============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 0.244 1.344 10.522 -99.200 -91.000 TYR 5 0.840 3.827 -0.409 7.788 -99.200 -91.000 HIS 13 0.900 6.463 2.333 0.873 -99.200 -91.000 TRP 21 1.040 8.790 2.756 4.087 -99.200 -91.000 TRP6 21 1.020 6.683 1.737 4.358 -99.200 -91.000 PHE 29 1.000 13.799 -0.304 11.935 -99.200 -91.000 PHE 34 1.000 21.420 7.407 8.472 -99.200 -91.000 HIS 38 0.900 25.372 4.015 4.777 -99.200 -91.000 PHE 56 1.000 21.951 -6.138 0.919 -99.200 -91.000 TRP 57 1.040 23.147 -3.191 8.466 -99.200 -91.000 TRP6 57 1.020 22.151 -2.469 10.456 -99.200 -91.000 TYR 60 0.840 29.817 -3.862 4.254 -99.200 -91.000 HIS 63 0.900 26.192 -1.286 8.995 -99.200 -91.000 HIS 67 0.900 26.901 4.820 16.454 -99.200 -91.000 TYR 75 0.840 15.846 7.817 10.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mj4A1 SER 3 HA -0.02 -0.06 0.17 -0.75 4.49 3.83 1mj4A1 SER 3 HB2 -0.02 -0.04 -0.00 -0.04 3.95 3.85 1mj4A1 SER 3 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.89 1mj4A1 THR 4 H -0.04 0.20 0.10 -0.55 8.28 8.00 1mj4A1 THR 4 HA -0.01 0.17 0.84 -0.75 4.39 4.63 1mj4A1 THR 4 HB -0.04 -0.05 -0.05 -0.04 4.32 4.13 1mj4A1 THR 4 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 1mj4A1 HIS 5 H 0.06 0.21 0.16 -0.55 8.41 8.30 1mj4A1 HIS 5 HA -0.15 0.07 0.79 -0.75 4.63 4.58 1mj4A1 HIS 5 HB2 -0.08 -0.00 0.18 -0.04 3.26 3.32 1mj4A1 HIS 5 HB3 -0.09 0.13 0.27 -0.04 3.20 3.47 1mj4A1 HIS 5 HD2 -0.07 -0.03 0.01 -0.04 6.97 6.84 1mj4A1 HIS 5 HE1 -0.13 -0.01 -0.01 -0.04 7.75 7.55 1mj4A1 ILE 6 H -0.43 0.18 0.24 -0.55 8.25 7.69 1mj4A1 ILE 6 HA -0.08 0.35 0.94 -0.75 4.18 4.63 1mj4A1 ILE 6 HB -0.16 -0.04 0.12 -0.04 1.89 1.77 1mj4A1 ILE 6 HG12 -0.10 0.09 -0.21 -0.04 1.49 1.23 1mj4A1 ILE 6 HG13 -0.07 -0.04 -0.05 -0.04 1.21 1.02 1mj4A1 ILE 6 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.66 1mj4A1 ILE 6 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.63 1mj4A1 TYR 7 H 0.12 0.72 0.39 -0.55 8.29 8.97 1mj4A1 TYR 7 HA 0.08 0.11 0.84 -0.75 4.56 4.84 1mj4A1 TYR 7 HB2 0.07 -0.03 -0.13 -0.04 3.06 2.94 1mj4A1 TYR 7 HB3 0.21 0.09 -0.05 -0.04 2.98 3.18 1mj4A1 TYR 7 HD2 0.14 0.01 -0.13 -0.04 7.15 7.12 1mj4A1 TYR 7 HE2 0.06 0.06 -0.24 -0.04 6.85 6.68 1mj4A1 THR 8 H 0.18 0.16 0.16 -0.55 8.28 8.23 1mj4A1 THR 8 HA 0.08 0.15 0.98 -0.75 4.39 4.85 1mj4A1 THR 8 HB 0.06 -0.12 0.19 -0.04 4.32 4.40 1mj4A1 THR 8 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 1mj4A1 LYS 9 H 0.07 0.12 0.16 -0.55 8.42 8.21 1mj4A1 LYS 9 HA 0.09 0.09 0.38 -0.75 4.32 4.12 1mj4A1 LYS 9 HB2 0.04 -0.07 0.16 -0.04 1.87 1.96 1mj4A1 LYS 9 HB3 0.04 0.08 -0.03 -0.04 1.79 1.84 1mj4A1 LYS 9 HG2 0.04 0.05 0.03 -0.04 1.46 1.55 1mj4A1 LYS 9 HG3 0.05 -0.02 0.04 -0.04 1.46 1.49 1mj4A1 LYS 9 HD2 0.03 -0.02 0.04 -0.04 1.69 1.69 1mj4A1 LYS 9 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1mj4A1 LYS 9 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1mj4A1 LYS 9 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1mj4A1 GLU 10 H 0.06 -0.06 -0.18 -0.55 8.60 7.88 1mj4A1 GLU 10 HA 0.03 0.03 0.43 -0.75 4.29 4.02 1mj4A1 GLU 10 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 1mj4A1 GLU 10 HB3 0.02 0.01 0.02 -0.04 1.99 2.01 1mj4A1 GLU 10 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 1mj4A1 GLU 10 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 1mj4A1 VAL 12 H 0.17 0.46 -0.17 -0.55 8.24 8.16 1mj4A1 VAL 12 HA 0.25 -0.04 0.40 -0.75 4.13 3.99 1mj4A1 VAL 12 HB 0.13 0.10 0.02 -0.04 2.12 2.34 1mj4A1 VAL 12 HG13 0.19 -0.00 -0.38 -0.04 0.97 0.74 1mj4A1 VAL 12 HG23 0.25 0.01 -0.17 -0.04 0.95 0.99 1mj4A1 SER 13 H 0.05 0.42 -0.29 -0.55 8.46 8.08 1mj4A1 SER 13 HA 0.01 0.27 0.48 -0.75 4.49 4.50 1mj4A1 SER 13 HB2 0.00 -0.09 0.12 -0.04 3.95 3.94 1mj4A1 SER 13 HB3 0.02 0.06 0.16 -0.04 3.93 4.13 1mj4A1 SER 14 H -0.08 0.38 -0.55 -0.55 8.46 7.67 1mj4A1 SER 14 HA -0.16 0.01 0.48 -0.75 4.49 4.07 1mj4A1 SER 14 HB2 -0.24 -0.13 0.13 -0.04 3.95 3.67 1mj4A1 SER 14 HB3 -0.14 0.02 0.09 -0.04 3.93 3.87 1mj4A1 HIS 15 H -0.17 0.65 -0.32 -0.55 8.41 8.02 1mj4A1 HIS 15 HA -0.39 0.02 0.64 -0.75 4.63 4.14 1mj4A1 HIS 15 HB2 -0.78 0.14 0.24 -0.04 3.26 2.82 1mj4A1 HIS 15 HB3 -1.08 -0.10 -0.02 -0.04 3.20 1.95 1mj4A1 HIS 15 HD2 -0.87 0.47 0.10 -0.04 6.97 6.62 1mj4A1 HIS 15 HE1 -0.31 -0.03 0.03 -0.04 7.75 7.39 1mj4A1 THR 16 H -0.17 0.19 0.21 -0.55 8.28 7.96 1mj4A1 THR 16 HA -0.05 0.15 0.91 -0.75 4.39 4.65 1mj4A1 THR 16 HB -0.05 -0.02 0.08 -0.04 4.32 4.28 1mj4A1 THR 16 HG23 -0.06 0.03 -0.38 -0.04 1.22 0.78 1mj4A1 SER 17 H -0.09 0.30 0.03 -0.55 8.46 8.16 1mj4A1 SER 17 HA -0.03 0.23 0.75 -0.75 4.49 4.68 1mj4A1 SER 17 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1mj4A1 SER 17 HB3 -0.05 0.12 -0.16 -0.04 3.93 3.79 1mj4A1 PRO 18 HA 0.03 0.03 0.42 -0.51 4.44 4.41 1mj4A1 PRO 18 HB2 0.00 0.02 0.05 -0.04 2.28 2.32 1mj4A1 PRO 18 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 1mj4A1 PRO 18 HG2 -0.00 0.07 0.08 -0.04 2.03 2.13 1mj4A1 PRO 18 HG3 0.00 0.07 0.07 -0.04 2.03 2.12 1mj4A1 PRO 18 HD2 -0.02 0.12 0.20 -0.04 3.68 3.95 1mj4A1 PRO 18 HD3 -0.01 0.21 0.16 -0.04 3.65 3.97 1mj4A1 GLU 19 H -0.02 0.10 -0.16 -0.55 8.60 7.98 1mj4A1 GLU 19 HA 0.00 0.08 0.33 -0.75 4.29 3.95 1mj4A1 GLU 19 HB2 -0.02 0.03 0.06 -0.04 2.09 2.13 1mj4A1 GLU 19 HB3 -0.02 -0.04 0.09 -0.04 1.99 1.98 1mj4A1 GLU 19 HG2 -0.06 -0.13 -0.00 -0.04 2.34 2.10 1mj4A1 GLU 19 HG3 -0.05 0.09 -0.21 -0.04 2.34 2.12 1mj4A1 THR 20 H -0.06 0.01 -0.26 -0.55 8.28 7.42 1mj4A1 THR 20 HA -0.07 0.11 0.58 -0.75 4.39 4.26 1mj4A1 THR 20 HB -0.21 -0.10 0.09 -0.04 4.32 4.06 1mj4A1 THR 20 HG23 -0.18 0.16 0.14 -0.04 1.22 1.29 1mj4A1 GLY 21 H 0.03 0.09 -0.38 -0.55 8.43 7.63 1mj4A1 GLY 21 HA2 0.14 -0.13 0.34 -0.51 4.01 3.85 1mj4A1 GLY 21 HA3 0.25 0.14 0.60 -0.51 4.01 4.49 1mj4A1 ILE 22 H 0.18 0.01 0.01 -0.55 8.25 7.90 1mj4A1 ILE 22 HA 0.04 0.30 0.47 -0.75 4.18 4.24 1mj4A1 ILE 22 HB 0.07 -0.16 -0.02 -0.04 1.89 1.74 1mj4A1 ILE 22 HG12 -0.00 0.14 -0.50 -0.04 1.49 1.10 1mj4A1 ILE 22 HG13 0.03 -0.10 -0.60 -0.04 1.21 0.51 1mj4A1 ILE 22 HG23 0.02 0.03 -0.21 -0.04 0.93 0.73 1mj4A1 ILE 22 HD13 0.00 0.00 -0.11 -0.04 0.88 0.74 1mj4A1 TRP 23 H 0.17 0.79 0.31 -0.55 7.97 8.68 1mj4A1 TRP 23 HA -0.04 0.20 1.19 -0.75 4.62 5.21 1mj4A1 TRP 23 HB2 -0.05 0.13 0.11 -0.04 3.23 3.38 1mj4A1 TRP 23 HB3 -0.13 -0.00 0.04 -0.04 3.23 3.10 1mj4A1 TRP 23 HD1 -0.06 -0.16 -0.77 -0.04 7.22 6.19 1mj4A1 TRP 23 HE1 -0.18 -0.01 -0.08 -0.04 10.20 9.89 1mj4A1 TRP 23 HE3 -0.35 -0.03 -0.11 -0.04 7.59 7.06 1mj4A1 TRP 23 HZ2 -0.39 -0.00 -0.04 -0.04 7.44 6.97 1mj4A1 TRP 23 HZ3 -0.56 -0.05 -0.20 -0.04 7.13 6.28 1mj4A1 TRP 23 HH2 -0.24 -0.03 -0.09 -0.04 7.19 6.79 1mj4A1 VAL 24 H 0.14 0.51 0.38 -0.55 8.24 8.73 1mj4A1 VAL 24 HA 0.05 0.24 0.68 -0.75 4.13 4.36 1mj4A1 VAL 24 HB -0.10 0.06 0.15 -0.04 2.12 2.18 1mj4A1 VAL 24 HG13 -0.07 0.02 -0.28 -0.04 0.97 0.60 1mj4A1 VAL 24 HG23 -0.07 -0.04 -0.16 -0.04 0.95 0.64 1mj4A1 THR 25 H 0.00 0.55 0.21 -0.55 8.28 8.50 1mj4A1 THR 25 HA 0.15 0.32 1.03 -0.75 4.39 5.13 1mj4A1 THR 25 HB 0.03 0.14 -0.05 -0.04 4.32 4.40 1mj4A1 THR 25 HG23 0.04 -0.01 -0.32 -0.04 1.22 0.90 1mj4A1 LEU 26 H 0.20 0.68 0.13 -0.55 8.37 8.83 1mj4A1 LEU 26 HA -0.06 -0.05 0.67 -0.75 4.35 4.16 1mj4A1 LEU 26 HB2 -0.31 0.06 -0.07 -0.04 1.64 1.28 1mj4A1 LEU 26 HB3 0.08 0.03 0.03 -0.04 1.64 1.75 1mj4A1 LEU 26 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 1mj4A1 LEU 26 HD13 -0.17 -0.02 0.06 -0.04 0.93 0.75 1mj4A1 LEU 26 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.78 1mj4A1 GLY 27 H 0.02 0.08 0.13 -0.55 8.43 8.11 1mj4A1 GLY 27 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 1mj4A1 GLY 27 HA3 0.04 0.05 0.65 -0.51 4.01 4.24 1mj4A1 SER 28 H 0.02 0.14 0.21 -0.55 8.46 8.28 1mj4A1 SER 28 HA 0.01 0.15 0.75 -0.75 4.49 4.64 1mj4A1 SER 28 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1mj4A1 SER 28 HB3 0.00 0.08 0.21 -0.04 3.93 4.18 1mj4A1 GLU 29 H 0.02 0.46 -0.09 -0.55 8.60 8.44 1mj4A1 GLU 29 HA -0.17 0.21 0.95 -0.75 4.29 4.53 1mj4A1 GLU 29 HB2 0.07 0.05 0.15 -0.04 2.09 2.32 1mj4A1 GLU 29 HB3 -0.54 0.07 0.09 -0.04 1.99 1.57 1mj4A1 GLU 29 HG2 -0.08 0.07 0.01 -0.04 2.34 2.30 1mj4A1 GLU 29 HG3 0.01 -0.15 0.03 -0.04 2.34 2.19 1mj4A1 VAL 30 H -0.44 0.71 0.34 -0.55 8.24 8.31 1mj4A1 VAL 30 HA -0.22 0.26 0.85 -0.75 4.13 4.26 1mj4A1 VAL 30 HB -0.35 -0.09 -0.19 -0.04 2.12 1.45 1mj4A1 VAL 30 HG13 -0.57 0.01 -0.24 -0.04 0.97 0.13 1mj4A1 VAL 30 HG23 -0.02 -0.00 -0.40 -0.04 0.95 0.48 1mj4A1 PHE 31 H -0.08 0.69 0.33 -0.55 8.34 8.72 1mj4A1 PHE 31 HA -0.20 0.21 0.88 -0.75 4.62 4.76 1mj4A1 PHE 31 HB2 -0.11 -0.07 -0.03 -0.04 3.15 2.90 1mj4A1 PHE 31 HB3 -0.04 0.06 -0.22 -0.04 3.06 2.82 1mj4A1 PHE 31 HD2 -0.07 0.10 -0.32 -0.04 7.28 6.96 1mj4A1 PHE 31 HE2 -0.06 -0.03 -0.15 -0.04 7.38 7.10 1mj4A1 PHE 31 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.12 1mj4A1 ASP 32 H -0.16 0.65 0.22 -0.55 8.40 8.56 1mj4A1 ASP 32 HA -0.09 0.18 0.88 -0.75 4.63 4.84 1mj4A1 ASP 32 HB2 -0.75 0.03 0.04 -0.04 2.71 1.99 1mj4A1 ASP 32 HB3 -0.16 0.09 0.22 -0.04 2.70 2.81 1mj4A1 VAL 33 H 0.10 0.63 0.23 -0.55 8.24 8.65 1mj4A1 VAL 33 HA -0.27 0.18 0.61 -0.75 4.13 3.89 1mj4A1 VAL 33 HB -0.13 -0.08 0.08 -0.04 2.12 1.94 1mj4A1 VAL 33 HG13 -0.13 0.02 -0.20 -0.04 0.97 0.62 1mj4A1 VAL 33 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1mj4A1 THR 34 H 0.12 0.20 -0.22 -0.55 8.28 7.84 1mj4A1 THR 34 HA 0.06 0.03 0.30 -0.75 4.39 4.01 1mj4A1 THR 34 HB 0.12 0.04 0.07 -0.04 4.32 4.51 1mj4A1 THR 34 HG23 0.07 0.03 -0.05 -0.04 1.22 1.22 1mj4A1 GLU 35 H 0.13 0.18 -0.19 -0.55 8.60 8.17 1mj4A1 GLU 35 HA 0.07 0.10 0.48 -0.75 4.29 4.19 1mj4A1 GLU 35 HB2 0.27 0.06 0.03 -0.04 2.09 2.40 1mj4A1 GLU 35 HB3 0.15 0.01 0.10 -0.04 1.99 2.21 1mj4A1 GLU 35 HG2 0.12 -0.04 0.01 -0.04 2.34 2.39 1mj4A1 GLU 35 HG3 0.11 0.04 0.01 -0.04 2.34 2.47 1mj4A1 PHE 36 H -0.00 0.40 -0.31 -0.55 8.34 7.87 1mj4A1 PHE 36 HA -0.00 0.12 0.68 -0.75 4.62 4.67 1mj4A1 PHE 36 HB2 -0.66 -0.00 -0.02 -0.04 3.15 2.43 1mj4A1 PHE 36 HB3 -0.41 0.12 0.01 -0.04 3.06 2.74 1mj4A1 PHE 36 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.13 1mj4A1 PHE 36 HE2 0.15 0.00 -0.10 -0.04 7.38 7.40 1mj4A1 PHE 36 HZ 0.13 0.01 -0.09 -0.04 7.32 7.32 1mj4A1 VAL 37 H -0.03 0.40 -0.12 -0.55 8.24 7.93 1mj4A1 ASP 38 H -0.10 0.18 -0.25 -0.55 8.40 7.68 1mj4A1 ASP 38 HA -0.07 0.01 0.32 -0.75 4.63 4.14 1mj4A1 ASP 38 HB2 -0.06 0.05 0.00 -0.04 2.71 2.66 1mj4A1 ASP 38 HB3 -0.05 0.00 0.04 -0.04 2.70 2.65 1mj4A1 LEU 39 H -0.35 0.45 -0.38 -0.55 8.37 7.54 1mj4A1 LEU 39 HA -0.15 0.07 0.62 -0.75 4.35 4.14 1mj4A1 LEU 39 HB2 -0.53 0.17 0.06 -0.04 1.64 1.30 1mj4A1 LEU 39 HB3 -0.15 -0.07 0.10 -0.04 1.64 1.48 1mj4A1 LEU 39 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 1mj4A1 LEU 39 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1mj4A1 LEU 39 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1mj4A1 HIS 40 H -0.28 0.44 -0.35 -0.55 8.41 7.68 1mj4A1 HIS 40 HA -0.18 0.03 0.31 -0.75 4.63 4.04 1mj4A1 HIS 40 HB2 -0.16 -0.02 0.03 -0.04 3.26 3.08 1mj4A1 HIS 40 HB3 -0.10 -0.03 -0.21 -0.04 3.20 2.81 1mj4A1 HIS 40 HD2 0.37 -0.04 -0.02 -0.04 6.97 7.24 1mj4A1 HIS 40 HE1 0.00 -0.08 -0.08 -0.04 7.75 7.55 1mj4A1 PRO 41 HA -0.15 -0.00 0.47 -0.51 4.44 4.25 1mj4A1 PRO 41 HB2 -0.26 -0.01 0.10 -0.04 2.28 2.08 1mj4A1 PRO 41 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.95 1mj4A1 PRO 41 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.01 1mj4A1 PRO 41 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 1mj4A1 PRO 41 HD2 -0.22 0.04 0.18 -0.04 3.68 3.63 1mj4A1 PRO 41 HD3 0.04 0.25 0.24 -0.04 3.65 4.15 1mj4A1 GLY 42 H -0.09 0.11 0.18 -0.55 8.43 8.08 1mj4A1 GLY 42 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 1mj4A1 GLY 42 HA3 -0.05 0.07 0.49 -0.51 4.01 4.00 1mj4A1 GLY 43 H -0.05 0.64 -0.29 -0.55 8.43 8.18 1mj4A1 GLY 43 HA2 -0.01 0.12 0.33 -0.51 4.01 3.94 1mj4A1 GLY 43 HA3 0.00 0.11 0.89 -0.51 4.01 4.51 1mj4A1 PRO 44 HA -0.00 0.14 0.50 -0.51 4.44 4.57 1mj4A1 PRO 44 HB2 -0.04 -0.01 -0.11 -0.04 2.28 2.08 1mj4A1 PRO 44 HB3 -0.05 0.12 -0.24 -0.04 2.02 1.81 1mj4A1 PRO 44 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 1mj4A1 PRO 44 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1mj4A1 PRO 44 HD2 -0.01 0.09 0.25 -0.04 3.68 3.96 1mj4A1 PRO 44 HD3 -0.03 0.29 0.19 -0.04 3.65 4.06 1mj4A1 SER 45 H 0.00 0.17 -0.17 -0.55 8.46 7.91 1mj4A1 SER 45 HA -0.03 0.08 0.29 -0.75 4.49 4.07 1mj4A1 LYS 46 H 0.02 0.21 -0.30 -0.55 8.42 7.80 1mj4A1 LYS 46 HA -0.03 0.07 0.50 -0.75 4.32 4.11 1mj4A1 LYS 46 HB2 0.09 0.13 0.01 -0.04 1.87 2.05 1mj4A1 LYS 46 HB3 -0.00 0.02 -0.10 -0.04 1.79 1.66 1mj4A1 LYS 46 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.37 1mj4A1 LYS 46 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 1mj4A1 LYS 46 HD2 -0.08 0.01 -0.05 -0.04 1.69 1.54 1mj4A1 LYS 46 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 1mj4A1 LYS 46 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1mj4A1 LYS 46 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1mj4A1 LEU 47 H -0.15 0.23 -0.21 -0.55 8.37 7.69 1mj4A1 LEU 47 HA -0.28 0.02 0.40 -0.75 4.35 3.72 1mj4A1 LEU 47 HB2 -0.91 0.01 0.06 -0.04 1.64 0.77 1mj4A1 LEU 47 HB3 -0.23 0.14 0.11 -0.04 1.64 1.62 1mj4A1 LEU 47 HG -0.20 -0.03 -0.03 -0.04 1.64 1.34 1mj4A1 LEU 47 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 1mj4A1 LEU 47 HD23 -0.10 -0.01 -0.35 -0.04 0.89 0.39 1mj4A1 MET 48 H -0.12 0.40 -0.33 -0.55 8.47 7.88 1mj4A1 MET 48 HA -0.12 -0.01 0.26 -0.75 4.52 3.90 1mj4A1 MET 48 HB2 -0.07 0.12 0.10 -0.04 2.15 2.25 1mj4A1 MET 48 HB3 -0.07 0.00 0.07 -0.04 2.03 1.99 1mj4A1 MET 48 HG2 -0.07 0.20 -0.01 -0.04 2.63 2.72 1mj4A1 MET 48 HG3 -0.05 -0.07 -0.04 -0.04 2.56 2.36 1mj4A1 MET 48 HE3 -0.04 -0.00 0.01 -0.04 2.10 2.03 1mj4A1 LEU 49 H -0.18 0.39 -0.44 -0.55 8.37 7.59 1mj4A1 LEU 49 HA -0.13 0.01 0.50 -0.75 4.35 3.97 1mj4A1 LEU 49 HB2 -0.41 0.15 0.09 -0.04 1.64 1.43 1mj4A1 LEU 49 HB3 -0.24 -0.06 0.03 -0.04 1.64 1.32 1mj4A1 LEU 49 HG -0.06 0.11 0.13 -0.04 1.64 1.77 1mj4A1 LEU 49 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1mj4A1 LEU 49 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1mj4A1 ALA 50 H -0.43 0.49 -0.29 -0.55 8.40 7.62 1mj4A1 ALA 50 HA -0.41 0.13 0.62 -0.75 4.34 3.93 1mj4A1 ALA 50 HB3 -0.45 -0.01 -0.00 -0.04 1.41 0.91 1mj4A1 ALA 51 H -0.15 0.37 -0.27 -0.55 8.40 7.81 1mj4A1 ALA 51 HA -0.04 -0.02 0.35 -0.75 4.34 3.87 1mj4A1 ALA 51 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.43 1mj4A1 GLY 52 H 0.03 0.68 0.43 -0.55 8.43 9.03 1mj4A1 GLY 52 HA2 0.04 0.15 0.30 -0.51 4.01 3.99 1mj4A1 GLY 52 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 1mj4A1 GLY 53 H 0.01 0.41 0.00 -0.55 8.43 8.31 1mj4A1 GLY 53 HA2 0.04 0.06 0.74 -0.51 4.01 4.35 1mj4A1 GLY 53 HA3 0.05 0.06 0.16 -0.51 4.01 3.77 1mj4A1 PRO 54 HA -0.02 0.12 0.59 -0.51 4.44 4.61 1mj4A1 PRO 54 HB2 0.00 -0.15 0.02 -0.04 2.28 2.12 1mj4A1 PRO 54 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1mj4A1 PRO 54 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 1mj4A1 PRO 54 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1mj4A1 PRO 54 HD2 0.07 0.19 0.19 -0.04 3.68 4.08 1mj4A1 PRO 54 HD3 0.04 0.12 0.18 -0.04 3.65 3.95 1mj4A1 LEU 55 H -0.18 0.65 0.44 -0.55 8.37 8.73 1mj4A1 LEU 55 HA -0.18 0.17 0.69 -0.75 4.35 4.27 1mj4A1 LEU 55 HB2 -0.75 -0.03 0.18 -0.04 1.64 1.00 1mj4A1 LEU 55 HB3 -1.59 -0.09 0.06 -0.04 1.64 -0.02 1mj4A1 LEU 55 HG -0.43 0.13 0.07 -0.04 1.64 1.38 1mj4A1 LEU 55 HD13 -1.24 -0.02 -0.07 -0.04 0.93 -0.44 1mj4A1 LEU 55 HD23 -0.51 0.01 -0.02 -0.04 0.89 0.33 1mj4A1 GLU 56 H -0.07 0.08 -0.00 -0.55 8.60 8.06 1mj4A1 GLU 56 HA 0.07 0.01 0.26 -0.75 4.29 3.87 1mj4A1 GLU 56 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1mj4A1 GLU 56 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 1mj4A1 GLU 56 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1mj4A1 GLU 56 HG3 0.03 -0.00 0.08 -0.04 2.34 2.41 1mj4A1 PRO 57 HA -0.07 0.05 0.32 -0.51 4.44 4.23 1mj4A1 PRO 57 HB2 -0.56 0.10 -0.13 -0.04 2.28 1.66 1mj4A1 PRO 57 HB3 -0.20 0.01 0.06 -0.04 2.02 1.85 1mj4A1 PRO 57 HG2 -0.05 0.15 -0.01 -0.04 2.03 2.08 1mj4A1 PRO 57 HG3 -0.05 -0.01 0.01 -0.04 2.03 1.94 1mj4A1 PRO 57 HD2 0.07 0.37 -0.42 -0.04 3.68 3.66 1mj4A1 PRO 57 HD3 0.00 -0.04 -0.03 -0.04 3.65 3.54 1mj4A1 PHE 58 H 0.18 0.39 -0.34 -0.55 8.34 8.01 1mj4A1 PHE 58 HA 0.16 0.13 0.73 -0.75 4.62 4.88 1mj4A1 PHE 58 HB2 0.06 0.08 0.15 -0.04 3.15 3.40 1mj4A1 PHE 58 HB3 0.18 -0.03 -0.01 -0.04 3.06 3.16 1mj4A1 PHE 58 HD2 0.04 0.04 0.01 -0.04 7.28 7.32 1mj4A1 PHE 58 HE2 0.02 0.02 -0.05 -0.04 7.38 7.32 1mj4A1 PHE 58 HZ 0.01 0.05 -0.06 -0.04 7.32 7.28 1mj4A1 TRP 59 H 0.40 0.66 0.13 -0.55 7.97 8.61 1mj4A1 TRP 59 HA 0.13 0.05 0.34 -0.75 4.62 4.38 1mj4A1 TRP 59 HB2 0.01 0.02 -0.03 -0.04 3.23 3.19 1mj4A1 TRP 59 HB3 0.03 -0.02 -0.05 -0.04 3.23 3.14 1mj4A1 TRP 59 HD1 -0.25 -0.02 -0.10 -0.04 7.22 6.81 1mj4A1 TRP 59 HE1 -0.56 0.02 -0.04 -0.04 10.20 9.59 1mj4A1 TRP 59 HE3 -0.02 -0.02 -0.09 -0.04 7.59 7.41 1mj4A1 TRP 59 HZ2 -0.14 0.02 -0.04 -0.04 7.44 7.23 1mj4A1 TRP 59 HZ3 -0.06 -0.02 -0.06 -0.04 7.13 6.95 1mj4A1 TRP 59 HH2 -0.13 0.02 -0.08 -0.04 7.19 6.96 1mj4A1 ALA 60 H 0.22 0.41 -0.41 -0.55 8.40 8.06 1mj4A1 ALA 60 HA 0.12 -0.01 0.29 -0.75 4.34 3.98 1mj4A1 ALA 60 HB3 0.05 0.03 -0.00 -0.04 1.41 1.45 1mj4A1 LEU 61 H 0.15 0.48 -0.43 -0.55 8.37 8.02 1mj4A1 TYR 62 H 0.20 0.56 -0.46 -0.55 8.29 8.03 1mj4A1 TYR 62 HA 0.05 0.08 0.84 -0.75 4.56 4.78 1mj4A1 TYR 62 HB2 0.25 0.04 0.10 -0.04 3.06 3.41 1mj4A1 TYR 62 HB3 0.14 -0.10 0.08 -0.04 2.98 3.05 1mj4A1 TYR 62 HD2 0.14 0.07 -0.07 -0.04 7.15 7.25 1mj4A1 TYR 62 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 1mj4A1 ALA 63 H 0.01 0.24 -0.02 -0.55 8.40 8.09 1mj4A1 ALA 63 HA 0.00 0.13 0.36 -0.75 4.34 4.08 1mj4A1 ALA 63 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1mj4A1 VAL 64 H -0.05 0.09 -0.41 -0.55 8.24 7.33 1mj4A1 VAL 64 HA -0.12 0.07 0.36 -0.75 4.13 3.67 1mj4A1 VAL 64 HB -0.10 -0.02 0.05 -0.04 2.12 2.01 1mj4A1 VAL 64 HG13 -0.45 0.01 -0.14 -0.04 0.97 0.35 1mj4A1 VAL 64 HG23 -0.15 -0.00 0.01 -0.04 0.95 0.77 1mj4A1 HIS 65 H -0.30 0.52 -0.27 -0.55 8.41 7.82 1mj4A1 HIS 65 HA -0.51 0.07 0.60 -0.75 4.63 4.04 1mj4A1 HIS 65 HB2 -1.13 0.11 0.04 -0.04 3.26 2.24 1mj4A1 HIS 65 HB3 -2.17 -0.06 0.09 -0.04 3.20 1.01 1mj4A1 HIS 65 HD2 -0.45 -0.02 -0.02 -0.04 6.97 6.43 1mj4A1 HIS 65 HE1 -0.14 0.00 -0.04 -0.04 7.75 7.53 1mj4A1 ASN 66 H -0.14 0.60 -0.43 -0.55 8.53 8.01 1mj4A1 ASN 66 HA -0.07 0.08 0.63 -0.75 4.76 4.65 1mj4A1 ASN 66 HB2 -0.04 0.13 0.23 -0.04 2.88 3.16 1mj4A1 ASN 66 HB3 -0.01 -0.06 0.14 -0.04 2.79 2.82 1mj4A1 ASN 66 HD21 0.04 0.03 -0.05 -0.04 7.03 7.02 1mj4A1 ASN 66 HD22 0.01 -0.02 0.06 -0.04 7.74 7.74 1mj4A1 GLN 67 H -0.15 0.52 -0.20 -0.55 8.47 8.11 1mj4A1 GLN 67 HA -0.03 0.18 0.77 -0.75 4.36 4.52 1mj4A1 GLN 67 HB2 -0.22 -0.05 0.02 -0.04 2.15 1.86 1mj4A1 GLN 67 HB3 0.03 -0.12 0.07 -0.04 2.02 1.96 1mj4A1 GLN 67 HG2 -0.02 0.04 -0.02 -0.04 2.40 2.37 1mj4A1 GLN 67 HG3 -0.09 0.12 -0.41 -0.04 2.39 1.96 1mj4A1 GLN 67 HE21 0.05 -0.07 0.02 -0.04 6.97 6.93 1mj4A1 GLN 67 HE22 -0.11 0.56 0.12 -0.04 7.69 8.22 1mj4A1 SER 68 H 0.01 0.22 0.14 -0.55 8.46 8.28 1mj4A1 SER 68 HA 0.00 0.10 0.38 -0.75 4.49 4.22 1mj4A1 SER 68 HB2 0.03 0.05 0.08 -0.04 3.95 4.06 1mj4A1 SER 68 HB3 0.02 0.05 0.13 -0.04 3.93 4.08 1mj4A1 HIS 69 H 0.11 0.09 -0.19 -0.55 8.41 7.88 1mj4A1 HIS 69 HA -0.00 0.10 0.34 -0.75 4.63 4.32 1mj4A1 HIS 69 HB2 -0.00 0.06 0.07 -0.04 3.26 3.35 1mj4A1 HIS 69 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.22 1mj4A1 HIS 69 HD2 -0.03 -0.04 0.01 -0.04 6.97 6.87 1mj4A1 HIS 69 HE1 -0.01 0.04 -0.06 -0.04 7.75 7.68 1mj4A1 VAL 70 H -0.53 0.15 -0.24 -0.55 8.24 7.07 1mj4A1 VAL 70 HA -0.29 0.05 0.38 -0.75 4.13 3.52 1mj4A1 VAL 70 HB -0.30 0.19 0.19 -0.04 2.12 2.15 1mj4A1 VAL 70 HG13 -0.17 -0.02 -0.02 -0.04 0.97 0.72 1mj4A1 VAL 70 HG23 -0.61 -0.00 0.05 -0.04 0.95 0.34 1mj4A1 ARG 71 H -0.07 0.36 -0.12 -0.55 8.46 8.07 1mj4A1 ARG 71 HA 0.07 0.05 0.44 -0.75 4.34 4.14 1mj4A1 ARG 71 HB2 0.02 0.06 0.11 -0.04 1.90 2.05 1mj4A1 ARG 71 HB3 0.06 -0.03 0.03 -0.04 1.80 1.82 1mj4A1 ARG 71 HG2 -0.00 0.17 0.05 -0.04 1.67 1.85 1mj4A1 ARG 71 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.63 1mj4A1 ARG 71 HD2 0.26 -0.05 -0.01 -0.04 3.22 3.38 1mj4A1 ARG 71 HD3 0.13 -0.05 -0.11 -0.04 3.22 3.15 1mj4A1 GLU 72 H 0.01 0.46 -0.14 -0.55 8.60 8.38 1mj4A1 GLU 72 HA 0.03 0.06 0.55 -0.75 4.29 4.18 1mj4A1 GLU 72 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 1mj4A1 GLU 72 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 1mj4A1 GLU 72 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1mj4A1 GLU 72 HG3 0.02 0.02 -0.07 -0.04 2.34 2.26 1mj4A1 LEU 73 H 0.00 0.56 -0.11 -0.55 8.37 8.27 1mj4A1 LEU 73 HA 0.02 0.02 0.45 -0.75 4.35 4.08 1mj4A1 LEU 73 HB2 0.06 0.01 0.13 -0.04 1.64 1.79 1mj4A1 LEU 73 HB3 -0.05 0.09 0.20 -0.04 1.64 1.84 1mj4A1 LEU 73 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1mj4A1 LEU 73 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.93 1mj4A1 LEU 73 HD23 -0.60 0.00 -0.27 -0.04 0.89 -0.02 1mj4A1 LEU 74 H -0.03 0.55 -0.14 -0.55 8.37 8.20 1mj4A1 LEU 74 HA -0.06 -0.00 0.31 -0.75 4.35 3.85 1mj4A1 LEU 74 HB2 -0.08 0.01 0.07 -0.04 1.64 1.61 1mj4A1 LEU 74 HB3 -0.15 0.13 0.10 -0.04 1.64 1.68 1mj4A1 LEU 74 HG -1.36 0.00 -0.31 -0.04 1.64 -0.07 1mj4A1 LEU 74 HD13 -0.54 -0.01 -0.09 -0.04 0.93 0.25 1mj4A1 LEU 74 HD23 -0.66 -0.01 -0.10 -0.04 0.89 0.08 1mj4A1 ALA 75 H 0.02 0.40 -0.29 -0.55 8.40 7.98 1mj4A1 ALA 75 HA 0.32 -0.03 0.40 -0.75 4.34 4.28 1mj4A1 ALA 75 HB3 0.07 0.04 0.13 -0.04 1.41 1.61 1mj4A1 GLN 76 H -0.00 0.48 -0.42 -0.55 8.47 7.98 1mj4A1 GLN 76 HA -0.10 0.01 0.41 -0.75 4.36 3.93 1mj4A1 GLN 76 HB2 -0.45 0.11 0.08 -0.04 2.15 1.84 1mj4A1 GLN 76 HB3 -0.33 -0.08 0.11 -0.04 2.02 1.68 1mj4A1 GLN 76 HG2 -0.05 0.20 0.16 -0.04 2.40 2.66 1mj4A1 GLN 76 HG3 -0.09 -0.10 0.05 -0.04 2.39 2.20 1mj4A1 GLN 76 HE21 -0.01 -0.09 -0.05 -0.04 6.97 6.78 1mj4A1 GLN 76 HE22 -0.01 0.46 0.03 -0.04 7.69 8.13 1mj4A1 TYR 77 H 0.18 0.53 -0.40 -0.55 8.29 8.04 1mj4A1 TYR 77 HA 0.01 0.15 0.71 -0.75 4.56 4.68 1mj4A1 TYR 77 HB2 0.06 0.11 -0.00 -0.04 3.06 3.19 1mj4A1 TYR 77 HB3 0.04 0.01 -0.09 -0.04 2.98 2.90 1mj4A1 TYR 77 HD2 -0.03 0.16 0.05 -0.04 7.15 7.30 1mj4A1 TYR 77 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 1mj4A1 LYS 78 H 0.13 0.42 -0.21 -0.55 8.42 8.20 1mj4A1 LYS 78 HA -0.37 0.05 0.55 -0.75 4.32 3.80 1mj4A1 LYS 78 HB2 0.06 -0.03 0.16 -0.04 1.87 2.02 1mj4A1 LYS 78 HB3 -0.05 0.05 0.15 -0.04 1.79 1.90 1mj4A1 LYS 78 HG2 -0.21 -0.05 -0.10 -0.04 1.46 1.06 1mj4A1 LYS 78 HG3 -0.56 0.05 0.20 -0.04 1.46 1.11 1mj4A1 LYS 78 HD2 -0.09 -0.06 0.04 -0.04 1.69 1.55 1mj4A1 LYS 78 HD3 -0.06 0.01 0.02 -0.04 1.68 1.60 1mj4A1 LYS 78 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.79 1mj4A1 LYS 78 HE3 -0.19 0.07 0.08 -0.04 2.99 2.91 1mj4A1 ILE 79 H -0.42 0.58 0.49 -0.55 8.25 8.35 1mj4A1 ILE 79 HA -0.18 0.20 0.94 -0.75 4.18 4.38 1mj4A1 ILE 79 HB -0.35 -0.04 0.10 -0.04 1.89 1.56 1mj4A1 ILE 79 HG12 -0.77 -0.05 -0.22 -0.04 1.49 0.41 1mj4A1 ILE 79 HG13 -0.77 0.01 -0.27 -0.04 1.21 0.14 1mj4A1 ILE 79 HG23 -0.30 0.03 -0.06 -0.04 0.93 0.55 1mj4A1 ILE 79 HD13 -1.97 -0.01 -0.15 -0.04 0.88 -1.29 1mj4A1 GLY 80 H -0.27 0.31 0.35 -0.55 8.43 8.28 1mj4A1 GLY 80 HA2 -0.01 -0.03 0.43 -0.51 4.01 3.90 1mj4A1 GLY 80 HA3 0.20 0.20 0.63 -0.51 4.01 4.53 1mj4A1 GLU 81 H 0.08 0.73 0.47 -0.55 8.60 9.33 1mj4A1 GLU 81 HA -0.05 0.14 1.11 -0.75 4.29 4.74 1mj4A1 GLU 81 HB2 -0.02 -0.04 -0.04 -0.04 2.09 1.95 1mj4A1 GLU 81 HB3 -0.02 0.12 0.10 -0.04 1.99 2.15 1mj4A1 GLU 81 HG2 -0.07 0.03 -0.07 -0.04 2.34 2.18 1mj4A1 GLU 81 HG3 -0.05 -0.12 -0.45 -0.04 2.34 1.68 1mj4A1 LEU 82 H 0.01 0.68 0.22 -0.55 8.37 8.73 1mj4A1 LEU 82 HA 0.08 0.42 0.60 -0.75 4.35 4.70 1mj4A1 LEU 82 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 1mj4A1 LEU 82 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 1mj4A1 LEU 82 HG 0.03 0.03 -0.21 -0.04 1.64 1.44 1mj4A1 LEU 82 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.88 1mj4A1 LEU 82 HD23 0.09 0.01 -0.23 -0.04 0.89 0.72