2.11 3mjgX1 CYS 54 HB3 -0.48 -0.07 -0.02 -0.04 2.97 2.36 3mjgX1 SER 55 H -0.03 0.43 0.36 -0.55 8.46 8.68 3mjgX1 SER 55 HA 0.02 0.27 0.97 -0.75 4.49 5.00 3mjgX1 SER 55 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 3mjgX1 SER 55 HB3 0.04 -0.07 -0.10 -0.04 3.93 3.76 3mjgX1 GLY 56 H 0.11 0.55 0.38 -0.55 8.43 8.92 3mjgX1 GLY 56 HA2 0.07 0.32 0.63 -0.51 4.01 4.52 3mjgX1 GLY 56 HA3 0.11 0.00 0.32 -0.51 4.01 3.93 3mjgX1 SER 57 H 0.15 0.16 0.17 -0.55 8.46 8.38 3mjgX1 SER 57 HA 0.12 0.17 0.60 -0.75 4.49 4.63 3mjgX1 SER 57 HB2 0.08 0.02 0.15 -0.04 3.95 4.15 3mjgX1 SER 57 HB3 0.07 -0.01 0.14 -0.04 3.93 4.08 3mjgX1 ALA 58 H 0.26 0.07 -0.20 -0.55 8.40 7.99 3mjgX1 ALA 58 HA 0.08 0.18 0.83 -0.75 4.34 4.68 3mjgX1 ALA 58 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.28 3mjgX1 PRO 59 HA -0.50 0.00 0.31 -0.51 4.44 3.74 3mjgX1 PRO 59 HB2 -0.21 0.02 -0.24 -0.04 2.28 1.81 3mjgX1 PRO 59 HB3 -0.26 0.04 -0.05 -0.04 2.02 1.71 3mjgX1 PRO 59 HG2 -0.36 -0.00 0.01 -0.04 2.03 1.63 3mjgX1 PRO 59 HG3 -1.00 0.04 0.03 -0.04 2.03 1.05 3mjgX1 PRO 59 HD2 -0.33 0.09 0.14 -0.04 3.68 3.54 3mjgX1 PRO 59 HD3 -0.87 0.14 0.16 -0.04 3.65 3.04 3mjgX1 VAL 60 H -0.05 0.20 0.10 -0.55 8.24 7.95 3mjgX1 VAL 60 HA -0.09 0.15 0.73 -0.75 4.13 4.16 3mjgX1 VAL 60 HB -0.01 0.07 -0.49 -0.04 2.12 1.64 3mjgX1 VAL 60 HG13 -0.08 -0.01 -0.42 -0.04 0.97 0.42 3mjgX1 VAL 60 HG23 -0.30 -0.01 -0.24 -0.04 0.95 0.36 3mjgX1 VAL 61 H -0.17 0.96 0.35 -0.55 8.24 8.84 3mjgX1 VAL 61 HA -0.04 0.14 0.63 -0.75 4.13 4.10 3mjgX1 VAL 61 HB 0.04 0.05 -0.10 -0.04 2.12 2.07 3mjgX1 VAL 61 HG13 0.03 0.04 -0.03 -0.04 0.97 0.96 3mjgX1 VAL 61 HG23 -0.03 -0.02 -0.21 -0.04 0.95 0.65 3mjgX1 TRP 62 H 0.23 0.20 0.12 -0.55 7.97 7.97 3mjgX1 TRP 62 HA 0.07 0.40 0.99 -0.75 4.62 5.33 3mjgX1 TRP 62 HB2 0.06 -0.01 0.04 -0.04 3.23 3.27 3mjgX1 TRP 62 HB3 0.09 0.02 -0.13 -0.04 3.23 3.18 3mjgX1 TRP 62 HD1 0.04 -0.09 -0.31 -0.04 7.22 6.83 3mjgX1 TRP 62 HE1 0.04 0.35 -0.14 -0.04 10.20 10.40 3mjgX1 TRP 62 HE3 0.12 0.09 -0.21 -0.04 7.59 7.55 3mjgX1 TRP 62 HZ2 0.03 -0.01 -0.50 -0.04 7.44 6.92 3mjgX1 TRP 62 HZ3 0.05 0.05 -0.39 -0.04 7.13 6.80 3mjgX1 TRP 62 HH2 0.02 -0.01 -0.24 -0.04 7.19 6.92 3mjgX1 GLU 63 H 0.33 0.57 0.23 -0.55 8.60 9.17 3mjgX1 GLU 63 HA 0.14 0.20 0.77 -0.75 4.29 4.65 3mjgX1 GLU 63 HB2 0.08 -0.04 -0.33 -0.04 2.09 1.76 3mjgX1 GLU 63 HB3 0.08 0.03 -0.27 -0.04 1.99 1.78 3mjgX1 GLU 63 HG2 0.11 0.03 -0.18 -0.04 2.34 2.27 3mjgX1 GLU 63 HG3 0.23 -0.06 -0.05 -0.04 2.34 2.41 3mjgX1 ARG 64 H 0.05 0.48 -0.09 -0.55 8.46 8.34 3mjgX1 ARG 64 HA -0.15 0.18 0.83 -0.75 4.34 4.44 3mjgX1 ARG 64 HB2 -0.28 -0.02 -0.06 -0.04 1.90 1.51 3mjgX1 ARG 64 HB3 -0.10 0.05 0.10 -0.04 1.80 1.81 3mjgX1 ARG 64 HG2 -0.34 -0.01 -0.05 -0.04 1.67 1.23 3mjgX1 ARG 64 HG3 -0.26 -0.02 -0.18 -0.04 1.67 1.17 3mjgX1 ARG 64 HD2 -0.82 0.15 0.26 -0.04 3.22 2.77 3mjgX1 ARG 64 HD3 -2.81 -0.07 -0.05 -0.04 3.22 0.25 3mjgX1 MET 65 H -0.06 0.21 0.10 -0.55 8.47 8.17 3mjgX1 MET 65 HA -0.01 0.04 0.35 -0.75 4.52 4.14 3mjgX1 MET 65 HB2 -0.03 0.24 0.08 -0.04 2.15 2.39 3mjgX1 MET 65 HB3 -0.02 -0.03 0.24 -0.04 2.03 2.18 3mjgX1 MET 65 HG2 -0.11 0.02 -0.18 -0.04 2.63 2.32 3mjgX1 MET 65 HG3 -0.04 0.02 0.01 -0.04 2.56 2.50 3mjgX1 MET 65 HE3 -0.00 -0.01 0.05 -0.04 2.10 2.10 3mjgX1 SER 66 H 0.03 0.06 -0.26 -0.55 8.46 7.75 3mjgX1 SER 66 HA 0.01 -0.02 0.19 -0.75 4.49 3.92 3mjgX1 SER 66 HB2 0.01 0.27 -0.05 -0.04 3.95 4.13 3mjgX1 SER 66 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 3mjgX1 GLN 67 H 0.01 0.45 -0.91 -0.55 8.47 7.48 3mjgX1 GLN 67 HA 0.02 0.11 1.00 -0.75 4.36 4.74 3mjgX1 GLN 67 HB2 0.01 0.06 0.07 -0.04 2.15 2.24 3mjgX1 GLN 67 HB3 0.02 0.00 -0.04 -0.04 2.02 1.96 3mjgX1 GLN 67 HG2 0.01 0.05 -0.26 -0.04 2.40 2.15 3mjgX1 GLN 67 HG3 0.01 0.12 -0.08 -0.04 2.39 2.40 3mjgX1 GLN 67 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3mjgX1 GLN 67 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 3mjgX1 GLU 68 H 0.04 0.09 0.07 -0.55 8.60 8.25 3mjgX1 GLU 68 HA 0.10 0.11 0.58 -0.75 4.29 4.33 3mjgX1 GLU 68 HB2 0.09 0.08 0.05 -0.04 2.09 2.27 3mjgX1 GLU 68 HB3 0.07 -0.06 0.07 -0.04 1.99 2.03 3mjgX1 GLU 68 HG2 0.03 -0.06 0.10 -0.04 2.34 2.37 3mjgX1 GLU 68 HG3 0.04 0.00 0.12 -0.04 2.34 2.46 3mjgX1 PRO 69 HA 0.04 0.10 0.50 -0.51 4.44 4.57 3mjgX1 PRO 69 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 3mjgX1 PRO 69 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 3mjgX1 PRO 69 HG2 0.10 -0.00 -0.18 -0.04 2.03 1.90 3mjgX1 PRO 69 HG3 0.09 -0.01 -0.09 -0.04 2.03 1.98 3mjgX1 PRO 69 HD2 0.17 0.42 0.11 -0.04 3.68 4.33 3mjgX1 PRO 69 HD3 0.08 -0.01 0.21 -0.04 3.65 3.89 3mjgX1 PRO 70 HA 0.04 0.01 0.46 -0.51 4.44 4.44 3mjgX1 PRO 70 HB2 0.01 -0.01 0.22 -0.04 2.28 2.46 3mjgX1 PRO 70 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 3mjgX1 PRO 70 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 3mjgX1 PRO 70 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 3mjgX1 PRO 70 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 3mjgX1 PRO 70 HD3 0.02 0.13 0.22 -0.04 3.65 3.99 3mjgX1 GLN 71 H 0.06 0.12 0.30 -0.55 8.47 8.40 3mjgX1 GLN 71 HA 0.07 0.23 0.90 -0.75 4.36 4.80 3mjgX1 GLN 71 HB2 0.12 -0.03 0.01 -0.04 2.15 2.20 3mjgX1 GLN 71 HB3 0.20 -0.13 -0.01 -0.04 2.02 2.04 3mjgX1 GLN 71 HG2 0.22 -0.06 -0.21 -0.04 2.40 2.31 3mjgX1 GLN 71 HG3 0.13 0.64 -0.05 -0.04 2.39 3.07 3mjgX1 GLN 71 HE21 0.14 -0.12 0.10 -0.04 6.97 7.06 3mjgX1 GLN 71 HE22 0.14 0.19 -0.01 -0.04 7.69 7.97 3mjgX1 GLU 72 H 0.11 0.23 0.14 -0.55 8.60 8.53 3mjgX1 GLU 72 HA 0.06 0.12 0.84 -0.75 4.29 4.56 3mjgX1 GLU 72 HB2 0.05 -0.00 0.22 -0.04 2.09 2.32 3mjgX1 GLU 72 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 3mjgX1 GLU 72 HG2 0.03 0.12 -0.04 -0.04 2.34 2.41 3mjgX1 GLU 72 HG3 0.03 0.02 -0.20 -0.04 2.34 2.15 3mjgX1 MET 73 H 0.07 0.13 0.12 -0.55 8.47 8.25 3mjgX1 MET 73 HA 0.10 0.29 1.03 -0.75 4.52 5.19 3mjgX1 MET 73 HB2 0.07 -0.04 0.11 -0.04 2.15 2.24 3mjgX1 MET 73 HB3 0.08 0.06 0.21 -0.04 2.03 2.35 3mjgX1 MET 73 HG2 0.09 0.07 0.08 -0.04 2.63 2.84 3mjgX1 MET 73 HG3 0.09 -0.14 -0.03 -0.04 2.56 2.43 3mjgX1 MET 73 HE3 0.02 0.10 0.11 -0.04 2.10 2.28 3mjgX1 ALA 74 H 0.11 0.55 0.43 -0.55 8.40 8.95 3mjgX1 ALA 74 HA 0.08 0.04 0.51 -0.75 4.34 4.21 3mjgX1 ALA 74 HB3 0.05 0.04 -0.05 -0.04 1.41 1.40 3mjgX1 LYS 75 H 0.04 0.18 0.22 -0.55 8.42 8.30 3mjgX1 LYS 75 HA -0.10 0.30 1.12 -0.75 4.32 4.89 3mjgX1 LYS 75 HB2 -0.24 0.07 0.01 -0.04 1.87 1.67 3mjgX1 LYS 75 HB3 0.08 0.03 -0.03 -0.04 1.79 1.83 3mjgX1 LYS 75 HG2 0.08 0.02 -0.04 -0.04 1.46 1.48 3mjgX1 LYS 75 HG3 0.07 -0.08 0.06 -0.04 1.46 1.46 3mjgX1 LYS 75 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3mjgX1 LYS 75 HD3 -0.04 0.04 -0.24 -0.04 1.68 1.39 3mjgX1 LYS 75 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 3mjgX1 LYS 75 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 3mjgX1 ALA 76 H -0.27 0.88 0.36 -0.55 8.40 8.82 3mjgX1 ALA 76 HA -0.06 0.17 0.92 -0.75 4.34 4.62 3mjgX1 ALA 76 HB3 -0.08 -0.04 0.05 -0.04 1.41 1.30 3mjgX1 GLN 77 H -0.05 0.19 0.16 -0.55 8.47 8.23 3mjgX1 GLN 77 HA -0.06 0.12 0.39 -0.75 4.36 4.06 3mjgX1 GLN 77 HB2 -0.03 0.02 0.15 -0.04 2.15 2.25 3mjgX1 GLN 77 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 3mjgX1 GLN 77 HG2 -0.03 0.02 0.10 -0.04 2.40 2.45 3mjgX1 GLN 77 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.36 3mjgX1 GLN 77 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 3mjgX1 GLN 77 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 3mjgX1 ASP 78 H -0.06 0.01 -0.33 -0.55 8.40 7.48 3mjgX1 ASP 78 HA -0.04 0.15 0.48 -0.75 4.63 4.46 3mjgX1 ASP 78 HB2 -0.03 0.05 0.11 -0.04 2.71 2.79 3mjgX1 ASP 78 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 3mjgX1 GLY 79 H -0.13 0.48 -0.52 -0.55 8.43 7.71 3mjgX1 GLY 79 HA2 -0.20 0.03 0.27 -0.51 4.01 3.59 3mjgX1 GLY 79 HA3 -0.09 0.13 0.70 -0.51 4.01 4.24 3mjgX1 THR 80 H -0.20 -0.08 -0.01 -0.55 8.28 7.44 3mjgX1 THR 80 HA -0.11 0.34 0.82 -0.75 4.39 4.68 3mjgX1 THR 80 HB -0.09 -0.19 -0.00 -0.04 4.32 4.00 3mjgX1 THR 80 HG23 -0.01 0.01 -0.21 -0.04 1.22 0.97 3mjgX1 PHE 81 H 0.10 0.75 0.34 -0.55 8.34 8.97 3mjgX1 PHE 81 HA 0.02 0.16 1.06 -0.75 4.62 5.11 3mjgX1 PHE 81 HB2 0.03 0.28 -0.19 -0.04 3.15 3.22 3mjgX1 PHE 81 HB3 0.02 -0.08 -0.06 -0.04 3.06 2.89 3mjgX1 PHE 81 HD2 0.02 0.07 -0.51 -0.04 7.28 6.82 3mjgX1 PHE 81 HE2 0.01 0.07 -0.02 -0.04 7.38 7.40 3mjgX1 PHE 81 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.19 3mjgX1 SER 82 H 0.17 0.55 0.40 -0.55 8.46 9.04 3mjgX1 SER 82 HA 0.07 0.41 1.13 -0.75 4.49 5.34 3mjgX1 SER 82 HB2 0.08 0.01 0.00 -0.04 3.95 4.00 3mjgX1 SER 82 HB3 0.05 -0.06 -0.34 -0.04 3.93 3.54 3mjgX1 SER 83 H 0.11 0.55 0.38 -0.55 8.46 8.96 3mjgX1 SER 83 HA 0.15 0.21 0.84 -0.75 4.49 4.94 3mjgX1 SER 83 HB2 0.08 0.18 -0.17 -0.04 3.95 3.99 3mjgX1 SER 83 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.79 3mjgX1 VAL 84 H 0.18 0.33 0.21 -0.55 8.24 8.41 3mjgX1 VAL 84 HA 0.26 0.41 1.25 -0.75 4.13 5.30 3mjgX1 VAL 84 HB 0.05 0.07 0.03 -0.04 2.12 2.22 3mjgX1 VAL 84 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.87 3mjgX1 VAL 84 HG23 0.05 0.01 0.05 -0.04 0.95 1.02 3mjgX1 LEU 85 H -0.28 0.28 0.22 -0.55 8.37 8.04 3mjgX1 LEU 85 HA -0.05 0.26 1.07 -0.75 4.35 4.87 3mjgX1 LEU 85 HB2 -0.15 0.10 -0.03 -0.04 1.64 1.52 3mjgX1 LEU 85 HB3 -0.25 -0.03 -0.08 -0.04 1.64 1.24 3mjgX1 LEU 85 HG -0.45 -0.04 -0.15 -0.04 1.64 0.95 3mjgX1 LEU 85 HD13 -0.31 0.01 -0.15 -0.04 0.93 0.44 3mjgX1 LEU 85 HD23 -1.86 -0.00 0.03 -0.04 0.89 -0.98 3mjgX1 THR 86 H -0.05 0.29 0.12 -0.55 8.28 8.10 3mjgX1 THR 86 HA -0.07 0.25 1.02 -0.75 4.39 4.84 3mjgX1 THR 86 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 3mjgX1 THR 86 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 3mjgX1 LEU 87 H -0.06 0.56 0.20 -0.55 8.37 8.52 3mjgX1 LEU 87 HA -0.04 0.07 0.55 -0.75 4.35 4.18 3mjgX1 LEU 87 HB2 -0.02 -0.13 0.16 -0.04 1.64 1.61 3mjgX1 LEU 87 HB3 -0.07 0.03 -0.04 -0.04 1.64 1.51 3mjgX1 LEU 87 HG -0.19 0.04 -0.08 -0.04 1.64 1.36 3mjgX1 LEU 87 HD13 -0.41 -0.01 -0.13 -0.04 0.93 0.34 3mjgX1 LEU 87 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 3mjgX1 THR 88 H -0.01 0.21 0.20 -0.55 8.28 8.13 3mjgX1 THR 88 HA -0.00 0.13 0.96 -0.75 4.39 4.73 3mjgX1 THR 88 HB -0.00 0.00 0.02 -0.04 4.32 4.30 3mjgX1 THR 88 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 3mjgX1 ASN 89 H -0.00 0.15 0.04 -0.55 8.53 8.17 3mjgX1 ASN 89 HA 0.00 0.16 0.32 -0.75 4.76 4.48 3mjgX1 ASN 89 HB2 0.00 -0.06 -0.05 -0.04 2.88 2.73 3mjgX1 ASN 89 HB3 0.00 0.07 0.07 -0.04 2.79 2.89 3mjgX1 ASN 89 HD21 0.00 -0.03 0.03 -0.04 7.03 6.98 3mjgX1 ASN 89 HD22 0.00 -0.02 0.01 -0.04 7.74 7.70 3mjgX1 LEU 90 H 0.00 0.54 -0.26 -0.55 8.37 8.11 3mjgX1 LEU 90 HA -0.01 0.08 0.23 -0.75 4.35 3.89 3mjgX1 LEU 90 HB2 -0.01 -0.06 -0.11 -0.04 1.64 1.42 3mjgX1 LEU 90 HB3 -0.02 0.02 -0.23 -0.04 1.64 1.37 3mjgX1 LEU 90 HG -0.01 0.15 -0.36 -0.04 1.64 1.38 3mjgX1 LEU 90 HD13 -0.04 -0.01 -0.32 -0.04 0.93 0.52 3mjgX1 LEU 90 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 3mjgX1 THR 91 H 0.00 0.25 0.20 -0.55 8.28 8.18 3mjgX1 THR 91 HA 0.01 0.12 0.81 -0.75 4.39 4.57 3mjgX1 THR 91 HB 0.01 0.19 -0.04 -0.04 4.32 4.44 3mjgX1 THR 91 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.08 3mjgX1 GLY 92 H 0.02 0.13 0.12 -0.55 8.43 8.15 3mjgX1 GLY 92 HA2 0.03 0.34 0.39 -0.51 4.01 4.27 3mjgX1 GLY 92 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 3mjgX1 LEU 93 H 0.02 0.03 -0.29 -0.55 8.37 7.58 3mjgX1 LEU 93 HA 0.02 0.12 0.41 -0.75 4.35 4.15 3mjgX1 LEU 93 HB2 0.01 0.00 -0.03 -0.04 1.64 1.59 3mjgX1 LEU 93 HB3 0.01 0.06 0.12 -0.04 1.64 1.79 3mjgX1 LEU 93 HG 0.02 -0.12 0.02 -0.04 1.64 1.52 3mjgX1 LEU 93 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 3mjgX1 LEU 93 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 3mjgX1 ASP 94 H 0.01 0.67 -0.42 -0.55 8.40 8.11 3mjgX1 ASP 94 HA 0.04 0.11 0.58 -0.75 4.63 4.60 3mjgX1 ASP 94 HB2 -0.00 0.07 0.02 -0.04 2.71 2.75 3mjgX1 ASP 94 HB3 0.04 -0.04 0.04 -0.04 2.70 2.71 3mjgX1 THR 95 H -0.00 0.40 -0.27 -0.55 8.28 7.86 3mjgX1 THR 95 HA -0.11 0.09 0.45 -0.75 4.39 4.05 3mjgX1 THR 95 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 3mjgX1 THR 95 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 3mjgX1 GLY 96 H -0.66 0.55 0.39 -0.55 8.43 8.16 3mjgX1 GLY 96 HA2 -0.62 -0.00 0.35 -0.51 4.01 3.22 3mjgX1 GLY 96 HA3 -0.29 0.22 0.93 -0.51 4.01 4.36 3mjgX1 GLU 97 H -0.26 0.09 0.20 -0.55 8.60 8.09 3mjgX1 GLU 97 HA -0.31 0.25 0.77 -0.75 4.29 4.25 3mjgX1 GLU 97 HB2 -0.11 -0.07 0.11 -0.04 2.09 1.98 3mjgX1 GLU 97 HB3 -0.68 -0.01 0.01 -0.04 1.99 1.27 3mjgX1 GLU 97 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 3mjgX1 GLU 97 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 3mjgX1 TYR 98 H -0.22 0.50 0.39 -0.55 8.29 8.42 3mjgX1 TYR 98 HA -0.01 0.16 0.80 -0.75 4.56 4.76 3mjgX1 TYR 98 HB2 -0.08 -0.04 0.08 -0.04 3.06 2.98 3mjgX1 TYR 98 HB3 0.05 -0.02 -0.05 -0.04 2.98 2.93 3mjgX1 TYR 98 HD2 -0.24 0.00 -0.28 -0.04 7.15 6.60 3mjgX1 TYR 98 HE2 -0.20 0.07 -0.13 -0.04 6.85 6.54 3mjgX1 PHE 99 H 0.35 0.51 0.29 -0.55 8.34 8.93 3mjgX1 PHE 99 HA 0.13 0.41 1.29 -0.75 4.62 5.69 3mjgX1 PHE 99 HB2 0.04 -0.05 0.01 -0.04 3.15 3.11 3mjgX1 PHE 99 HB3 -0.01 -0.01 -0.05 -0.04 3.06 2.96 3mjgX1 PHE 99 HD2 0.02 0.05 -0.18 -0.04 7.28 7.13 3mjgX1 PHE 99 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 3mjgX1 PHE 99 HZ 0.03 0.02 -0.07 -0.04 7.32 7.26 3mjgX1 CYS 100 H -0.01 0.51 0.34 -0.55 8.50 8.80 3mjgX1 CYS 100 HA -0.59 0.34 1.06 -0.75 4.58 4.63 3mjgX1 CYS 100 HB2 -1.41 0.00 -0.09 -0.04 2.97 1.44 3mjgX1 CYS 100 HB3 -0.41 -0.06 0.13 -0.04 2.97 2.59 3mjgX1 THR 101 H -0.21 0.83 0.30 -0.55 8.28 8.66 3mjgX1 THR 101 HA -0.18 0.27 0.97 -0.75 4.39 4.70 3mjgX1 THR 101 HB -0.05 -0.05 -0.09 -0.04 4.32 4.09 3mjgX1 THR 101 HG23 -0.06 0.00 -0.32 -0.04 1.22 0.80 3mjgX1 HIS 102 H 0.00 0.18 -0.13 -0.55 8.41 7.92 3mjgX1 HIS 102 HA -0.08 0.30 0.60 -0.75 4.63 4.69 3mjgX1 HIS 102 HB2 -0.05 -0.02 0.18 -0.04 3.26 3.32 3mjgX1 HIS 102 HB3 -0.07 -0.02 0.27 -0.04 3.20 3.34 3mjgX1 HIS 102 HD2 -0.04 0.08 0.07 -0.04 6.97 7.04 3mjgX1 HIS 102 HE1 -0.00 -0.17 -0.04 -0.04 7.75 7.50 3mjgX1 ASN 103 H -0.02 0.08 -0.40 -0.55 8.53 7.64 3mjgX1 ASN 103 HA -0.02 0.47 1.50 -0.75 4.76 5.96 3mjgX1 ASN 103 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.89 3mjgX1 ASN 103 HB3 -0.02 -0.00 -0.09 -0.04 2.79 2.64 3mjgX1 ASN 103 HD21 -0.02 0.03 -0.12 -0.04 7.03 6.88 3mjgX1 ASN 103 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 3mjgX1 ASP 104 H -0.04 0.14 0.02 -0.55 8.40 7.98 3mjgX1 ASP 104 HA -0.06 0.08 0.08 -0.75 4.63 3.98 3mjgX1 ASP 104 HB2 -0.03 0.03 0.05 -0.04 2.71 2.72 3mjgX1 ASP 104 HB3 -0.03 0.01 0.08 -0.04 2.70 2.71 3mjgX1 ASP 111 HA -0.03 -0.04 0.10 -0.75 4.63 3.90 3mjgX1 ASP 111 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 3mjgX1 ASP 111 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 3mjgX1 GLU 112 H 0.01 0.22 0.08 -0.55 8.60 8.37 3mjgX1 GLU 112 HA 0.01 0.08 0.76 -0.75 4.29 4.39 3mjgX1 GLU 112 HB2 0.04 -0.02 0.21 -0.04 2.09 2.28 3mjgX1 GLU 112 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 3mjgX1 GLU 112 HG2 0.02 -0.00 0.04 -0.04 2.34 2.35 3mjgX1 GLU 112 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 3mjgX1 ARG 113 H 0.02 0.21 0.20 -0.55 8.46 8.33 3mjgX1 ARG 113 HA -0.05 0.21 0.83 -0.75 4.34 4.58 3mjgX1 ARG 113 HB2 0.02 0.01 0.03 -0.04 1.90 1.91 3mjgX1 ARG 113 HB3 -0.05 -0.03 -0.26 -0.04 1.80 1.43 3mjgX1 ARG 113 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 3mjgX1 ARG 113 HG3 0.17 -0.04 -0.37 -0.04 1.67 1.39 3mjgX1 ARG 113 HD2 -0.40 -0.03 -0.15 -0.04 3.22 2.60 3mjgX1 ARG 113 HD3 -0.29 -0.04 -0.16 -0.04 3.22 2.69 3mjgX1 LYS 114 H 0.01 0.35 0.27 -0.55 8.42 8.50 3mjgX1 LYS 114 HA 0.06 0.17 0.95 -0.75 4.32 4.74 3mjgX1 LYS 114 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.80 3mjgX1 LYS 114 HB3 0.00 0.03 -0.07 -0.04 1.79 1.71 3mjgX1 LYS 114 HG2 -0.03 0.00 -0.26 -0.04 1.46 1.13 3mjgX1 LYS 114 HG3 -0.03 -0.02 -0.21 -0.04 1.46 1.16 3mjgX1 LYS 114 HD2 0.03 -0.02 0.06 -0.04 1.69 1.71 3mjgX1 LYS 114 HD3 0.03 0.07 0.16 -0.04 1.68 1.90 3mjgX1 LYS 114 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 3mjgX1 LYS 114 HE3 0.02 -0.06 0.06 -0.04 2.99 2.97 3mjgX1 ARG 115 H 0.10 0.20 0.17 -0.55 8.46 8.38 3mjgX1 ARG 115 HA -0.13 0.27 1.13 -0.75 4.34 4.86 3mjgX1 ARG 115 HB2 -0.39 0.01 0.00 -0.04 1.90 1.49 3mjgX1 ARG 115 HB3 0.30 -0.04 -0.04 -0.04 1.80 1.98 3mjgX1 ARG 115 HG2 0.09 -0.03 0.10 -0.04 1.67 1.79 3mjgX1 ARG 115 HG3 0.03 0.03 -0.22 -0.04 1.67 1.46 3mjgX1 ARG 115 HD2 0.21 -0.00 -0.06 -0.04 3.22 3.33 3mjgX1 ARG 115 HD3 0.11 -0.00 -0.03 -0.04 3.22 3.25 3mjgX1 LEU 116 H -0.11 0.64 0.43 -0.55 8.37 8.79 3mjgX1 LEU 116 HA 0.03 0.28 1.00 -0.75 4.35 4.90 3mjgX1 LEU 116 HB2 0.16 0.06 0.08 -0.04 1.64 1.90 3mjgX1 LEU 116 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.46 3mjgX1 LEU 116 HG 0.07 -0.01 0.07 -0.04 1.64 1.72 3mjgX1 LEU 116 HD13 0.19 0.03 -0.37 -0.04 0.93 0.74 3mjgX1 LEU 116 HD23 0.10 -0.02 -0.14 -0.04 0.89 0.79 3mjgX1 TYR 117 H 0.07 0.59 0.38 -0.55 8.29 8.78 3mjgX1 TYR 117 HA -0.11 0.28 1.07 -0.75 4.56 5.04 3mjgX1 TYR 117 HB2 -0.09 -0.04 -0.00 -0.04 3.06 2.89 3mjgX1 TYR 117 HB3 -0.09 -0.08 0.12 -0.04 2.98 2.89 3mjgX1 TYR 117 HD2 -0.52 -0.05 -0.26 -0.04 7.15 6.28 3mjgX1 TYR 117 HE2 -0.82 0.04 -0.06 -0.04 6.85 5.97 3mjgX1 ILE 118 H -0.53 0.73 0.29 -0.55 8.25 8.19 3mjgX1 ILE 118 HA -0.16 0.09 1.00 -0.75 4.18 4.35 3mjgX1 ILE 118 HB -0.29 0.17 0.10 -0.04 1.89 1.83 3mjgX1 ILE 118 HG12 -0.40 -0.05 -0.23 -0.04 1.49 0.76 3mjgX1 ILE 118 HG13 -0.42 0.02 -0.28 -0.04 1.21 0.49 3mjgX1 ILE 118 HG23 -0.30 -0.03 -0.29 -0.04 0.93 0.26 3mjgX1 ILE 118 HD13 -1.10 0.00 -0.15 -0.04 0.88 -0.41 3mjgX1 PHE 119 H 0.10 0.82 0.35 -0.55 8.34 9.06 3mjgX1 PHE 119 HA 0.06 0.11 0.90 -0.75 4.62 4.94 3mjgX1 PHE 119 HB2 0.01 0.13 0.33 -0.04 3.15 3.58 3mjgX1 PHE 119 HB3 0.01 0.01 0.09 -0.04 3.06 3.13 3mjgX1 PHE 119 HD2 0.10 0.11 -0.17 -0.04 7.28 7.28 3mjgX1 PHE 119 HE2 0.02 0.04 -0.19 -0.04 7.38 7.21 3mjgX1 PHE 119 HZ -0.10 -0.13 -0.40 -0.04 7.32 6.64 3mjgX1 VAL 120 H 0.10 0.21 0.05 -0.55 8.24 8.05 3mjgX1 VAL 120 HA 0.03 0.33 0.99 -0.75 4.13 4.72 3mjgX1 VAL 120 HB 0.02 -0.05 -0.07 -0.04 2.12 1.97 3mjgX1 VAL 120 HG13 -0.00 0.01 -0.44 -0.04 0.97 0.49 3mjgX1 VAL 120 HG23 -0.05 0.00 -0.41 -0.04 0.95 0.45 3mjgX1 PRO 121 HA 0.04 -0.09 0.08 -0.51 4.44 3.96 3mjgX1 PRO 121 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.26 3mjgX1 PRO 121 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.92 3mjgX1 PRO 121 HG2 -0.02 0.00 -0.00 -0.04 2.03 1.96 3mjgX1 PRO 121 HG3 -0.02 -0.00 0.12 -0.04 2.03 2.09 3mjgX1 PRO 121 HD2 0.02 0.25 0.05 -0.04 3.68 3.96 3mjgX1 PRO 121 HD3 0.10 0.12 -0.42 -0.04 3.65 3.42 3mjgX1 ASP 122 H 0.02 0.14 0.07 -0.55 8.40 8.09 3mjgX1 ASP 122 HA 0.01 0.13 0.70 -0.75 4.63 4.72 3mjgX1 ASP 122 HB2 0.02 0.22 -0.12 -0.04 2.71 2.78 3mjgX1 ASP 122 HB3 0.02 0.00 0.20 -0.04 2.70 2.88 3mjgX1 PRO 123 HA -0.01 0.13 0.46 -0.51 4.44 4.52 3mjgX1 PRO 123 HB2 -0.00 0.06 -0.01 -0.04 2.28 2.28 3mjgX1 PRO 123 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 3mjgX1 PRO 123 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 3mjgX1 PRO 123 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 3mjgX1 PRO 123 HD2 0.00 0.14 0.22 -0.04 3.68 4.01 3mjgX1 PRO 123 HD3 -0.00 0.14 0.07 -0.04 3.65 3.81 3mjgX1 THR 124 H 0.01 0.07 -0.21 -0.55 8.28 7.59 3mjgX1 THR 124 HA 0.01 0.10 0.40 -0.75 4.39 4.14 3mjgX1 THR 124 HB 0.01 0.02 0.14 -0.04 4.32 4.45 3mjgX1 THR 124 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 3mjgX1 VAL 125 H 0.01 0.38 -0.65 -0.55 8.24 7.43 3mjgX1 VAL 125 HA 0.03 0.14 0.98 -0.75 4.13 4.52 3mjgX1 VAL 125 HB 0.02 0.06 0.09 -0.04 2.12 2.26 3mjgX1 VAL 125 HG13 0.04 0.05 -0.33 -0.04 0.97 0.69 3mjgX1 VAL 125 HG23 0.03 -0.06 -0.17 -0.04 0.95 0.71 3mjgX1 GLY 126 H 0.04 0.13 0.02 -0.55 8.43 8.07 3mjgX1 GLY 126 HA2 -0.06 0.13 0.64 -0.51 4.01 4.21 3mjgX1 GLY 126 HA3 0.03 -0.04 0.35 -0.51 4.01 3.84 3mjgX1 PHE 127 H 0.25 0.09 0.06 -0.55 8.34 8.19 3mjgX1 PHE 127 HA 0.09 0.16 0.59 -0.75 4.62 4.70 3mjgX1 PHE 127 HB2 0.07 -0.07 0.02 -0.04 3.15 3.13 3mjgX1 PHE 127 HB3 0.11 0.12 -0.05 -0.04 3.06 3.20 3mjgX1 PHE 127 HD2 0.09 0.04 -0.37 -0.04 7.28 7.00 3mjgX1 PHE 127 HE2 0.07 0.11 -0.34 -0.04 7.38 7.17 3mjgX1 PHE 127 HZ 0.07 -0.03 -0.64 -0.04 7.32 6.68 3mjgX1 LEU 128 H 0.24 0.89 0.31 -0.55 8.37 9.26 3mjgX1 LEU 128 HA 0.11 0.01 0.37 -0.75 4.35 4.08 3mjgX1 LEU 128 HB2 0.15 -0.02 0.08 -0.04 1.64 1.82 3mjgX1 LEU 128 HB3 0.09 0.08 -0.06 -0.04 1.64 1.71 3mjgX1 LEU 128 HG 0.07 0.08 -0.12 -0.04 1.64 1.63 3mjgX1 LEU 128 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 3mjgX1 LEU 128 HD23 0.14 -0.02 -0.44 -0.04 0.89 0.53 3mjgX1 PRO 129 HA 0.07 0.01 0.51 -0.51 4.44 4.51 3mjgX1 PRO 129 HB2 0.04 -0.00 0.01 -0.04 2.28 2.29 3mjgX1 PRO 129 HB3 0.05 0.00 0.13 -0.04 2.02 2.17 3mjgX1 PRO 129 HG2 0.04 0.03 0.14 -0.04 2.03 2.20 3mjgX1 PRO 129 HG3 0.04 -0.01 0.10 -0.04 2.03 2.12 3mjgX1 PRO 129 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 3mjgX1 PRO 129 HD3 0.07 0.12 0.21 -0.04 3.65 4.01 3mjgX1 ASN 130 H 0.04 0.14 0.21 -0.55 8.53 8.38 3mjgX1 ASN 130 HA 0.05 0.21 0.84 -0.75 4.76 5.11 3mjgX1 ASN 130 HB2 0.09 -0.09 0.10 -0.04 2.88 2.94 3mjgX1 ASN 130 HB3 0.09 0.13 -0.00 -0.04 2.79 2.96 3mjgX1 ASN 130 HD21 0.33 -0.05 -0.11 -0.04 7.03 7.16 3mjgX1 ASN 130 HD22 0.16 0.10 -0.03 -0.04 7.74 7.94 3mjgX1 ASP 131 H 0.05 0.15 0.15 -0.55 8.40 8.21 3mjgX1 ASP 131 HA 0.04 0.11 0.47 -0.75 4.63 4.50 3mjgX1 ASP 131 HB2 0.06 -0.12 0.05 -0.04 2.71 2.67 3mjgX1 ASP 131 HB3 0.05 0.01 0.15 -0.04 2.70 2.86 3mjgX1 ALA 132 H 0.06 0.17 0.21 -0.55 8.40 8.29 3mjgX1 ALA 132 HA 0.08 0.12 0.39 -0.75 4.34 4.17 3mjgX1 ALA 132 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 3mjgX1 GLU 133 H 0.10 0.00 -0.34 -0.55 8.60 7.82 3mjgX1 GLU 133 HA 0.20 0.09 0.49 -0.75 4.29 4.31 3mjgX1 GLU 133 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 3mjgX1 GLU 133 HB3 0.08 -0.04 0.03 -0.04 1.99 2.03 3mjgX1 GLU 133 HG2 0.11 0.09 -0.17 -0.04 2.34 2.32 3mjgX1 GLU 133 HG3 0.12 0.00 0.08 -0.04 2.34 2.50 3mjgX1 GLU 134 H 0.10 0.32 -0.18 -0.55 8.60 8.29 3mjgX1 GLU 134 HA 0.12 0.13 0.55 -0.75 4.29 4.33 3mjgX1 GLU 134 HB2 0.13 0.04 -0.07 -0.04 2.09 2.16 3mjgX1 GLU 134 HB3 0.13 0.04 0.09 -0.04 1.99 2.21 3mjgX1 GLU 134 HG2 0.08 -0.11 0.12 -0.04 2.34 2.39 3mjgX1 GLU 134 HG3 0.08 0.04 0.06 -0.04 2.34 2.49 3mjgX1 LEU 135 H 0.08 0.20 -0.37 -0.55 8.37 7.73 3mjgX1 LEU 135 HA -0.11 0.04 0.44 -0.75 4.35 3.97 3mjgX1 LEU 135 HB2 -0.05 0.09 0.17 -0.04 1.64 1.80 3mjgX1 LEU 135 HB3 -0.36 -0.04 0.03 -0.04 1.64 1.23 3mjgX1 LEU 135 HG -0.42 0.24 0.04 -0.04 1.64 1.46 3mjgX1 LEU 135 HD13 -0.42 -0.01 -0.18 -0.04 0.93 0.28 3mjgX1 LEU 135 HD23 -0.10 -0.04 -0.02 -0.04 0.89 0.68 3mjgX1 PHE 136 H 0.25 0.29 -0.23 -0.55 8.34 8.09 3mjgX1 PHE 136 HA -0.04 0.11 0.95 -0.75 4.62 4.88 3mjgX1 PHE 136 HB2 0.02 0.03 0.15 -0.04 3.15 3.31 3mjgX1 PHE 136 HB3 -0.79 -0.04 -0.02 -0.04 3.06 2.17 3mjgX1 PHE 136 HD2 -0.10 0.13 0.01 -0.04 7.28 7.28 3mjgX1 PHE 136 HE2 -0.11 -0.04 -0.03 -0.04 7.38 7.16 3mjgX1 PHE 136 HZ -0.12 -0.03 -0.03 -0.04 7.32 7.10 3mjgX1 ILE 137 H -0.06 0.74 0.24 -0.55 8.25 8.62 3mjgX1 ILE 137 HA 0.05 0.20 0.96 -0.75 4.18 4.63 3mjgX1 ILE 137 HB 0.01 -0.08 0.17 -0.04 1.89 1.95 3mjgX1 ILE 137 HG12 0.05 0.14 -0.15 -0.04 1.49 1.49 3mjgX1 ILE 137 HG13 0.05 -0.01 -0.34 -0.04 1.21 0.87 3mjgX1 ILE 137 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 3mjgX1 ILE 137 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.65 3mjgX1 PHE 138 H 0.16 0.21 0.02 -0.55 8.34 8.18 3mjgX1 PHE 138 HA 0.14 0.31 0.88 -0.75 4.62 5.19 3mjgX1 PHE 138 HB2 0.01 -0.00 0.12 -0.04 3.15 3.24 3mjgX1 PHE 138 HB3 -0.01 -0.03 0.03 -0.04 3.06 3.02 3mjgX1 PHE 138 HD2 -0.12 0.06 -0.01 -0.04 7.28 7.17 3mjgX1 PHE 138 HE2 -0.68 -0.00 -0.05 -0.04 7.38 6.61 3mjgX1 PHE 138 HZ -0.50 -0.01 -0.05 -0.04 7.32 6.72 3mjgX1 LEU 139 H 0.26 0.52 0.46 -0.55 8.37 9.06 3mjgX1 LEU 139 HA 0.12 0.17 0.96 -0.75 4.35 4.85 3mjgX1 LEU 139 HB2 0.12 -0.05 -0.00 -0.04 1.64 1.67 3mjgX1 LEU 139 HB3 0.09 0.04 0.12 -0.04 1.64 1.85 3mjgX1 LEU 139 HG 0.12 0.03 -0.52 -0.04 1.64 1.22 3mjgX1 LEU 139 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 3mjgX1 LEU 139 HD23 0.08 0.03 -0.08 -0.04 0.89 0.89 3mjgX1 THR 140 H 0.07 0.12 0.21 -0.55 8.28 8.13 3mjgX1 THR 140 HA 0.07 0.25 0.97 -0.75 4.39 4.92 3mjgX1 THR 140 HB 0.01 -0.00 0.04 -0.04 4.32 4.33 3mjgX1 THR 140 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 3mjgX1 GLU 141 H 0.06 0.10 0.15 -0.55 8.60 8.36 3mjgX1 GLU 141 HA 0.04 0.19 0.70 -0.75 4.29 4.46 3mjgX1 GLU 141 HB2 0.03 0.02 0.09 -0.04 2.09 2.18 3mjgX1 GLU 141 HB3 0.03 0.07 -0.08 -0.04 1.99 1.96 3mjgX1 GLU 141 HG2 0.04 -0.13 -0.03 -0.04 2.34 2.18 3mjgX1 GLU 141 HG3 0.03 0.09 -0.20 -0.04 2.34 2.21 3mjgX1 ILE 142 H 0.03 0.15 0.13 -0.55 8.25 8.01 3mjgX1 ILE 142 HA 0.04 0.11 0.63 -0.75 4.18 4.21 3mjgX1 ILE 142 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 3mjgX1 ILE 142 HG12 0.03 -0.03 0.05 -0.04 1.49 1.50 3mjgX1 ILE 142 HG13 0.03 0.01 0.02 -0.04 1.21 1.23 3mjgX1 ILE 142 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 3mjgX1 ILE 142 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 3mjgX1 THR 143 H 0.04 0.30 0.22 -0.55 8.28 8.29 3mjgX1 THR 143 HA 0.02 0.09 0.61 -0.75 4.39 4.36 3mjgX1 THR 143 HB 0.02 -0.13 0.16 -0.04 4.32 4.34 3mjgX1 THR 143 HG23 0.03 -0.03 -0.42 -0.04 1.22 0.75 3mjgX1 GLU 144 H 0.02 0.07 0.13 -0.55 8.60 8.27 3mjgX1 GLU 144 HA 0.00 0.10 0.41 -0.75 4.29 4.05 3mjgX1 GLU 144 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 3mjgX1 GLU 144 HB3 0.02 0.01 -0.08 -0.04 1.99 1.90 3mjgX1 GLU 144 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 3mjgX1 GLU 144 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.20 3mjgX1 ILE 145 H 0.09 0.51 0.40 -0.55 8.25 8.70 3mjgX1 ILE 145 HA 0.07 0.15 0.83 -0.75 4.18 4.47 3mjgX1 ILE 145 HB 0.36 0.00 0.01 -0.04 1.89 2.21 3mjgX1 ILE 145 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 3mjgX1 ILE 145 HG13 0.10 0.14 -0.65 -0.04 1.21 0.75 3mjgX1 ILE 145 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.62 3mjgX1 ILE 145 HD13 0.15 -0.05 -0.06 -0.04 0.88 0.88 3mjgX1 THR 146 H 0.03 0.21 0.09 -0.55 8.28 8.06 3mjgX1 THR 146 HA 0.06 0.43 1.21 -0.75 4.39 5.33 3mjgX1 THR 146 HB -0.00 -0.04 0.03 -0.04 4.32 4.27 3mjgX1 THR 146 HG23 -0.04 -0.01 -0.57 -0.04 1.22 0.56 3mjgX1 ILE 147 H -0.03 0.62 0.16 -0.55 8.25 8.45 3mjgX1 ILE 147 HA -0.39 0.16 0.62 -0.75 4.18 3.81 3mjgX1 ILE 147 HB -0.09 -0.15 0.21 -0.04 1.89 1.83 3mjgX1 ILE 147 HG12 -0.44 0.05 -0.11 -0.04 1.49 0.95 3mjgX1 ILE 147 HG13 -0.70 -0.04 -0.10 -0.04 1.21 0.33 3mjgX1 ILE 147 HG23 -0.68 -0.01 -0.11 -0.04 0.93 0.10 3mjgX1 ILE 147 HD13 -0.70 0.01 -0.26 -0.04 0.88 -0.10 3mjgX1 PRO 148 HA -0.07 0.45 0.58 -0.51 4.44 4.88 3mjgX1 PRO 148 HB2 0.03 -0.03 0.20 -0.04 2.28 2.44 3mjgX1 PRO 148 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 3mjgX1 PRO 148 HG2 0.06 -0.03 -0.04 -0.04 2.03 1.98 3mjgX1 PRO 148 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 3mjgX1 PRO 148 HD2 -0.41 0.03 0.15 -0.04 3.68 3.41 3mjgX1 PRO 148 HD3 -0.11 0.41 0.22 -0.04 3.65 4.13 3mjgX1 CYS 149 H -0.10 0.30 -0.24 -0.55 8.50 7.91 3mjgX1 CYS 149 HA 0.14 0.14 0.68 -0.75 4.58 4.79 3mjgX1 CYS 149 HB2 -0.12 -0.03 -0.07 -0.04 2.97 2.72 3mjgX1 CYS 149 HB3 -0.11 -0.00 -0.04 -0.04 2.97 2.78 3mjgX1 ARG 150 H 0.26 0.25 0.17 -0.55 8.46 8.59 3mjgX1 ARG 150 HA 0.27 0.16 0.84 -0.75 4.34 4.86 3mjgX1 ARG 150 HB2 0.16 -0.05 -0.04 -0.04 1.90 1.93 3mjgX1 ARG 150 HB3 0.17 0.14 -0.05 -0.04 1.80 2.02 3mjgX1 ARG 150 HG2 0.00 0.03 -0.70 -0.04 1.67 0.96 3mjgX1 ARG 150 HG3 0.06 -0.11 -1.05 -0.04 1.67 0.52 3mjgX1 ARG 150 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 3mjgX1 ARG 150 HD3 0.09 0.01 -0.09 -0.04 3.22 3.19 3mjgX1 VAL 151 H 0.27 0.23 0.10 -0.55 8.24 8.28 3mjgX1 VAL 151 HA 0.09 0.22 0.90 -0.75 4.13 4.59 3mjgX1 VAL 151 HB -0.01 -0.12 0.10 -0.04 2.12 2.05 3mjgX1 VAL 151 HG13 -0.34 0.01 -0.30 -0.04 0.97 0.30 3mjgX1 VAL 151 HG23 0.22 0.01 -0.14 -0.04 0.95 0.99 3mjgX1 THR 152 H 0.07 0.24 0.13 -0.55 8.28 8.17 3mjgX1 THR 152 HA 0.23 0.23 0.64 -0.75 4.39 4.74 3mjgX1 THR 152 HB 0.10 0.16 -0.06 -0.04 4.32 4.47 3mjgX1 THR 152 HG23 0.06 0.04 -0.03 -0.04 1.22 1.25 3mjgX1 ASP 153 H 0.09 0.12 -0.08 -0.55 8.40 7.99 3mjgX1 ASP 153 HA -0.05 0.27 0.87 -0.75 4.63 4.96 3mjgX1 ASP 153 HB2 -0.01 -0.05 -0.05 -0.04 2.71 2.57 3mjgX1 ASP 153 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 3mjgX1 PRO 154 HA -0.75 0.11 0.36 -0.51 4.44 3.65 3mjgX1 PRO 154 HB2 -0.53 0.03 -0.06 -0.04 2.28 1.69 3mjgX1 PRO 154 HB3 -0.88 0.02 0.06 -0.04 2.02 1.17 3mjgX1 PRO 154 HG2 -0.76 0.06 0.01 -0.04 2.03 1.30 3mjgX1 PRO 154 HG3 -2.88 0.09 -0.03 -0.04 2.03 -0.83 3mjgX1 PRO 154 HD2 -0.32 0.08 0.14 -0.04 3.68 3.54 3mjgX1 PRO 154 HD3 -0.31 0.28 0.25 -0.04 3.65 3.82 3mjgX1 GLN 155 H -0.21 -0.00 -0.45 -0.55 8.47 7.26 3mjgX1 GLN 155 HA -0.19 0.24 0.87 -0.75 4.36 4.53 3mjgX1 GLN 155 HB2 -0.10 -0.04 -0.02 -0.04 2.15 1.94 3mjgX1 GLN 155 HB3 -0.08 0.01 0.08 -0.04 2.02 1.98 3mjgX1 GLN 155 HG2 -0.15 -0.04 -0.10 -0.04 2.40 2.07 3mjgX1 GLN 155 HG3 -0.09 -0.00 -0.03 -0.04 2.39 2.23 3mjgX1 GLN 155 HE21 -0.20 0.04 -0.13 -0.04 6.97 6.64 3mjgX1 GLN 155 HE22 -0.23 -0.07 -0.22 -0.04 7.69 7.13 3mjgX1 LEU 156 H -0.07 0.24 -0.21 -0.55 8.37 7.79 3mjgX1 LEU 156 HA -0.01 0.02 0.46 -0.75 4.35 4.07 3mjgX1 LEU 156 HB2 0.05 0.20 0.11 -0.04 1.64 1.96 3mjgX1 LEU 156 HB3 -0.02 0.06 -0.09 -0.04 1.64 1.56 3mjgX1 LEU 156 HG -0.03 -0.13 0.05 -0.04 1.64 1.49 3mjgX1 LEU 156 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 3mjgX1 LEU 156 HD23 -0.03 0.01 0.05 -0.04 0.89 0.87 3mjgX1 VAL 157 H 0.01 0.09 0.21 -0.55 8.24 7.99 3mjgX1 VAL 157 HA 0.05 0.15 0.66 -0.75 4.13 4.24 3mjgX1 VAL 157 HB 0.02 -0.08 0.17 -0.04 2.12 2.18 3mjgX1 VAL 157 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 3mjgX1 VAL 157 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 3mjgX1 VAL 158 H -0.10 0.24 0.16 -0.55 8.24 8.00 3mjgX1 VAL 158 HA 0.02 0.40 1.08 -0.75 4.13 4.87 3mjgX1 VAL 158 HB -1.10 -0.05 -0.02 -0.04 2.12 0.91 3mjgX1 VAL 158 HG13 0.17 0.02 -0.15 -0.04 0.97 0.96 3mjgX1 VAL 158 HG23 -0.12 0.02 -0.37 -0.04 0.95 0.44 3mjgX1 THR 159 H 0.17 0.62 0.37 -0.55 8.28 8.89 3mjgX1 THR 159 HA 0.14 0.22 0.99 -0.75 4.39 4.99 3mjgX1 THR 159 HB -0.24 0.04 0.03 -0.04 4.32 4.10 3mjgX1 THR 159 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 3mjgX1 LEU 160 H -0.49 0.22 0.26 -0.55 8.37 7.81 3mjgX1 LEU 160 HA -0.32 0.22 0.94 -0.75 4.35 4.44 3mjgX1 LEU 160 HB2 -1.74 0.04 0.09 -0.04 1.64 -0.02 3mjgX1 LEU 160 HB3 -0.51 -0.08 0.04 -0.04 1.64 1.05 3mjgX1 LEU 160 HG -0.98 -0.02 -0.04 -0.04 1.64 0.56 3mjgX1 LEU 160 HD13 -0.23 -0.01 -0.15 -0.04 0.93 0.50 3mjgX1 LEU 160 HD23 -0.20 0.02 0.02 -0.04 0.89 0.69 3mjgX1 HIS 161 H 0.04 0.72 0.36 -0.55 8.41 8.98 3mjgX1 HIS 161 HA -0.02 0.17 0.83 -0.75 4.63 4.86 3mjgX1 HIS 161 HB2 -0.03 -0.03 -0.19 -0.04 3.26 2.97 3mjgX1 HIS 161 HB3 -0.03 0.19 -0.10 -0.04 3.20 3.21 3mjgX1 HIS 161 HD2 -0.02 0.02 -0.49 -0.04 6.97 6.44 3mjgX1 HIS 161 HE1 -0.00 0.04 -0.17 -0.04 7.75 7.58 3mjgX1 GLU 162 H 0.07 0.14 0.04 -0.55 8.60 8.31 3mjgX1 GLU 162 HA -0.26 0.17 0.67 -0.75 4.29 4.11 3mjgX1 GLU 162 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.08 3mjgX1 GLU 162 HB3 -0.10 0.04 -0.10 -0.04 1.99 1.79 3mjgX1 GLU 162 HG2 -0.22 -0.02 0.05 -0.04 2.34 2.10 3mjgX1 GLU 162 HG3 -0.25 0.03 0.02 -0.04 2.34 2.09 3mjgX1 LYS 163 H -0.23 0.50 0.11 -0.55 8.42 8.24 3mjgX1 LYS 163 HA -0.09 0.02 0.15 -0.75 4.32 3.64 3mjgX1 LYS 163 HB2 -0.18 0.04 0.02 -0.04 1.87 1.70 3mjgX1 LYS 163 HB3 -0.09 -0.12 0.07 -0.04 1.79 1.61 3mjgX1 LYS 163 HG2 -0.08 0.02 -0.11 -0.04 1.46 1.25 3mjgX1 LYS 163 HG3 -0.14 0.01 -0.11 -0.04 1.46 1.18 3mjgX1 LYS 163 HD2 -0.10 -0.02 -0.03 -0.04 1.69 1.50 3mjgX1 LYS 163 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 3mjgX1 LYS 163 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 3mjgX1 LYS 163 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 3mjgX1 LYS 164 H -0.07 0.06 -0.16 -0.55 8.42 7.69 3mjgX1 LYS 164 HA -0.04 0.12 0.74 -0.75 4.32 4.39 3mjgX1 LYS 164 HB2 -0.03 -0.03 0.16 -0.04 1.87 1.93 3mjgX1 LYS 164 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.75 3mjgX1 LYS 164 HG2 -0.04 -0.06 -0.02 -0.04 1.46 1.30 3mjgX1 LYS 164 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.39 3mjgX1 LYS 164 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 3mjgX1 LYS 164 HD3 -0.04 0.11 -0.24 -0.04 1.68 1.47 3mjgX1 LYS 164 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.80 3mjgX1 LYS 164 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 3mjgX1 GLY 165 H -0.03 0.38 0.08 -0.55 8.43 8.32 3mjgX1 GLY 165 HA2 0.01 -0.06 0.40 -0.51 4.01 3.84 3mjgX1 GLY 165 HA3 0.02 0.03 0.36 -0.51 4.01 3.91 3mjgX1 ASP 166 H 0.03 0.07 0.15 -0.55 8.40 8.10 3mjgX1 ASP 166 HA 0.02 0.29 0.92 -0.75 4.63 5.11 3mjgX1 ASP 166 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 3mjgX1 ASP 166 HB3 0.03 0.01 -0.02 -0.04 2.70 2.69 3mjgX1 VAL 167 H 0.07 -0.02 0.04 -0.55 8.24 7.78 3mjgX1 VAL 167 HA 0.06 0.10 0.65 -0.75 4.13 4.19 3mjgX1 VAL 167 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 3mjgX1 VAL 167 HG13 -0.01 0.06 -0.08 -0.04 0.97 0.90 3mjgX1 VAL 167 HG23 0.02 -0.02 0.02 -0.04 0.95 0.93 3mjgX1 ALA 168 H -0.02 0.08 0.17 -0.55 8.40 8.08 3mjgX1 ALA 168 HA -0.67 0.24 0.55 -0.75 4.34 3.70 3mjgX1 ALA 168 HB3 -0.13 -0.01 0.11 -0.04 1.41 1.33 3mjgX1 LEU 169 H -0.31 0.63 0.35 -0.55 8.37 8.49 3mjgX1 LEU 169 HA -0.07 0.10 0.53 -0.75 4.35 4.16 3mjgX1 LEU 169 HB2 -0.17 -0.07 0.01 -0.04 1.64 1.38 3mjgX1 LEU 169 HB3 -0.05 0.02 -0.06 -0.04 1.64 1.51 3mjgX1 LEU 169 HG -0.07 0.12 -0.03 -0.04 1.64 1.62 3mjgX1 LEU 169 HD13 0.18 -0.02 -0.17 -0.04 0.93 0.88 3mjgX1 LEU 169 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.76 3mjgX1 PRO 170 HA -0.02 0.10 0.50 -0.51 4.44 4.51 3mjgX1 PRO 170 HB2 -0.02 0.01 0.18 -0.04 2.28 2.41 3mjgX1 PRO 170 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 3mjgX1 PRO 170 HG2 -0.06 0.03 0.13 -0.04 2.03 2.10 3mjgX1 PRO 170 HG3 -0.04 0.01 0.11 -0.04 2.03 2.07 3mjgX1 PRO 170 HD2 -0.05 0.06 0.13 -0.04 3.68 3.78 3mjgX1 PRO 170 HD3 -0.04 0.17 0.21 -0.04 3.65 3.94 3mjgX1 VAL 171 H 0.00 0.45 0.06 -0.55 8.24 8.19 3mjgX1 VAL 171 HA 0.01 0.23 0.99 -0.75 4.13 4.61 3mjgX1 VAL 171 HB -0.04 -0.05 -0.05 -0.04 2.12 1.94 3mjgX1 VAL 171 HG13 0.26 0.07 -0.25 -0.04 0.97 1.01 3mjgX1 VAL 171 HG23 -0.12 -0.04 -0.31 -0.04 0.95 0.44 3mjgX1 PRO 172 HA 0.12 0.00 0.49 -0.51 4.44 4.54 3mjgX1 PRO 172 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 3mjgX1 PRO 172 HB3 0.04 -0.01 0.14 -0.04 2.02 2.15 3mjgX1 PRO 172 HG2 0.05 0.17 0.22 -0.04 2.03 2.43 3mjgX1 PRO 172 HG3 0.02 -0.02 0.13 -0.04 2.03 2.12 3mjgX1 PRO 172 HD2 0.02 0.14 0.35 -0.04 3.68 4.15 3mjgX1 PRO 172 HD3 0.02 0.10 0.18 -0.04 3.65 3.91 3mjgX1 TYR 173 H 0.10 0.14 0.26 -0.55 8.29 8.23 3mjgX1 TYR 173 HA -0.34 0.26 0.95 -0.75 4.56 4.68 3mjgX1 TYR 173 HB2 -0.64 0.10 -0.06 -0.04 3.06 2.42 3mjgX1 TYR 173 HB3 -0.30 -0.04 0.06 -0.04 2.98 2.66 3mjgX1 TYR 173 HD2 -1.54 -0.02 -0.26 -0.04 7.15 5.30 3mjgX1 TYR 173 HE2 -0.71 0.02 -0.08 -0.04 6.85 6.04 3mjgX1 ASP 174 H -1.01 0.51 0.12 -0.55 8.40 7.48 3mjgX1 ASP 174 HA -0.22 0.16 0.87 -0.75 4.63 4.69 3mjgX1 ASP 174 HB2 -0.18 0.11 -0.06 -0.04 2.71 2.54 3mjgX1 ASP 174 HB3 -0.31 0.02 0.21 -0.04 2.70 2.58 3mjgX1 HIS 175 H -0.01 0.24 0.07 -0.55 8.41 8.16 3mjgX1 HIS 175 HA -0.21 0.10 0.27 -0.75 4.63 4.04 3mjgX1 HIS 175 HB2 0.01 -0.02 0.06 -0.04 3.26 3.27 3mjgX1 HIS 175 HB3 0.19 0.03 -0.03 -0.04 3.20 3.35 3mjgX1 HIS 175 HD2 0.11 -0.03 -0.08 -0.04 6.97 6.93 3mjgX1 HIS 175 HE1 0.06 -0.03 -0.00 -0.04 7.75 7.74 3mjgX1 GLN 176 H -0.20 -0.07 -0.56 -0.55 8.47 7.09 3mjgX1 GLN 176 HA -0.68 0.20 0.61 -0.75 4.36 3.74 3mjgX1 GLN 176 HB2 -0.30 -0.07 -0.00 -0.04 2.15 1.73 3mjgX1 GLN 176 HB3 -0.55 0.03 -0.09 -0.04 2.02 1.38 3mjgX1 GLN 176 HG2 -2.14 0.05 -0.09 -0.04 2.40 0.18 3mjgX1 GLN 176 HG3 -0.32 -0.07 -0.12 -0.04 2.39 1.84 3mjgX1 GLN 176 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 3mjgX1 GLN 176 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 3mjgX1 ARG 177 H -0.28 0.03 -0.09 -0.55 8.46 7.57 3mjgX1 ARG 177 HA -0.08 0.25 0.92 -0.75 4.34 4.68 3mjgX1 ARG 177 HB2 -0.15 -0.00 -0.02 -0.04 1.90 1.69 3mjgX1 ARG 177 HB3 -0.08 0.01 -0.12 -0.04 1.80 1.57 3mjgX1 ARG 177 HG2 -0.04 0.08 -0.24 -0.04 1.67 1.43 3mjgX1 ARG 177 HG3 -0.14 -0.16 -0.28 -0.04 1.67 1.06 3mjgX1 ARG 177 HD2 -0.07 -0.02 -0.09 -0.04 3.22 3.00 3mjgX1 ARG 177 HD3 -0.03 0.02 -0.11 -0.04 3.22 3.06 3mjgX1 GLY 178 H -0.53 0.41 0.24 -0.55 8.43 8.00 3mjgX1 GLY 178 HA2 -0.32 0.13 0.26 -0.51 4.01 3.57 3mjgX1 GLY 178 HA3 -0.11 0.31 0.96 -0.51 4.01 4.67 3mjgX1 PHE 179 H 0.20 0.34 0.27 -0.55 8.34 8.59 3mjgX1 PHE 179 HA 0.11 0.27 0.80 -0.75 4.62 5.04 3mjgX1 PHE 179 HB2 0.00 -0.09 0.12 -0.04 3.15 3.15 3mjgX1 PHE 179 HB3 0.14 0.02 -0.10 -0.04 3.06 3.09 3mjgX1 PHE 179 HD2 0.08 0.12 -0.15 -0.04 7.28 7.30 3mjgX1 PHE 179 HE2 -0.09 0.06 -0.15 -0.04 7.38 7.16 3mjgX1 PHE 179 HZ -0.29 0.12 -0.49 -0.04 7.32 6.61 3mjgX1 SER 180 H 0.17 0.51 0.22 -0.55 8.46 8.81 3mjgX1 SER 180 HA 0.15 0.43 1.16 -0.75 4.49 5.47 3mjgX1 SER 180 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 3mjgX1 SER 180 HB3 0.03 -0.04 -0.04 -0.04 3.93 3.84 3mjgX1 GLY 181 H 0.16 0.62 0.34 -0.55 8.43 9.01 3mjgX1 GLY 181 HA2 -0.12 0.05 0.40 -0.51 4.01 3.83 3mjgX1 GLY 181 HA3 -0.34 0.08 0.42 -0.51 4.01 3.66 3mjgX1 ILE 182 H -0.45 0.22 0.17 -0.55 8.25 7.64 3mjgX1 ILE 182 HA -0.15 0.21 0.93 -0.75 4.18 4.42 3mjgX1 ILE 182 HB -0.10 0.05 0.00 -0.04 1.89 1.80 3mjgX1 ILE 182 HG12 -0.12 0.01 0.02 -0.04 1.49 1.35 3mjgX1 ILE 182 HG13 -0.25 -0.07 0.20 -0.04 1.21 1.05 3mjgX1 ILE 182 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 3mjgX1 ILE 182 HD13 -0.15 0.01 -0.08 -0.04 0.88 0.61 3mjgX1 PHE 183 H 0.06 0.25 0.14 -0.55 8.34 8.24 3mjgX1 PHE 183 HA -0.03 0.17 0.87 -0.75 4.62 4.88 3mjgX1 PHE 183 HB2 -0.09 0.02 -0.09 -0.04 3.15 2.96 3mjgX1 PHE 183 HB3 -0.11 0.01 0.07 -0.04 3.06 2.99 3mjgX1 PHE 183 HD2 -0.35 0.00 -0.19 -0.04 7.28 6.70 3mjgX1 PHE 183 HE2 -0.26 0.04 -0.25 -0.04 7.38 6.88 3mjgX1 PHE 183 HZ -0.16 0.00 -0.34 -0.04 7.32 6.78 3mjgX1 GLU 184 H 0.34 0.11 0.12 -0.55 8.60 8.63 3mjgX1 GLU 184 HA 0.11 0.19 0.81 -0.75 4.29 4.65 3mjgX1 GLU 184 HB2 0.13 -0.00 0.00 -0.04 2.09 2.18 3mjgX1 GLU 184 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 3mjgX1 GLU 184 HG2 0.06 0.07 -0.11 -0.04 2.34 2.31 3mjgX1 GLU 184 HG3 0.09 -0.03 -0.13 -0.04 2.34 2.22 3mjgX1 ASP 185 H 0.06 0.12 0.09 -0.55 8.40 8.12 3mjgX1 ASP 185 HA 0.10 0.18 0.56 -0.75 4.63 4.71 3mjgX1 ASP 185 HB2 -0.01 -0.06 0.25 -0.04 2.71 2.84 3mjgX1 ASP 185 HB3 -0.05 0.10 0.24 -0.04 2.70 2.94 3mjgX1 ARG 186 H 0.16 0.43 0.24 -0.55 8.46 8.73 3mjgX1 ARG 186 HA -0.05 0.18 0.89 -0.75 4.34 4.60 3mjgX1 ARG 186 HB2 -0.50 0.03 -0.05 -0.04 1.90 1.34 3mjgX1 ARG 186 HB3 -0.29 -0.09 0.20 -0.04 1.80 1.57 3mjgX1 ARG 186 HG2 -0.05 0.08 -0.13 -0.04 1.67 1.53 3mjgX1 ARG 186 HG3 0.01 -0.14 -0.56 -0.04 1.67 0.93 3mjgX1 ARG 186 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.07 3mjgX1 ARG 186 HD3 -0.10 0.01 -0.01 -0.04 3.22 3.08 3mjgX1 SER 187 H -0.30 0.11 0.25 -0.55 8.46 7.97 3mjgX1 SER 187 HA -0.36 0.47 1.17 -0.75 4.49 5.01 3mjgX1 SER 187 HB2 -0.55 0.02 0.01 -0.04 3.95 3.38 3mjgX1 SER 187 HB3 -0.50 0.03 -0.01 -0.04 3.93 3.41 3mjgX1 TYR 188 H -0.16 0.69 0.48 -0.55 8.29 8.75 3mjgX1 TYR 188 HA -0.12 0.13 1.20 -0.75 4.56 5.02 3mjgX1 TYR 188 HB2 -0.23 -0.03 0.04 -0.04 3.06 2.79 3mjgX1 TYR 188 HB3 -0.20 0.08 0.07 -0.04 2.98 2.90 3mjgX1 TYR 188 HD2 -0.17 0.07 -0.21 -0.04 7.15 6.80 3mjgX1 TYR 188 HE2 0.01 0.04 -0.07 -0.04 6.85 6.78 3mjgX1 ILE 189 H 0.04 0.66 0.29 -0.55 8.25 8.69 3mjgX1 ILE 189 HA 0.02 0.28 0.83 -0.75 4.18 4.56 3mjgX1 ILE 189 HB -0.06 0.06 0.05 -0.04 1.89 1.90 3mjgX1 ILE 189 HG12 -0.02 0.00 -0.21 -0.04 1.49 1.22 3mjgX1 ILE 189 HG13 0.03 -0.06 -0.36 -0.04 1.21 0.77 3mjgX1 ILE 189 HG23 -0.10 -0.03 -0.25 -0.04 0.93 0.50 3mjgX1 ILE 189 HD13 -0.08 0.00 -0.08 -0.04 0.88 0.68 3mjgX1 CYS 190 H -0.15 0.16 0.23 -0.55 8.50 8.19 3mjgX1 CYS 190 HA 0.09 0.29 1.14 -0.75 4.58 5.34 3mjgX1 CYS 190 HB2 -0.58 -0.08 0.01 -0.04 2.97 2.27 3mjgX1 CYS 190 HB3 0.26 0.09 0.05 -0.04 2.97 3.33 3mjgX1 LYS 191 H 0.29 0.67 0.38 -0.55 8.42 9.21 3mjgX1 LYS 191 HA 0.34 0.36 1.11 -0.75 4.32 5.37 3mjgX1 LYS 191 HB2 0.03 0.00 -0.23 -0.04 1.87 1.63 3mjgX1 LYS 191 HB3 0.22 -0.08 -0.01 -0.04 1.79 1.88 3mjgX1 LYS 191 HG2 0.07 -0.07 -0.11 -0.04 1.46 1.30 3mjgX1 LYS 191 HG3 0.08 0.20 0.04 -0.04 1.46 1.73 3mjgX1 LYS 191 HD2 -0.06 -0.05 -0.10 -0.04 1.69 1.43 3mjgX1 LYS 191 HD3 -0.17 0.02 -0.11 -0.04 1.68 1.38 3mjgX1 LYS 191 HE2 -0.33 0.02 -0.08 -0.04 2.99 2.56 3mjgX1 LYS 191 HE3 -0.52 0.00 -0.14 -0.04 2.99 2.29 3mjgX1 THR 192 H 0.19 0.64 0.40 -0.55 8.28 8.96 3mjgX1 THR 192 HA 0.04 0.22 0.61 -0.75 4.39 4.51 3mjgX1 THR 192 HB -0.12 0.05 -0.05 -0.04 4.32 4.16 3mjgX1 THR 192 HG23 -0.60 -0.03 -0.23 -0.04 1.22 0.32 3mjgX1 THR 193 H -0.01 0.26 0.15 -0.55 8.28 8.13 3mjgX1 THR 193 HA -0.00 0.30 0.99 -0.75 4.39 4.93 3mjgX1 THR 193 HB -0.00 -0.04 0.11 -0.04 4.32 4.35 3mjgX1 THR 193 HG23 -0.00 0.01 -0.51 -0.04 1.22 0.67 3mjgX1 ILE 194 H -0.02 0.47 0.09 -0.55 8.25 8.24 3mjgX1 ILE 194 HA -0.03 0.13 0.97 -0.75 4.18 4.50 3mjgX1 ILE 194 HB -0.03 -0.00 0.11 -0.04 1.89 1.93 3mjgX1 ILE 194 HG12 -0.07 -0.02 -0.05 -0.04 1.49 1.31 3mjgX1 ILE 194 HG13 -0.10 -0.10 -0.39 -0.04 1.21 0.58 3mjgX1 ILE 194 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 3mjgX1 ILE 194 HD13 -0.11 0.08 0.02 -0.04 0.88 0.83 3mjgX1 GLY 195 H -0.02 0.24 0.02 -0.55 8.43 8.13 3mjgX1 GLY 195 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 3mjgX1 GLY 195 HA3 -0.01 0.09 0.74 -0.51 4.01 4.33 3mjgX1 ASP 196 H -0.00 0.03 0.12 -0.55 8.40 8.00 3mjgX1 ASP 196 HA -0.00 0.18 0.70 -0.75 4.63 4.76 3mjgX1 ASP 196 HB2 -0.00 -0.05 -0.16 -0.04 2.71 2.46 3mjgX1 ASP 196 HB3 -0.00 0.00 -0.06 -0.04 2.70 2.60 3mjgX1 ARG 197 H -0.00 0.00 0.12 -0.55 8.46 8.03 3mjgX1 ARG 197 HA 0.00 0.12 0.64 -0.75 4.34 4.35 3mjgX1 ARG 197 HB2 0.01 0.05 0.04 -0.04 1.90 1.95 3mjgX1 ARG 197 HB3 0.01 0.08 0.10 -0.04 1.80 1.94 3mjgX1 ARG 197 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 3mjgX1 ARG 197 HG3 0.00 -0.03 0.12 -0.04 1.67 1.72 3mjgX1 ARG 197 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 3mjgX1 ARG 197 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 3mjgX1 GLU 198 H 0.01 0.11 0.20 -0.55 8.60 8.37 3mjgX1 GLU 198 HA 0.02 0.12 0.64 -0.75 4.29 4.31 3mjgX1 GLU 198 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 3mjgX1 GLU 198 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 3mjgX1 GLU 198 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 3mjgX1 GLU 198 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 3mjgX1 VAL 199 H 0.05 0.98 0.50 -0.55 8.24 9.22 3mjgX1 VAL 199 HA 0.07 0.14 0.97 -0.75 4.13 4.56 3mjgX1 VAL 199 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 3mjgX1 VAL 199 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.01 3mjgX1 VAL 199 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 3mjgX1 ASP 200 H 0.11 0.19 0.19 -0.55 8.40 8.35 3mjgX1 ASP 200 HA 0.14 0.28 1.11 -0.75 4.63 5.41 3mjgX1 ASP 200 HB2 0.02 -0.06 0.11 -0.04 2.71 2.75 3mjgX1 ASP 200 HB3 -0.01 0.13 0.04 -0.04 2.70 2.82 3mjgX1 SER 201 H -0.19 0.55 0.32 -0.55 8.46 8.59 3mjgX1 SER 201 HA -0.14 0.04 0.55 -0.75 4.49 4.19 3mjgX1 SER 201 HB2 -0.43 -0.01 0.16 -0.04 3.95 3.63 3mjgX1 SER 201 HB3 -1.62 -0.01 0.10 -0.04 3.93 2.36 3mjgX1 ASP 202 H -0.17 0.08 0.15 -0.55 8.40 7.92 3mjgX1 ASP 202 HA -0.14 0.06 0.56 -0.75 4.63 4.36 3mjgX1 ASP 202 HB2 -0.34 0.00 0.06 -0.04 2.71 2.39 3mjgX1 ASP 202 HB3 -0.28 0.07 0.09 -0.04 2.70 2.54 3mjgX1 ALA 203 H -0.23 0.05 0.15 -0.55 8.40 7.83 3mjgX1 ALA 203 HA -0.25 0.30 0.73 -0.75 4.34 4.37 3mjgX1 ALA 203 HB3 -0.34 -0.03 0.04 -0.04 1.41 1.04 3mjgX1 TYR 204 H -0.12 0.72 0.47 -0.55 8.29 8.81 3mjgX1 TYR 204 HA -0.28 0.29 0.98 -0.75 4.56 4.80 3mjgX1 TYR 204 HB2 -0.17 -0.12 0.11 -0.04 3.06 2.84 3mjgX1 TYR 204 HB3 -0.15 0.08 0.02 -0.04 2.98 2.89 3mjgX1 TYR 204 HD2 -0.13 0.17 -0.01 -0.04 7.15 7.15 3mjgX1 TYR 204 HE2 -0.12 -0.03 -0.14 -0.04 6.85 6.52 3mjgX1 TYR 205 H -0.05 0.82 0.39 -0.55 8.29 8.90 3mjgX1 TYR 205 HA -0.03 0.21 1.17 -0.75 4.56 5.15 3mjgX1 TYR 205 HB2 -0.27 -0.02 0.14 -0.04 3.06 2.86 3mjgX1 TYR 205 HB3 -0.02 0.02 -0.12 -0.04 2.98 2.83 3mjgX1 TYR 205 HD2 -0.40 0.08 -0.12 -0.04 7.15 6.67 3mjgX1 TYR 205 HE2 -0.21 -0.00 -0.07 -0.04 6.85 6.52 3mjgX1 VAL 206 H 0.13 0.66 0.31 -0.55 8.24 8.78 3mjgX1 VAL 206 HA 0.07 0.17 0.77 -0.75 4.13 4.39 3mjgX1 VAL 206 HB 0.21 0.01 0.27 -0.04 2.12 2.57 3mjgX1 VAL 206 HG13 0.13 -0.03 -0.27 -0.04 0.97 0.76 3mjgX1 VAL 206 HG23 -0.04 -0.01 -0.11 -0.04 0.95 0.75 3mjgX1 TYR 207 H 0.13 0.63 0.22 -0.55 8.29 8.72 3mjgX1 TYR 207 HA 0.08 0.10 0.83 -0.75 4.56 4.81 3mjgX1 TYR 207 HB2 -0.06 0.02 -0.40 -0.04 3.06 2.58 3mjgX1 TYR 207 HB3 -0.17 -0.03 0.04 -0.04 2.98 2.79 3mjgX1 TYR 207 HD2 0.17 -0.02 -0.40 -0.04 7.15 6.85 3mjgX1 TYR 207 HE2 0.12 -0.04 -0.09 -0.04 6.85 6.80 3mjgX1 ARG 208 H 0.07 0.14 0.07 -0.55 8.46 8.19 3mjgX1 ARG 208 HA 0.20 0.14 0.91 -0.75 4.34 4.84 3mjgX1 ARG 208 HB2 0.08 -0.06 0.13 -0.04 1.90 2.00 3mjgX1 ARG 208 HB3 0.10 0.11 -0.08 -0.04 1.80 1.89 3mjgX1 ARG 208 HG2 0.09 0.07 -0.14 -0.04 1.67 1.64 3mjgX1 ARG 208 HG3 0.11 -0.06 -0.16 -0.04 1.67 1.52 3mjgX1 ARG 208 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.19 3mjgX1 ARG 208 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.16 3mjgX1 LEU 209 H 0.26 0.41 0.31 -0.55 8.37 8.79 3mjgX1 LEU 209 HA 0.33 0.00 0.42 -0.75 4.35 4.35 3mjgX1 LEU 209 HB2 0.10 0.06 0.07 -0.04 1.64 1.83 3mjgX1 LEU 209 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 3mjgX1 LEU 209 HG -0.07 -0.06 -0.01 -0.04 1.64 1.46 3mjgX1 LEU 209 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3mjgX1 LEU 209 HD23 0.10 0.02 0.00 -0.04 0.89 0.97 3mjgX1 GLN 210 H 0.12 0.05 0.24 -0.55 8.47 8.33 3mjgX1 GLN 210 HA 0.09 0.13 0.67 -0.75 4.36 4.50 3mjgX1 GLN 210 HB2 0.20 0.05 0.16 -0.04 2.15 2.52 3mjgX1 GLN 210 HB3 0.16 -0.19 0.21 -0.04 2.02 2.15 3mjgX1 GLN 210 HG2 0.23 -0.12 -0.01 -0.04 2.40 2.46 3mjgX1 GLN 210 HG3 0.11 0.24 -0.01 -0.04 2.39 2.69 3mjgX1 GLN 210 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.90 3mjgX1 GLN 210 HE22 0.12 0.18 0.00 -0.04 7.69 7.95 3mjgX1 VAL 211 H 0.05 0.27 0.27 -0.55 8.24 8.27 3mjgX1 VAL 211 HA -0.00 0.07 0.95 -0.75 4.13 4.39 3mjgX1 VAL 211 HB -0.00 -0.02 -0.23 -0.04 2.12 1.83 3mjgX1 VAL 211 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 3mjgX1 VAL 211 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.83 3mjgX1 SER 212 H -0.01 0.23 0.13 -0.55 8.46 8.26 3mjgX1 SER 212 HA 0.04 0.04 0.33 -0.75 4.49 4.15 3mjgX1 SER 212 HB2 0.03 -0.13 0.23 -0.04 3.95 4.04 3mjgX1 SER 212 HB3 0.03 0.24 -0.02 -0.04 3.93 4.14 3mjgX1 SER 213 H 0.06 0.11 0.14 -0.55 8.46 8.23 3mjgX1 SER 213 HA 0.24 0.04 0.48 -0.75 4.49 4.51 3mjgX1 SER 213 HB2 -0.02 0.05 0.11 -0.04 3.95 4.04 3mjgX1 SER 213 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 3mjgX1 ILE 214 H 0.04 0.15 0.17 -0.55 8.25 8.05 3mjgX1 ILE 214 HA -0.00 0.23 0.86 -0.75 4.18 4.51 3mjgX1 ILE 214 HB -0.01 0.02 -0.12 -0.04 1.89 1.75 3mjgX1 ILE 214 HG12 -0.02 0.04 -0.23 -0.04 1.49 1.24 3mjgX1 ILE 214 HG13 0.08 0.00 -0.15 -0.04 1.21 1.10 3mjgX1 ILE 214 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.57 3mjgX1 ILE 214 HD13 -0.02 -0.03 -0.27 -0.04 0.88 0.52 3mjgX1 ASN 215 H -0.01 0.22 -0.01 -0.55 8.53 8.18 3mjgX1 ASN 215 HA -0.02 0.05 0.61 -0.75 4.76 4.65 3mjgX1 ASN 215 HB2 -0.01 0.04 0.06 -0.04 2.88 2.94 3mjgX1 ASN 215 HB3 -0.01 0.07 -0.10 -0.04 2.79 2.71 3mjgX1 ASN 215 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 3mjgX1 ASN 215 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 3mjgX1 VAL 216 H -0.02 0.07 -0.01 -0.55 8.24 7.74 3mjgX1 VAL 216 HA 0.02 0.16 0.47 -0.75 4.13 4.03 3mjgX1 VAL 216 HB -0.02 -0.03 -0.11 -0.04 2.12 1.92 3mjgX1 VAL 216 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 3mjgX1 VAL 216 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3mjgX1 SER 217 H 0.04 0.21 0.20 -0.55 8.46 8.36 3mjgX1 SER 217 HA 0.03 0.12 0.80 -0.75 4.49 4.68 3mjgX1 SER 217 HB2 0.03 0.07 -0.02 -0.04 3.95 4.00 3mjgX1 SER 217 HB3 0.05 0.09 0.24 -0.04 3.93 4.26 3mjgX1 VAL 218 H 0.04 0.20 0.16 -0.55 8.24 8.09 3mjgX1 VAL 218 HA 0.10 0.58 1.36 -0.75 4.13 5.42 3mjgX1 VAL 218 HB 0.18 0.02 0.03 -0.04 2.12 2.31 3mjgX1 VAL 218 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.74 3mjgX1 VAL 218 HG23 0.07 -0.01 -0.19 -0.04 0.95 0.78 3mjgX1 ASN 219 H 0.11 0.43 0.42 -0.55 8.53 8.95 3mjgX1 ASN 219 HA 0.04 0.10 0.56 -0.75 4.76 4.71 3mjgX1 ASN 219 HB2 0.04 0.04 -0.32 -0.04 2.88 2.60 3mjgX1 ASN 219 HB3 0.03 -0.01 -0.09 -0.04 2.79 2.68 3mjgX1 ASN 219 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 3mjgX1 ASN 219 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 3mjgX1 ALA 220 H 0.00 0.25 0.17 -0.55 8.40 8.28 3mjgX1 ALA 220 HA -0.04 0.30 1.07 -0.75 4.34 4.91 3mjgX1 ALA 220 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.18 3mjgX1 VAL 221 H -0.05 0.56 0.29 -0.55 8.24 8.49 3mjgX1 VAL 221 HA -0.02 0.06 0.43 -0.75 4.13 3.84 3mjgX1 VAL 221 HB -0.03 -0.02 0.11 -0.04 2.12 2.13 3mjgX1 VAL 221 HG13 -0.02 -0.00 -0.02 -0.04 0.97 0.89 3mjgX1 VAL 221 HG23 -0.03 0.04 0.01 -0.04 0.95 0.94 3mjgX1 GLN 222 H -0.05 0.10 -0.30 -0.55 8.47 7.68 3mjgX1 GLN 222 HA -0.02 0.05 0.39 -0.75 4.36 4.03 3mjgX1 GLN 222 HB2 -0.02 -0.01 -0.01 -0.04 2.15 2.07 3mjgX1 GLN 222 HB3 -0.02 0.22 0.09 -0.04 2.02 2.27 3mjgX1 GLN 222 HG2 -0.03 -0.16 -0.29 -0.04 2.40 1.87 3mjgX1 GLN 222 HG3 -0.04 0.00 -0.18 -0.04 2.39 2.14 3mjgX1 GLN 222 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 3mjgX1 GLN 222 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.64 3mjgX1 THR 223 H -0.02 0.18 0.11 -0.55 8.28 8.00 3mjgX1 THR 223 HA -0.05 0.09 0.48 -0.75 4.39 4.16 3mjgX1 THR 223 HB -0.01 0.15 0.20 -0.04 4.32 4.61 3mjgX1 THR 223 HG23 -0.01 -0.00 0.07 -0.04 1.22 1.23 3mjgX1 VAL 224 H -0.02 0.08 -0.22 -0.55 8.24 7.53 3mjgX1 VAL 224 HA -0.02 0.27 1.06 -0.75 4.13 4.69 3mjgX1 VAL 224 HB -0.01 -0.03 0.14 -0.04 2.12 2.17 3mjgX1 VAL 224 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 3mjgX1 VAL 224 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.79 3mjgX1 VAL 225 H -0.02 0.43 0.17 -0.55 8.24 8.27 3mjgX1 VAL 225 HA -0.02 0.16 0.89 -0.75 4.13 4.41 3mjgX1 VAL 225 HB -0.04 -0.03 -0.10 -0.04 2.12 1.90 3mjgX1 VAL 225 HG13 -0.04 0.09 -0.05 -0.04 0.97 0.93 3mjgX1 VAL 225 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.66 3mjgX1 ARG 226 H -0.02 0.17 0.16 -0.55 8.46 8.22 3mjgX1 ARG 226 HA -0.01 0.03 1.03 -0.75 4.34 4.64 3mjgX1 ARG 226 HB2 -0.01 0.03 0.05 -0.04 1.90 1.93 3mjgX1 ARG 226 HB3 -0.01 0.07 0.07 -0.04 1.80 1.88 3mjgX1 ARG 226 HG2 -0.01 -0.02 -0.14 -0.04 1.67 1.46 3mjgX1 ARG 226 HG3 -0.01 -0.07 -0.13 -0.04 1.67 1.42 3mjgX1 ARG 226 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 3mjgX1 ARG 226 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 3mjgX1 GLN 227 H -0.01 0.74 0.37 -0.55 8.47 9.03 3mjgX1 GLN 227 HA -0.01 0.12 0.33 -0.75 4.36 4.05 3mjgX1 GLN 227 HB2 -0.00 -0.08 0.09 -0.04 2.15 2.11 3mjgX1 GLN 227 HB3 -0.00 0.07 0.29 -0.04 2.02 2.33 3mjgX1 GLN 227 HG2 -0.01 0.08 -0.72 -0.04 2.40 1.71 3mjgX1 GLN 227 HG3 -0.01 -0.05 -0.05 -0.04 2.39 2.24 3mjgX1 GLN 227 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 3mjgX1 GLN 227 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.55 3mjgX1 GLY 228 H -0.01 0.60 0.14 -0.55 8.43 8.61 3mjgX1 GLY 228 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 3mjgX1 GLY 228 HA3 -0.01 0.02 0.38 -0.51 4.01 3.88 3mjgX1 GLU 229 H -0.02 0.44 -0.34 -0.55 8.60 8.13 3mjgX1 GLU 229 HA -0.02 0.13 0.87 -0.75 4.29 4.51 3mjgX1 GLU 229 HB2 -0.03 0.10 0.10 -0.04 2.09 2.22 3mjgX1 GLU 229 HB3 -0.02 -0.11 0.19 -0.04 1.99 2.01 3mjgX1 GLU 229 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 3mjgX1 GLU 229 HG3 -0.01 0.27 -0.14 -0.04 2.34 2.41 3mjgX1 ASN 230 H -0.02 0.11 0.17 -0.55 8.53 8.24 3mjgX1 ASN 230 HA -0.14 0.10 0.69 -0.75 4.76 4.65 3mjgX1 ASN 230 HB2 0.04 -0.01 0.07 -0.04 2.88 2.94 3mjgX1 ASN 230 HB3 0.11 0.05 -0.09 -0.04 2.79 2.82 3mjgX1 ASN 230 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 3mjgX1 ASN 230 HD22 -0.02 -0.17 -0.06 -0.04 7.74 7.45 3mjgX1 ILE 231 H -0.30 0.49 0.16 -0.55 8.25 8.05 3mjgX1 ILE 231 HA -0.11 0.16 0.86 -0.75 4.18 4.34 3mjgX1 ILE 231 HB -0.18 0.01 0.15 -0.04 1.89 1.83 3mjgX1 ILE 231 HG12 -0.10 0.04 -0.13 -0.04 1.49 1.26 3mjgX1 ILE 231 HG13 -0.10 0.06 -0.24 -0.04 1.21 0.89 3mjgX1 ILE 231 HG23 -0.29 -0.00 -0.19 -0.04 0.93 0.41 3mjgX1 ILE 231 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.60 3mjgX1 THR 232 H -0.10 0.17 0.11 -0.55 8.28 7.92 3mjgX1 THR 232 HA -0.09 0.47 0.97 -0.75 4.39 4.99 3mjgX1 THR 232 HB 0.20 0.07 0.04 -0.04 4.32 4.60 3mjgX1 THR 232 HG23 0.10 -0.02 -0.39 -0.04 1.22 0.87 3mjgX1 LEU 233 H -0.27 0.62 0.36 -0.55 8.37 8.54 3mjgX1 LEU 233 HA -0.06 0.23 1.24 -0.75 4.35 4.99 3mjgX1 LEU 233 HB2 -0.43 -0.06 0.03 -0.04 1.64 1.13 3mjgX1 LEU 233 HB3 0.08 0.06 0.09 -0.04 1.64 1.83 3mjgX1 LEU 233 HG -0.18 -0.02 -0.19 -0.04 1.64 1.21 3mjgX1 LEU 233 HD13 -0.44 -0.05 -0.21 -0.04 0.93 0.19 3mjgX1 LEU 233 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 3mjgX1 MET 234 H 0.11 0.63 0.43 -0.55 8.47 9.09 3mjgX1 MET 234 HA 0.11 0.32 1.18 -0.75 4.52 5.38 3mjgX1 MET 234 HB2 0.05 -0.06 -0.02 -0.04 2.15 2.07 3mjgX1 MET 234 HB3 0.05 0.03 -0.13 -0.04 2.03 1.94 3mjgX1 MET 234 HG2 -0.01 0.03 -0.16 -0.04 2.63 2.45 3mjgX1 MET 234 HG3 -0.02 -0.01 -0.59 -0.04 2.56 1.90 3mjgX1 MET 234 HE3 0.01 0.00 -0.15 -0.04 2.10 1.92 3mjgX1 CYS 235 H 0.14 0.73 0.41 -0.55 8.50 9.23 3mjgX1 CYS 235 HA 0.07 0.29 1.01 -0.75 4.58 5.20 3mjgX1 CYS 235 HB2 -0.15 -0.01 -0.10 -0.04 2.97 2.67 3mjgX1 CYS 235 HB3 -0.27 -0.06 0.13 -0.04 2.97 2.72 3mjgX1 ILE 236 H 0.08 0.57 0.34 -0.55 8.25 8.69 3mjgX1 ILE 236 HA 0.15 0.40 1.29 -0.75 4.18 5.26 3mjgX1 ILE 236 HB 0.08 -0.01 0.09 -0.04 1.89 2.01 3mjgX1 ILE 236 HG12 0.07 0.01 -0.13 -0.04 1.49 1.40 3mjgX1 ILE 236 HG13 0.06 -0.12 -0.52 -0.04 1.21 0.59 3mjgX1 ILE 236 HG23 0.13 0.01 -0.21 -0.04 0.93 0.82 3mjgX1 ILE 236 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.75 3mjgX1 VAL 237 H 0.20 0.62 0.32 -0.55 8.24 8.84 3mjgX1 VAL 237 HA 0.03 0.25 0.89 -0.75 4.13 4.54 3mjgX1 VAL 237 HB 0.01 -0.06 -0.19 -0.04 2.12 1.84 3mjgX1 VAL 237 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.73 3mjgX1 VAL 237 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.69 3mjgX1 ILE 238 H -0.04 0.26 0.19 -0.55 8.25 8.11 3mjgX1 ILE 238 HA -0.08 0.47 1.12 -0.75 4.18 4.94 3mjgX1 ILE 238 HB -0.57 -0.05 -0.09 -0.04 1.89 1.14 3mjgX1 ILE 238 HG12 -0.13 0.01 -0.35 -0.04 1.49 0.98 3mjgX1 ILE 238 HG13 -0.49 0.16 -0.30 -0.04 1.21 0.54 3mjgX1 ILE 238 HG23 -0.09 -0.01 -0.01 -0.04 0.93 0.77 3mjgX1 ILE 238 HD13 -0.19 -0.03 -0.12 -0.04 0.88 0.50 3mjgX1 GLY 239 H 0.03 0.56 0.07 -0.55 8.43 8.54 3mjgX1 GLY 239 HA2 0.04 -0.03 0.25 -0.51 4.01 3.76 3mjgX1 GLY 239 HA3 0.01 0.24 0.80 -0.51 4.01 4.56 3mjgX1 ASN 240 H 0.03 0.16 -0.34 -0.55 8.53 7.84 3mjgX1 ASN 240 HA 0.02 0.35 0.92 -0.75 4.76 5.29 3mjgX1 ASN 240 HB2 -0.05 -0.03 -0.16 -0.04 2.88 2.60 3mjgX1 ASN 240 HB3 -0.06 0.03 -0.04 -0.04 2.79 2.68 3mjgX1 ASN 240 HD21 0.01 0.34 -0.38 -0.04 7.03 6.96 3mjgX1 ASN 240 HD22 -0.01 -0.01 -0.36 -0.04 7.74 7.31 3mjgX1 GLU 241 H -0.05 0.49 0.27 -0.55 8.60 8.77 3mjgX1 GLU 241 HA -0.82 0.09 0.47 -0.75 4.29 3.27 3mjgX1 GLU 241 HB2 -0.09 -0.02 0.23 -0.04 2.09 2.18 3mjgX1 GLU 241 HB3 -0.09 -0.02 0.21 -0.04 1.99 2.05 3mjgX1 GLU 241 HG2 -0.20 -0.01 -0.12 -0.04 2.34 1.98 3mjgX1 GLU 241 HG3 -0.72 0.03 0.10 -0.04 2.34 1.71 3mjgX1 VAL 242 H -0.11 0.13 -0.03 -0.55 8.24 7.68 3mjgX1 VAL 242 HA -0.08 0.22 0.87 -0.75 4.13 4.39 3mjgX1 VAL 242 HB -0.14 0.09 -0.05 -0.04 2.12 1.98 3mjgX1 VAL 242 HG13 -0.14 -0.03 0.05 -0.04 0.97 0.80 3mjgX1 VAL 242 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.65 3mjgX1 VAL 243 H -0.09 0.34 0.13 -0.55 8.24 8.07 3mjgX1 VAL 243 HA -0.15 0.03 0.74 -0.75 4.13 4.00 3mjgX1 VAL 243 HB -0.36 0.03 -0.18 -0.04 2.12 1.57 3mjgX1 VAL 243 HG13 -0.15 -0.02 -0.43 -0.04 0.97 0.32 3mjgX1 VAL 243 HG23 -0.52 -0.01 -0.31 -0.04 0.95 0.08 3mjgX1 ASN 244 H -0.18 1.19 0.43 -0.55 8.53 9.42 3mjgX1 ASN 244 HA -0.06 0.15 1.01 -0.75 4.76 5.11 3mjgX1 ASN 244 HB2 -0.06 -0.06 0.02 -0.04 2.88 2.73 3mjgX1 ASN 244 HB3 -0.08 -0.03 0.15 -0.04 2.79 2.79 3mjgX1 ASN 244 HD21 0.01 0.03 -0.16 -0.04 7.03 6.87 3mjgX1 ASN 244 HD22 -0.03 -0.07 -0.22 -0.04 7.74 7.38 3mjgX1 PHE 245 H 0.12 0.20 0.16 -0.55 8.34 8.27 3mjgX1 PHE 245 HA -0.13 0.15 0.79 -0.75 4.62 4.67 3mjgX1 PHE 245 HB2 0.02 0.01 0.08 -0.04 3.15 3.21 3mjgX1 PHE 245 HB3 -0.07 0.00 -0.13 -0.04 3.06 2.82 3mjgX1 PHE 245 HD2 -0.13 0.02 -0.13 -0.04 7.28 7.01 3mjgX1 PHE 245 HE2 -0.08 -0.02 -0.27 -0.04 7.38 6.97 3mjgX1 PHE 245 HZ -0.02 0.09 -0.25 -0.04 7.32 7.10 3mjgX1 GLU 246 H -0.06 0.58 0.30 -0.55 8.60 8.87 3mjgX1 GLU 246 HA 0.10 0.16 0.94 -0.75 4.29 4.73 3mjgX1 GLU 246 HB2 0.02 0.02 -0.12 -0.04 2.09 1.97 3mjgX1 GLU 246 HB3 -0.03 0.07 0.16 -0.04 1.99 2.15 3mjgX1 GLU 246 HG2 0.01 -0.09 -0.17 -0.04 2.34 2.05 3mjgX1 GLU 246 HG3 0.07 0.07 -0.24 -0.04 2.34 2.20 3mjgX1 TRP 247 H 0.32 0.22 0.11 -0.55 7.97 8.08 3mjgX1 TRP 247 HA 0.13 0.41 1.18 -0.75 4.62 5.58 3mjgX1 TRP 247 HB2 0.12 0.01 0.13 -0.04 3.23 3.45 3mjgX1 TRP 247 HB3 0.11 0.02 -0.08 -0.04 3.23 3.24 3mjgX1 TRP 247 HD1 -0.00 0.04 -0.13 -0.04 7.22 7.08 3mjgX1 TRP 247 HE1 -0.22 -0.05 -0.27 -0.04 10.20 9.63 3mjgX1 TRP 247 HE3 0.11 0.13 -0.10 -0.04 7.59 7.69 3mjgX1 TRP 247 HZ2 -0.15 0.13 -0.23 -0.04 7.44 7.14 3mjgX1 TRP 247 HZ3 0.07 -0.01 -0.27 -0.04 7.13 6.88 3mjgX1 TRP 247 HH2 -0.03 -0.01 -0.37 -0.04 7.19 6.75 3mjgX1 THR 248 H 0.27 0.42 0.25 -0.55 8.28 8.68 3mjgX1 THR 248 HA 0.05 0.17 0.91 -0.75 4.39 4.76 3mjgX1 THR 248 HB 0.04 0.01 -0.04 -0.04 4.32 4.29 3mjgX1 THR 248 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.23 3mjgX1 TYR 249 H -0.46 0.28 0.19 -0.55 8.29 7.75 3mjgX1 TYR 249 HA -0.29 0.34 0.67 -0.75 4.56 4.52 3mjgX1 TYR 249 HB2 -0.80 0.05 0.01 -0.04 3.06 2.28 3mjgX1 TYR 249 HB3 -0.28 0.04 -0.10 -0.04 2.98 2.60 3mjgX1 TYR 249 HD2 0.01 -0.10 -0.64 -0.04 7.15 6.39 3mjgX1 TYR 249 HE2 0.05 0.17 -0.11 -0.04 6.85 6.92 3mjgX1 PRO 250 HA -0.11 0.02 0.41 -0.51 4.44 4.24 3mjgX1 PRO 250 HB2 -0.04 -0.17 0.12 -0.04 2.28 2.15 3mjgX1 PRO 250 HB3 -0.03 0.20 0.07 -0.04 2.02 2.22 3mjgX1 PRO 250 HG2 -0.06 0.32 -0.23 -0.04 2.03 2.02 3mjgX1 PRO 250 HG3 -0.09 -0.11 0.08 -0.04 2.03 1.87 3mjgX1 PRO 250 HD2 -0.93 0.05 0.11 -0.04 3.68 2.86 3mjgX1 PRO 250 HD3 -0.44 0.55 0.25 -0.04 3.65 3.97 3mjgX1 ARG 251 H 0.05 0.10 -0.10 -0.55 8.46 7.96 3mjgX1 ARG 251 HA 0.00 0.08 0.21 -0.75 4.34 3.88 3mjgX1 ARG 251 HB2 0.11 -0.08 0.04 -0.04 1.90 1.93 3mjgX1 ARG 251 HB3 0.29 -0.05 -0.10 -0.04 1.80 1.91 3mjgX1 ARG 251 HG2 0.10 0.20 -0.02 -0.04 1.67 1.91 3mjgX1 ARG 251 HG3 0.04 -0.00 0.03 -0.04 1.67 1.70 3mjgX1 ARG 251 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.16 3mjgX1 ARG 251 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.14 3mjgX1 LYS 252 H -0.36 0.29 -1.04 -0.55 8.42 6.76 3mjgX1 LYS 252 HA -0.25 0.09 0.44 -0.75 4.32 3.84 3mjgX1 LYS 252 HB2 -1.32 -0.05 0.13 -0.04 1.87 0.59 3mjgX1 LYS 252 HB3 -0.40 -0.13 0.24 -0.04 1.79 1.46 3mjgX1 LYS 252 HG2 -0.20 -0.03 -0.13 -0.04 1.46 1.05 3mjgX1 LYS 252 HG3 -0.33 -0.03 0.03 -0.04 1.46 1.09 3mjgX1 LYS 252 HD2 -0.39 0.03 0.19 -0.04 1.69 1.48 3mjgX1 LYS 252 HD3 -0.20 -0.06 0.08 -0.04 1.68 1.45 3mjgX1 LYS 252 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.86 3mjgX1 LYS 252 HE3 0.02 0.02 0.05 -0.04 2.99 3.04 3mjgX1 GLU 253 H -0.17 0.08 0.10 -0.55 8.60 8.06 3mjgX1 GLU 253 HA -0.07 -0.09 0.39 -0.75 4.29 3.77 3mjgX1 GLU 253 HB2 -0.09 -0.04 0.15 -0.04 2.09 2.07 3mjgX1 GLU 253 HB3 -0.06 0.05 0.09 -0.04 1.99 2.02 3mjgX1 GLU 253 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.23 3mjgX1 GLU 253 HG3 -0.04 0.00 -0.05 -0.04 2.34 2.21 3mjgX1 SER 254 H -0.04 -0.00 0.16 -0.55 8.46 8.03 3mjgX1 SER 254 HA -0.02 -0.11 0.38 -0.75 4.49 3.98 3mjgX1 SER 254 HB2 -0.02 -0.09 -0.05 -0.04 3.95 3.74 3mjgX1 SER 254 HB3 -0.03 0.22 0.12 -0.04 3.93 4.20 3mjgX1 GLY 255 H -0.02 -0.05 -0.05 -0.55 8.43 7.77 3mjgX1 GLY 255 HA2 -0.00 -0.19 0.35 -0.51 4.01 3.66 3mjgX1 GLY 255 HA3 -0.01 0.29 0.67 -0.51 4.01 4.45 3mjgX1 ARG 256 H 0.01 -0.00 0.13 -0.55 8.46 8.04 3mjgX1 ARG 256 HA 0.02 -0.10 0.42 -0.75 4.34 3.92 3mjgX1 ARG 256 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 3mjgX1 ARG 256 HB3 0.01 -0.07 0.17 -0.04 1.80 1.86 3mjgX1 ARG 256 HG2 0.01 -0.06 0.07 -0.04 1.67 1.64 3mjgX1 ARG 256 HG3 0.03 0.09 -0.03 -0.04 1.67 1.71 3mjgX1 ARG 256 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.14 3mjgX1 ARG 256 HD3 0.01 0.05 -0.04 -0.04 3.22 3.21 3mjgX1 LEU 257 H 0.04 -0.05 0.21 -0.55 8.37 8.03 3mjgX1 LEU 257 HA 0.19 0.25 0.69 -0.75 4.35 4.73 3mjgX1 LEU 257 HB2 0.18 0.03 0.00 -0.04 1.64 1.81 3mjgX1 LEU 257 HB3 0.09 0.03 0.11 -0.04 1.64 1.83 3mjgX1 LEU 257 HG 0.03 0.02 0.11 -0.04 1.64 1.76 3mjgX1 LEU 257 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 3mjgX1 LEU 257 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 3mjgX1 VAL 258 H 0.29 0.14 0.09 -0.55 8.24 8.20 3mjgX1 VAL 258 HA -0.00 0.17 0.87 -0.75 4.13 4.41 3mjgX1 VAL 258 HB -0.33 -0.08 -0.06 -0.04 2.12 1.61 3mjgX1 VAL 258 HG13 -0.14 0.03 -0.06 -0.04 0.97 0.77 3mjgX1 VAL 258 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.73 3mjgX1 GLU 259 H -0.02 0.17 0.15 -0.55 8.60 8.35 3mjgX1 GLU 259 HA 0.02 0.14 0.74 -0.75 4.29 4.44 3mjgX1 GLU 259 HB2 -0.00 -0.04 0.21 -0.04 2.09 2.21 3mjgX1 GLU 259 HB3 0.01 0.10 0.06 -0.04 1.99 2.12 3mjgX1 GLU 259 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 3mjgX1 GLU 259 HG3 0.02 -0.01 0.00 -0.04 2.34 2.32 3mjgX1 PRO 260 HA -0.16 0.17 0.66 -0.51 4.44 4.60 3mjgX1 PRO 260 HB2 0.05 -0.04 -0.09 -0.04 2.28 2.16 3mjgX1 PRO 260 HB3 -0.24 -0.03 -0.06 -0.04 2.02 1.65 3mjgX1 PRO 260 HG2 0.12 0.00 -0.00 -0.04 2.03 2.11 3mjgX1 PRO 260 HG3 0.34 0.00 0.00 -0.04 2.03 2.33 3mjgX1 PRO 260 HD2 0.08 0.06 0.29 -0.04 3.68 4.06 3mjgX1 PRO 260 HD3 0.04 0.25 0.20 -0.04 3.65 4.11 3mjgX1 VAL 261 H -0.09 0.51 0.35 -0.55 8.24 8.46 3mjgX1 VAL 261 HA -0.02 0.16 0.95 -0.75 4.13 4.47 3mjgX1 VAL 261 HB -0.07 -0.03 0.18 -0.04 2.12 2.15 3mjgX1 VAL 261 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 3mjgX1 VAL 261 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 3mjgX1 THR 262 H -0.02 0.17 0.18 -0.55 8.28 8.06 3mjgX1 THR 262 HA -0.14 0.36 1.17 -0.75 4.39 5.03 3mjgX1 THR 262 HB -0.04 -0.04 0.04 -0.04 4.32 4.24 3mjgX1 THR 262 HG23 0.04 -0.01 0.06 -0.04 1.22 1.27 3mjgX1 ASP 263 H -0.24 0.68 0.48 -0.55 8.40 8.78 3mjgX1 ASP 263 HA -0.11 0.15 0.82 -0.75 4.63 4.73 3mjgX1 ASP 263 HB2 -0.07 0.02 -0.25 -0.04 2.71 2.37 3mjgX1 ASP 263 HB3 -0.05 -0.06 -0.12 -0.04 2.70 2.42 3mjgX1 PHE 264 H 0.16 0.23 0.12 -0.55 8.34 8.30 3mjgX1 PHE 264 HA 0.15 0.30 1.07 -0.75 4.62 5.39 3mjgX1 PHE 264 HB2 0.10 -0.02 0.12 -0.04 3.15 3.31 3mjgX1 PHE 264 HB3 0.16 0.04 -0.08 -0.04 3.06 3.15 3mjgX1 PHE 264 HD2 0.22 0.02 -0.05 -0.04 7.28 7.43 3mjgX1 PHE 264 HE2 0.07 0.04 -0.05 -0.04 7.38 7.40 3mjgX1 PHE 264 HZ 0.06 -0.00 -0.04 -0.04 7.32 7.30 3mjgX1 LEU 265 H 0.17 0.39 0.13 -0.55 8.37 8.51 3mjgX1 LEU 265 HA 0.06 0.08 0.55 -0.75 4.35 4.28 3mjgX1 LEU 265 HB2 -0.02 -0.07 0.12 -0.04 1.64 1.63 3mjgX1 LEU 265 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.60 3mjgX1 LEU 265 HG 0.13 0.12 -0.06 -0.04 1.64 1.79 3mjgX1 LEU 265 HD13 0.11 -0.00 -0.11 -0.04 0.93 0.89 3mjgX1 LEU 265 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.68 3mjgX1 LEU 266 H 0.11 0.16 0.16 -0.55 8.37 8.25 3mjgX1 LEU 266 HA -0.02 0.15 0.91 -0.75 4.35 4.64 3mjgX1 LEU 266 HB2 -0.26 -0.01 0.08 -0.04 1.64 1.42 3mjgX1 LEU 266 HB3 0.00 0.04 -0.09 -0.04 1.64 1.55 3mjgX1 LEU 266 HG -0.06 -0.03 0.03 -0.04 1.64 1.53 3mjgX1 LEU 266 HD13 -0.09 0.08 -0.25 -0.04 0.93 0.62 3mjgX1 LEU 266 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.64 3mjgX1 ASP 267 H -0.08 0.14 0.06 -0.55 8.40 7.97 3mjgX1 ASP 267 HA -0.59 0.15 0.55 -0.75 4.63 3.99 3mjgX1 ASP 267 HB2 -0.12 -0.03 0.03 -0.04 2.71 2.55 3mjgX1 ASP 267 HB3 -0.24 0.03 0.02 -0.04 2.70 2.47 3mjgX1 MET 268 H -0.10 0.00 -0.16 -0.55 8.47 7.67 3mjgX1 MET 268 HA -0.09 0.08 0.41 -0.75 4.52 4.17 3mjgX1 MET 268 HB2 -0.04 -0.07 0.10 -0.04 2.15 2.10 3mjgX1 MET 268 HB3 -0.01 0.08 0.16 -0.04 2.03 2.22 3mjgX1 MET 268 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.56 3mjgX1 MET 268 HG3 -0.00 -0.01 0.01 -0.04 2.56 2.52 3mjgX1 MET 268 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 3mjgX1 PRO 269 HA 0.06 0.07 0.45 -0.51 4.44 4.51 3mjgX1 PRO 269 HB2 0.13 -0.01 0.03 -0.04 2.28 2.39 3mjgX1 PRO 269 HB3 0.05 0.05 0.02 -0.04 2.02 2.10 3mjgX1 PRO 269 HG2 0.07 0.03 0.03 -0.04 2.03 2.11 3mjgX1 PRO 269 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 3mjgX1 PRO 269 HD2 0.06 0.04 0.07 -0.04 3.68 3.80 3mjgX1 PRO 269 HD3 0.02 0.06 0.10 -0.04 3.65 3.79 3mjgX1 TYR 270 H 0.18 0.12 0.06 -0.55 8.29 8.10 3mjgX1 TYR 270 HA 0.15 0.19 0.22 -0.75 4.56 4.37 3mjgX1 TYR 270 HB2 0.06 -0.13 -0.26 -0.04 3.06 2.69 3mjgX1 TYR 270 HB3 0.11 0.10 -0.22 -0.04 2.98 2.93 3mjgX1 TYR 270 HD2 0.19 -0.05 -0.03 -0.04 7.15 7.22 3mjgX1 TYR 270 HE2 -0.06 -0.06 0.03 -0.04 6.85 6.72 3mjgX1 HIS 271 H 0.27 0.55 0.25 -0.55 8.41 8.94 3mjgX1 HIS 271 HA 0.13 0.16 0.89 -0.75 4.63 5.06 3mjgX1 HIS 271 HB2 0.07 -0.20 0.35 -0.04 3.26 3.44 3mjgX1 HIS 271 HB3 0.08 -0.08 0.07 -0.04 3.20 3.23 3mjgX1 HIS 271 HD2 0.05 -0.01 -0.08 -0.04 6.97 6.88 3mjgX1 HIS 271 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.63 3mjgX1 ILE 272 H 0.16 0.70 0.29 -0.55 8.25 8.84 3mjgX1 ILE 272 HA 0.05 0.26 1.17 -0.75 4.18 4.91 3mjgX1 ILE 272 HB 0.19 -0.05 0.04 -0.04 1.89 2.03 3mjgX1 ILE 272 HG12 0.56 0.02 -0.27 -0.04 1.49 1.75 3mjgX1 ILE 272 HG13 0.29 0.00 -0.28 -0.04 1.21 1.18 3mjgX1 ILE 272 HG23 -0.08 0.00 -0.04 -0.04 0.93 0.78 3mjgX1 ILE 272 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.91 3mjgX1 ARG 273 H -0.09 0.73 0.43 -0.55 8.46 8.98 3mjgX1 ARG 273 HA 0.02 0.39 1.24 -0.75 4.34 5.24 3mjgX1 ARG 273 HB2 0.04 -0.02 -0.13 -0.04 1.90 1.75 3mjgX1 ARG 273 HB3 -0.02 -0.04 0.00 -0.04 1.80 1.70 3mjgX1 ARG 273 HG2 -0.05 0.06 -0.44 -0.04 1.67 1.20 3mjgX1 ARG 273 HG3 0.00 -0.03 -0.15 -0.04 1.67 1.45 3mjgX1 ARG 273 HD2 -0.03 -0.04 -0.16 -0.04 3.22 2.94 3mjgX1 ARG 273 HD3 -0.04 0.01 -0.21 -0.04 3.22 2.94 3mjgX1 SER 274 H -0.23 0.76 0.44 -0.55 8.46 8.88 3mjgX1 SER 274 HA -0.22 0.24 0.95 -0.75 4.49 4.70 3mjgX1 SER 274 HB2 -1.70 -0.01 -0.10 -0.04 3.95 2.10 3mjgX1 SER 274 HB3 -0.78 -0.05 0.10 -0.04 3.93 3.15 3mjgX1 ILE 275 H -0.09 0.67 0.31 -0.55 8.25 8.59 3mjgX1 ILE 275 HA -0.07 0.33 1.27 -0.75 4.18 4.95 3mjgX1 ILE 275 HB -0.10 0.07 0.04 -0.04 1.89 1.86 3mjgX1 ILE 275 HG12 -0.10 0.00 -0.01 -0.04 1.49 1.34 3mjgX1 ILE 275 HG13 -0.12 -0.13 0.20 -0.04 1.21 1.12 3mjgX1 ILE 275 HG23 -0.06 0.02 -0.16 -0.04 0.93 0.69 3mjgX1 ILE 275 HD13 -0.14 -0.01 -0.31 -0.04 0.88 0.38 3mjgX1 LEU 276 H -0.54 0.46 0.21 -0.55 8.37 7.95 3mjgX1 LEU 276 HA -0.55 0.13 0.73 -0.75 4.35 3.91 3mjgX1 LEU 276 HB2 -2.38 -0.01 -0.04 -0.04 1.64 -0.84 3mjgX1 LEU 276 HB3 -0.94 -0.08 0.03 -0.04 1.64 0.61 3mjgX1 LEU 276 HG -1.34 -0.01 -0.12 -0.04 1.64 0.14 3mjgX1 LEU 276 HD13 -0.64 0.01 -0.23 -0.04 0.93 0.02 3mjgX1 LEU 276 HD23 -0.65 0.02 -0.14 -0.04 0.89 0.08 3mjgX1 HIS 277 H -0.17 0.28 0.07 -0.55 8.41 8.04 3mjgX1 HIS 277 HA -0.20 0.33 1.23 -0.75 4.63 5.24 3mjgX1 HIS 277 HB2 -0.15 -0.03 -0.12 -0.04 3.26 2.93 3mjgX1 HIS 277 HB3 -0.13 0.02 0.11 -0.04 3.20 3.16 3mjgX1 HIS 277 HD2 -0.07 0.01 -0.09 -0.04 6.97 6.77 3mjgX1 HIS 277 HE1 -0.07 -0.07 -0.16 -0.04 7.75 7.40 3mjgX1 ILE 278 H -0.39 0.77 0.25 -0.55 8.25 8.32 3mjgX1 ILE 278 HA -0.23 0.26 0.96 -0.75 4.18 4.42 3mjgX1 ILE 278 HB -0.15 -0.09 0.13 -0.04 1.89 1.73 3mjgX1 ILE 278 HG12 -0.15 0.09 -0.18 -0.04 1.49 1.21 3mjgX1 ILE 278 HG13 -0.22 -0.13 -0.52 -0.04 1.21 0.30 3mjgX1 ILE 278 HG23 -0.07 0.03 -0.14 -0.04 0.93 0.71 3mjgX1 ILE 278 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.71 3mjgX1 PRO 279 HA -0.22 -0.04 0.53 -0.51 4.44 4.20 3mjgX1 PRO 279 HB2 -0.05 0.04 -0.02 -0.04 2.28 2.21 3mjgX1 PRO 279 HB3 -0.08 -0.00 0.03 -0.04 2.02 1.93 3mjgX1 PRO 279 HG2 -0.07 0.06 -0.05 -0.04 2.03 1.93 3mjgX1 PRO 279 HG3 -0.04 0.04 0.01 -0.04 2.03 2.00 3mjgX1 PRO 279 HD2 -0.15 0.14 0.20 -0.04 3.68 3.83 3mjgX1 PRO 279 HD3 -0.26 0.16 -0.06 -0.04 3.65 3.45 3mjgX1 SER 280 H -0.06 0.07 -0.17 -0.55 8.46 7.76 3mjgX1 SER 280 HA -0.03 0.12 0.05 -0.75 4.49 3.87 3mjgX1 SER 280 HB2 -0.03 0.15 -0.07 -0.04 3.95 3.96 3mjgX1 SER 280 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 3mjgX1 ALA 281 H -0.06 0.89 -0.14 -0.55 8.40 8.54 3mjgX1 ALA 281 HA -0.04 -0.02 0.20 -0.75 4.34 3.73 3mjgX1 ALA 281 HB3 -0.04 -0.02 -0.09 -0.04 1.41 1.21 3mjgX1 GLU 282 H -0.00 0.09 0.19 -0.55 8.60 8.33 3mjgX1 GLU 282 HA -0.00 0.05 0.71 -0.75 4.29 4.29 3mjgX1 GLU 282 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3mjgX1 GLU 282 HB3 0.00 -0.12 0.18 -0.04 1.99 2.01 3mjgX1 GLU 282 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.31 3mjgX1 GLU 282 HG3 -0.01 0.21 0.08 -0.04 2.34 2.58 3mjgX1 LEU 283 H 0.01 0.09 0.11 -0.55 8.37 8.04 3mjgX1 LEU 283 HA 0.02 0.13 0.52 -0.75 4.35 4.25 3mjgX1 LEU 283 HB2 0.01 0.02 0.06 -0.04 1.64 1.69 3mjgX1 LEU 283 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 3mjgX1 LEU 283 HG 0.01 -0.02 0.13 -0.04 1.64 1.72 3mjgX1 LEU 283 HD13 0.02 0.02 0.09 -0.04 0.93 1.02 3mjgX1 LEU 283 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3mjgX1 GLU 284 H 0.02 0.15 0.12 -0.55 8.60 8.35 3mjgX1 GLU 284 HA 0.02 0.05 0.39 -0.75 4.29 4.00 3mjgX1 GLU 284 HB2 0.01 0.23 -0.12 -0.04 2.09 2.17 3mjgX1 GLU 284 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 3mjgX1 GLU 284 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 3mjgX1 GLU 284 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 3mjgX1 ASP 285 H 0.04 0.48 -1.40 -0.55 8.40 6.98 3mjgX1 ASP 285 HA 0.10 -0.05 0.31 -0.75 4.63 4.24 3mjgX1 ASP 285 HB2 0.06 0.12 -0.05 -0.04 2.71 2.80 3mjgX1 ASP 285 HB3 0.16 -0.07 -0.08 -0.04 2.70 2.67 3mjgX1 SER 286 H 0.07 -0.20 -0.57 -0.55 8.46 7.21 3mjgX1 SER 286 HA 0.12 0.27 0.40 -0.75 4.49 4.53 3mjgX1 SER 286 HB2 0.04 -0.42 0.24 -0.04 3.95 3.77 3mjgX1 SER 286 HB3 0.05 -0.05 0.06 -0.04 3.93 3.95 3mjgX1 GLY 287 H 0.14 0.57 0.45 -0.55 8.43 9.03 3mjgX1 GLY 287 HA2 0.07 -0.07 0.33 -0.51 4.01 3.83 3mjgX1 GLY 287 HA3 0.06 0.25 0.92 -0.51 4.01 4.73 3mjgX1 THR 288 H 0.05 0.12 0.18 -0.55 8.28 8.08 3mjgX1 THR 288 HA 0.17 0.15 0.75 -0.75 4.39 4.70 3mjgX1 THR 288 HB 0.04 0.00 0.02 -0.04 4.32 4.35 3mjgX1 THR 288 HG23 0.08 0.01 -0.09 -0.04 1.22 1.18 3mjgX1 TYR 289 H 0.31 0.67 0.49 -0.55 8.29 9.20 3mjgX1 TYR 289 HA 0.23 0.24 0.99 -0.75 4.56 5.26 3mjgX1 TYR 289 HB2 0.14 0.00 0.13 -0.04 3.06 3.29 3mjgX1 TYR 289 HB3 0.27 -0.03 -0.01 -0.04 2.98 3.17 3mjgX1 TYR 289 HD2 0.01 0.01 -0.18 -0.04 7.15 6.95 3mjgX1 TYR 289 HE2 -0.06 0.15 -0.08 -0.04 6.85 6.82 3mjgX1 THR 290 H 0.34 0.71 0.38 -0.55 8.28 9.16 3mjgX1 THR 290 HA 0.13 0.32 1.21 -0.75 4.39 5.29 3mjgX1 THR 290 HB 0.08 -0.07 0.02 -0.04 4.32 4.30 3mjgX1 THR 290 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.94 3mjgX1 CYS 291 H -0.12 0.51 0.30 -0.55 8.50 8.63 3mjgX1 CYS 291 HA -0.77 0.30 1.01 -0.75 4.58 4.38 3mjgX1 CYS 291 HB2 -1.61 0.01 -0.11 -0.04 2.97 1.22 3mjgX1 CYS 291 HB3 -0.41 -0.05 0.14 -0.04 2.97 2.61 3mjgX1 ASN 292 H -0.20 0.95 0.37 -0.55 8.53 9.11 3mjgX1 ASN 292 HA -0.08 0.15 0.97 -0.75 4.76 5.04 3mjgX1 ASN 292 HB2 -0.05 -0.04 0.00 -0.04 2.88 2.76 3mjgX1 ASN 292 HB3 -0.05 -0.03 0.13 -0.04 2.79 2.80 3mjgX1 ASN 292 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.87 3mjgX1 ASN 292 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.58 3mjgX1 VAL 293 H -0.08 0.84 0.39 -0.55 8.24 8.84 3mjgX1 VAL 293 HA -0.16 0.39 1.29 -0.75 4.13 4.90 3mjgX1 VAL 293 HB -0.12 -0.05 -0.01 -0.04 2.12 1.90 3mjgX1 VAL 293 HG13 -0.42 -0.00 -0.31 -0.04 0.97 0.20 3mjgX1 VAL 293 HG23 -0.02 -0.02 -0.30 -0.04 0.95 0.57 3mjgX1 THR 294 H -0.15 0.70 0.34 -0.55 8.28 8.62 3mjgX1 THR 294 HA -0.07 0.36 1.03 -0.75 4.39 4.96 3mjgX1 THR 294 HB -0.05 0.08 -0.04 -0.04 4.32 4.27 3mjgX1 THR 294 HG23 -0.04 -0.03 -0.22 -0.04 1.22 0.90 3mjgX1 GLU 295 H -0.05 0.45 0.25 -0.55 8.60 8.71 3mjgX1 GLU 295 HA -0.11 0.11 0.95 -0.75 4.29 4.49 3mjgX1 GLU 295 HB2 -0.10 0.03 0.18 -0.04 2.09 2.16 3mjgX1 GLU 295 HB3 -0.10 0.09 0.08 -0.04 1.99 2.02 3mjgX1 GLU 295 HG2 -0.07 0.17 0.05 -0.04 2.34 2.45 3mjgX1 GLU 295 HG3 -0.03 0.06 0.23 -0.04 2.34 2.56 3mjgX1 SER 296 H -0.09 0.22 0.07 -0.55 8.46 8.11 3mjgX1 SER 296 HA -0.06 0.14 0.56 -0.75 4.49 4.37 3mjgX1 SER 296 HB2 -0.07 0.02 0.02 -0.04 3.95 3.88 3mjgX1 SER 296 HB3 -0.09 0.02 -0.01 -0.04 3.93 3.81 3mjgX1 VAL 297 H -0.10 0.05 -0.20 -0.55 8.24 7.44 3mjgX1 VAL 297 HA -0.09 0.16 0.47 -0.75 4.13 3.92 3mjgX1 VAL 297 HB -0.10 -0.05 0.04 -0.04 2.12 1.98 3mjgX1 VAL 297 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.78 3mjgX1 VAL 297 HG23 -0.12 -0.00 0.00 -0.04 0.95 0.79 3mjgX1 ASN 298 H -0.13 -0.03 -0.15 -0.55 8.53 7.68 3mjgX1 ASN 298 HA -0.09 0.26 0.74 -0.75 4.76 4.91 3mjgX1 ASN 298 HB2 -0.39 -0.07 -0.03 -0.04 2.88 2.35 3mjgX1 ASN 298 HB3 -0.30 0.03 0.08 -0.04 2.79 2.57 3mjgX1 ASN 298 HD21 -0.06 -0.00 -0.06 -0.04 7.03 6.87 3mjgX1 ASN 298 HD22 -0.10 -0.00 -0.01 -0.04 7.74 7.58 3mjgX1 ASP 299 H -0.08 -0.00 -0.06 -0.55 8.40 7.71 3mjgX1 ASP 299 HA -0.03 0.16 0.41 -0.75 4.63 4.42 3mjgX1 ASP 299 HB2 -0.02 0.01 -0.45 -0.04 2.71 2.20 3mjgX1 ASP 299 HB3 0.01 0.00 0.23 -0.04 2.70 2.90 3mjgX1 HIS 300 H -0.00 -0.01 0.03 -0.55 8.41 7.88 3mjgX1 HIS 300 HA -0.03 0.17 0.74 -0.75 4.63 4.75 3mjgX1 HIS 300 HB2 -0.04 -0.08 0.12 -0.04 3.26 3.22 3mjgX1 HIS 300 HB3 -0.04 0.01 0.11 -0.04 3.20 3.23 3mjgX1 HIS 300 HD2 -0.02 0.16 -0.17 -0.04 6.97 6.90 3mjgX1 HIS 300 HE1 -0.01 -0.03 -0.08 -0.04 7.75 7.58 3mjgX1 GLN 301 H -0.01 0.25 0.29 -0.55 8.47 8.46 3mjgX1 GLN 301 HA -0.03 0.34 1.00 -0.75 4.36 4.92 3mjgX1 GLN 301 HB2 -0.01 0.05 -0.25 -0.04 2.15 1.89 3mjgX1 GLN 301 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.95 3mjgX1 GLN 301 HG2 -0.04 0.03 -0.03 -0.04 2.40 2.32 3mjgX1 GLN 301 HG3 -0.02 -0.01 -0.09 -0.04 2.39 2.23 3mjgX1 GLN 301 HE21 -0.03 -0.06 -0.17 -0.04 6.97 6.67 3mjgX1 GLN 301 HE22 -0.03 0.02 -0.31 -0.04 7.69 7.33 3mjgX1 ASP 302 H -0.05 0.41 0.31 -0.55 8.40 8.53 3mjgX1 ASP 302 HA -0.04 0.08 0.51 -0.75 4.63 4.43 3mjgX1 ASP 302 HB2 -0.04 0.18 -0.27 -0.04 2.71 2.55 3mjgX1 ASP 302 HB3 -0.04 -0.13 -0.12 -0.04 2.70 2.37 3mjgX1 GLU 303 H -0.03 0.29 0.25 -0.55 8.60 8.57 3mjgX1 GLU 303 HA -0.06 0.33 1.01 -0.75 4.29 4.82 3mjgX1 GLU 303 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 3mjgX1 GLU 303 HB3 -0.04 -0.02 -0.09 -0.04 1.99 1.79 3mjgX1 GLU 303 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.22 3mjgX1 GLU 303 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.20 3mjgX1 LYS 304 H -0.05 0.47 0.33 -0.55 8.42 8.62 3mjgX1 LYS 304 HA 0.00 0.16 0.90 -0.75 4.32 4.62 3mjgX1 LYS 304 HB2 -0.01 -0.07 0.02 -0.04 1.87 1.77 3mjgX1 LYS 304 HB3 0.02 0.08 0.03 -0.04 1.79 1.87 3mjgX1 LYS 304 HG2 -0.01 -0.15 -0.37 -0.04 1.46 0.89 3mjgX1 LYS 304 HG3 0.01 0.09 -0.18 -0.04 1.46 1.33 3mjgX1 LYS 304 HD2 0.01 -0.03 0.14 -0.04 1.69 1.77 3mjgX1 LYS 304 HD3 -0.00 0.25 0.23 -0.04 1.68 2.12 3mjgX1 LYS 304 HE2 -0.00 -0.04 0.08 -0.04 2.99 3.00 3mjgX1 LYS 304 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 3mjgX1 ALA 305 H 0.03 0.19 0.22 -0.55 8.40 8.29 3mjgX1 ALA 305 HA 0.09 0.36 1.18 -0.75 4.34 5.23 3mjgX1 ALA 305 HB3 0.06 -0.02 0.02 -0.04 1.41 1.43 3mjgX1 ILE 306 H 0.16 0.70 0.45 -0.55 8.25 9.01 3mjgX1 ILE 306 HA 0.07 0.12 0.68 -0.75 4.18 4.30 3mjgX1 ILE 306 HB 0.05 -0.00 0.05 -0.04 1.89 1.95 3mjgX1 ILE 306 HG12 0.08 0.01 -0.38 -0.04 1.49 1.16 3mjgX1 ILE 306 HG13 0.06 -0.04 -0.22 -0.04 1.21 0.97 3mjgX1 ILE 306 HG23 0.07 -0.00 -0.27 -0.04 0.93 0.69 3mjgX1 ILE 306 HD13 0.24 0.06 -0.06 -0.04 0.88 1.08 3mjgX1 ASN 307 H 0.06 0.17 0.18 -0.55 8.53 8.38 3mjgX1 ASN 307 HA 0.14 0.33 1.06 -0.75 4.76 5.54 3mjgX1 ASN 307 HB2 0.05 -0.05 0.09 -0.04 2.88 2.94 3mjgX1 ASN 307 HB3 0.05 0.01 -0.06 -0.04 2.79 2.75 3mjgX1 ASN 307 HD21 0.05 -0.01 -0.11 -0.04 7.03 6.92 3mjgX1 ASN 307 HD22 0.06 -0.03 -0.15 -0.04 7.74 7.57 3mjgX1 ILE 308 H 0.15 0.67 0.38 -0.55 8.25 8.91 3mjgX1 ILE 308 HA -0.02 0.33 1.05 -0.75 4.18 4.78 3mjgX1 ILE 308 HB -0.22 0.07 0.07 -0.04 1.89 1.77 3mjgX1 ILE 308 HG12 -0.13 0.06 0.04 -0.04 1.49 1.42 3mjgX1 ILE 308 HG13 -0.18 -0.07 -0.35 -0.04 1.21 0.56 3mjgX1 ILE 308 HG23 -0.11 -0.02 -0.29 -0.04 0.93 0.46 3mjgX1 ILE 308 HD13 -0.52 -0.02 -0.13 -0.04 0.88 0.18 3mjgX1 THR 309 H -0.00 0.60 0.34 -0.55 8.28 8.66 3mjgX1 THR 309 HA 0.04 0.05 1.08 -0.75 4.39 4.81 3mjgX1 THR 309 HB 0.03 0.00 0.01 -0.04 4.32 4.32 3mjgX1 THR 309 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 3mjgX1 VAL 310 H 0.03 0.06 0.13 -0.55 8.24 7.91 3mjgX1 VAL 310 HA -0.00 0.40 0.82 -0.75 4.13 4.59 3mjgX1 VAL 310 HB 0.02 -0.18 -0.01 -0.04 2.12 1.90 3mjgX1 VAL 310 HG13 -0.00 0.05 -0.42 -0.04 0.97 0.56 3mjgX1 VAL 310 HG23 0.02 0.05 -0.25 -0.04 0.95 0.73 3mjgX1 VAL 311 H -0.00 0.49 0.40 -0.55 8.24 8.58 3mjgX1 VAL 311 HA 0.00 0.17 0.95 -0.75 4.13 4.50 3mjgX1 VAL 311 HB -0.00 -0.09 0.06 -0.04 2.12 2.05 3mjgX1 VAL 311 HG13 0.00 0.03 -0.22 -0.04 0.97 0.75 3mjgX1 VAL 311 HG23 -0.00 0.07 -0.11 -0.04 0.95 0.87 3mjgX1 GLU 312 H 0.00 0.15 0.07 -0.55 8.60 8.28 3mjgX1 GLU 312 HA -0.00 0.19 0.72 -0.75 4.29 4.45 3mjgX1 GLU 312 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 3mjgX1 GLU 312 HB3 0.00 0.02 0.10 -0.04 1.99 2.08 3mjgX1 GLU 312 HG2 -0.00 0.02 0.06 -0.04 2.34 2.37 3mjgX1 GLU 312 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38