============================================================================= 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 1.998 3.817 -5.833 -99.200 -91.000 TRP 20 1.040 -2.741 2.999 -11.047 -99.200 -91.000 TRP6 20 1.020 -5.076 2.642 -11.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kqtA12 SER 22 HA 0.00 -0.07 0.16 -0.75 4.49 3.83 2kqtA12 SER 22 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 2kqtA12 SER 22 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2kqtA12 SER 23 H 0.00 0.08 0.07 -0.55 8.46 8.06 2kqtA12 SER 23 HA 0.00 0.21 0.73 -0.75 4.49 4.68 2kqtA12 SER 23 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2kqtA12 SER 23 HB3 0.00 -0.16 0.20 -0.04 3.93 3.93 2kqtA12 ASP 24 H 0.00 0.09 0.17 -0.55 8.40 8.12 2kqtA12 ASP 24 HA 0.00 0.26 0.56 -0.75 4.63 4.69 2kqtA12 ASP 24 HB2 -0.00 -0.11 0.15 -0.04 2.71 2.71 2kqtA12 ASP 24 HB3 -0.00 0.01 0.13 -0.04 2.70 2.80 2kqtA12 PRO 25 HA 0.00 0.13 0.17 -0.51 4.44 4.22 2kqtA12 PRO 25 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 2kqtA12 PRO 25 HB3 0.00 0.10 0.11 -0.04 2.02 2.19 2kqtA12 PRO 25 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 2kqtA12 PRO 25 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2kqtA12 PRO 25 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 2kqtA12 PRO 25 HD3 0.00 0.27 0.26 -0.04 3.65 4.13 2kqtA12 LEU 26 H -0.00 0.15 -0.08 -0.55 8.37 7.90 2kqtA12 LEU 26 HA -0.00 0.12 0.59 -0.75 4.35 4.30 2kqtA12 LEU 26 HB2 -0.00 0.06 0.09 -0.04 1.64 1.74 2kqtA12 LEU 26 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 2kqtA12 LEU 26 HG -0.00 0.01 -0.33 -0.04 1.64 1.28 2kqtA12 LEU 26 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2kqtA12 LEU 26 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 2kqtA12 VAL 27 H -0.00 0.09 -0.19 -0.55 8.24 7.59 2kqtA12 VAL 27 HA 0.00 0.11 0.46 -0.75 4.13 3.95 2kqtA12 VAL 27 HB 0.00 0.06 0.15 -0.04 2.12 2.29 2kqtA12 VAL 27 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 2kqtA12 VAL 27 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 2kqtA12 VAL 28 H 0.00 0.45 -0.10 -0.55 8.24 8.04 2kqtA12 VAL 28 HA 0.00 0.09 0.49 -0.75 4.13 3.96 2kqtA12 VAL 28 HB 0.00 0.05 0.04 -0.04 2.12 2.17 2kqtA12 VAL 28 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2kqtA12 VAL 28 HG23 0.00 0.05 -0.07 -0.04 0.95 0.89 2kqtA12 ALA 29 H 0.00 0.35 -0.30 -0.55 8.40 7.91 2kqtA12 ALA 29 HA 0.00 0.03 0.44 -0.75 4.34 4.07 2kqtA12 ALA 29 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 2kqtA12 ALA 30 H 0.00 0.49 -0.29 -0.55 8.40 8.05 2kqtA12 ALA 30 HA 0.00 0.00 0.43 -0.75 4.34 4.03 2kqtA12 ALA 30 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2kqtA12 SER 31 H 0.00 0.35 -0.42 -0.55 8.46 7.85 2kqtA12 SER 31 HA 0.01 0.03 0.46 -0.75 4.49 4.23 2kqtA12 SER 31 HB2 0.01 0.20 0.19 -0.04 3.95 4.30 2kqtA12 SER 31 HB3 0.01 -0.04 0.01 -0.04 3.93 3.86 2kqtA12 ILE 32 H 0.01 0.42 -0.13 -0.55 8.25 8.01 2kqtA12 ILE 32 HA 0.01 0.04 0.48 -0.75 4.18 3.96 2kqtA12 ILE 32 HB 0.01 0.15 0.15 -0.04 1.89 2.17 2kqtA12 ILE 32 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 2kqtA12 ILE 32 HG13 0.01 0.09 0.09 -0.04 1.21 1.36 2kqtA12 ILE 32 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2kqtA12 ILE 32 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 2kqtA12 ILE 33 H 0.01 0.42 -0.29 -0.55 8.25 7.85 2kqtA12 ILE 33 HA 0.03 -0.02 0.49 -0.75 4.18 3.92 2kqtA12 ILE 33 HB 0.01 0.17 0.20 -0.04 1.89 2.24 2kqtA12 ILE 33 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.44 2kqtA12 ILE 33 HG13 0.00 0.07 0.06 -0.04 1.21 1.30 2kqtA12 ILE 33 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 2kqtA12 ILE 33 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2kqtA12 GLY 34 H 0.03 0.53 -0.15 -0.55 8.43 8.29 2kqtA12 GLY 34 HA2 0.07 -0.01 0.28 -0.51 4.01 3.84 2kqtA12 GLY 34 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2kqtA12 ILE 35 H 0.03 0.33 -0.54 -0.55 8.25 7.52 2kqtA12 ILE 35 HA 0.03 0.10 0.19 -0.75 4.18 3.74 2kqtA12 ILE 35 HB 0.03 0.13 0.20 -0.04 1.89 2.21 2kqtA12 ILE 35 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.38 2kqtA12 ILE 35 HG13 0.02 0.18 0.04 -0.04 1.21 1.40 2kqtA12 ILE 35 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.81 2kqtA12 ILE 35 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2kqtA12 LEU 36 H 0.05 0.57 0.22 -0.55 8.37 8.66 2kqtA12 LEU 36 HA 0.05 0.01 0.49 -0.75 4.35 4.15 2kqtA12 LEU 36 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 2kqtA12 LEU 36 HB3 0.05 0.07 0.20 -0.04 1.64 1.92 2kqtA12 LEU 36 HG 0.06 -0.02 -0.23 -0.04 1.64 1.41 2kqtA12 LEU 36 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2kqtA12 LEU 36 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2kqtA12 HIS 37 H 0.15 0.76 -0.07 -0.55 8.41 8.71 2kqtA12 HIS 37 HA 0.06 -0.01 0.38 -0.75 4.63 4.31 2kqtA12 HIS 37 HB2 0.02 0.02 0.05 -0.04 3.26 3.32 2kqtA12 HIS 37 HB3 0.01 0.08 -0.02 -0.04 3.20 3.23 2kqtA12 HIS 37 HD2 0.09 -0.05 0.10 -0.04 6.97 7.07 2kqtA12 HIS 37 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 2kqtA12 LEU 38 H 0.08 0.35 -0.41 -0.55 8.37 7.84 2kqtA12 LEU 38 HA 0.01 0.02 0.52 -0.75 4.35 4.14 2kqtA12 LEU 38 HB2 -0.00 0.10 0.19 -0.04 1.64 1.88 2kqtA12 LEU 38 HB3 0.04 0.19 0.22 -0.04 1.64 2.05 2kqtA12 LEU 38 HG 0.08 -0.04 -0.22 -0.04 1.64 1.43 2kqtA12 LEU 38 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 2kqtA12 LEU 38 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2kqtA12 ILE 39 H 0.08 0.46 -0.00 -0.55 8.25 8.24 2kqtA12 ILE 39 HA 0.08 0.03 0.50 -0.75 4.18 4.03 2kqtA12 ILE 39 HB 0.06 0.14 0.21 -0.04 1.89 2.26 2kqtA12 ILE 39 HG12 0.04 -0.03 0.05 -0.04 1.49 1.51 2kqtA12 ILE 39 HG13 0.05 0.14 0.11 -0.04 1.21 1.47 2kqtA12 ILE 39 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.81 2kqtA12 ILE 39 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 2kqtA12 LEU 40 H 0.12 0.50 -0.12 -0.55 8.37 8.32 2kqtA12 LEU 40 HA 0.07 0.04 0.42 -0.75 4.35 4.12 2kqtA12 LEU 40 HB2 0.23 0.09 0.12 -0.04 1.64 2.04 2kqtA12 LEU 40 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 2kqtA12 LEU 40 HG 0.09 0.17 0.06 -0.04 1.64 1.92 2kqtA12 LEU 40 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2kqtA12 LEU 40 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 2kqtA12 TRP 41 H 0.26 0.43 -0.26 -0.55 7.97 7.85 2kqtA12 TRP 41 HA 0.00 0.04 0.49 -0.75 4.62 4.39 2kqtA12 TRP 41 HB2 -0.15 0.06 0.16 -0.04 3.23 3.26 2kqtA12 TRP 41 HB3 -0.09 0.10 0.16 -0.04 3.23 3.36 2kqtA12 TRP 41 HD1 -0.03 -0.01 0.03 -0.04 7.22 7.17 2kqtA12 TRP 41 HE1 -0.02 -0.01 -0.00 -0.04 10.20 10.13 2kqtA12 TRP 41 HE3 -0.04 0.07 -0.14 -0.04 7.59 7.44 2kqtA12 TRP 41 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2kqtA12 TRP 41 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.03 2kqtA12 TRP 41 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 2kqtA12 ILE 42 H 0.23 0.51 -0.15 -0.55 8.25 8.28 2kqtA12 ILE 42 HA -0.18 0.01 0.50 -0.75 4.18 3.76 2kqtA12 ILE 42 HB 0.09 0.08 0.20 -0.04 1.89 2.22 2kqtA12 ILE 42 HG12 0.31 -0.07 0.05 -0.04 1.49 1.74 2kqtA12 ILE 42 HG13 0.35 0.23 0.14 -0.04 1.21 1.90 2kqtA12 ILE 42 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.76 2kqtA12 ILE 42 HD13 0.11 -0.04 -0.04 -0.04 0.88 0.87 2kqtA12 LEU 43 H -0.00 0.65 -0.11 -0.55 8.37 8.36 2kqtA12 LEU 43 HA -0.05 -0.00 0.46 -0.75 4.35 4.00 2kqtA12 LEU 43 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 2kqtA12 LEU 43 HB3 -0.02 -0.04 -0.00 -0.04 1.64 1.54 2kqtA12 LEU 43 HG 0.02 0.18 0.10 -0.04 1.64 1.90 2kqtA12 LEU 43 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2kqtA12 LEU 43 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 2kqtA12 ASP 44 H -0.13 0.36 -0.34 -0.55 8.40 7.74 2kqtA12 ASP 44 HA -0.10 0.04 0.44 -0.75 4.63 4.25 2kqtA12 ASP 44 HB2 -0.09 0.03 0.13 -0.04 2.71 2.74 2kqtA12 ASP 44 HB3 -0.32 0.11 0.14 -0.04 2.70 2.58 2kqtA12 ARG 45 H -0.44 0.35 -0.22 -0.55 8.46 7.60 2kqtA12 ARG 45 HA -0.31 0.01 0.45 -0.75 4.34 3.74 2kqtA12 ARG 45 HB2 -0.43 0.13 0.15 -0.04 1.90 1.71 2kqtA12 ARG 45 HB3 -0.35 -0.10 0.01 -0.04 1.80 1.32 2kqtA12 ARG 45 HG2 -1.56 0.27 0.13 -0.04 1.67 0.47 2kqtA12 ARG 45 HG3 -1.61 -0.08 0.03 -0.04 1.67 -0.04 2kqtA12 ARG 45 HD2 -0.77 -0.06 0.01 -0.04 3.22 2.36 2kqtA12 ARG 45 HD3 -0.39 -0.03 0.04 -0.04 3.22 2.79 2kqtA12 LEU 46 H -0.17 0.37 -0.31 -0.55 8.37 7.72 2kqtA12 LEU 46 HA -0.09 0.02 0.23 -0.75 4.35 3.77 2kqtA12 LEU 46 HB2 -0.07 0.15 0.10 -0.04 1.64 1.78 2kqtA12 LEU 46 HB3 -0.05 -0.07 0.07 -0.04 1.64 1.54 2kqtA12 LEU 46 HG -0.09 0.27 0.06 -0.04 1.64 1.84 2kqtA12 LEU 46 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.81 2kqtA12 LEU 46 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76