============================================================================= 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 5.215 10.318 -1.395 -99.200 -91.000 TYR 15 0.840 5.666 0.245 -4.034 -99.200 -91.000 TRP 41 1.040 7.682 -2.790 3.591 -99.200 -91.000 TRP6 41 1.020 7.656 -2.425 1.262 -99.200 -91.000 TRP 42 1.040 0.648 0.492 7.127 -99.200 -91.000 TRP6 42 1.020 -0.536 2.496 7.502 -99.200 -91.000 PHE 52 1.000 1.944 -7.129 2.989 -99.200 -91.000 TYR 57 0.840 6.358 5.550 -1.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmaA16 MET 1 HA -0.00 -0.02 0.10 -0.75 4.52 3.84 2jmaA16 MET 1 HB2 -0.00 0.00 0.06 -0.04 2.15 2.17 2jmaA16 MET 1 HB3 -0.00 -0.02 0.16 -0.04 2.03 2.13 2jmaA16 MET 1 HG2 -0.00 0.00 0.03 -0.04 2.63 2.62 2jmaA16 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 2jmaA16 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2jmaA16 ASP 2 H -0.00 0.25 0.00 -0.55 8.40 8.10 2jmaA16 ASP 2 HA -0.00 0.20 0.97 -0.75 4.63 5.04 2jmaA16 ASP 2 HB2 -0.00 -0.09 0.10 -0.04 2.71 2.68 2jmaA16 ASP 2 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 2jmaA16 GLU 3 H -0.00 0.33 -0.05 -0.55 8.60 8.33 2jmaA16 GLU 3 HA -0.01 0.13 0.39 -0.75 4.29 4.05 2jmaA16 GLU 3 HB2 -0.00 0.03 -0.05 -0.04 2.09 2.03 2jmaA16 GLU 3 HB3 -0.01 0.01 0.03 -0.04 1.99 1.99 2jmaA16 GLU 3 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 2jmaA16 GLU 3 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2jmaA16 THR 4 H -0.00 0.02 -0.73 -0.55 8.28 7.02 2jmaA16 THR 4 HA -0.00 0.19 0.64 -0.75 4.39 4.46 2jmaA16 THR 4 HB 0.00 -0.02 -0.03 -0.04 4.32 4.23 2jmaA16 THR 4 HG23 0.00 0.02 -0.11 -0.04 1.22 1.08 2jmaA16 GLY 5 H -0.01 0.30 -0.63 -0.55 8.43 7.55 2jmaA16 GLY 5 HA2 -0.01 0.12 0.58 -0.51 4.01 4.20 2jmaA16 GLY 5 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 2jmaA16 LYS 6 H -0.01 0.40 -0.44 -0.55 8.42 7.81 2jmaA16 LYS 6 HA -0.02 0.14 0.65 -0.75 4.32 4.33 2jmaA16 LYS 6 HB2 -0.03 0.06 -0.09 -0.04 1.87 1.77 2jmaA16 LYS 6 HB3 -0.04 -0.12 0.18 -0.04 1.79 1.78 2jmaA16 LYS 6 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 2jmaA16 LYS 6 HG3 -0.02 -0.10 -0.59 -0.04 1.46 0.72 2jmaA16 LYS 6 HD2 -0.03 0.02 -0.13 -0.04 1.69 1.51 2jmaA16 LYS 6 HD3 -0.04 0.06 0.03 -0.04 1.68 1.69 2jmaA16 LYS 6 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2jmaA16 LYS 6 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 2jmaA16 GLU 7 H -0.04 0.18 0.12 -0.55 8.60 8.32 2jmaA16 GLU 7 HA -0.02 0.05 0.59 -0.75 4.29 4.16 2jmaA16 GLU 7 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 2jmaA16 GLU 7 HB3 -0.08 -0.02 0.15 -0.04 1.99 2.01 2jmaA16 GLU 7 HG2 -0.04 0.02 -0.14 -0.04 2.34 2.14 2jmaA16 GLU 7 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 2jmaA16 LEU 8 H -0.01 0.13 0.27 -0.55 8.37 8.22 2jmaA16 LEU 8 HA 0.01 0.20 0.95 -0.75 4.35 4.75 2jmaA16 LEU 8 HB2 0.01 -0.08 0.11 -0.04 1.64 1.64 2jmaA16 LEU 8 HB3 0.01 0.06 0.09 -0.04 1.64 1.77 2jmaA16 LEU 8 HG -0.00 0.16 0.01 -0.04 1.64 1.77 2jmaA16 LEU 8 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2jmaA16 LEU 8 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 2jmaA16 VAL 9 H 0.04 0.87 0.39 -0.55 8.24 9.00 2jmaA16 VAL 9 HA 0.07 0.17 0.99 -0.75 4.13 4.60 2jmaA16 VAL 9 HB 0.14 -0.03 -0.10 -0.04 2.12 2.09 2jmaA16 VAL 9 HG13 0.25 -0.01 -0.41 -0.04 0.97 0.76 2jmaA16 VAL 9 HG23 0.11 -0.02 -0.25 -0.04 0.95 0.75 2jmaA16 LEU 10 H 0.04 0.61 0.35 -0.55 8.37 8.82 2jmaA16 LEU 10 HA 0.01 0.25 1.03 -0.75 4.35 4.88 2jmaA16 LEU 10 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 2jmaA16 LEU 10 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.65 2jmaA16 LEU 10 HG -0.05 0.06 -0.36 -0.04 1.64 1.25 2jmaA16 LEU 10 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 2jmaA16 LEU 10 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 2jmaA16 ALA 11 H 0.00 0.60 0.30 -0.55 8.40 8.75 2jmaA16 ALA 11 HA 0.00 0.27 0.83 -0.75 4.34 4.69 2jmaA16 ALA 11 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2jmaA16 LEU 12 H -0.16 0.68 0.20 -0.55 8.37 8.54 2jmaA16 LEU 12 HA -0.33 0.04 0.46 -0.75 4.35 3.77 2jmaA16 LEU 12 HB2 -0.70 0.03 -0.03 -0.04 1.64 0.90 2jmaA16 LEU 12 HB3 -1.45 -0.02 -0.05 -0.04 1.64 0.08 2jmaA16 LEU 12 HG -0.28 -0.04 -0.08 -0.04 1.64 1.19 2jmaA16 LEU 12 HD13 -0.15 -0.02 -0.37 -0.04 0.93 0.36 2jmaA16 LEU 12 HD23 -0.23 0.02 -0.09 -0.04 0.89 0.56 2jmaA16 TYR 13 H -0.13 0.25 0.00 -0.55 8.29 7.87 2jmaA16 TYR 13 HA -0.04 0.16 0.79 -0.75 4.56 4.72 2jmaA16 TYR 13 HB2 -0.38 0.04 -0.10 -0.04 3.06 2.58 2jmaA16 TYR 13 HB3 -0.14 -0.02 0.12 -0.04 2.98 2.89 2jmaA16 TYR 13 HD2 -0.72 -0.02 -0.03 -0.04 7.15 6.34 2jmaA16 TYR 13 HE2 -0.27 0.19 0.01 -0.04 6.85 6.74 2jmaA16 ASP 14 H 0.19 0.14 0.15 -0.55 8.40 8.34 2jmaA16 ASP 14 HA 0.17 0.10 0.63 -0.75 4.63 4.78 2jmaA16 ASP 14 HB2 0.10 -0.07 0.17 -0.04 2.71 2.87 2jmaA16 ASP 14 HB3 0.12 0.00 0.15 -0.04 2.70 2.93 2jmaA16 TYR 15 H 0.22 0.71 0.35 -0.55 8.29 9.02 2jmaA16 TYR 15 HA 0.10 0.15 0.89 -0.75 4.56 4.95 2jmaA16 TYR 15 HB2 0.07 0.05 -0.16 -0.04 3.06 2.97 2jmaA16 TYR 15 HB3 0.08 -0.05 0.08 -0.04 2.98 3.04 2jmaA16 TYR 15 HD2 -0.08 0.07 0.03 -0.04 7.15 7.13 2jmaA16 TYR 15 HE2 0.08 0.01 0.02 -0.04 6.85 6.92 2jmaA16 GLN 16 H -0.58 0.22 0.13 -0.55 8.47 7.70 2jmaA16 GLN 16 HA -0.22 0.09 0.94 -0.75 4.36 4.42 2jmaA16 GLN 16 HB2 -0.14 -0.04 0.03 -0.04 2.15 1.96 2jmaA16 GLN 16 HB3 -0.17 0.10 -0.05 -0.04 2.02 1.86 2jmaA16 GLN 16 HG2 -0.05 -0.01 -0.07 -0.04 2.40 2.23 2jmaA16 GLN 16 HG3 -0.05 0.01 -0.02 -0.04 2.39 2.28 2jmaA16 GLN 16 HE21 -0.10 0.17 -0.09 -0.04 6.97 6.91 2jmaA16 GLN 16 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.58 2jmaA16 GLU 17 H -0.18 0.08 -0.06 -0.55 8.60 7.90 2jmaA16 GLU 17 HA -0.10 0.01 0.29 -0.75 4.29 3.73 2jmaA16 GLU 17 HB2 0.05 0.08 -0.26 -0.04 2.09 1.92 2jmaA16 GLU 17 HB3 0.02 -0.12 -0.42 -0.04 1.99 1.43 2jmaA16 GLU 17 HG2 -0.03 0.00 -0.24 -0.04 2.34 2.03 2jmaA16 GLU 17 HG3 0.01 0.12 -0.19 -0.04 2.34 2.24 2jmaA16 LYS 18 H 0.05 -0.00 0.20 -0.55 8.42 8.11 2jmaA16 LYS 18 HA -0.02 0.23 0.86 -0.75 4.32 4.64 2jmaA16 LYS 18 HB2 0.04 -0.07 0.08 -0.04 1.87 1.87 2jmaA16 LYS 18 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 2jmaA16 LYS 18 HG2 0.01 0.05 -0.05 -0.04 1.46 1.44 2jmaA16 LYS 18 HG3 0.07 0.05 0.01 -0.04 1.46 1.56 2jmaA16 LYS 18 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.74 2jmaA16 LYS 18 HD3 0.17 0.01 0.00 -0.04 1.68 1.82 2jmaA16 LYS 18 HE2 0.38 -0.01 -0.01 -0.04 2.99 3.31 2jmaA16 LYS 18 HE3 0.54 0.01 0.01 -0.04 2.99 3.51 2jmaA16 SER 19 H 0.00 -0.04 0.17 -0.55 8.46 8.05 2jmaA16 SER 19 HA -0.02 0.33 0.92 -0.75 4.49 4.96 2jmaA16 SER 19 HB2 -0.06 0.09 0.14 -0.04 3.95 4.07 2jmaA16 SER 19 HB3 -0.08 0.03 -0.03 -0.04 3.93 3.81 2jmaA16 PRO 20 HA 0.01 0.14 0.40 -0.51 4.44 4.49 2jmaA16 PRO 20 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2jmaA16 PRO 20 HB3 0.00 0.06 0.14 -0.04 2.02 2.19 2jmaA16 PRO 20 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 2jmaA16 PRO 20 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 2jmaA16 PRO 20 HD2 -0.03 0.09 0.19 -0.04 3.68 3.88 2jmaA16 PRO 20 HD3 -0.02 0.18 0.24 -0.04 3.65 4.01 2jmaA16 ALA 21 H -0.02 -0.03 -0.66 -0.55 8.40 7.14 2jmaA16 ALA 21 HA 0.09 0.25 0.76 -0.75 4.34 4.68 2jmaA16 ALA 21 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.32 2jmaA16 GLU 22 H 0.06 0.46 -0.22 -0.55 8.60 8.35 2jmaA16 GLU 22 HA 0.27 0.14 1.10 -0.75 4.29 5.05 2jmaA16 GLU 22 HB2 0.10 -0.07 0.21 -0.04 2.09 2.29 2jmaA16 GLU 22 HB3 0.31 0.08 0.10 -0.04 1.99 2.43 2jmaA16 GLU 22 HG2 0.50 0.08 0.01 -0.04 2.34 2.89 2jmaA16 GLU 22 HG3 0.09 0.06 -0.13 -0.04 2.34 2.31 2jmaA16 VAL 23 H 0.29 0.56 0.12 -0.55 8.24 8.67 2jmaA16 VAL 23 HA 0.10 0.17 0.79 -0.75 4.13 4.43 2jmaA16 VAL 23 HB 0.10 0.06 -0.18 -0.04 2.12 2.06 2jmaA16 VAL 23 HG13 0.07 0.02 -0.60 -0.04 0.97 0.42 2jmaA16 VAL 23 HG23 0.13 0.02 -0.38 -0.04 0.95 0.69 2jmaA16 THR 24 H 0.07 0.15 0.10 -0.55 8.28 8.05 2jmaA16 THR 24 HA 0.06 0.14 0.63 -0.75 4.39 4.46 2jmaA16 THR 24 HB 0.03 -0.02 0.16 -0.04 4.32 4.45 2jmaA16 THR 24 HG23 0.02 0.10 -0.01 -0.04 1.22 1.28 2jmaA16 MET 25 H 0.18 0.45 0.32 -0.55 8.47 8.86 2jmaA16 MET 25 HA 0.10 0.16 0.83 -0.75 4.52 4.85 2jmaA16 MET 25 HB2 0.11 -0.00 0.02 -0.04 2.15 2.24 2jmaA16 MET 25 HB3 0.15 0.02 -0.22 -0.04 2.03 1.94 2jmaA16 MET 25 HG2 0.30 -0.02 -0.01 -0.04 2.63 2.86 2jmaA16 MET 25 HG3 0.23 -0.01 -0.16 -0.04 2.56 2.58 2jmaA16 MET 25 HE3 0.10 -0.01 -0.20 -0.04 2.10 1.95 2jmaA16 LYS 26 H 0.08 0.20 0.15 -0.55 8.42 8.28 2jmaA16 LYS 26 HA 0.09 0.09 0.94 -0.75 4.32 4.69 2jmaA16 LYS 26 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.84 2jmaA16 LYS 26 HB3 0.04 0.13 -0.07 -0.04 1.79 1.85 2jmaA16 LYS 26 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 2jmaA16 LYS 26 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 2jmaA16 LYS 26 HD2 0.06 0.08 -0.74 -0.04 1.69 1.04 2jmaA16 LYS 26 HD3 0.04 -0.01 -0.21 -0.04 1.68 1.46 2jmaA16 LYS 26 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 2jmaA16 LYS 26 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 2jmaA16 LYS 27 H 0.06 0.07 -0.03 -0.55 8.42 7.96 2jmaA16 LYS 27 HA 0.00 0.22 0.21 -0.75 4.32 3.99 2jmaA16 LYS 27 HB2 0.01 -0.01 -0.17 -0.04 1.87 1.66 2jmaA16 LYS 27 HB3 0.03 -0.08 0.08 -0.04 1.79 1.78 2jmaA16 LYS 27 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2jmaA16 LYS 27 HG3 -0.01 -0.01 -0.40 -0.04 1.46 0.99 2jmaA16 LYS 27 HD2 -0.08 0.09 0.07 -0.04 1.69 1.73 2jmaA16 LYS 27 HD3 -0.12 0.45 0.03 -0.04 1.68 2.01 2jmaA16 LYS 27 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.81 2jmaA16 LYS 27 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2jmaA16 GLY 28 H -0.02 0.56 0.33 -0.55 8.43 8.75 2jmaA16 GLY 28 HA2 -0.01 0.00 0.35 -0.51 4.01 3.83 2jmaA16 GLY 28 HA3 -0.00 0.15 0.77 -0.51 4.01 4.41 2jmaA16 ASP 29 H 0.01 0.31 0.08 -0.55 8.40 8.25 2jmaA16 ASP 29 HA 0.02 0.14 0.76 -0.75 4.63 4.79 2jmaA16 ASP 29 HB2 0.04 0.24 0.13 -0.04 2.71 3.08 2jmaA16 ASP 29 HB3 0.04 -0.05 -0.07 -0.04 2.70 2.58 2jmaA16 ILE 30 H 0.02 0.16 0.19 -0.55 8.25 8.07 2jmaA16 ILE 30 HA 0.02 0.25 1.09 -0.75 4.18 4.79 2jmaA16 ILE 30 HB 0.01 -0.05 0.21 -0.04 1.89 2.02 2jmaA16 ILE 30 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 2jmaA16 ILE 30 HG13 0.01 0.04 -0.02 -0.04 1.21 1.19 2jmaA16 ILE 30 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2jmaA16 ILE 30 HD13 0.01 -0.02 -0.29 -0.04 0.88 0.53 2jmaA16 LEU 31 H 0.04 0.65 0.32 -0.55 8.37 8.82 2jmaA16 LEU 31 HA 0.03 0.21 0.83 -0.75 4.35 4.68 2jmaA16 LEU 31 HB2 0.07 0.00 -0.09 -0.04 1.64 1.58 2jmaA16 LEU 31 HB3 0.06 -0.01 -0.16 -0.04 1.64 1.50 2jmaA16 LEU 31 HG 0.08 0.00 -0.21 -0.04 1.64 1.47 2jmaA16 LEU 31 HD13 0.06 0.03 -0.27 -0.04 0.93 0.71 2jmaA16 LEU 31 HD23 0.06 0.02 -0.35 -0.04 0.89 0.57 2jmaA16 THR 32 H 0.02 0.38 0.26 -0.55 8.28 8.39 2jmaA16 THR 32 HA 0.00 0.17 0.91 -0.75 4.39 4.73 2jmaA16 THR 32 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 2jmaA16 THR 32 HG23 -0.02 0.11 -0.15 -0.04 1.22 1.12 2jmaA16 LEU 33 H -0.02 0.75 0.25 -0.55 8.37 8.80 2jmaA16 LEU 33 HA -0.04 0.06 0.57 -0.75 4.35 4.18 2jmaA16 LEU 33 HB2 -0.08 0.28 0.10 -0.04 1.64 1.90 2jmaA16 LEU 33 HB3 -0.18 -0.06 -0.13 -0.04 1.64 1.23 2jmaA16 LEU 33 HG 0.02 -0.03 -0.21 -0.04 1.64 1.37 2jmaA16 LEU 33 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.28 2jmaA16 LEU 33 HD23 -0.18 -0.01 -0.18 -0.04 0.89 0.48 2jmaA16 LEU 34 H -0.11 0.67 0.43 -0.55 8.37 8.82 2jmaA16 LEU 34 HA -0.08 0.18 0.88 -0.75 4.35 4.58 2jmaA16 LEU 34 HB2 -0.13 -0.02 -0.06 -0.04 1.64 1.39 2jmaA16 LEU 34 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.46 2jmaA16 LEU 34 HG -0.06 0.07 -0.18 -0.04 1.64 1.42 2jmaA16 LEU 34 HD13 -0.06 -0.01 -0.30 -0.04 0.93 0.51 2jmaA16 LEU 34 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.51 2jmaA16 ASN 35 H -0.16 0.41 0.30 -0.55 8.53 8.53 2jmaA16 ASN 35 HA -0.13 0.12 0.67 -0.75 4.76 4.67 2jmaA16 ASN 35 HB2 -0.07 0.17 -0.16 -0.04 2.88 2.78 2jmaA16 ASN 35 HB3 -0.12 -0.05 0.10 -0.04 2.79 2.68 2jmaA16 ASN 35 HD21 0.01 0.08 0.01 -0.04 7.03 7.09 2jmaA16 ASN 35 HD22 0.04 -0.00 0.02 -0.04 7.74 7.76 2jmaA16 SER 36 H -0.22 0.23 0.09 -0.55 8.46 8.01 2jmaA16 SER 36 HA -0.47 0.20 0.97 -0.75 4.49 4.44 2jmaA16 SER 36 HB2 -1.28 0.09 0.18 -0.04 3.95 2.90 2jmaA16 SER 36 HB3 -1.65 0.01 -0.05 -0.04 3.93 2.19 2jmaA16 THR 37 H -0.01 0.08 -0.00 -0.55 8.28 7.81 2jmaA16 THR 37 HA 0.03 0.14 0.45 -0.75 4.39 4.25 2jmaA16 THR 37 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 2jmaA16 THR 37 HG23 0.10 -0.00 -0.12 -0.04 1.22 1.16 2jmaA16 ASN 38 H 0.23 0.03 -0.39 -0.55 8.53 7.85 2jmaA16 ASN 38 HA 0.20 0.13 0.78 -0.75 4.76 5.12 2jmaA16 ASN 38 HB2 0.29 -0.02 0.04 -0.04 2.88 3.15 2jmaA16 ASN 38 HB3 0.47 0.64 0.22 -0.04 2.79 4.08 2jmaA16 ASN 38 HD21 0.19 0.06 -0.00 -0.04 7.03 7.24 2jmaA16 ASN 38 HD22 0.28 0.01 0.01 -0.04 7.74 7.99 2jmaA16 LYS 39 H 0.18 0.12 0.18 -0.55 8.42 8.35 2jmaA16 LYS 39 HA 0.25 0.23 0.50 -0.75 4.32 4.54 2jmaA16 LYS 39 HB2 0.09 -0.06 0.13 -0.04 1.87 1.99 2jmaA16 LYS 39 HB3 0.06 0.04 0.05 -0.04 1.79 1.90 2jmaA16 LYS 39 HG2 0.11 0.05 0.01 -0.04 1.46 1.58 2jmaA16 LYS 39 HG3 0.13 0.03 -0.01 -0.04 1.46 1.57 2jmaA16 LYS 39 HD2 0.07 -0.04 0.05 -0.04 1.69 1.73 2jmaA16 LYS 39 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 2jmaA16 LYS 39 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 2jmaA16 LYS 39 HE3 0.07 0.04 0.03 -0.04 2.99 3.09 2jmaA16 ASP 40 H 0.14 -0.02 -0.01 -0.55 8.40 7.97 2jmaA16 ASP 40 HA -0.27 0.24 0.89 -0.75 4.63 4.74 2jmaA16 ASP 40 HB2 0.06 -0.01 0.05 -0.04 2.71 2.77 2jmaA16 ASP 40 HB3 -0.38 0.00 0.08 -0.04 2.70 2.36 2jmaA16 TRP 41 H 0.28 -0.00 -0.13 -0.55 7.97 7.57 2jmaA16 TRP 41 HA 0.03 0.25 1.00 -0.75 4.62 5.15 2jmaA16 TRP 41 HB2 0.15 -0.07 0.03 -0.04 3.23 3.30 2jmaA16 TRP 41 HB3 0.28 0.05 -0.10 -0.04 3.23 3.42 2jmaA16 TRP 41 HD1 0.00 -0.08 -0.13 -0.04 7.22 6.97 2jmaA16 TRP 41 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.07 2jmaA16 TRP 41 HE3 0.06 0.02 -0.38 -0.04 7.59 7.24 2jmaA16 TRP 41 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.34 2jmaA16 TRP 41 HZ3 -0.05 0.05 -0.15 -0.04 7.13 6.93 2jmaA16 TRP 41 HH2 0.04 0.02 -0.04 -0.04 7.19 7.17 2jmaA16 TRP 42 H 0.36 0.80 0.26 -0.55 7.97 8.85 2jmaA16 TRP 42 HA 0.11 0.19 1.10 -0.75 4.62 5.28 2jmaA16 TRP 42 HB2 0.02 0.00 -0.06 -0.04 3.23 3.15 2jmaA16 TRP 42 HB3 -0.00 0.03 -0.10 -0.04 3.23 3.12 2jmaA16 TRP 42 HD1 0.11 0.24 -0.46 -0.04 7.22 7.06 2jmaA16 TRP 42 HE1 0.04 0.29 0.05 -0.04 10.20 10.54 2jmaA16 TRP 42 HE3 -0.00 -0.04 -0.17 -0.04 7.59 7.33 2jmaA16 TRP 42 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 2jmaA16 TRP 42 HZ3 -0.01 -0.09 -0.18 -0.04 7.13 6.82 2jmaA16 TRP 42 HH2 -0.00 -0.03 -0.02 -0.04 7.19 7.10 2jmaA16 LYS 43 H -0.06 0.67 0.37 -0.55 8.42 8.85 2jmaA16 LYS 43 HA -0.61 0.20 0.75 -0.75 4.32 3.91 2jmaA16 LYS 43 HB2 -1.17 -0.03 0.08 -0.04 1.87 0.71 2jmaA16 LYS 43 HB3 -0.33 -0.16 0.27 -0.04 1.79 1.53 2jmaA16 LYS 43 HG2 -0.29 0.06 -0.19 -0.04 1.46 1.01 2jmaA16 LYS 43 HG3 -0.75 0.01 -0.11 -0.04 1.46 0.57 2jmaA16 LYS 43 HD2 -0.19 -0.03 -0.06 -0.04 1.69 1.36 2jmaA16 LYS 43 HD3 -0.15 -0.03 -0.13 -0.04 1.68 1.33 2jmaA16 LYS 43 HE2 0.00 0.00 -0.09 -0.04 2.99 2.87 2jmaA16 LYS 43 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.85 2jmaA16 VAL 44 H -0.09 0.82 0.47 -0.55 8.24 8.88 2jmaA16 VAL 44 HA -0.03 0.27 1.02 -0.75 4.13 4.63 2jmaA16 VAL 44 HB 0.04 -0.10 -0.01 -0.04 2.12 2.01 2jmaA16 VAL 44 HG13 0.10 -0.03 -0.47 -0.04 0.97 0.54 2jmaA16 VAL 44 HG23 0.08 0.01 -0.21 -0.04 0.95 0.79 2jmaA16 GLU 45 H 0.01 0.35 0.27 -0.55 8.60 8.68 2jmaA16 GLU 45 HA 0.01 0.35 1.03 -0.75 4.29 4.94 2jmaA16 GLU 45 HB2 -0.01 0.01 -0.18 -0.04 2.09 1.86 2jmaA16 GLU 45 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 2jmaA16 GLU 45 HG2 0.01 -0.09 -0.59 -0.04 2.34 1.63 2jmaA16 GLU 45 HG3 0.01 0.04 -0.47 -0.04 2.34 1.88 2jmaA16 VAL 46 H 0.03 0.83 0.24 -0.55 8.24 8.78 2jmaA16 VAL 46 HA 0.03 0.17 0.97 -0.75 4.13 4.55 2jmaA16 VAL 46 HB 0.04 -0.03 0.04 -0.04 2.12 2.12 2jmaA16 VAL 46 HG13 0.05 0.01 -0.00 -0.04 0.97 0.98 2jmaA16 VAL 46 HG23 0.06 0.07 -0.06 -0.04 0.95 0.98 2jmaA16 ASN 47 H 0.02 0.26 0.06 -0.55 8.53 8.32 2jmaA16 ASN 47 HA 0.01 0.06 0.41 -0.75 4.76 4.49 2jmaA16 ASN 47 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 2jmaA16 ASN 47 HB3 0.02 0.00 -0.03 -0.04 2.79 2.74 2jmaA16 ASN 47 HD21 0.03 -0.06 -0.20 -0.04 7.03 6.76 2jmaA16 ASN 47 HD22 0.02 -0.01 0.03 -0.04 7.74 7.75 2jmaA16 ASP 48 H 0.02 0.61 0.56 -0.55 8.40 9.04 2jmaA16 ASP 48 HA 0.01 0.08 0.39 -0.75 4.63 4.35 2jmaA16 ASP 48 HB2 0.01 0.10 -0.16 -0.04 2.71 2.61 2jmaA16 ASP 48 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.61 2jmaA16 ARG 49 H 0.02 0.43 0.36 -0.55 8.46 8.71 2jmaA16 ARG 49 HA 0.02 0.13 0.70 -0.75 4.34 4.44 2jmaA16 ARG 49 HB2 0.04 0.02 0.25 -0.04 1.90 2.17 2jmaA16 ARG 49 HB3 0.04 0.05 0.05 -0.04 1.80 1.89 2jmaA16 ARG 49 HG2 0.02 -0.05 0.10 -0.04 1.67 1.70 2jmaA16 ARG 49 HG3 0.03 -0.01 0.08 -0.04 1.67 1.72 2jmaA16 ARG 49 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2jmaA16 ARG 49 HD3 0.02 0.05 0.06 -0.04 3.22 3.31 2jmaA16 GLN 50 H 0.03 0.21 0.23 -0.55 8.47 8.39 2jmaA16 GLN 50 HA 0.01 0.27 1.13 -0.75 4.36 5.01 2jmaA16 GLN 50 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 2jmaA16 GLN 50 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2jmaA16 GLN 50 HG2 -0.01 0.02 -0.15 -0.04 2.40 2.22 2jmaA16 GLN 50 HG3 0.00 0.03 -0.27 -0.04 2.39 2.11 2jmaA16 GLN 50 HE21 -0.00 -0.00 -0.13 -0.04 6.97 6.79 2jmaA16 GLN 50 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 2jmaA16 GLY 51 H -0.01 0.73 0.33 -0.55 8.43 8.93 2jmaA16 GLY 51 HA2 0.11 0.05 0.25 -0.51 4.01 3.92 2jmaA16 GLY 51 HA3 0.14 0.07 0.12 -0.51 4.01 3.83 2jmaA16 PHE 52 H 0.42 0.64 0.38 -0.55 8.34 9.22 2jmaA16 PHE 52 HA 0.19 0.25 0.90 -0.75 4.62 5.20 2jmaA16 PHE 52 HB2 0.04 0.09 0.13 -0.04 3.15 3.37 2jmaA16 PHE 52 HB3 0.32 -0.06 -0.07 -0.04 3.06 3.21 2jmaA16 PHE 52 HD2 0.14 0.12 -0.14 -0.04 7.28 7.37 2jmaA16 PHE 52 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.32 2jmaA16 PHE 52 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 2jmaA16 VAL 53 H 0.35 0.66 0.35 -0.55 8.24 9.05 2jmaA16 VAL 53 HA 0.02 0.14 0.69 -0.75 4.13 4.22 2jmaA16 VAL 53 HB -0.16 0.03 0.03 -0.04 2.12 1.98 2jmaA16 VAL 53 HG13 0.20 0.04 -0.30 -0.04 0.97 0.87 2jmaA16 VAL 53 HG23 0.08 0.05 -0.23 -0.04 0.95 0.81 2jmaA16 PRO 54 HA -1.10 0.26 0.65 -0.51 4.44 3.74 2jmaA16 PRO 54 HB2 -0.62 -0.07 0.09 -0.04 2.28 1.63 2jmaA16 PRO 54 HB3 -0.82 0.07 0.13 -0.04 2.02 1.36 2jmaA16 PRO 54 HG2 -1.85 0.07 0.06 -0.04 2.03 0.28 2jmaA16 PRO 54 HG3 -1.29 0.06 0.08 -0.04 2.03 0.84 2jmaA16 PRO 54 HD2 -1.07 0.13 0.16 -0.04 3.68 2.85 2jmaA16 PRO 54 HD3 -1.54 0.15 0.18 -0.04 3.65 2.40 2jmaA16 ALA 55 H -0.58 0.75 0.15 -0.55 8.40 8.18 2jmaA16 ALA 55 HA -0.82 0.07 0.30 -0.75 4.34 3.14 2jmaA16 ALA 55 HB3 -1.25 0.02 -0.15 -0.04 1.41 -0.02 2jmaA16 ALA 56 H -0.33 0.07 -0.29 -0.55 8.40 7.30 2jmaA16 ALA 56 HA -0.18 0.19 0.53 -0.75 4.34 4.13 2jmaA16 ALA 56 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 2jmaA16 TYR 57 H -0.02 0.39 -0.66 -0.55 8.29 7.45 2jmaA16 TYR 57 HA 0.15 0.13 0.73 -0.75 4.56 4.82 2jmaA16 TYR 57 HB2 -0.18 0.21 0.06 -0.04 3.06 3.11 2jmaA16 TYR 57 HB3 0.01 -0.05 0.10 -0.04 2.98 3.00 2jmaA16 TYR 57 HD2 0.01 -0.06 -0.32 -0.04 7.15 6.73 2jmaA16 TYR 57 HE2 -0.04 0.10 -0.07 -0.04 6.85 6.80 2jmaA16 VAL 58 H -0.13 0.33 -0.38 -0.55 8.24 7.51 2jmaA16 VAL 58 HA -0.02 0.38 1.02 -0.75 4.13 4.76 2jmaA16 VAL 58 HB -0.02 0.01 -0.20 -0.04 2.12 1.87 2jmaA16 VAL 58 HG13 0.20 -0.01 -0.29 -0.04 0.97 0.83 2jmaA16 VAL 58 HG23 0.09 -0.02 -0.27 -0.04 0.95 0.71 2jmaA16 LYS 59 H 0.02 0.39 0.29 -0.55 8.42 8.56 2jmaA16 LYS 59 HA 0.03 0.18 0.89 -0.75 4.32 4.67 2jmaA16 LYS 59 HB2 -0.05 0.07 -0.09 -0.04 1.87 1.76 2jmaA16 LYS 59 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2jmaA16 LYS 59 HG2 0.03 0.17 -0.34 -0.04 1.46 1.27 2jmaA16 LYS 59 HG3 -0.00 -0.01 -0.00 -0.04 1.46 1.41 2jmaA16 LYS 59 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.57 2jmaA16 LYS 59 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 2jmaA16 LYS 59 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.80 2jmaA16 LYS 59 HE3 0.01 -0.09 -0.43 -0.04 2.99 2.44 2jmaA16 LYS 60 H 0.15 0.18 0.12 -0.55 8.42 8.31 2jmaA16 LYS 60 HA 0.12 0.06 0.51 -0.75 4.32 4.26 2jmaA16 LYS 60 HB2 0.12 -0.01 0.18 -0.04 1.87 2.12 2jmaA16 LYS 60 HB3 0.06 0.06 -0.01 -0.04 1.79 1.86 2jmaA16 LYS 60 HG2 0.06 0.04 0.02 -0.04 1.46 1.54 2jmaA16 LYS 60 HG3 0.03 0.00 0.04 -0.04 1.46 1.48 2jmaA16 LYS 60 HD2 0.10 -0.01 -0.06 -0.04 1.69 1.67 2jmaA16 LYS 60 HD3 0.42 -0.02 0.02 -0.04 1.68 2.05 2jmaA16 LYS 60 HE2 -0.57 -0.01 -0.04 -0.04 2.99 2.33 2jmaA16 LYS 60 HE3 0.15 0.02 -0.01 -0.04 2.99 3.11 2jmaA16 LEU 61 H 0.05 0.63 0.49 -0.55 8.37 8.99 2jmaA16 LEU 61 HA 0.02 0.13 0.66 -0.75 4.35 4.40 2jmaA16 LEU 61 HB2 0.02 0.09 -0.11 -0.04 1.64 1.60 2jmaA16 LEU 61 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2jmaA16 LEU 61 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 2jmaA16 LEU 61 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.61 2jmaA16 LEU 61 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 2jmaA16 ASP 62 H 0.02 0.10 -0.12 -0.55 8.40 7.85 2jmaA16 ASP 62 HA 0.00 0.24 0.61 -0.75 4.63 4.74 2jmaA16 ASP 62 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.68 2jmaA16 ASP 62 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.73