============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 3 1.040 41.962 81.417 -3.399 -99.200 -91.000 TRP6 3 1.020 43.585 79.696 -3.415 -99.200 -91.000 TYR 7 0.840 43.159 74.307 0.851 -99.200 -91.000 TYR 11 0.840 38.859 67.881 1.759 -99.200 -91.000 HIS 14 0.900 39.393 58.514 9.319 -99.200 -91.000 HIS 50 0.900 39.019 64.155 0.021 -99.200 -91.000 PHE 61 1.000 31.510 78.498 3.380 -99.200 -91.000 HIS 63 0.900 35.072 77.747 -6.050 -99.200 -91.000 PHE 65 1.000 33.637 83.760 3.099 -99.200 -91.000 TRP 102 1.040 48.189 77.506 3.363 -99.200 -91.000 TRP6 102 1.020 48.955 79.447 4.480 -99.200 -91.000 TYR 104 0.840 46.210 71.146 4.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mjpB1 ALA 1 HA 0.07 -0.07 0.17 -0.75 4.34 3.75 1mjpB1 ALA 1 HB3 0.04 -0.01 0.04 -0.04 1.41 1.43 1mjpB1 GLU 2 H 0.10 0.15 0.09 -0.55 8.60 8.39 1mjpB1 GLU 2 HA 0.04 0.01 0.33 -0.75 4.29 3.91 1mjpB1 GLU 2 HB2 0.03 -0.05 0.18 -0.04 2.09 2.20 1mjpB1 GLU 2 HB3 0.04 0.37 0.05 -0.04 1.99 2.40 1mjpB1 GLU 2 HG2 0.13 0.04 -0.30 -0.04 2.34 2.17 1mjpB1 GLU 2 HG3 0.03 -0.00 -0.10 -0.04 2.34 2.23 1mjpB1 TRP 3 H 0.25 0.05 0.11 -0.55 7.97 7.83 1mjpB1 TRP 3 HA -0.03 0.21 0.55 -0.75 4.62 4.59 1mjpB1 TRP 3 HB2 -0.00 0.14 0.03 -0.04 3.23 3.36 1mjpB1 TRP 3 HB3 -0.01 -0.06 0.04 -0.04 3.23 3.15 1mjpB1 TRP 3 HD1 -0.02 0.44 0.05 -0.04 7.22 7.65 1mjpB1 TRP 3 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.12 1mjpB1 TRP 3 HE3 -0.02 -0.06 -0.09 -0.04 7.59 7.39 1mjpB1 TRP 3 HZ2 0.22 -0.09 -0.00 -0.04 7.44 7.52 1mjpB1 TRP 3 HZ3 -0.04 0.02 0.03 -0.04 7.13 7.10 1mjpB1 TRP 3 HH2 0.06 -0.08 -0.07 -0.04 7.19 7.06 1mjpB1 SER 4 H -0.32 0.25 0.20 -0.55 8.46 8.04 1mjpB1 SER 4 HA -0.21 0.14 0.54 -0.75 4.49 4.19 1mjpB1 SER 4 HB2 -0.18 0.01 0.15 -0.04 3.95 3.90 1mjpB1 SER 4 HB3 -0.20 0.06 0.18 -0.04 3.93 3.93 1mjpB1 GLY 5 H -1.87 0.03 -0.34 -0.55 8.43 5.70 1mjpB1 GLY 5 HA2 -1.47 -0.04 0.16 -0.51 4.01 2.15 1mjpB1 GLY 5 HA3 -0.72 0.25 0.60 -0.51 4.01 3.63 1mjpB1 GLU 6 H -0.66 0.15 -0.53 -0.55 8.60 7.01 1mjpB1 GLU 6 HA -0.51 0.04 0.35 -0.75 4.29 3.41 1mjpB1 GLU 6 HB2 -0.07 -0.04 -0.05 -0.04 2.09 1.88 1mjpB1 GLU 6 HB3 0.21 0.01 0.03 -0.04 1.99 2.21 1mjpB1 GLU 6 HG2 -0.27 0.06 0.04 -0.04 2.34 2.13 1mjpB1 GLU 6 HG3 -0.23 0.00 -0.00 -0.04 2.34 2.06 1mjpB1 TYR 7 H 0.86 0.19 0.19 -0.55 8.29 8.97 1mjpB1 TYR 7 HA 0.53 0.13 0.76 -0.75 4.56 5.24 1mjpB1 TYR 7 HB2 0.83 0.08 -0.07 -0.04 3.06 3.86 1mjpB1 TYR 7 HB3 0.39 0.02 -0.04 -0.04 2.98 3.31 1mjpB1 TYR 7 HD2 0.28 0.01 -0.22 -0.04 7.15 7.18 1mjpB1 TYR 7 HE2 0.24 -0.03 -0.15 -0.04 6.85 6.87 1mjpB1 ILE 8 H -0.39 0.24 0.12 -0.55 8.25 7.67 1mjpB1 ILE 8 HA -0.00 0.19 1.00 -0.75 4.18 4.62 1mjpB1 ILE 8 HB -0.12 -0.01 0.01 -0.04 1.89 1.73 1mjpB1 ILE 8 HG12 0.06 0.04 -0.09 -0.04 1.49 1.46 1mjpB1 ILE 8 HG13 0.11 -0.08 -0.43 -0.04 1.21 0.77 1mjpB1 ILE 8 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1mjpB1 ILE 8 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 1mjpB1 SER 9 H 0.07 0.11 0.12 -0.55 8.46 8.22 1mjpB1 SER 9 HA -0.02 0.19 0.54 -0.75 4.49 4.45 1mjpB1 SER 9 HB2 0.59 -0.06 0.08 -0.04 3.95 4.53 1mjpB1 SER 9 HB3 0.11 0.15 0.19 -0.04 3.93 4.34 1mjpB1 PRO 10 HA -0.18 0.07 0.37 -0.51 4.44 4.18 1mjpB1 PRO 10 HB2 -0.39 -0.06 -0.11 -0.04 2.28 1.69 1mjpB1 PRO 10 HB3 -0.24 0.18 -0.17 -0.04 2.02 1.75 1mjpB1 PRO 10 HG2 -1.78 -0.01 -0.07 -0.04 2.03 0.13 1mjpB1 PRO 10 HG3 -0.40 0.06 0.06 -0.04 2.03 1.72 1mjpB1 PRO 10 HD2 -0.53 0.03 0.13 -0.04 3.68 3.27 1mjpB1 PRO 10 HD3 -0.34 0.39 0.34 -0.04 3.65 4.00 1mjpB1 TYR 11 H -0.09 0.10 -1.37 -0.55 8.29 6.38 1mjpB1 TYR 11 HA -0.01 0.10 0.72 -0.75 4.56 4.61 1mjpB1 TYR 11 HB2 -0.00 0.01 -0.21 -0.04 3.06 2.82 1mjpB1 TYR 11 HB3 -0.03 -0.03 0.05 -0.04 2.98 2.93 1mjpB1 TYR 11 HD2 -0.03 -0.02 -0.10 -0.04 7.15 6.95 1mjpB1 TYR 11 HE2 -0.09 0.03 -0.07 -0.04 6.85 6.68 1mjpB1 ALA 12 H 0.13 0.10 0.09 -0.55 8.40 8.18 1mjpB1 ALA 12 HA 0.03 0.18 0.69 -0.75 4.34 4.49 1mjpB1 ALA 12 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1mjpB1 GLU 13 H -0.00 0.17 0.08 -0.55 8.60 8.30 1mjpB1 GLU 13 HA 0.04 0.07 0.51 -0.75 4.29 4.16 1mjpB1 GLU 13 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1mjpB1 GLU 13 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 1mjpB1 GLU 13 HG2 -0.07 0.05 0.04 -0.04 2.34 2.32 1mjpB1 GLU 13 HG3 -0.07 0.01 -0.00 -0.04 2.34 2.23 1mjpB1 HIS 14 H 0.14 0.14 0.16 -0.55 8.41 8.31 1mjpB1 HIS 14 HA 0.02 -0.02 0.32 -0.75 4.63 4.20 1mjpB1 HIS 14 HB2 0.02 0.06 0.14 -0.04 3.26 3.44 1mjpB1 HIS 14 HB3 0.01 0.05 0.09 -0.04 3.20 3.31 1mjpB1 HIS 14 HD2 0.00 0.05 -0.04 -0.04 6.97 6.93 1mjpB1 HIS 14 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 1mjpB1 GLY 15 H -0.72 0.11 0.13 -0.55 8.43 7.40 1mjpB1 GLY 15 HA2 -0.41 0.02 0.41 -0.51 4.01 3.52 1mjpB1 GLY 15 HA3 -0.27 0.20 0.49 -0.51 4.01 3.91 1mjpB1 LYS 16 H -0.07 0.48 -0.92 -0.55 8.42 7.36 1mjpB1 LYS 16 HA -0.05 0.19 0.83 -0.75 4.32 4.53 1mjpB1 LYS 16 HB2 -0.02 -0.02 0.17 -0.04 1.87 1.95 1mjpB1 LYS 16 HB3 -0.03 0.02 0.06 -0.04 1.79 1.79 1mjpB1 LYS 16 HG2 -0.05 -0.04 -0.19 -0.04 1.46 1.14 1mjpB1 LYS 16 HG3 -0.03 0.29 -0.13 -0.04 1.46 1.55 1mjpB1 LYS 16 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1mjpB1 LYS 16 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1mjpB1 LYS 16 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1mjpB1 LYS 16 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.84 1mjpB1 LYS 17 H -0.03 0.06 -0.25 -0.55 8.42 7.64 1mjpB1 LYS 17 HA 0.01 0.18 0.55 -0.75 4.32 4.32 1mjpB1 LYS 17 HB2 0.04 -0.03 0.05 -0.04 1.87 1.89 1mjpB1 LYS 17 HB3 0.04 0.05 -0.07 -0.04 1.79 1.78 1mjpB1 LYS 17 HG2 0.07 0.09 -0.25 -0.04 1.46 1.33 1mjpB1 LYS 17 HG3 0.10 -0.15 -0.08 -0.04 1.46 1.28 1mjpB1 LYS 17 HD2 0.17 -0.02 -0.03 -0.04 1.69 1.77 1mjpB1 LYS 17 HD3 0.08 0.02 -0.06 -0.04 1.68 1.68 1mjpB1 LYS 17 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.01 1mjpB1 LYS 17 HE3 0.13 0.12 -0.21 -0.04 2.99 2.99 1mjpB1 SER 18 H -0.01 0.13 -0.05 -0.55 8.46 7.98 1mjpB1 SER 18 HA 0.00 0.19 0.42 -0.75 4.49 4.34 1mjpB1 SER 18 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1mjpB1 SER 18 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.92 1mjpB1 GLU 19 H -0.01 -0.14 -1.39 -0.55 8.60 6.52 1mjpB1 GLU 19 HA -0.01 0.20 0.82 -0.75 4.29 4.55 1mjpB1 GLU 19 HB2 -0.02 -0.02 -0.14 -0.04 2.09 1.87 1mjpB1 GLU 19 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 1mjpB1 GLU 19 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.19 1mjpB1 GLU 19 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 1mjpB1 GLN 20 H -0.01 0.07 0.08 -0.55 8.47 8.07 1mjpB1 GLN 20 HA -0.01 0.19 0.87 -0.75 4.36 4.66 1mjpB1 GLN 20 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.12 1mjpB1 GLN 20 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.12 1mjpB1 GLN 20 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.28 1mjpB1 GLN 20 HG3 -0.01 -0.08 -0.12 -0.04 2.39 2.14 1mjpB1 GLN 20 HE21 -0.02 -0.05 0.04 -0.04 6.97 6.89 1mjpB1 GLN 20 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1mjpB1 VAL 21 H -0.00 0.46 0.21 -0.55 8.24 8.36 1mjpB1 VAL 21 HA -0.00 0.18 1.01 -0.75 4.13 4.56 1mjpB1 VAL 21 HB 0.01 0.15 0.04 -0.04 2.12 2.28 1mjpB1 VAL 21 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 1mjpB1 VAL 21 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.82 1mjpB1 LYS 22 H -0.01 0.23 0.14 -0.55 8.42 8.23 1mjpB1 LYS 22 HA -0.01 0.16 0.81 -0.75 4.32 4.53 1mjpB1 LYS 22 HB2 -0.02 0.08 -0.13 -0.04 1.87 1.76 1mjpB1 LYS 22 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.67 1mjpB1 LYS 22 HG2 -0.02 -0.03 -0.20 -0.04 1.46 1.17 1mjpB1 LYS 22 HG3 -0.02 -0.06 0.07 -0.04 1.46 1.42 1mjpB1 LYS 22 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1mjpB1 LYS 22 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.58 1mjpB1 LYS 22 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1mjpB1 LYS 22 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1mjpB1 LYS 23 H -0.01 0.17 0.13 -0.55 8.42 8.16 1mjpB1 LYS 23 HA -0.01 0.14 0.83 -0.75 4.32 4.52 1mjpB1 LYS 23 HB2 -0.01 0.01 0.05 -0.04 1.87 1.89 1mjpB1 LYS 23 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 1mjpB1 LYS 23 HG2 0.00 0.02 -0.19 -0.04 1.46 1.25 1mjpB1 LYS 23 HG3 0.00 0.02 -0.06 -0.04 1.46 1.38 1mjpB1 LYS 23 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 1mjpB1 LYS 23 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1mjpB1 LYS 23 HE2 0.01 0.00 -0.04 -0.04 2.99 2.91 1mjpB1 LYS 23 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 1mjpB1 ILE 24 H -0.02 0.25 0.21 -0.55 8.25 8.14 1mjpB1 ILE 24 HA -0.02 0.21 0.84 -0.75 4.18 4.46 1mjpB1 ILE 24 HB -0.03 0.02 -0.01 -0.04 1.89 1.82 1mjpB1 ILE 24 HG12 -0.03 -0.08 -0.07 -0.04 1.49 1.27 1mjpB1 ILE 24 HG13 -0.03 -0.02 -0.56 -0.04 1.21 0.55 1mjpB1 ILE 24 HG23 -0.04 0.05 -0.35 -0.04 0.93 0.54 1mjpB1 ILE 24 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.68 1mjpB1 THR 25 H -0.02 0.21 0.07 -0.55 8.28 7.99 1mjpB1 THR 25 HA -0.01 0.15 0.79 -0.75 4.39 4.57 1mjpB1 THR 25 HB -0.01 0.00 0.19 -0.04 4.32 4.46 1mjpB1 THR 25 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 1mjpB1 VAL 26 H -0.01 0.22 0.08 -0.55 8.24 7.97 1mjpB1 VAL 26 HA -0.02 0.21 1.05 -0.75 4.13 4.62 1mjpB1 VAL 26 HB -0.03 0.05 -0.01 -0.04 2.12 2.09 1mjpB1 VAL 26 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.83 1mjpB1 VAL 26 HG23 -0.01 0.03 -0.33 -0.04 0.95 0.60 1mjpB1 SER 27 H -0.01 0.19 0.17 -0.55 8.46 8.26 1mjpB1 SER 27 HA -0.00 0.05 0.59 -0.75 4.49 4.38 1mjpB1 SER 27 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 1mjpB1 SER 27 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1mjpB1 ILE 28 H -0.00 0.23 0.17 -0.55 8.25 8.10 1mjpB1 ILE 28 HA 0.00 0.19 0.64 -0.75 4.18 4.25 1mjpB1 ILE 28 HB 0.00 0.07 -0.07 -0.04 1.89 1.86 1mjpB1 ILE 28 HG12 0.01 -0.06 -0.68 -0.04 1.49 0.72 1mjpB1 ILE 28 HG13 0.01 0.02 -0.07 -0.04 1.21 1.13 1mjpB1 ILE 28 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 1mjpB1 ILE 28 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.67 1mjpB1 PRO 29 HA 0.00 0.07 0.45 -0.51 4.44 4.46 1mjpB1 PRO 29 HB2 0.01 -0.10 0.04 -0.04 2.28 2.18 1mjpB1 PRO 29 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 1mjpB1 PRO 29 HG2 0.01 0.00 0.11 -0.04 2.03 2.11 1mjpB1 PRO 29 HG3 0.01 0.13 0.08 -0.04 2.03 2.21 1mjpB1 PRO 29 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1mjpB1 PRO 29 HD3 0.01 0.24 0.18 -0.04 3.65 4.03 1mjpB1 LEU 30 H 0.00 0.19 0.20 -0.55 8.37 8.23 1mjpB1 LEU 30 HA 0.00 0.08 0.33 -0.75 4.35 4.01 1mjpB1 LEU 30 HB2 0.00 -0.04 0.14 -0.04 1.64 1.71 1mjpB1 LEU 30 HB3 0.00 0.05 0.04 -0.04 1.64 1.70 1mjpB1 LEU 30 HG 0.00 -0.04 0.21 -0.04 1.64 1.77 1mjpB1 LEU 30 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 1mjpB1 LEU 30 HD23 0.00 0.02 0.06 -0.04 0.89 0.93 1mjpB1 LYS 31 H 0.00 0.09 -0.13 -0.55 8.42 7.83 1mjpB1 LYS 31 HA 0.01 0.05 0.38 -0.75 4.32 4.00 1mjpB1 LYS 31 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 1mjpB1 LYS 31 HB3 0.01 0.07 -0.03 -0.04 1.79 1.79 1mjpB1 LYS 31 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 1mjpB1 LYS 31 HG3 0.00 0.04 0.03 -0.04 1.46 1.50 1mjpB1 LYS 31 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1mjpB1 LYS 31 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1mjpB1 LYS 31 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1mjpB1 LYS 31 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1mjpB1 VAL 32 H 0.01 0.09 -0.19 -0.55 8.24 7.59 1mjpB1 VAL 32 HA 0.01 0.01 0.32 -0.75 4.13 3.72 1mjpB1 VAL 32 HB 0.01 0.16 0.13 -0.04 2.12 2.38 1mjpB1 VAL 32 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1mjpB1 VAL 32 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1mjpB1 LEU 33 H 0.01 0.54 -0.20 -0.55 8.37 8.18 1mjpB1 LEU 33 HA 0.01 -0.05 0.26 -0.75 4.35 3.82 1mjpB1 LEU 33 HB2 0.01 0.01 -0.12 -0.04 1.64 1.50 1mjpB1 LEU 33 HB3 0.01 0.14 0.13 -0.04 1.64 1.87 1mjpB1 LEU 33 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 1mjpB1 LEU 33 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 1mjpB1 LEU 33 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1mjpB1 LYS 34 H 0.01 0.60 -0.08 -0.55 8.42 8.40 1mjpB1 LYS 34 HA 0.01 -0.04 0.36 -0.75 4.32 3.89 1mjpB1 LYS 34 HB2 0.01 -0.03 0.13 -0.04 1.87 1.93 1mjpB1 LYS 34 HB3 0.01 0.22 0.24 -0.04 1.79 2.21 1mjpB1 LYS 34 HG2 0.01 0.03 -0.16 -0.04 1.46 1.29 1mjpB1 LYS 34 HG3 0.01 -0.05 -0.03 -0.04 1.46 1.34 1mjpB1 LYS 34 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1mjpB1 LYS 34 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1mjpB1 LYS 34 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 1mjpB1 LYS 34 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1mjpB1 ILE 35 H 0.01 0.37 0.02 -0.55 8.25 8.10 1mjpB1 ILE 35 HA 0.01 -0.07 0.34 -0.75 4.18 3.70 1mjpB1 ILE 35 HB 0.01 0.18 0.19 -0.04 1.89 2.23 1mjpB1 ILE 35 HG12 0.01 -0.08 0.10 -0.04 1.49 1.48 1mjpB1 ILE 35 HG13 0.01 0.23 0.13 -0.04 1.21 1.54 1mjpB1 ILE 35 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1mjpB1 ILE 35 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1mjpB1 LEU 36 H 0.01 0.54 -0.11 -0.55 8.37 8.26 1mjpB1 LEU 36 HA 0.02 -0.03 0.37 -0.75 4.35 3.96 1mjpB1 LEU 36 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 1mjpB1 LEU 36 HB3 0.01 0.16 0.17 -0.04 1.64 1.94 1mjpB1 LEU 36 HG 0.02 -0.04 -0.22 -0.04 1.64 1.36 1mjpB1 LEU 36 HD13 0.02 -0.01 0.00 -0.04 0.93 0.91 1mjpB1 LEU 36 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1mjpB1 THR 37 H 0.01 0.77 0.14 -0.55 8.28 8.65 1mjpB1 THR 37 HA 0.01 -0.10 0.42 -0.75 4.39 3.97 1mjpB1 THR 37 HB 0.01 0.19 0.23 -0.04 4.32 4.71 1mjpB1 THR 37 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1mjpB1 ASP 38 H 0.01 0.69 -0.11 -0.55 8.40 8.44 1mjpB1 ASP 38 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 1mjpB1 ASP 38 HB2 0.01 0.28 0.20 -0.04 2.71 3.16 1mjpB1 ASP 38 HB3 0.01 -0.04 0.03 -0.04 2.70 2.65 1mjpB1 GLU 39 H 0.01 0.62 0.04 -0.55 8.60 8.73 1mjpB1 GLU 39 HA 0.01 -0.07 0.34 -0.75 4.29 3.82 1mjpB1 GLU 39 HB2 0.01 -0.05 0.11 -0.04 2.09 2.11 1mjpB1 GLU 39 HB3 0.01 0.14 0.12 -0.04 1.99 2.22 1mjpB1 GLU 39 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 1mjpB1 GLU 39 HG3 0.02 0.02 -0.20 -0.04 2.34 2.13 1mjpB1 ARG 40 H 0.02 0.47 -0.59 -0.55 8.46 7.80 1mjpB1 ARG 40 HA 0.03 0.01 0.43 -0.75 4.34 4.05 1mjpB1 ARG 40 HB2 0.02 -0.13 -0.02 -0.04 1.90 1.73 1mjpB1 ARG 40 HB3 0.02 0.20 0.32 -0.04 1.80 2.29 1mjpB1 ARG 40 HG2 0.01 0.05 -0.31 -0.04 1.67 1.37 1mjpB1 ARG 40 HG3 0.02 -0.03 -0.32 -0.04 1.67 1.30 1mjpB1 ARG 40 HD2 0.02 0.08 -0.05 -0.04 3.22 3.22 1mjpB1 ARG 40 HD3 0.02 -0.28 -0.03 -0.04 3.22 2.90 1mjpB1 THR 41 H 0.01 0.82 0.24 -0.55 8.28 8.80 1mjpB1 THR 41 HA 0.01 -0.05 0.40 -0.75 4.39 3.99 1mjpB1 THR 41 HB 0.01 0.22 0.27 -0.04 4.32 4.77 1mjpB1 THR 41 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.07 1mjpB1 ARG 42 H 0.01 0.65 -0.13 -0.55 8.46 8.44 1mjpB1 ARG 42 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 1mjpB1 ARG 42 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 1mjpB1 ARG 42 HB3 0.01 0.14 0.07 -0.04 1.80 1.97 1mjpB1 ARG 42 HG2 0.00 0.02 -0.19 -0.04 1.67 1.46 1mjpB1 ARG 42 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 1mjpB1 ARG 42 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1mjpB1 ARG 42 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.15 1mjpB1 ARG 43 H 0.01 0.48 -0.44 -0.55 8.46 7.96 1mjpB1 ARG 43 HA 0.01 -0.01 0.32 -0.75 4.34 3.90 1mjpB1 ARG 43 HB2 0.02 0.19 0.20 -0.04 1.90 2.27 1mjpB1 ARG 43 HB3 0.02 -0.01 -0.16 -0.04 1.80 1.61 1mjpB1 ARG 43 HG2 0.02 -0.11 -0.01 -0.04 1.67 1.54 1mjpB1 ARG 43 HG3 0.03 0.30 0.15 -0.04 1.67 2.11 1mjpB1 ARG 43 HD2 0.06 -0.08 0.06 -0.04 3.22 3.22 1mjpB1 ARG 43 HD3 0.06 0.14 -0.08 -0.04 3.22 3.30 1mjpB1 LYS 44 H 0.00 0.40 -0.05 -0.55 8.42 8.22 1mjpB1 LYS 44 HA -0.01 0.07 0.53 -0.75 4.32 4.16 1mjpB1 LYS 44 HB2 0.00 0.04 0.16 -0.04 1.87 2.04 1mjpB1 LYS 44 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.77 1mjpB1 LYS 44 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1mjpB1 LYS 44 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 1mjpB1 LYS 44 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1mjpB1 LYS 44 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1mjpB1 LYS 44 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1mjpB1 LYS 44 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 1mjpB1 VAL 45 H -0.00 0.78 -0.01 -0.55 8.24 8.46 1mjpB1 VAL 45 HA -0.00 -0.03 0.37 -0.75 4.13 3.72 1mjpB1 VAL 45 HB 0.00 0.13 0.23 -0.04 2.12 2.44 1mjpB1 VAL 45 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1mjpB1 VAL 45 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1mjpB1 ASN 46 H -0.00 0.62 -0.04 -0.55 8.53 8.56 1mjpB1 ASN 46 HA -0.01 -0.03 0.33 -0.75 4.76 4.30 1mjpB1 ASN 46 HB2 -0.00 0.16 0.10 -0.04 2.88 3.10 1mjpB1 ASN 46 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 1mjpB1 ASN 46 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 1mjpB1 ASN 46 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1mjpB1 ASN 47 H -0.01 0.42 -1.72 -0.55 8.53 6.67 1mjpB1 ASN 47 HA -0.02 0.07 0.45 -0.75 4.76 4.50 1mjpB1 ASN 47 HB2 -0.01 0.09 0.09 -0.04 2.88 3.00 1mjpB1 ASN 47 HB3 -0.02 -0.06 0.08 -0.04 2.79 2.75 1mjpB1 ASN 47 HD21 -0.02 -0.10 0.03 -0.04 7.03 6.90 1mjpB1 ASN 47 HD22 -0.01 0.04 0.07 -0.04 7.74 7.79 1mjpB1 LEU 48 H -0.03 0.46 0.07 -0.55 8.37 8.33 1mjpB1 LEU 48 HA -0.06 0.08 0.81 -0.75 4.35 4.44 1mjpB1 LEU 48 HB2 -0.02 -0.01 -0.12 -0.04 1.64 1.45 1mjpB1 LEU 48 HB3 -0.04 0.01 -0.13 -0.04 1.64 1.44 1mjpB1 LEU 48 HG -0.02 0.06 -1.02 -0.04 1.64 0.63 1mjpB1 LEU 48 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1mjpB1 LEU 48 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.67 1mjpB1 ARG 49 H -0.17 0.52 0.12 -0.55 8.46 8.38 1mjpB1 ARG 49 HA -0.17 0.06 0.67 -0.75 4.34 4.15 1mjpB1 ARG 49 HB2 -1.03 -0.02 -0.03 -0.04 1.90 0.78 1mjpB1 ARG 49 HB3 -0.32 -0.08 0.09 -0.04 1.80 1.45 1mjpB1 ARG 49 HG2 -0.19 -0.04 0.01 -0.04 1.67 1.40 1mjpB1 ARG 49 HG3 -0.21 0.16 0.11 -0.04 1.67 1.69 1mjpB1 ARG 49 HD2 -0.18 0.37 -0.09 -0.04 3.22 3.28 1mjpB1 ARG 49 HD3 -0.64 -0.19 -0.07 -0.04 3.22 2.28 1mjpB1 HIS 50 H -0.15 0.09 0.10 -0.55 8.41 7.91 1mjpB1 HIS 50 HA 0.01 -0.06 0.29 -0.75 4.63 4.12 1mjpB1 HIS 50 HB2 0.03 0.27 0.16 -0.04 3.26 3.68 1mjpB1 HIS 50 HB3 0.14 -0.04 0.10 -0.04 3.20 3.36 1mjpB1 HIS 50 HD2 -0.18 -0.07 0.02 -0.04 6.97 6.70 1mjpB1 HIS 50 HE1 -0.32 0.07 -0.08 -0.04 7.75 7.37 1mjpB1 ALA 51 H 0.02 0.07 -0.26 -0.55 8.40 7.68 1mjpB1 ALA 51 HA 0.04 0.23 0.69 -0.75 4.34 4.55 1mjpB1 ALA 51 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 1mjpB1 THR 52 H 0.08 0.46 -0.46 -0.55 8.28 7.81 1mjpB1 THR 52 HA 0.03 0.18 0.70 -0.75 4.39 4.55 1mjpB1 THR 52 HB 0.04 -0.08 -0.04 -0.04 4.32 4.20 1mjpB1 THR 52 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1mjpB1 ASN 53 H 0.03 0.20 0.07 -0.55 8.53 8.28 1mjpB1 ASN 53 HA 0.03 0.13 0.35 -0.75 4.76 4.53 1mjpB1 ASN 53 HB2 0.02 -0.06 0.17 -0.04 2.88 2.96 1mjpB1 ASN 53 HB3 0.02 0.05 -0.01 -0.04 2.79 2.80 1mjpB1 ASN 53 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1mjpB1 ASN 53 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 1mjpB1 SER 54 H 0.03 0.09 -0.10 -0.55 8.46 7.93 1mjpB1 SER 54 HA 0.02 0.05 0.30 -0.75 4.49 4.10 1mjpB1 SER 54 HB2 0.04 -0.09 0.05 -0.04 3.95 3.91 1mjpB1 SER 54 HB3 0.03 0.10 -0.02 -0.04 3.93 4.00 1mjpB1 GLU 55 H 0.07 0.02 -0.21 -0.55 8.60 7.94 1mjpB1 GLU 55 HA 0.08 0.12 0.38 -0.75 4.29 4.11 1mjpB1 GLU 55 HB2 0.15 0.05 0.04 -0.04 2.09 2.28 1mjpB1 GLU 55 HB3 0.25 0.08 0.01 -0.04 1.99 2.30 1mjpB1 GLU 55 HG2 0.17 0.08 0.08 -0.04 2.34 2.62 1mjpB1 GLU 55 HG3 0.12 -0.11 0.03 -0.04 2.34 2.33 1mjpB1 LEU 56 H 0.07 0.41 -0.27 -0.55 8.37 8.04 1mjpB1 LEU 56 HA 0.07 0.05 0.41 -0.75 4.35 4.12 1mjpB1 LEU 56 HB2 0.04 0.29 0.33 -0.04 1.64 2.26 1mjpB1 LEU 56 HB3 0.04 -0.08 0.06 -0.04 1.64 1.63 1mjpB1 LEU 56 HG 0.07 0.10 0.02 -0.04 1.64 1.78 1mjpB1 LEU 56 HD13 0.03 -0.06 -0.10 -0.04 0.93 0.77 1mjpB1 LEU 56 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 1mjpB1 LEU 57 H 0.04 0.32 0.06 -0.55 8.37 8.24 1mjpB1 LEU 57 HA 0.05 -0.05 0.35 -0.75 4.35 3.94 1mjpB1 LEU 57 HB2 0.01 0.05 0.03 -0.04 1.64 1.70 1mjpB1 LEU 57 HB3 0.02 -0.05 0.05 -0.04 1.64 1.62 1mjpB1 LEU 57 HG 0.03 0.35 0.04 -0.04 1.64 2.02 1mjpB1 LEU 57 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.80 1mjpB1 LEU 57 HD23 0.02 -0.04 -0.02 -0.04 0.89 0.81 1mjpB1 CYS 58 H 0.02 0.67 -0.18 -0.55 8.50 8.46 1mjpB1 CYS 58 HA 0.03 -0.10 0.34 -0.75 4.58 4.09 1mjpB1 CYS 58 HB2 -0.01 0.03 0.21 -0.04 2.97 3.16 1mjpB1 CYS 58 HB3 -0.12 0.09 0.15 -0.04 2.97 3.05 1mjpB1 GLU 59 H -0.01 0.77 -0.03 -0.55 8.60 8.78 1mjpB1 GLU 59 HA -0.10 -0.03 0.47 -0.75 4.29 3.88 1mjpB1 GLU 59 HB2 0.02 -0.05 0.18 -0.04 2.09 2.20 1mjpB1 GLU 59 HB3 -0.01 -0.07 0.12 -0.04 1.99 1.98 1mjpB1 GLU 59 HG2 -0.14 -0.12 0.10 -0.04 2.34 2.13 1mjpB1 GLU 59 HG3 0.03 0.68 0.41 -0.04 2.34 3.42 1mjpB1 ALA 60 H 0.05 0.46 0.02 -0.55 8.40 8.38 1mjpB1 ALA 60 HA 0.10 -0.02 0.31 -0.75 4.34 3.97 1mjpB1 ALA 60 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 1mjpB1 PHE 61 H 0.20 0.75 -0.06 -0.55 8.34 8.68 1mjpB1 PHE 61 HA 0.02 -0.03 0.37 -0.75 4.62 4.23 1mjpB1 PHE 61 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 1mjpB1 PHE 61 HB3 -0.04 0.14 0.16 -0.04 3.06 3.28 1mjpB1 PHE 61 HD2 -0.04 0.02 0.01 -0.04 7.28 7.23 1mjpB1 PHE 61 HE2 -0.15 0.01 -0.04 -0.04 7.38 7.15 1mjpB1 PHE 61 HZ -0.57 0.01 -0.05 -0.04 7.32 6.67 1mjpB1 LEU 62 H 0.13 0.39 0.03 -0.55 8.37 8.37 1mjpB1 LEU 62 HA -0.47 -0.11 0.33 -0.75 4.35 3.34 1mjpB1 LEU 62 HB2 -0.06 0.26 0.21 -0.04 1.64 2.00 1mjpB1 LEU 62 HB3 -0.11 -0.02 0.00 -0.04 1.64 1.48 1mjpB1 LEU 62 HG 0.15 -0.03 0.07 -0.04 1.64 1.80 1mjpB1 LEU 62 HD13 -0.12 0.04 -0.20 -0.04 0.93 0.62 1mjpB1 LEU 62 HD23 -0.08 -0.04 0.02 -0.04 0.89 0.74 1mjpB1 HIS 63 H 0.02 0.67 -0.39 -0.55 8.41 8.18 1mjpB1 HIS 63 HA -0.16 -0.07 0.34 -0.75 4.63 3.98 1mjpB1 HIS 63 HB2 -0.13 -0.03 -0.23 -0.04 3.26 2.84 1mjpB1 HIS 63 HB3 -0.07 0.07 0.04 -0.04 3.20 3.19 1mjpB1 HIS 63 HD2 -0.04 -0.04 -0.03 -0.04 6.97 6.82 1mjpB1 HIS 63 HE1 -0.10 -0.06 -0.10 -0.04 7.75 7.45 1mjpB1 ALA 64 H -0.12 0.77 0.17 -0.55 8.40 8.67 1mjpB1 ALA 64 HA -0.54 -0.03 0.42 -0.75 4.34 3.43 1mjpB1 ALA 64 HB3 -0.04 -0.04 0.16 -0.04 1.41 1.45 1mjpB1 PHE 65 H -0.26 0.55 -0.09 -0.55 8.34 7.99 1mjpB1 PHE 65 HA -0.18 0.04 0.41 -0.75 4.62 4.14 1mjpB1 PHE 65 HB2 -0.66 -0.06 0.00 -0.04 3.15 2.40 1mjpB1 PHE 65 HB3 -0.71 -0.03 0.04 -0.04 3.06 2.31 1mjpB1 PHE 65 HD2 -0.07 -0.00 -0.10 -0.04 7.28 7.06 1mjpB1 PHE 65 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 1mjpB1 PHE 65 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1mjpB1 THR 66 H 0.02 0.39 0.04 -0.55 8.28 8.17 1mjpB1 THR 66 HA 0.03 0.03 0.47 -0.75 4.39 4.17 1mjpB1 THR 66 HB 0.30 -0.05 0.11 -0.04 4.32 4.64 1mjpB1 THR 66 HG23 0.15 0.02 0.12 -0.04 1.22 1.47 1mjpB1 GLY 67 H -0.18 0.34 -0.62 -0.55 8.43 7.42 1mjpB1 GLY 67 HA2 -0.27 0.07 0.31 -0.51 4.01 3.61 1mjpB1 GLY 67 HA3 -0.00 -0.05 0.45 -0.51 4.01 3.89 1mjpB1 GLN 68 H -0.12 -0.02 -0.43 -0.55 8.47 7.37 1mjpB1 GLN 68 HA -2.63 0.00 0.32 -0.75 4.36 1.30 1mjpB1 GLN 68 HB2 0.22 0.04 0.07 -0.04 2.15 2.45 1mjpB1 GLN 68 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 1mjpB1 GLN 68 HG2 -0.14 0.11 -0.43 -0.04 2.40 1.89 1mjpB1 GLN 68 HG3 -0.03 -0.06 0.02 -0.04 2.39 2.28 1mjpB1 GLN 68 HE21 -0.17 0.05 0.02 -0.04 6.97 6.82 1mjpB1 GLN 68 HE22 -0.03 0.06 -0.10 -0.04 7.69 7.58 1mjpB1 PRO 69 HA -0.25 0.13 0.55 -0.51 4.44 4.37 1mjpB1 PRO 69 HB2 -0.18 -0.06 -0.11 -0.04 2.28 1.88 1mjpB1 PRO 69 HB3 -0.27 0.03 0.03 -0.04 2.02 1.76 1mjpB1 PRO 69 HG2 -0.28 -0.02 0.01 -0.04 2.03 1.69 1mjpB1 PRO 69 HG3 -0.47 -0.01 -0.03 -0.04 2.03 1.48 1mjpB1 PRO 69 HD2 -1.13 0.11 0.16 -0.04 3.68 2.78 1mjpB1 PRO 69 HD3 -2.56 0.16 0.15 -0.04 3.65 1.35 1mjpB1 LEU 70 H -0.24 0.11 0.12 -0.55 8.37 7.82 1mjpB1 LEU 70 HA -0.09 0.23 0.76 -0.75 4.35 4.49 1mjpB1 LEU 70 HB2 -0.20 -0.08 0.11 -0.04 1.64 1.43 1mjpB1 LEU 70 HB3 -0.12 0.06 -0.00 -0.04 1.64 1.54 1mjpB1 LEU 70 HG -0.82 0.03 -0.09 -0.04 1.64 0.73 1mjpB1 LEU 70 HD13 -0.37 -0.01 -0.02 -0.04 0.93 0.48 1mjpB1 LEU 70 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.63 1mjpB1 PRO 71 HA 0.02 -0.12 0.39 -0.51 4.44 4.22 1mjpB1 PRO 71 HB2 0.10 0.04 -0.08 -0.04 2.28 2.30 1mjpB1 PRO 71 HB3 0.13 0.05 0.09 -0.04 2.02 2.24 1mjpB1 PRO 71 HG2 0.10 0.02 0.03 -0.04 2.03 2.14 1mjpB1 PRO 71 HG3 0.21 0.09 0.04 -0.04 2.03 2.33 1mjpB1 PRO 71 HD2 0.02 0.08 0.22 -0.04 3.68 3.97 1mjpB1 PRO 71 HD3 0.08 0.22 0.19 -0.04 3.65 4.10 1mjpB1 ASP 72 H 0.01 -0.02 0.26 -0.55 8.40 8.10 1mjpB1 ASP 72 HA -0.00 0.29 0.91 -0.75 4.63 5.07 1mjpB1 ASP 72 HB2 -0.01 0.00 0.14 -0.04 2.71 2.81 1mjpB1 ASP 72 HB3 -0.02 0.13 0.10 -0.04 2.70 2.87 1mjpB1 ASP 73 H 0.00 0.21 0.12 -0.55 8.40 8.18 1mjpB1 ASP 73 HA 0.01 0.13 0.30 -0.75 4.63 4.32 1mjpB1 ASP 73 HB2 -0.00 -0.08 0.14 -0.04 2.71 2.73 1mjpB1 ASP 73 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.71 1mjpB1 ALA 74 H 0.00 -0.02 -0.36 -0.55 8.40 7.48 1mjpB1 ALA 74 HA -0.00 0.07 0.38 -0.75 4.34 4.04 1mjpB1 ALA 74 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1mjpB1 ASP 75 H 0.02 0.03 0.08 -0.55 8.40 7.98 1mjpB1 ASP 75 HA 0.02 0.06 0.43 -0.75 4.63 4.39 1mjpB1 ASP 75 HB2 0.06 0.02 0.11 -0.04 2.71 2.86 1mjpB1 ASP 75 HB3 0.06 0.15 0.02 -0.04 2.70 2.88 1mjpB1 LEU 76 H 0.03 0.23 -0.39 -0.55 8.37 7.70 1mjpB1 LEU 76 HA 0.01 0.03 0.28 -0.75 4.35 3.91 1mjpB1 LEU 76 HB2 0.01 0.12 -0.00 -0.04 1.64 1.73 1mjpB1 LEU 76 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1mjpB1 LEU 76 HG 0.08 -0.11 -0.26 -0.04 1.64 1.31 1mjpB1 LEU 76 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 1mjpB1 LEU 76 HD23 0.20 0.06 -0.11 -0.04 0.89 1.00 1mjpB1 ARG 77 H -0.01 0.30 -0.36 -0.55 8.46 7.85 1mjpB1 ARG 77 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 1mjpB1 ARG 77 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 1mjpB1 ARG 77 HB3 -0.01 -0.20 0.09 -0.04 1.80 1.64 1mjpB1 ARG 77 HG2 -0.00 0.04 0.24 -0.04 1.67 1.91 1mjpB1 ARG 77 HG3 -0.01 -0.13 0.09 -0.04 1.67 1.59 1mjpB1 ARG 77 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 1mjpB1 ARG 77 HD3 -0.01 0.11 0.03 -0.04 3.22 3.31 1mjpB1 LYS 78 H -0.04 0.16 0.28 -0.55 8.42 8.27 1mjpB1 LYS 78 HA -0.08 0.15 0.45 -0.75 4.32 4.08 1mjpB1 LYS 78 HB2 -0.04 -0.08 0.16 -0.04 1.87 1.88 1mjpB1 LYS 78 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 1mjpB1 LYS 78 HG2 -0.07 -0.10 -0.00 -0.04 1.46 1.25 1mjpB1 LYS 78 HG3 -0.04 0.47 0.18 -0.04 1.46 2.03 1mjpB1 LYS 78 HD2 -0.04 0.03 -0.13 -0.04 1.69 1.50 1mjpB1 LYS 78 HD3 -0.05 -0.08 -0.06 -0.04 1.68 1.45 1mjpB1 LYS 78 HE2 -0.10 -0.07 -0.18 -0.04 2.99 2.60 1mjpB1 LYS 78 HE3 -0.08 0.16 -0.71 -0.04 2.99 2.32 1mjpB1 GLU 79 H -0.02 0.04 -0.03 -0.55 8.60 8.04 1mjpB1 GLU 79 HA -0.02 0.03 0.39 -0.75 4.29 3.94 1mjpB1 GLU 79 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.04 1mjpB1 GLU 79 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.97 1mjpB1 GLU 79 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1mjpB1 GLU 79 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1mjpB1 ARG 80 H -0.02 -0.01 -0.39 -0.55 8.46 7.50 1mjpB1 ARG 80 HA 0.00 -0.14 0.35 -0.75 4.34 3.80 1mjpB1 ARG 80 HB2 -0.00 -0.19 0.06 -0.04 1.90 1.73 1mjpB1 ARG 80 HB3 -0.01 0.52 0.11 -0.04 1.80 2.38 1mjpB1 ARG 80 HG2 0.02 0.08 -0.12 -0.04 1.67 1.61 1mjpB1 ARG 80 HG3 0.01 -0.19 -0.01 -0.04 1.67 1.45 1mjpB1 ARG 80 HD2 0.01 0.02 0.26 -0.04 3.22 3.47 1mjpB1 ARG 80 HD3 0.02 0.32 0.13 -0.04 3.22 3.66 1mjpB1 SER 81 H 0.01 -0.02 0.20 -0.55 8.46 8.10 1mjpB1 SER 81 HA 0.01 0.06 0.36 -0.75 4.49 4.16 1mjpB1 SER 81 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 1mjpB1 SER 81 HB3 0.04 0.00 -0.10 -0.04 3.93 3.83 1mjpB1 ASP 82 H 0.04 0.04 0.12 -0.55 8.40 8.05 1mjpB1 ASP 82 HA 0.09 0.17 0.51 -0.75 4.63 4.64 1mjpB1 ASP 82 HB2 0.04 -0.02 0.14 -0.04 2.71 2.82 1mjpB1 ASP 82 HB3 0.07 -0.04 0.18 -0.04 2.70 2.87 1mjpB1 GLU 83 H 0.14 0.37 0.20 -0.55 8.60 8.76 1mjpB1 GLU 83 HA 0.39 0.09 0.43 -0.75 4.29 4.44 1mjpB1 GLU 83 HB2 0.05 0.09 -0.10 -0.04 2.09 2.09 1mjpB1 GLU 83 HB3 0.06 -0.13 0.14 -0.04 1.99 2.01 1mjpB1 GLU 83 HG2 0.13 -0.02 -0.12 -0.04 2.34 2.29 1mjpB1 GLU 83 HG3 0.14 0.17 -1.13 -0.04 2.34 1.48 1mjpB1 ILE 84 H -0.12 0.13 0.07 -0.55 8.25 7.78 1mjpB1 ILE 84 HA -0.21 0.10 0.42 -0.75 4.18 3.73 1mjpB1 ILE 84 HB -0.19 -0.03 0.06 -0.04 1.89 1.68 1mjpB1 ILE 84 HG12 -1.27 0.01 -0.06 -0.04 1.49 0.13 1mjpB1 ILE 84 HG13 -0.72 -0.07 0.01 -0.04 1.21 0.40 1mjpB1 ILE 84 HG23 -0.25 0.07 -0.21 -0.04 0.93 0.50 1mjpB1 ILE 84 HD13 -0.25 0.03 -0.03 -0.04 0.88 0.59 1mjpB1 PRO 85 HA 0.02 0.10 0.36 -0.51 4.44 4.40 1mjpB1 PRO 85 HB2 -0.02 -0.14 -0.08 -0.04 2.28 2.00 1mjpB1 PRO 85 HB3 0.01 -0.11 0.13 -0.04 2.02 2.01 1mjpB1 PRO 85 HG2 0.05 0.16 -0.10 -0.04 2.03 2.09 1mjpB1 PRO 85 HG3 0.10 0.09 0.08 -0.04 2.03 2.25 1mjpB1 PRO 85 HD2 -0.07 0.08 0.11 -0.04 3.68 3.76 1mjpB1 PRO 85 HD3 0.07 0.23 0.21 -0.04 3.65 4.12 1mjpB1 GLU 86 H -0.00 0.07 0.17 -0.55 8.60 8.29 1mjpB1 GLU 86 HA -0.01 0.17 0.41 -0.75 4.29 4.11 1mjpB1 GLU 86 HB2 -0.00 -0.02 0.20 -0.04 2.09 2.22 1mjpB1 GLU 86 HB3 -0.01 -0.06 0.14 -0.04 1.99 2.02 1mjpB1 GLU 86 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.28 1mjpB1 GLU 86 HG3 -0.00 0.06 0.05 -0.04 2.34 2.41 1mjpB1 ALA 87 H -0.02 0.09 -0.01 -0.55 8.40 7.92 1mjpB1 ALA 87 HA 0.00 0.06 0.40 -0.75 4.34 4.04 1mjpB1 ALA 87 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1mjpB1 ALA 88 H -0.03 0.06 -0.39 -0.55 8.40 7.50 1mjpB1 ALA 88 HA 0.18 0.06 0.30 -0.75 4.34 4.12 1mjpB1 ALA 88 HB3 -0.00 0.07 -0.05 -0.04 1.41 1.39 1mjpB1 LYS 89 H 0.00 0.39 -0.47 -0.55 8.42 7.79 1mjpB1 LYS 89 HA -0.02 0.04 0.39 -0.75 4.32 3.97 1mjpB1 LYS 89 HB2 -0.01 0.42 0.24 -0.04 1.87 2.49 1mjpB1 LYS 89 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.67 1mjpB1 LYS 89 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.34 1mjpB1 LYS 89 HG3 -0.05 -0.03 0.00 -0.04 1.46 1.35 1mjpB1 LYS 89 HD2 -0.02 0.17 0.00 -0.04 1.69 1.80 1mjpB1 LYS 89 HD3 -0.01 -0.11 0.01 -0.04 1.68 1.53 1mjpB1 LYS 89 HE2 -0.02 -0.12 -0.04 -0.04 2.99 2.76 1mjpB1 LYS 89 HE3 -0.05 0.08 -0.04 -0.04 2.99 2.94 1mjpB1 GLU 90 H 0.02 0.26 -0.10 -0.55 8.60 8.23 1mjpB1 GLU 90 HA 0.01 0.01 0.37 -0.75 4.29 3.92 1mjpB1 GLU 90 HB2 0.02 -0.05 0.20 -0.04 2.09 2.21 1mjpB1 GLU 90 HB3 0.04 -0.07 0.30 -0.04 1.99 2.22 1mjpB1 GLU 90 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1mjpB1 GLU 90 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1mjpB1 ILE 91 H 0.09 0.31 0.06 -0.55 8.25 8.16 1mjpB1 ILE 91 HA 0.03 -0.01 0.33 -0.75 4.18 3.78 1mjpB1 ILE 91 HB 0.37 0.06 -0.02 -0.04 1.89 2.26 1mjpB1 ILE 91 HG12 0.11 0.03 0.03 -0.04 1.49 1.63 1mjpB1 ILE 91 HG13 0.07 -0.09 0.07 -0.04 1.21 1.22 1mjpB1 ILE 91 HG23 0.13 0.00 -0.02 -0.04 0.93 1.00 1mjpB1 ILE 91 HD13 0.10 0.06 -0.03 -0.04 0.88 0.97 1mjpB1 MET 92 H 0.06 0.29 -0.73 -0.55 8.47 7.55 1mjpB1 MET 92 HA -0.27 0.01 0.48 -0.75 4.52 3.98 1mjpB1 MET 92 HB2 -0.03 0.15 0.31 -0.04 2.15 2.54 1mjpB1 MET 92 HB3 -0.18 0.05 -0.02 -0.04 2.03 1.83 1mjpB1 MET 92 HG2 -0.48 -0.04 -0.06 -0.04 2.63 2.01 1mjpB1 MET 92 HG3 -0.03 -0.00 0.05 -0.04 2.56 2.53 1mjpB1 MET 92 HE3 -0.55 -0.00 -0.15 -0.04 2.10 1.36 1mjpB1 ARG 93 H -0.05 0.99 0.19 -0.55 8.46 9.04 1mjpB1 ARG 93 HA -0.07 -0.05 0.36 -0.75 4.34 3.82 1mjpB1 ARG 93 HB2 -0.02 0.15 0.31 -0.04 1.90 2.29 1mjpB1 ARG 93 HB3 -0.03 -0.15 0.04 -0.04 1.80 1.62 1mjpB1 ARG 93 HG2 -0.03 -0.12 0.09 -0.04 1.67 1.57 1mjpB1 ARG 93 HG3 -0.04 0.17 0.23 -0.04 1.67 1.98 1mjpB1 ARG 93 HD2 -0.01 -0.04 -0.15 -0.04 3.22 2.98 1mjpB1 ARG 93 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.10 1mjpB1 GLU 94 H -0.03 0.65 -0.04 -0.55 8.60 8.64 1mjpB1 GLU 94 HA -0.03 -0.02 0.41 -0.75 4.29 3.89 1mjpB1 GLU 94 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 1mjpB1 GLU 94 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 1mjpB1 GLU 94 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1mjpB1 GLU 94 HG3 -0.01 0.02 -0.06 -0.04 2.34 2.25 1mjpB1 MET 95 H -0.10 0.44 -0.51 -0.55 8.47 7.75 1mjpB1 MET 95 HA -0.09 0.04 0.65 -0.75 4.52 4.37 1mjpB1 MET 95 HB2 -0.20 0.21 0.20 -0.04 2.15 2.31 1mjpB1 MET 95 HB3 -0.19 -0.05 0.23 -0.04 2.03 1.97 1mjpB1 MET 95 HG2 -0.09 -0.06 -0.02 -0.04 2.63 2.42 1mjpB1 MET 95 HG3 -0.10 0.01 -0.03 -0.04 2.56 2.40 1mjpB1 MET 95 HE3 -0.08 -0.03 0.01 -0.04 2.10 1.96 1mjpB1 GLY 96 H -0.07 0.32 -0.78 -0.55 8.43 7.35 1mjpB1 GLY 96 HA2 -0.07 0.01 0.26 -0.51 4.01 3.71 1mjpB1 GLY 96 HA3 -0.07 -0.08 0.30 -0.51 4.01 3.65 1mjpB1 ILE 97 H -0.15 0.44 -0.30 -0.55 8.25 7.69 1mjpB1 ILE 97 HA -0.20 0.08 0.82 -0.75 4.18 4.13 1mjpB1 ILE 97 HB -0.36 0.08 -0.04 -0.04 1.89 1.53 1mjpB1 ILE 97 HG12 -0.63 -0.13 -0.05 -0.04 1.49 0.64 1mjpB1 ILE 97 HG13 -0.30 0.15 -0.25 -0.04 1.21 0.78 1mjpB1 ILE 97 HG23 -0.79 -0.04 -0.28 -0.04 0.93 -0.22 1mjpB1 ILE 97 HD13 -0.39 -0.03 0.03 -0.04 0.88 0.45 1mjpB1 ASN 98 H -0.04 0.16 -0.01 -0.55 8.53 8.09 1mjpB1 ASN 98 HA -0.02 0.13 0.39 -0.75 4.76 4.50 1mjpB1 ASN 98 HB2 0.02 0.07 0.05 -0.04 2.88 2.98 1mjpB1 ASN 98 HB3 0.07 -0.04 0.09 -0.04 2.79 2.86 1mjpB1 ASN 98 HD21 0.03 0.01 -0.10 -0.04 7.03 6.93 1mjpB1 ASN 98 HD22 0.03 0.04 -0.05 -0.04 7.74 7.72 1mjpB1 PRO 99 HA -0.02 0.14 0.42 -0.51 4.44 4.47 1mjpB1 PRO 99 HB2 -0.00 -0.04 0.11 -0.04 2.28 2.31 1mjpB1 PRO 99 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1mjpB1 PRO 99 HG2 -0.02 -0.00 0.13 -0.04 2.03 2.09 1mjpB1 PRO 99 HG3 -0.04 0.17 0.19 -0.04 2.03 2.30 1mjpB1 PRO 99 HD2 -0.01 -0.01 0.21 -0.04 3.68 3.83 1mjpB1 PRO 99 HD3 -0.04 0.29 0.29 -0.04 3.65 4.15 1mjpB1 GLU 100 H 0.03 0.13 -0.08 -0.55 8.60 8.14 1mjpB1 GLU 100 HA 0.08 0.19 0.45 -0.75 4.29 4.25 1mjpB1 GLU 100 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 1mjpB1 GLU 100 HB3 0.05 0.03 0.11 -0.04 1.99 2.15 1mjpB1 GLU 100 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.22 1mjpB1 GLU 100 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1mjpB1 THR 101 H 0.13 0.25 -0.95 -0.55 8.28 7.17 1mjpB1 THR 101 HA 0.11 0.13 0.72 -0.75 4.39 4.59 1mjpB1 THR 101 HB 0.10 -0.16 0.01 -0.04 4.32 4.23 1mjpB1 THR 101 HG23 0.26 0.03 -0.20 -0.04 1.22 1.28 1mjpB1 TRP 102 H 0.33 0.29 -0.11 -0.55 7.97 7.93 1mjpB1 TRP 102 HA 0.04 -0.04 0.49 -0.75 4.62 4.36 1mjpB1 TRP 102 HB2 -0.04 0.11 0.15 -0.04 3.23 3.41 1mjpB1 TRP 102 HB3 -0.09 -0.02 0.16 -0.04 3.23 3.25 1mjpB1 TRP 102 HD1 0.01 -0.08 -0.07 -0.04 7.22 7.04 1mjpB1 TRP 102 HE1 0.19 -0.17 0.20 -0.04 10.20 10.39 1mjpB1 TRP 102 HE3 0.02 -0.03 -0.07 -0.04 7.59 7.46 1mjpB1 TRP 102 HZ2 0.03 -0.06 0.07 -0.04 7.44 7.43 1mjpB1 TRP 102 HZ3 0.00 -0.03 0.01 -0.04 7.13 7.08 1mjpB1 TRP 102 HH2 -0.00 -0.03 0.03 -0.04 7.19 7.14 1mjpB1 GLU 103 H -0.23 0.14 0.29 -0.55 8.60 8.26 1mjpB1 GLU 103 HA 0.04 0.04 0.45 -0.75 4.29 4.06 1mjpB1 GLU 103 HB2 -0.12 -0.02 0.06 -0.04 2.09 1.97 1mjpB1 GLU 103 HB3 -0.08 0.04 0.13 -0.04 1.99 2.04 1mjpB1 GLU 103 HG2 -0.43 -0.01 0.01 -0.04 2.34 1.86 1mjpB1 GLU 103 HG3 -0.19 -0.03 0.05 -0.04 2.34 2.13 1mjpB1 TYR 104 H 0.03 0.35 0.08 -0.55 8.29 8.21 1mjpB1 TYR 104 HA -0.15 0.12 0.34 -0.75 4.56 4.12 1mjpB1 TYR 104 HB2 0.15 -0.09 0.04 -0.04 3.06 3.12 1mjpB1 TYR 104 HB3 -0.10 0.23 -0.49 -0.04 2.98 2.59 1mjpB1 TYR 104 HD2 0.29 0.02 -0.05 -0.04 7.15 7.37 1mjpB1 TYR 104 HE2 0.21 0.00 -0.08 -0.04 6.85 6.94