============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 9 1.040 -0.936 2.098 -7.701 -99.200 -91.000 TRP6 9 1.020 -1.026 1.364 -9.978 -99.200 -91.000 HIS 16 0.900 -0.801 2.045 2.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2e1xA12 ARG 23 HA -0.00 -0.02 0.20 -0.75 4.34 3.76 2e1xA12 ARG 23 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 2e1xA12 ARG 23 HB3 0.00 -0.04 0.08 -0.04 1.80 1.80 2e1xA12 ARG 23 HG2 0.00 0.00 -0.12 -0.04 1.67 1.51 2e1xA12 ARG 23 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.64 2e1xA12 ARG 23 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2e1xA12 ARG 23 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2e1xA12 ALA 24 H 0.00 0.23 0.10 -0.55 8.40 8.18 2e1xA12 ALA 24 HA -0.01 0.08 0.38 -0.75 4.34 4.04 2e1xA12 ALA 24 HB3 -0.00 -0.02 -0.23 -0.04 1.41 1.12 2e1xA12 PRO 25 HA 0.01 0.16 0.43 -0.51 4.44 4.53 2e1xA12 PRO 25 HB2 0.01 -0.17 0.28 -0.04 2.28 2.36 2e1xA12 PRO 25 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 2e1xA12 PRO 25 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.98 2e1xA12 PRO 25 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 2e1xA12 PRO 25 HD2 -0.01 0.21 0.02 -0.04 3.68 3.86 2e1xA12 PRO 25 HD3 -0.01 0.17 0.10 -0.04 3.65 3.87 2e1xA12 ARG 26 H 0.01 0.57 -0.67 -0.55 8.46 7.82 2e1xA12 ARG 26 HA 0.03 0.06 0.29 -0.75 4.34 3.97 2e1xA12 ARG 26 HB2 0.04 -0.05 -0.58 -0.04 1.90 1.27 2e1xA12 ARG 26 HB3 0.06 -0.10 0.20 -0.04 1.80 1.93 2e1xA12 ARG 26 HG2 0.03 0.04 0.03 -0.04 1.67 1.73 2e1xA12 ARG 26 HG3 0.04 -0.01 -0.03 -0.04 1.67 1.63 2e1xA12 ARG 26 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.16 2e1xA12 ARG 26 HD3 0.06 0.04 -0.09 -0.04 3.22 3.18 2e1xA12 ARG 27 H 0.05 0.27 0.43 -0.55 8.46 8.66 2e1xA12 ARG 27 HA -0.01 0.19 0.80 -0.75 4.34 4.56 2e1xA12 ARG 27 HB2 0.14 -0.12 0.10 -0.04 1.90 1.98 2e1xA12 ARG 27 HB3 0.02 0.10 -0.01 -0.04 1.80 1.87 2e1xA12 ARG 27 HG2 0.19 0.06 -0.01 -0.04 1.67 1.87 2e1xA12 ARG 27 HG3 0.13 -0.04 -0.23 -0.04 1.67 1.49 2e1xA12 ARG 27 HD2 0.60 -0.09 -0.00 -0.04 3.22 3.69 2e1xA12 ARG 27 HD3 0.40 0.03 -0.02 -0.04 3.22 3.59 2e1xA12 GLN 28 H 0.02 0.19 0.09 -0.55 8.47 8.23 2e1xA12 GLN 28 HA -0.01 -0.16 0.43 -0.75 4.36 3.86 2e1xA12 GLN 28 HB2 -0.03 -0.07 -0.51 -0.04 2.15 1.50 2e1xA12 GLN 28 HB3 -0.06 0.29 0.37 -0.04 2.02 2.57 2e1xA12 GLN 28 HG2 -0.03 -0.04 -0.08 -0.04 2.40 2.20 2e1xA12 GLN 28 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.28 2e1xA12 GLN 28 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.85 2e1xA12 GLN 28 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 2e1xA12 GLY 29 H 0.02 -0.14 0.20 -0.55 8.43 7.96 2e1xA12 GLY 29 HA2 0.05 0.16 0.38 -0.51 4.01 4.08 2e1xA12 GLY 29 HA3 -0.02 0.14 0.42 -0.51 4.01 4.04 2e1xA12 CYS 30 H 0.15 0.12 0.25 -0.55 8.50 8.48 2e1xA12 CYS 30 HA 0.30 -0.13 0.61 -0.75 4.58 4.60 2e1xA12 CYS 30 HB2 0.12 -0.15 0.21 -0.04 2.97 3.12 2e1xA12 CYS 30 HB3 0.14 -0.12 0.11 -0.04 2.97 3.05 2e1xA12 TRP 31 H 0.62 0.03 0.22 -0.55 7.97 8.29 2e1xA12 TRP 31 HA 0.01 0.27 0.63 -0.75 4.62 4.78 2e1xA12 TRP 31 HB2 -0.00 -0.03 0.08 -0.04 3.23 3.24 2e1xA12 TRP 31 HB3 0.00 0.10 0.15 -0.04 3.23 3.44 2e1xA12 TRP 31 HD1 0.01 -0.44 0.25 -0.04 7.22 6.99 2e1xA12 TRP 31 HE1 0.01 -0.06 0.04 -0.04 10.20 10.15 2e1xA12 TRP 31 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 2e1xA12 TRP 31 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 2e1xA12 TRP 31 HZ3 0.00 0.02 0.01 -0.04 7.13 7.12 2e1xA12 TRP 31 HH2 0.00 0.02 0.00 -0.04 7.19 7.18 2e1xA12 LYS 32 H 0.18 -0.30 -0.19 -0.55 8.42 7.55 2e1xA12 LYS 32 HA 0.08 0.22 0.52 -0.75 4.32 4.38 2e1xA12 LYS 32 HB2 0.05 0.08 0.06 -0.04 1.87 2.02 2e1xA12 LYS 32 HB3 0.10 0.16 -0.11 -0.04 1.79 1.89 2e1xA12 LYS 32 HG2 0.06 0.09 -0.12 -0.04 1.46 1.45 2e1xA12 LYS 32 HG3 0.15 -0.37 -0.11 -0.04 1.46 1.09 2e1xA12 LYS 32 HD2 0.03 0.07 -0.54 -0.04 1.69 1.22 2e1xA12 LYS 32 HD3 0.01 0.18 -0.14 -0.04 1.68 1.69 2e1xA12 LYS 32 HE2 0.04 -0.16 -0.05 -0.04 2.99 2.77 2e1xA12 LYS 32 HE3 -0.01 -0.06 -0.18 -0.04 2.99 2.70 2e1xA12 CYS 33 H 0.09 -0.26 0.00 -0.55 8.50 7.78 2e1xA12 CYS 33 HA 0.03 0.30 0.74 -0.75 4.58 4.89 2e1xA12 CYS 33 HB2 -0.02 0.12 -0.01 -0.04 2.97 3.02 2e1xA12 CYS 33 HB3 0.01 -0.17 0.04 -0.04 2.97 2.80 2e1xA12 GLY 34 H 0.07 -0.09 0.01 -0.55 8.43 7.88 2e1xA12 GLY 34 HA2 0.03 0.05 0.23 -0.51 4.01 3.81 2e1xA12 GLY 34 HA3 0.03 0.21 0.55 -0.51 4.01 4.30 2e1xA12 LYS 35 H 0.11 -0.09 0.07 -0.55 8.42 7.96 2e1xA12 LYS 35 HA 0.02 0.18 0.73 -0.75 4.32 4.49 2e1xA12 LYS 35 HB2 0.27 -0.11 -0.15 -0.04 1.87 1.84 2e1xA12 LYS 35 HB3 0.02 0.09 -0.02 -0.04 1.79 1.84 2e1xA12 LYS 35 HG2 0.04 0.25 -0.02 -0.04 1.46 1.70 2e1xA12 LYS 35 HG3 0.08 0.02 -0.81 -0.04 1.46 0.71 2e1xA12 LYS 35 HD2 0.07 -0.00 -0.11 -0.04 1.69 1.61 2e1xA12 LYS 35 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.61 2e1xA12 LYS 35 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 2e1xA12 LYS 35 HE3 0.03 0.07 -0.01 -0.04 2.99 3.04 2e1xA12 THR 36 H -0.04 0.20 0.16 -0.55 8.28 8.06 2e1xA12 THR 36 HA -0.04 -0.07 0.75 -0.75 4.39 4.28 2e1xA12 THR 36 HB -0.04 -0.01 0.13 -0.04 4.32 4.35 2e1xA12 THR 36 HG23 -0.03 0.03 0.00 -0.04 1.22 1.19 2e1xA12 GLY 37 H -0.08 0.02 0.28 -0.55 8.43 8.11 2e1xA12 GLY 37 HA2 -0.10 0.02 0.34 -0.51 4.01 3.77 2e1xA12 GLY 37 HA3 -0.28 0.26 0.89 -0.51 4.01 4.38 2e1xA12 HIS 38 H -0.02 0.08 0.19 -0.55 8.41 8.12 2e1xA12 HIS 38 HA 0.04 0.07 0.34 -0.75 4.63 4.33 2e1xA12 HIS 38 HB2 0.04 -0.08 -0.01 -0.04 3.26 3.16 2e1xA12 HIS 38 HB3 0.03 0.38 0.06 -0.04 3.20 3.62 2e1xA12 HIS 38 HD2 0.05 -0.10 -0.24 -0.04 6.97 6.63 2e1xA12 HIS 38 HE1 0.02 0.05 -0.15 -0.04 7.75 7.63 2e1xA12 VAL 39 H 0.15 0.13 0.14 -0.55 8.24 8.12 2e1xA12 VAL 39 HA 0.24 0.23 0.72 -0.75 4.13 4.57 2e1xA12 VAL 39 HB 0.42 0.02 0.16 -0.04 2.12 2.68 2e1xA12 VAL 39 HG13 0.17 0.08 -0.40 -0.04 0.97 0.78 2e1xA12 VAL 39 HG23 0.13 -0.03 0.03 -0.04 0.95 1.04 2e1xA12 MET 40 H 0.46 0.26 0.24 -0.55 8.47 8.89 2e1xA12 MET 40 HA -0.00 0.14 0.47 -0.75 4.52 4.38 2e1xA12 MET 40 HB2 0.10 -0.24 0.20 -0.04 2.15 2.17 2e1xA12 MET 40 HB3 -0.59 0.08 0.14 -0.04 2.03 1.61 2e1xA12 MET 40 HG2 -0.23 0.07 0.02 -0.04 2.63 2.45 2e1xA12 MET 40 HG3 -0.10 0.03 0.09 -0.04 2.56 2.55 2e1xA12 MET 40 HE3 -0.18 0.02 0.00 -0.04 2.10 1.90 2e1xA12 ALA 41 H 0.05 -0.12 -0.45 -0.55 8.40 7.33 2e1xA12 ALA 41 HA -0.08 0.21 0.62 -0.75 4.34 4.34 2e1xA12 ALA 41 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 2e1xA12 LYS 42 H 0.04 -0.14 -0.11 -0.55 8.42 7.65 2e1xA12 LYS 42 HA 0.00 0.29 0.86 -0.75 4.32 4.72 2e1xA12 LYS 42 HB2 0.04 0.08 0.11 -0.04 1.87 2.06 2e1xA12 LYS 42 HB3 0.04 -0.01 -0.10 -0.04 1.79 1.67 2e1xA12 LYS 42 HG2 0.10 -0.08 0.06 -0.04 1.46 1.50 2e1xA12 LYS 42 HG3 0.09 0.03 -0.09 -0.04 1.46 1.45 2e1xA12 LYS 42 HD2 0.07 0.05 0.02 -0.04 1.69 1.79 2e1xA12 LYS 42 HD3 0.16 0.04 0.13 -0.04 1.68 1.97 2e1xA12 LYS 42 HE2 0.09 -0.02 -0.20 -0.04 2.99 2.82 2e1xA12 LYS 42 HE3 0.05 0.03 0.05 -0.04 2.99 3.08 2e1xA12 CYS 43 H -0.02 0.44 0.15 -0.55 8.50 8.52 2e1xA12 CYS 43 HA -0.15 0.15 0.56 -0.75 4.58 4.38 2e1xA12 CYS 43 HB2 -0.31 -0.14 0.02 -0.04 2.97 2.50 2e1xA12 CYS 43 HB3 -0.14 -0.09 0.04 -0.04 2.97 2.73 2e1xA12 PRO 44 HA -0.03 0.08 0.42 -0.51 4.44 4.40 2e1xA12 PRO 44 HB2 -0.01 0.05 0.26 -0.04 2.28 2.53 2e1xA12 PRO 44 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 2e1xA12 PRO 44 HG2 -0.01 0.03 0.08 -0.04 2.03 2.08 2e1xA12 PRO 44 HG3 0.00 0.06 0.11 -0.04 2.03 2.16 2e1xA12 PRO 44 HD2 -0.10 0.04 0.12 -0.04 3.68 3.70 2e1xA12 PRO 44 HD3 -0.02 0.31 0.30 -0.04 3.65 4.20 2e1xA12 GLU 45 H -0.06 0.58 -0.30 -0.55 8.60 8.27 2e1xA12 GLU 45 HA -0.03 0.24 0.74 -0.75 4.29 4.48 2e1xA12 GLU 45 HB2 -0.07 -0.08 -0.17 -0.04 2.09 1.73 2e1xA12 GLU 45 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 2e1xA12 GLU 45 HG2 -0.04 0.31 -0.62 -0.04 2.34 1.95 2e1xA12 GLU 45 HG3 -0.10 -0.08 -0.29 -0.04 2.34 1.83 2e1xA12 ARG 46 H -0.04 0.09 0.08 -0.55 8.46 8.04 2e1xA12 ARG 46 HA -0.03 0.19 0.74 -0.75 4.34 4.49 2e1xA12 ARG 46 HB2 -0.05 0.03 0.07 -0.04 1.90 1.92 2e1xA12 ARG 46 HB3 -0.05 0.02 0.09 -0.04 1.80 1.82 2e1xA12 ARG 46 HG2 -0.03 -0.30 0.11 -0.04 1.67 1.40 2e1xA12 ARG 46 HG3 -0.04 0.04 -0.13 -0.04 1.67 1.50 2e1xA12 ARG 46 HD2 -0.05 0.06 0.00 -0.04 3.22 3.19 2e1xA12 ARG 46 HD3 -0.05 0.15 0.04 -0.04 3.22 3.33 2e1xA12 GLN 47 H -0.02 -0.10 -0.03 -0.55 8.47 7.77 2e1xA12 GLN 47 HA -0.01 0.11 0.27 -0.75 4.36 3.98 2e1xA12 GLN 47 HB2 -0.02 -0.09 -0.53 -0.04 2.15 1.46 2e1xA12 GLN 47 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.05 2e1xA12 GLN 47 HG2 -0.02 0.11 0.29 -0.04 2.40 2.74 2e1xA12 GLN 47 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 2e1xA12 GLN 47 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 2e1xA12 GLN 47 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 2e1xA12 ALA 48 H -0.02 0.03 -0.08 -0.55 8.40 7.78 2e1xA12 ALA 48 HA -0.01 0.20 0.88 -0.75 4.34 4.65 2e1xA12 ALA 48 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2e1xA12 GLY 49 H -0.01 0.18 -0.05 -0.55 8.43 8.00 2e1xA12 GLY 49 HA2 -0.00 0.19 0.43 -0.51 4.01 4.12 2e1xA12 GLY 49 HA3 -0.00 0.04 0.13 -0.51 4.01 3.68