============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 5.631 10.751 0.323 -99.200 -91.000 TYR 15 0.840 8.553 1.062 0.860 -99.200 -91.000 TRP 41 1.040 6.054 -1.751 9.046 -99.200 -91.000 TRP6 41 1.020 7.225 -1.420 7.026 -99.200 -91.000 TRP 42 1.040 -1.748 1.694 7.094 -99.200 -91.000 TRP6 42 1.020 -2.732 3.498 5.960 -99.200 -91.000 PHE 52 1.000 2.428 -5.978 6.824 -99.200 -91.000 TYR 57 0.840 7.658 6.571 2.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm8A12 MET 1 HA 0.00 -0.01 0.20 -0.75 4.52 3.96 2jm8A12 MET 1 HB2 0.00 0.03 0.05 -0.04 2.15 2.20 2jm8A12 MET 1 HG2 0.00 -0.01 -0.22 -0.04 2.63 2.37 2jm8A12 MET 1 HE3 0.01 0.03 0.04 -0.04 2.10 2.14 2jm8A12 MET 1 HB3 0.00 -0.18 0.11 -0.04 2.03 1.92 2jm8A12 MET 1 HG3 0.00 0.01 -0.02 -0.04 2.56 2.52 2jm8A12 ASP 2 H -0.00 0.01 0.13 -0.55 8.40 7.99 2jm8A12 ASP 2 HA 0.00 0.23 0.93 -0.75 4.63 5.03 2jm8A12 ASP 2 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 2jm8A12 ASP 2 HB3 0.00 0.01 -0.05 -0.04 2.70 2.62 2jm8A12 GLU 3 H -0.00 0.05 0.17 -0.55 8.60 8.27 2jm8A12 GLU 3 HA -0.00 0.23 0.73 -0.75 4.29 4.49 2jm8A12 GLU 3 HB2 -0.01 -0.06 -0.05 -0.04 2.09 1.93 2jm8A12 GLU 3 HG2 -0.01 0.19 -0.11 -0.04 2.34 2.37 2jm8A12 GLU 3 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 2jm8A12 GLU 3 HG3 -0.01 -0.09 -0.39 -0.04 2.34 1.81 2jm8A12 THR 4 H -0.01 0.15 0.12 -0.55 8.28 7.99 2jm8A12 THR 4 HA -0.01 0.09 0.41 -0.75 4.39 4.13 2jm8A12 THR 4 HB -0.01 0.05 0.04 -0.04 4.32 4.36 2jm8A12 THR 4 HG23 -0.01 0.00 0.06 -0.04 1.22 1.24 2jm8A12 GLY 5 H -0.01 -0.07 -0.49 -0.55 8.43 7.32 2jm8A12 GLY 5 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 2jm8A12 GLY 5 HA3 -0.01 0.23 0.74 -0.51 4.01 4.46 2jm8A12 LYS 6 H -0.01 0.32 0.13 -0.55 8.42 8.31 2jm8A12 LYS 6 HA -0.02 0.15 0.42 -0.75 4.32 4.11 2jm8A12 LYS 6 HB2 -0.03 -0.01 0.19 -0.04 1.87 1.98 2jm8A12 LYS 6 HG2 -0.03 -0.34 -0.04 -0.04 1.46 1.01 2jm8A12 LYS 6 HD2 -0.01 0.06 -0.12 -0.04 1.69 1.58 2jm8A12 LYS 6 HE2 -0.01 -0.00 -0.44 -0.04 2.99 2.49 2jm8A12 LYS 6 HB3 -0.02 0.11 -0.23 -0.04 1.79 1.61 2jm8A12 LYS 6 HG3 -0.02 0.26 0.05 -0.04 1.46 1.70 2jm8A12 LYS 6 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2jm8A12 LYS 6 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2jm8A12 GLU 7 H -0.05 0.15 0.12 -0.55 8.60 8.27 2jm8A12 GLU 7 HA -0.04 0.08 0.29 -0.75 4.29 3.88 2jm8A12 GLU 7 HB2 -0.08 -0.11 0.07 -0.04 2.09 1.93 2jm8A12 GLU 7 HG2 -0.15 0.02 -0.02 -0.04 2.34 2.15 2jm8A12 GLU 7 HB3 -0.08 0.05 0.02 -0.04 1.99 1.94 2jm8A12 GLU 7 HG3 -0.08 0.04 0.03 -0.04 2.34 2.30 2jm8A12 LEU 8 H -0.02 -0.12 -0.13 -0.55 8.37 7.55 2jm8A12 LEU 8 HA 0.01 0.01 0.48 -0.75 4.35 4.09 2jm8A12 LEU 8 HB2 0.00 0.30 0.24 -0.04 1.64 2.15 2jm8A12 LEU 8 HG -0.00 -0.09 -0.21 -0.04 1.64 1.30 2jm8A12 LEU 8 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 2jm8A12 LEU 8 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.76 2jm8A12 LEU 8 HB3 0.01 0.03 0.03 -0.04 1.64 1.66 2jm8A12 VAL 9 H 0.04 0.68 0.22 -0.55 8.24 8.63 2jm8A12 VAL 9 HA 0.07 0.21 1.03 -0.75 4.13 4.68 2jm8A12 VAL 9 HB 0.15 0.00 -0.17 -0.04 2.12 2.07 2jm8A12 VAL 9 HG13 0.22 -0.01 -0.32 -0.04 0.97 0.81 2jm8A12 VAL 9 HG23 0.11 -0.04 -0.25 -0.04 0.95 0.73 2jm8A12 LEU 10 H 0.05 0.75 0.29 -0.55 8.37 8.91 2jm8A12 LEU 10 HA 0.01 0.28 1.04 -0.75 4.35 4.93 2jm8A12 LEU 10 HB2 0.00 0.04 -0.01 -0.04 1.64 1.64 2jm8A12 LEU 10 HG -0.04 -0.06 -0.46 -0.04 1.64 1.04 2jm8A12 LEU 10 HD13 -0.01 0.03 -0.09 -0.04 0.93 0.83 2jm8A12 LEU 10 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 2jm8A12 LEU 10 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 2jm8A12 ALA 11 H 0.01 0.61 0.24 -0.55 8.40 8.71 2jm8A12 ALA 11 HA -0.04 0.06 0.60 -0.75 4.34 4.21 2jm8A12 ALA 11 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 2jm8A12 LEU 12 H -0.24 0.57 0.44 -0.55 8.37 8.60 2jm8A12 LEU 12 HA -0.18 0.07 0.64 -0.75 4.35 4.12 2jm8A12 LEU 12 HB2 -1.33 0.09 0.08 -0.04 1.64 0.44 2jm8A12 LEU 12 HG -0.28 0.04 -0.05 -0.04 1.64 1.31 2jm8A12 LEU 12 HD13 -0.32 0.01 -0.21 -0.04 0.93 0.36 2jm8A12 LEU 12 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 2jm8A12 LEU 12 HB3 -0.61 -0.04 0.02 -0.04 1.64 0.96 2jm8A12 TYR 13 H -0.32 0.32 0.19 -0.55 8.29 7.93 2jm8A12 TYR 13 HA -0.10 0.18 0.95 -0.75 4.56 4.83 2jm8A12 TYR 13 HB2 -0.73 -0.01 0.01 -0.04 3.06 2.29 2jm8A12 TYR 13 HD2 -0.92 0.05 -0.13 -0.04 7.15 6.11 2jm8A12 TYR 13 HE2 -0.17 0.10 0.02 -0.04 6.85 6.76 2jm8A12 TYR 13 HB3 -0.34 0.01 0.08 -0.04 2.98 2.70 2jm8A12 ASP 14 H 0.11 0.15 0.17 -0.55 8.40 8.28 2jm8A12 ASP 14 HA 0.14 0.10 0.61 -0.75 4.63 4.72 2jm8A12 ASP 14 HB2 0.09 0.09 0.10 -0.04 2.71 2.95 2jm8A12 ASP 14 HB3 0.07 -0.10 0.18 -0.04 2.70 2.81 2jm8A12 TYR 15 H 0.23 0.60 0.33 -0.55 8.29 8.90 2jm8A12 TYR 15 HA 0.18 0.15 0.94 -0.75 4.56 5.08 2jm8A12 TYR 15 HB2 0.29 0.07 -0.19 -0.04 3.06 3.19 2jm8A12 TYR 15 HD2 0.12 0.15 -0.02 -0.04 7.15 7.36 2jm8A12 TYR 15 HE2 0.03 -0.03 0.00 -0.04 6.85 6.81 2jm8A12 TYR 15 HB3 0.14 -0.04 0.11 -0.04 2.98 3.15 2jm8A12 GLN 16 H -0.34 0.22 0.13 -0.55 8.47 7.93 2jm8A12 GLN 16 HA -0.10 0.10 1.02 -0.75 4.36 4.63 2jm8A12 GLN 16 HB2 -0.10 -0.02 0.10 -0.04 2.15 2.08 2jm8A12 GLN 16 HG2 -0.01 -0.01 -0.13 -0.04 2.40 2.21 2jm8A12 GLN 16 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 2jm8A12 GLN 16 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2jm8A12 GLN 16 HB3 -0.10 0.10 -0.05 -0.04 2.02 1.92 2jm8A12 GLN 16 HG3 -0.02 0.01 -0.03 -0.04 2.39 2.30 2jm8A12 GLU 17 H -0.08 0.11 -0.12 -0.55 8.60 7.97 2jm8A12 GLU 17 HA -0.06 -0.01 0.32 -0.75 4.29 3.79 2jm8A12 GLU 17 HB2 0.06 0.12 -0.19 -0.04 2.09 2.04 2jm8A12 GLU 17 HG2 -0.00 -0.07 -0.05 -0.04 2.34 2.18 2jm8A12 GLU 17 HB3 0.09 -0.06 -0.57 -0.04 1.99 1.41 2jm8A12 GLU 17 HG3 0.00 0.01 -0.28 -0.04 2.34 2.02 2jm8A12 LYS 18 H 0.01 0.10 0.20 -0.55 8.42 8.18 2jm8A12 LYS 18 HA -0.03 0.21 0.76 -0.75 4.32 4.51 2jm8A12 LYS 18 HB2 0.04 -0.05 0.06 -0.04 1.87 1.88 2jm8A12 LYS 18 HG2 -0.03 0.05 -0.00 -0.04 1.46 1.44 2jm8A12 LYS 18 HD2 0.12 -0.04 0.02 -0.04 1.69 1.75 2jm8A12 LYS 18 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2jm8A12 LYS 18 HB3 0.01 0.01 0.13 -0.04 1.79 1.89 2jm8A12 LYS 18 HG3 -0.04 0.04 0.05 -0.04 1.46 1.48 2jm8A12 LYS 18 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2jm8A12 LYS 18 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 2jm8A12 SER 19 H 0.01 0.08 -0.02 -0.55 8.46 7.98 2jm8A12 SER 19 HA -0.01 0.26 0.63 -0.75 4.49 4.61 2jm8A12 SER 19 HB2 -0.03 0.05 0.10 -0.04 3.95 4.02 2jm8A12 SER 19 HB3 -0.03 0.14 -0.19 -0.04 3.93 3.80 2jm8A12 PRO 20 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2jm8A12 PRO 20 HB2 -0.01 0.07 0.05 -0.04 2.28 2.35 2jm8A12 PRO 20 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 2jm8A12 PRO 20 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 2jm8A12 PRO 20 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 2jm8A12 PRO 20 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2jm8A12 PRO 20 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 2jm8A12 ALA 21 H -0.01 -0.03 -0.61 -0.55 8.40 7.21 2jm8A12 ALA 21 HA -0.00 0.22 0.77 -0.75 4.34 4.58 2jm8A12 ALA 21 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2jm8A12 GLU 22 H 0.03 0.43 -0.19 -0.55 8.60 8.32 2jm8A12 GLU 22 HA 0.20 0.17 0.95 -0.75 4.29 4.86 2jm8A12 GLU 22 HB2 0.11 -0.02 0.18 -0.04 2.09 2.32 2jm8A12 GLU 22 HG2 0.31 0.11 -0.03 -0.04 2.34 2.69 2jm8A12 GLU 22 HB3 0.36 0.05 0.16 -0.04 1.99 2.52 2jm8A12 GLU 22 HG3 -0.06 -0.07 -0.18 -0.04 2.34 1.99 2jm8A12 VAL 23 H 0.29 0.40 0.14 -0.55 8.24 8.53 2jm8A12 VAL 23 HA 0.09 0.18 0.78 -0.75 4.13 4.43 2jm8A12 VAL 23 HB 0.08 0.03 0.01 -0.04 2.12 2.20 2jm8A12 VAL 23 HG13 0.06 0.06 -0.59 -0.04 0.97 0.46 2jm8A12 VAL 23 HG23 0.14 -0.01 -0.40 -0.04 0.95 0.65 2jm8A12 THR 24 H 0.08 0.17 0.12 -0.55 8.28 8.10 2jm8A12 THR 24 HA 0.10 0.19 0.87 -0.75 4.39 4.79 2jm8A12 THR 24 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 2jm8A12 THR 24 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 2jm8A12 MET 25 H 0.17 0.61 0.35 -0.55 8.47 9.06 2jm8A12 MET 25 HA 0.09 0.13 0.81 -0.75 4.52 4.80 2jm8A12 MET 25 HB2 0.10 -0.01 -0.05 -0.04 2.15 2.15 2jm8A12 MET 25 HG2 0.28 0.02 0.03 -0.04 2.63 2.92 2jm8A12 MET 25 HE3 0.10 0.06 -0.12 -0.04 2.10 2.09 2jm8A12 MET 25 HB3 0.14 0.03 -0.33 -0.04 2.03 1.83 2jm8A12 MET 25 HG3 0.17 -0.01 -0.26 -0.04 2.56 2.42 2jm8A12 LYS 26 H 0.06 0.18 0.11 -0.55 8.42 8.21 2jm8A12 LYS 26 HA 0.07 0.09 0.94 -0.75 4.32 4.67 2jm8A12 LYS 26 HB2 0.04 0.00 -0.02 -0.04 1.87 1.85 2jm8A12 LYS 26 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2jm8A12 LYS 26 HD2 0.03 0.04 0.01 -0.04 1.69 1.74 2jm8A12 LYS 26 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 2jm8A12 LYS 26 HB3 0.04 -0.03 0.08 -0.04 1.79 1.84 2jm8A12 LYS 26 HG3 0.03 0.33 -0.24 -0.04 1.46 1.54 2jm8A12 LYS 26 HD3 0.05 -0.12 0.11 -0.04 1.68 1.68 2jm8A12 LYS 26 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2jm8A12 LYS 27 H 0.06 0.06 -0.03 -0.55 8.42 7.96 2jm8A12 LYS 27 HA 0.02 0.07 0.19 -0.75 4.32 3.84 2jm8A12 LYS 27 HB2 0.00 0.28 -0.43 -0.04 1.87 1.68 2jm8A12 LYS 27 HG2 0.02 0.02 -0.30 -0.04 1.46 1.17 2jm8A12 LYS 27 HD2 0.06 -0.11 0.06 -0.04 1.69 1.65 2jm8A12 LYS 27 HE2 0.03 0.02 0.00 -0.04 2.99 2.99 2jm8A12 LYS 27 HB3 0.05 -0.22 -0.50 -0.04 1.79 1.08 2jm8A12 LYS 27 HG3 0.04 0.10 -0.02 -0.04 1.46 1.54 2jm8A12 LYS 27 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 2jm8A12 LYS 27 HE3 0.04 0.05 0.04 -0.04 2.99 3.07 2jm8A12 GLY 28 H -0.01 0.78 0.30 -0.55 8.43 8.95 2jm8A12 GLY 28 HA2 0.00 0.01 0.38 -0.51 4.01 3.88 2jm8A12 GLY 28 HA3 0.01 0.13 0.78 -0.51 4.01 4.42 2jm8A12 ASP 29 H 0.02 0.21 -0.09 -0.55 8.40 7.99 2jm8A12 ASP 29 HA 0.02 0.17 0.74 -0.75 4.63 4.80 2jm8A12 ASP 29 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 2jm8A12 ASP 29 HB3 0.03 0.02 0.06 -0.04 2.70 2.77 2jm8A12 ILE 30 H 0.02 0.17 0.14 -0.55 8.25 8.03 2jm8A12 ILE 30 HA 0.02 0.27 1.06 -0.75 4.18 4.77 2jm8A12 ILE 30 HB 0.01 -0.03 0.20 -0.04 1.89 2.03 2jm8A12 ILE 30 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 2jm8A12 ILE 30 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2jm8A12 ILE 30 HD13 0.01 0.04 -0.19 -0.04 0.88 0.70 2jm8A12 ILE 30 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 2jm8A12 LEU 31 H 0.04 0.66 0.29 -0.55 8.37 8.81 2jm8A12 LEU 31 HA 0.03 0.19 0.77 -0.75 4.35 4.58 2jm8A12 LEU 31 HB2 0.06 -0.05 -0.17 -0.04 1.64 1.44 2jm8A12 LEU 31 HG 0.05 0.04 -0.14 -0.04 1.64 1.56 2jm8A12 LEU 31 HD13 0.08 0.00 -0.21 -0.04 0.93 0.76 2jm8A12 LEU 31 HD23 0.05 -0.04 -0.30 -0.04 0.89 0.56 2jm8A12 LEU 31 HB3 0.05 0.03 -0.09 -0.04 1.64 1.59 2jm8A12 THR 32 H 0.03 0.55 0.30 -0.55 8.28 8.61 2jm8A12 THR 32 HA 0.01 0.05 0.70 -0.75 4.39 4.40 2jm8A12 THR 32 HB 0.01 -0.01 0.20 -0.04 4.32 4.48 2jm8A12 THR 32 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2jm8A12 LEU 33 H -0.01 0.03 0.19 -0.55 8.37 8.03 2jm8A12 LEU 33 HA 0.01 0.20 0.80 -0.75 4.35 4.61 2jm8A12 LEU 33 HB2 -0.04 -0.15 0.05 -0.04 1.64 1.47 2jm8A12 LEU 33 HG -0.00 0.02 -0.24 -0.04 1.64 1.38 2jm8A12 LEU 33 HD13 -0.34 0.01 -0.15 -0.04 0.93 0.40 2jm8A12 LEU 33 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.78 2jm8A12 LEU 33 HB3 -0.09 -0.01 -0.08 -0.04 1.64 1.43 2jm8A12 LEU 34 H -0.01 0.72 0.42 -0.55 8.37 8.95 2jm8A12 LEU 34 HA -0.04 0.16 0.83 -0.75 4.35 4.55 2jm8A12 LEU 34 HB2 -0.03 0.04 -0.19 -0.04 1.64 1.42 2jm8A12 LEU 34 HG -0.01 -0.01 -0.47 -0.04 1.64 1.10 2jm8A12 LEU 34 HD13 -0.04 0.01 -0.28 -0.04 0.93 0.58 2jm8A12 LEU 34 HD23 -0.02 0.03 -0.16 -0.04 0.89 0.69 2jm8A12 LEU 34 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 2jm8A12 ASN 35 H -0.04 0.31 0.31 -0.55 8.53 8.57 2jm8A12 ASN 35 HA -0.08 0.11 0.71 -0.75 4.76 4.75 2jm8A12 ASN 35 HB2 0.04 0.16 0.06 -0.04 2.88 3.09 2jm8A12 ASN 35 HD21 0.13 -0.03 -0.01 -0.04 7.03 7.08 2jm8A12 ASN 35 HD22 0.06 0.08 0.07 -0.04 7.74 7.91 2jm8A12 ASN 35 HB3 0.08 -0.02 0.02 -0.04 2.79 2.83 2jm8A12 SER 36 H -0.21 0.12 0.18 -0.55 8.46 8.01 2jm8A12 SER 36 HA -1.33 0.21 0.68 -0.75 4.49 3.30 2jm8A12 SER 36 HB2 -0.91 0.08 0.13 -0.04 3.95 3.21 2jm8A12 SER 36 HB3 -1.13 0.03 -0.06 -0.04 3.93 2.74 2jm8A12 THR 37 H -0.11 -0.05 0.17 -0.55 8.28 7.75 2jm8A12 THR 37 HA -0.03 0.18 0.51 -0.75 4.39 4.30 2jm8A12 THR 37 HB -0.03 -0.00 0.11 -0.04 4.32 4.36 2jm8A12 THR 37 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 2jm8A12 ASN 38 H 0.08 -0.04 -0.33 -0.55 8.53 7.70 2jm8A12 ASN 38 HA 0.12 0.14 0.68 -0.75 4.76 4.95 2jm8A12 ASN 38 HB2 0.17 0.00 0.02 -0.04 2.88 3.04 2jm8A12 ASN 38 HD21 0.17 0.58 0.15 -0.04 7.03 7.89 2jm8A12 ASN 38 HD22 0.14 -0.03 0.08 -0.04 7.74 7.89 2jm8A12 ASN 38 HB3 0.34 0.20 -0.10 -0.04 2.79 3.19 2jm8A12 LYS 39 H 0.11 0.14 0.12 -0.55 8.42 8.24 2jm8A12 LYS 39 HA 0.20 0.21 0.37 -0.75 4.32 4.35 2jm8A12 LYS 39 HB2 0.05 0.04 0.10 -0.04 1.87 2.02 2jm8A12 LYS 39 HG2 0.04 -0.09 0.01 -0.04 1.46 1.38 2jm8A12 LYS 39 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2jm8A12 LYS 39 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2jm8A12 LYS 39 HB3 0.07 0.03 0.09 -0.04 1.79 1.94 2jm8A12 LYS 39 HG3 -0.01 0.01 -0.31 -0.04 1.46 1.11 2jm8A12 LYS 39 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2jm8A12 LYS 39 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2jm8A12 ASP 40 H 0.09 -0.05 -0.34 -0.55 8.40 7.55 2jm8A12 ASP 40 HA -0.28 0.22 0.98 -0.75 4.63 4.79 2jm8A12 ASP 40 HB2 -0.01 -0.08 0.12 -0.04 2.71 2.71 2jm8A12 ASP 40 HB3 -0.46 0.03 -0.01 -0.04 2.70 2.22 2jm8A12 TRP 41 H 0.13 0.05 0.05 -0.55 7.97 7.65 2jm8A12 TRP 41 HA -0.06 0.27 0.72 -0.75 4.62 4.79 2jm8A12 TRP 41 HB2 -0.45 -0.05 0.14 -0.04 3.23 2.83 2jm8A12 TRP 41 HD1 -0.17 -0.03 -0.00 -0.04 7.22 6.97 2jm8A12 TRP 41 HE1 -0.09 0.02 -0.05 -0.04 10.20 10.04 2jm8A12 TRP 41 HE3 0.06 0.03 -0.32 -0.04 7.59 7.33 2jm8A12 TRP 41 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.32 2jm8A12 TRP 41 HZ3 0.06 0.04 -0.22 -0.04 7.13 6.97 2jm8A12 TRP 41 HH2 0.08 0.01 -0.07 -0.04 7.19 7.17 2jm8A12 TRP 41 HB3 -0.55 0.08 -0.02 -0.04 3.23 2.69 2jm8A12 TRP 42 H 0.27 0.59 0.33 -0.55 7.97 8.61 2jm8A12 TRP 42 HA 0.23 0.09 0.76 -0.75 4.62 4.94 2jm8A12 TRP 42 HB2 0.07 -0.01 -0.01 -0.04 3.23 3.24 2jm8A12 TRP 42 HD1 0.07 -0.12 -0.58 -0.04 7.22 6.55 2jm8A12 TRP 42 HE1 0.00 0.28 -0.05 -0.04 10.20 10.39 2jm8A12 TRP 42 HE3 0.01 -0.06 -0.12 -0.04 7.59 7.37 2jm8A12 TRP 42 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 2jm8A12 TRP 42 HZ3 -0.01 -0.07 -0.24 -0.04 7.13 6.76 2jm8A12 TRP 42 HH2 -0.01 -0.04 0.00 -0.04 7.19 7.10 2jm8A12 TRP 42 HB3 0.09 0.06 0.07 -0.04 3.23 3.40 2jm8A12 LYS 43 H 0.26 0.35 0.29 -0.55 8.42 8.77 2jm8A12 LYS 43 HA 0.05 0.48 1.09 -0.75 4.32 5.18 2jm8A12 LYS 43 HB2 -0.02 -0.03 -0.07 -0.04 1.87 1.72 2jm8A12 LYS 43 HG2 -0.18 0.04 -0.11 -0.04 1.46 1.17 2jm8A12 LYS 43 HD2 -0.28 -0.02 -0.12 -0.04 1.69 1.23 2jm8A12 LYS 43 HE2 -0.13 -0.01 -0.09 -0.04 2.99 2.71 2jm8A12 LYS 43 HB3 -0.03 -0.18 0.01 -0.04 1.79 1.55 2jm8A12 LYS 43 HG3 -0.67 0.03 -0.19 -0.04 1.46 0.59 2jm8A12 LYS 43 HD3 -0.12 -0.03 -0.14 -0.04 1.68 1.35 2jm8A12 LYS 43 HE3 -0.17 0.01 -0.18 -0.04 2.99 2.62 2jm8A12 VAL 44 H 0.05 0.81 0.36 -0.55 8.24 8.91 2jm8A12 VAL 44 HA 0.05 0.26 1.02 -0.75 4.13 4.70 2jm8A12 VAL 44 HB 0.08 -0.05 -0.07 -0.04 2.12 2.04 2jm8A12 VAL 44 HG13 0.18 -0.03 -0.37 -0.04 0.97 0.71 2jm8A12 VAL 44 HG23 0.12 0.01 -0.27 -0.04 0.95 0.76 2jm8A12 GLU 45 H 0.03 0.46 0.22 -0.55 8.60 8.76 2jm8A12 GLU 45 HA 0.01 0.32 0.94 -0.75 4.29 4.81 2jm8A12 GLU 45 HB2 -0.01 0.02 -0.18 -0.04 2.09 1.88 2jm8A12 GLU 45 HG2 0.01 -0.02 -0.48 -0.04 2.34 1.80 2jm8A12 GLU 45 HB3 0.01 -0.07 0.07 -0.04 1.99 1.95 2jm8A12 GLU 45 HG3 -0.00 -0.00 -0.27 -0.04 2.34 2.02 2jm8A12 VAL 46 H 0.03 0.71 0.06 -0.55 8.24 8.49 2jm8A12 VAL 46 HA 0.03 0.13 0.95 -0.75 4.13 4.49 2jm8A12 VAL 46 HB 0.05 0.05 0.14 -0.04 2.12 2.31 2jm8A12 VAL 46 HG13 0.04 -0.01 0.02 -0.04 0.97 0.98 2jm8A12 VAL 46 HG23 0.07 0.05 -0.20 -0.04 0.95 0.82 2jm8A12 ASN 47 H 0.02 0.21 0.06 -0.55 8.53 8.27 2jm8A12 ASN 47 HA 0.01 0.08 0.39 -0.75 4.76 4.49 2jm8A12 ASN 47 HB2 0.01 0.05 0.05 -0.04 2.88 2.96 2jm8A12 ASN 47 HD21 0.03 0.09 -0.09 -0.04 7.03 7.02 2jm8A12 ASN 47 HD22 0.03 -0.05 -0.22 -0.04 7.74 7.45 2jm8A12 ASN 47 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 2jm8A12 ASP 48 H 0.02 0.35 0.50 -0.55 8.40 8.72 2jm8A12 ASP 48 HA 0.01 0.16 0.69 -0.75 4.63 4.74 2jm8A12 ASP 48 HB2 0.00 0.00 0.20 -0.04 2.71 2.87 2jm8A12 ASP 48 HB3 0.01 0.05 -0.09 -0.04 2.70 2.62 2jm8A12 ARG 49 H 0.02 0.61 0.11 -0.55 8.46 8.65 2jm8A12 ARG 49 HA 0.01 0.25 1.02 -0.75 4.34 4.87 2jm8A12 ARG 49 HB2 0.04 0.03 0.29 -0.04 1.90 2.21 2jm8A12 ARG 49 HG2 0.02 0.12 -0.00 -0.04 1.67 1.76 2jm8A12 ARG 49 HD2 0.04 -0.01 0.16 -0.04 3.22 3.37 2jm8A12 ARG 49 HB3 0.04 0.03 0.10 -0.04 1.80 1.93 2jm8A12 ARG 49 HG3 0.02 -0.07 -0.06 -0.04 1.67 1.52 2jm8A12 ARG 49 HD3 0.03 0.02 0.10 -0.04 3.22 3.34 2jm8A12 GLN 50 H -0.01 0.24 -0.01 -0.55 8.47 8.14 2jm8A12 GLN 50 HA -0.01 0.35 1.16 -0.75 4.36 5.11 2jm8A12 GLN 50 HB2 -0.06 0.02 -0.07 -0.04 2.15 2.00 2jm8A12 GLN 50 HG2 -0.03 0.04 0.13 -0.04 2.40 2.49 2jm8A12 GLN 50 HE21 -0.02 -0.00 -0.08 -0.04 6.97 6.83 2jm8A12 GLN 50 HE22 -0.01 0.03 -0.11 -0.04 7.69 7.57 2jm8A12 GLN 50 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.90 2jm8A12 GLN 50 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.30 2jm8A12 GLY 51 H -0.04 0.67 0.26 -0.55 8.43 8.77 2jm8A12 GLY 51 HA2 -0.23 0.07 0.44 -0.51 4.01 3.78 2jm8A12 GLY 51 HA3 -0.03 0.09 -0.08 -0.51 4.01 3.48 2jm8A12 PHE 52 H 0.11 0.67 0.40 -0.55 8.34 8.97 2jm8A12 PHE 52 HA 0.22 0.44 1.05 -0.75 4.62 5.58 2jm8A12 PHE 52 HB2 -0.04 0.02 0.09 -0.04 3.15 3.19 2jm8A12 PHE 52 HD2 0.07 0.11 -0.38 -0.04 7.28 7.04 2jm8A12 PHE 52 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.25 2jm8A12 PHE 52 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 2jm8A12 PHE 52 HB3 0.57 -0.07 -0.01 -0.04 3.06 3.51 2jm8A12 VAL 53 H 0.49 0.70 0.34 -0.55 8.24 9.22 2jm8A12 VAL 53 HA 0.08 0.11 0.50 -0.75 4.13 4.07 2jm8A12 VAL 53 HB -0.22 0.07 0.00 -0.04 2.12 1.92 2jm8A12 VAL 53 HG13 0.10 0.00 -0.23 -0.04 0.97 0.81 2jm8A12 VAL 53 HG23 0.12 -0.01 -0.26 -0.04 0.95 0.76 2jm8A12 PRO 54 HA -0.94 0.15 0.62 -0.51 4.44 3.76 2jm8A12 PRO 54 HB2 -0.61 -0.06 -0.01 -0.04 2.28 1.57 2jm8A12 PRO 54 HG2 -0.90 -0.00 0.08 -0.04 2.03 1.17 2jm8A12 PRO 54 HD2 -1.03 0.13 0.19 -0.04 3.68 2.92 2jm8A12 PRO 54 HB3 -0.89 0.07 0.09 -0.04 2.02 1.24 2jm8A12 PRO 54 HG3 -1.16 0.09 0.04 -0.04 2.03 0.96 2jm8A12 PRO 54 HD3 -0.77 0.14 0.09 -0.04 3.65 3.06 2jm8A12 ALA 55 H -0.70 0.66 0.38 -0.55 8.40 8.19 2jm8A12 ALA 55 HA -1.53 0.02 0.36 -0.75 4.34 2.45 2jm8A12 ALA 55 HB3 -1.16 0.03 0.06 -0.04 1.41 0.30 2jm8A12 ALA 56 H -0.39 0.03 -0.31 -0.55 8.40 7.18 2jm8A12 ALA 56 HA -0.18 0.17 0.40 -0.75 4.34 3.98 2jm8A12 ALA 56 HB3 -0.04 0.00 0.07 -0.04 1.41 1.39 2jm8A12 TYR 57 H -0.16 0.40 -0.62 -0.55 8.29 7.35 2jm8A12 TYR 57 HA -0.17 0.17 0.87 -0.75 4.56 4.67 2jm8A12 TYR 57 HB2 -0.28 0.15 0.07 -0.04 3.06 2.95 2jm8A12 TYR 57 HD2 0.06 -0.03 -0.40 -0.04 7.15 6.74 2jm8A12 TYR 57 HE2 0.13 0.03 -0.07 -0.04 6.85 6.90 2jm8A12 TYR 57 HB3 -0.14 -0.03 -0.00 -0.04 2.98 2.77 2jm8A12 VAL 58 H -0.23 0.25 -0.04 -0.55 8.24 7.67 2jm8A12 VAL 58 HA -0.10 0.14 1.02 -0.75 4.13 4.43 2jm8A12 VAL 58 HB 0.10 -0.04 -0.16 -0.04 2.12 1.98 2jm8A12 VAL 58 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 2jm8A12 VAL 58 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 2jm8A12 LYS 59 H -0.00 0.60 0.26 -0.55 8.42 8.73 2jm8A12 LYS 59 HA 0.04 0.21 0.96 -0.75 4.32 4.78 2jm8A12 LYS 59 HB2 -0.07 0.03 -0.07 -0.04 1.87 1.72 2jm8A12 LYS 59 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.34 2jm8A12 LYS 59 HD2 0.06 -0.23 0.19 -0.04 1.69 1.66 2jm8A12 LYS 59 HE2 0.03 0.15 0.04 -0.04 2.99 3.17 2jm8A12 LYS 59 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 2jm8A12 LYS 59 HG3 0.02 0.13 -0.29 -0.04 1.46 1.28 2jm8A12 LYS 59 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2jm8A12 LYS 59 HE3 0.03 -0.03 0.05 -0.04 2.99 2.99 2jm8A12 LYS 60 H 0.16 0.19 0.15 -0.55 8.42 8.37 2jm8A12 LYS 60 HA 0.11 0.08 0.61 -0.75 4.32 4.36 2jm8A12 LYS 60 HB2 0.08 0.03 0.20 -0.04 1.87 2.14 2jm8A12 LYS 60 HG2 0.40 -0.01 0.08 -0.04 1.46 1.90 2jm8A12 LYS 60 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 2jm8A12 LYS 60 HE2 -0.06 0.09 0.02 -0.04 2.99 2.99 2jm8A12 LYS 60 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 2jm8A12 LYS 60 HG3 0.14 0.04 0.06 -0.04 1.46 1.66 2jm8A12 LYS 60 HD3 -0.37 0.02 -0.00 -0.04 1.68 1.28 2jm8A12 LYS 60 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.88 2jm8A12 LEU 61 H 0.04 0.49 0.34 -0.55 8.37 8.69 2jm8A12 LEU 61 HA 0.02 0.12 0.76 -0.75 4.35 4.49 2jm8A12 LEU 61 HB2 0.01 0.20 -0.02 -0.04 1.64 1.79 2jm8A12 LEU 61 HG 0.02 -0.06 -0.12 -0.04 1.64 1.45 2jm8A12 LEU 61 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 2jm8A12 LEU 61 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 2jm8A12 LEU 61 HB3 0.01 -0.02 0.15 -0.04 1.64 1.73 2jm8A12 ASP 62 H 0.01 -0.06 -0.46 -0.55 8.40 7.34 2jm8A12 ASP 62 HA -0.01 0.26 0.65 -0.75 4.63 4.78 2jm8A12 ASP 62 HB2 -0.03 0.12 0.10 -0.04 2.71 2.87 2jm8A12 ASP 62 HB3 -0.03 -0.07 0.07 -0.04 2.70 2.62