============================================================================= 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. HIS 16 0.900 1.770 3.546 -5.768 -99.200 -91.000 TRP 20 1.040 -2.835 3.013 -11.162 -99.200 -91.000 TRP6 20 1.020 -5.172 2.679 -11.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqtA16 SER 22 HA 0.00 -0.08 0.17 -0.75 4.49 3.83 2kqtA16 SER 22 HB2 0.00 -0.02 0.10 -0.04 3.95 3.98 2kqtA16 SER 22 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2kqtA16 SER 23 H 0.00 0.08 0.07 -0.55 8.46 8.07 2kqtA16 SER 23 HA 0.00 0.21 0.74 -0.75 4.49 4.69 2kqtA16 SER 23 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2kqtA16 SER 23 HB3 0.00 -0.16 0.20 -0.04 3.93 3.93 2kqtA16 ASP 24 H 0.00 0.09 0.17 -0.55 8.40 8.12 2kqtA16 ASP 24 HA 0.00 0.26 0.55 -0.75 4.63 4.68 2kqtA16 ASP 24 HB2 -0.00 -0.11 0.15 -0.04 2.71 2.71 2kqtA16 ASP 24 HB3 -0.00 0.01 0.13 -0.04 2.70 2.81 2kqtA16 PRO 25 HA 0.00 0.13 0.17 -0.51 4.44 4.23 2kqtA16 PRO 25 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 2kqtA16 PRO 25 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 2kqtA16 PRO 25 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.09 2kqtA16 PRO 25 HG3 0.00 0.12 0.10 -0.04 2.03 2.20 2kqtA16 PRO 25 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 2kqtA16 PRO 25 HD3 0.00 0.26 0.26 -0.04 3.65 4.13 2kqtA16 LEU 26 H -0.00 0.15 -0.07 -0.55 8.37 7.91 2kqtA16 LEU 26 HA -0.00 0.12 0.59 -0.75 4.35 4.31 2kqtA16 LEU 26 HB2 -0.00 0.06 0.09 -0.04 1.64 1.75 2kqtA16 LEU 26 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.62 2kqtA16 LEU 26 HG -0.00 0.01 -0.33 -0.04 1.64 1.28 2kqtA16 LEU 26 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2kqtA16 LEU 26 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2kqtA16 VAL 27 H 0.00 0.08 -0.20 -0.55 8.24 7.58 2kqtA16 VAL 27 HA 0.00 0.11 0.45 -0.75 4.13 3.94 2kqtA16 VAL 27 HB 0.00 0.06 0.15 -0.04 2.12 2.29 2kqtA16 VAL 27 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2kqtA16 VAL 27 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 2kqtA16 VAL 28 H 0.00 0.46 -0.11 -0.55 8.24 8.04 2kqtA16 VAL 28 HA 0.00 0.10 0.50 -0.75 4.13 3.98 2kqtA16 VAL 28 HB 0.00 0.05 0.03 -0.04 2.12 2.16 2kqtA16 VAL 28 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2kqtA16 VAL 28 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 2kqtA16 ALA 29 H 0.00 0.35 -0.29 -0.55 8.40 7.91 2kqtA16 ALA 29 HA 0.00 0.04 0.44 -0.75 4.34 4.07 2kqtA16 ALA 29 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 2kqtA16 ALA 30 H 0.00 0.51 -0.28 -0.55 8.40 8.09 2kqtA16 ALA 30 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2kqtA16 ALA 30 HB3 0.00 0.03 0.09 -0.04 1.41 1.50 2kqtA16 SER 31 H 0.01 0.34 -0.44 -0.55 8.46 7.82 2kqtA16 SER 31 HA 0.01 0.03 0.46 -0.75 4.49 4.23 2kqtA16 SER 31 HB2 0.01 0.20 0.20 -0.04 3.95 4.31 2kqtA16 SER 31 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 2kqtA16 ILE 32 H 0.01 0.42 -0.13 -0.55 8.25 8.01 2kqtA16 ILE 32 HA 0.02 0.04 0.48 -0.75 4.18 3.97 2kqtA16 ILE 32 HB 0.01 0.15 0.15 -0.04 1.89 2.16 2kqtA16 ILE 32 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 2kqtA16 ILE 32 HG13 0.01 0.09 0.09 -0.04 1.21 1.36 2kqtA16 ILE 32 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2kqtA16 ILE 32 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83 2kqtA16 ILE 33 H 0.01 0.42 -0.29 -0.55 8.25 7.84 2kqtA16 ILE 33 HA 0.03 -0.02 0.49 -0.75 4.18 3.92 2kqtA16 ILE 33 HB 0.01 0.17 0.20 -0.04 1.89 2.24 2kqtA16 ILE 33 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.44 2kqtA16 ILE 33 HG13 0.01 0.07 0.06 -0.04 1.21 1.31 2kqtA16 ILE 33 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.70 2kqtA16 ILE 33 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2kqtA16 GLY 34 H 0.03 0.52 -0.16 -0.55 8.43 8.27 2kqtA16 GLY 34 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 2kqtA16 GLY 34 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2kqtA16 ILE 35 H 0.03 0.33 -0.53 -0.55 8.25 7.53 2kqtA16 ILE 35 HA 0.03 0.10 0.19 -0.75 4.18 3.74 2kqtA16 ILE 35 HB 0.03 0.13 0.20 -0.04 1.89 2.21 2kqtA16 ILE 35 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.38 2kqtA16 ILE 35 HG13 0.02 0.17 0.04 -0.04 1.21 1.39 2kqtA16 ILE 35 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.81 2kqtA16 ILE 35 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.82 2kqtA16 LEU 36 H 0.05 0.55 0.22 -0.55 8.37 8.64 2kqtA16 LEU 36 HA 0.06 0.01 0.48 -0.75 4.35 4.14 2kqtA16 LEU 36 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 2kqtA16 LEU 36 HB3 0.05 0.07 0.20 -0.04 1.64 1.92 2kqtA16 LEU 36 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 2kqtA16 LEU 36 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2kqtA16 LEU 36 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2kqtA16 HIS 37 H 0.15 0.73 -0.09 -0.55 8.41 8.66 2kqtA16 HIS 37 HA 0.06 -0.01 0.38 -0.75 4.63 4.31 2kqtA16 HIS 37 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 2kqtA16 HIS 37 HB3 0.01 0.08 -0.01 -0.04 3.20 3.24 2kqtA16 HIS 37 HD2 0.09 -0.05 0.10 -0.04 6.97 7.07 2kqtA16 HIS 37 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2kqtA16 LEU 38 H 0.08 0.35 -0.39 -0.55 8.37 7.86 2kqtA16 LEU 38 HA 0.00 0.02 0.52 -0.75 4.35 4.13 2kqtA16 LEU 38 HB2 -0.01 0.09 0.18 -0.04 1.64 1.86 2kqtA16 LEU 38 HB3 0.04 0.18 0.22 -0.04 1.64 2.04 2kqtA16 LEU 38 HG 0.08 -0.04 -0.22 -0.04 1.64 1.42 2kqtA16 LEU 38 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.94 2kqtA16 LEU 38 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2kqtA16 ILE 39 H 0.08 0.47 0.01 -0.55 8.25 8.26 2kqtA16 ILE 39 HA 0.08 0.03 0.50 -0.75 4.18 4.04 2kqtA16 ILE 39 HB 0.06 0.13 0.21 -0.04 1.89 2.25 2kqtA16 ILE 39 HG12 0.04 -0.03 0.05 -0.04 1.49 1.51 2kqtA16 ILE 39 HG13 0.05 0.13 0.11 -0.04 1.21 1.45 2kqtA16 ILE 39 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.81 2kqtA16 ILE 39 HD13 0.03 -0.02 -0.00 -0.04 0.88 0.85 2kqtA16 LEU 40 H 0.12 0.54 -0.10 -0.55 8.37 8.39 2kqtA16 LEU 40 HA 0.06 0.03 0.42 -0.75 4.35 4.11 2kqtA16 LEU 40 HB2 0.22 0.08 0.12 -0.04 1.64 2.02 2kqtA16 LEU 40 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 2kqtA16 LEU 40 HG 0.09 0.19 0.06 -0.04 1.64 1.94 2kqtA16 LEU 40 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.90 2kqtA16 LEU 40 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2kqtA16 TRP 41 H 0.26 0.42 -0.28 -0.55 7.97 7.83 2kqtA16 TRP 41 HA 0.01 0.04 0.49 -0.75 4.62 4.40 2kqtA16 TRP 41 HB2 -0.13 0.07 0.16 -0.04 3.23 3.29 2kqtA16 TRP 41 HB3 -0.08 0.11 0.15 -0.04 3.23 3.37 2kqtA16 TRP 41 HD1 -0.02 -0.01 0.03 -0.04 7.22 7.18 2kqtA16 TRP 41 HE1 -0.02 -0.01 -0.00 -0.04 10.20 10.13 2kqtA16 TRP 41 HE3 -0.04 0.08 -0.14 -0.04 7.59 7.44 2kqtA16 TRP 41 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2kqtA16 TRP 41 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.03 2kqtA16 TRP 41 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 2kqtA16 ILE 42 H 0.23 0.48 -0.16 -0.55 8.25 8.25 2kqtA16 ILE 42 HA -0.17 0.01 0.49 -0.75 4.18 3.76 2kqtA16 ILE 42 HB 0.08 0.09 0.21 -0.04 1.89 2.23 2kqtA16 ILE 42 HG12 0.30 -0.07 0.06 -0.04 1.49 1.73 2kqtA16 ILE 42 HG13 0.34 0.26 0.15 -0.04 1.21 1.92 2kqtA16 ILE 42 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.76 2kqtA16 ILE 42 HD13 0.10 -0.04 -0.04 -0.04 0.88 0.87 2kqtA16 LEU 43 H -0.00 0.64 -0.12 -0.55 8.37 8.34 2kqtA16 LEU 43 HA -0.06 0.00 0.46 -0.75 4.35 4.00 2kqtA16 LEU 43 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 2kqtA16 LEU 43 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.53 2kqtA16 LEU 43 HG 0.01 0.17 0.09 -0.04 1.64 1.87 2kqtA16 LEU 43 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.80 2kqtA16 LEU 43 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2kqtA16 ASP 44 H -0.13 0.37 -0.31 -0.55 8.40 7.78 2kqtA16 ASP 44 HA -0.11 0.04 0.43 -0.75 4.63 4.24 2kqtA16 ASP 44 HB2 -0.09 0.02 0.13 -0.04 2.71 2.74 2kqtA16 ASP 44 HB3 -0.33 0.10 0.14 -0.04 2.70 2.58 2kqtA16 ARG 45 H -0.46 0.37 -0.22 -0.55 8.46 7.60 2kqtA16 ARG 45 HA -0.33 0.00 0.45 -0.75 4.34 3.72 2kqtA16 ARG 45 HB2 -0.46 0.12 0.15 -0.04 1.90 1.67 2kqtA16 ARG 45 HB3 -0.38 -0.10 0.00 -0.04 1.80 1.29 2kqtA16 ARG 45 HG2 -1.69 0.27 0.12 -0.04 1.67 0.32 2kqtA16 ARG 45 HG3 -1.84 -0.08 0.02 -0.04 1.67 -0.27 2kqtA16 ARG 45 HD2 -0.78 -0.06 0.00 -0.04 3.22 2.34 2kqtA16 ARG 45 HD3 -0.41 -0.03 0.03 -0.04 3.22 2.78 2kqtA16 LEU 46 H -0.18 0.39 -0.29 -0.55 8.37 7.75 2kqtA16 LEU 46 HA -0.09 0.02 0.24 -0.75 4.35 3.76 2kqtA16 LEU 46 HB2 -0.07 0.14 0.10 -0.04 1.64 1.77 2kqtA16 LEU 46 HB3 -0.05 -0.08 0.07 -0.04 1.64 1.54 2kqtA16 LEU 46 HG -0.09 0.27 0.07 -0.04 1.64 1.85 2kqtA16 LEU 46 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 2kqtA16 LEU 46 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76