============================================================================= 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 15 0.900 7.614 15.374 -4.833 -99.200 -91.000 TRP 19 1.040 12.169 9.811 -3.897 -99.200 -91.000 TRP6 19 1.020 11.746 7.487 -3.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bkdA1 SER 22 HA 0.00 -0.07 0.17 -0.75 4.49 3.84 3bkdA1 SER 22 HB2 0.00 0.00 0.05 -0.04 3.95 3.96 3bkdA1 SER 22 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 3bkdA1 SER 23 H 0.00 0.09 0.09 -0.55 8.46 8.10 3bkdA1 SER 23 HA 0.00 0.19 0.83 -0.75 4.49 4.76 3bkdA1 SER 23 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 3bkdA1 SER 23 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 3bkdA1 ASP 24 H 0.00 0.11 0.15 -0.55 8.40 8.12 3bkdA1 ASP 24 HA 0.00 0.20 0.52 -0.75 4.63 4.60 3bkdA1 ASP 24 HB2 0.00 -0.09 0.16 -0.04 2.71 2.73 3bkdA1 ASP 24 HB3 0.00 -0.04 0.10 -0.04 2.70 2.72 3bkdA1 PRO 25 HA 0.00 0.11 0.39 -0.51 4.44 4.43 3bkdA1 PRO 25 HB2 0.00 0.02 0.07 -0.04 2.28 2.32 3bkdA1 PRO 25 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 3bkdA1 PRO 25 HG2 0.00 0.06 0.11 -0.04 2.03 2.16 3bkdA1 PRO 25 HG3 0.00 0.11 0.13 -0.04 2.03 2.22 3bkdA1 PRO 25 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 3bkdA1 PRO 25 HD3 0.00 0.21 0.28 -0.04 3.65 4.10 3bkdA1 LEU 26 H 0.00 0.12 -0.23 -0.55 8.37 7.71 3bkdA1 LEU 26 HA 0.00 0.11 0.46 -0.75 4.35 4.17 3bkdA1 LEU 26 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 3bkdA1 LEU 26 HB3 0.00 -0.04 0.06 -0.04 1.64 1.62 3bkdA1 LEU 26 HG 0.00 0.01 -0.00 -0.04 1.64 1.61 3bkdA1 LEU 26 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.90 3bkdA1 LEU 26 HD23 -0.00 0.02 -0.24 -0.04 0.89 0.63 3bkdA1 VAL 27 H 0.00 0.16 -0.23 -0.55 8.24 7.62 3bkdA1 VAL 27 HA 0.00 0.10 0.57 -0.75 4.13 4.05 3bkdA1 VAL 27 HB 0.00 0.04 0.13 -0.04 2.12 2.25 3bkdA1 VAL 27 HG13 0.00 0.02 -0.04 -0.04 0.97 0.90 3bkdA1 VAL 27 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 3bkdA1 VAL 28 H 0.00 0.45 -0.14 -0.55 8.24 8.01 3bkdA1 VAL 28 HA 0.00 0.04 0.46 -0.75 4.13 3.88 3bkdA1 VAL 28 HB 0.00 0.13 0.11 -0.04 2.12 2.32 3bkdA1 VAL 28 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 3bkdA1 VAL 28 HG23 0.00 0.04 -0.08 -0.04 0.95 0.87 3bkdA1 ALA 29 H 0.00 0.51 -0.10 -0.55 8.40 8.26 3bkdA1 ALA 29 HA 0.01 0.01 0.47 -0.75 4.34 4.07 3bkdA1 ALA 29 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3bkdA1 ALA 30 H 0.00 0.42 -0.21 -0.55 8.40 8.07 3bkdA1 ALA 30 HA 0.01 0.02 0.47 -0.75 4.34 4.08 3bkdA1 ALA 30 HB3 0.00 0.01 0.13 -0.04 1.41 1.52 3bkdA1 SER 31 H 0.01 0.35 -0.24 -0.55 8.46 8.02 3bkdA1 SER 31 HA 0.01 0.03 0.51 -0.75 4.49 4.28 3bkdA1 SER 31 HB2 0.01 0.10 0.18 -0.04 3.95 4.19 3bkdA1 SER 31 HB3 0.01 -0.07 0.00 -0.04 3.93 3.82 3bkdA1 ILE 32 H 0.01 0.51 -0.05 -0.55 8.25 8.16 3bkdA1 ILE 32 HA 0.02 -0.03 0.41 -0.75 4.18 3.83 3bkdA1 ILE 32 HB 0.01 0.15 0.17 -0.04 1.89 2.18 3bkdA1 ILE 32 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 3bkdA1 ILE 32 HG13 0.01 0.19 0.10 -0.04 1.21 1.47 3bkdA1 ILE 32 HG23 0.01 -0.03 0.09 -0.04 0.93 0.97 3bkdA1 ILE 32 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 3bkdA1 GLY 34 HA2 0.09 -0.11 0.37 -0.51 4.01 3.85 3bkdA1 GLY 34 HA3 0.03 0.04 0.27 -0.51 4.01 3.84 3bkdA1 ILE 35 H 0.03 0.69 -0.76 -0.55 8.25 7.65 3bkdA1 ILE 35 HA 0.02 -0.02 0.53 -0.75 4.18 3.95 3bkdA1 ILE 35 HB 0.02 0.09 0.19 -0.04 1.89 2.14 3bkdA1 ILE 35 HG12 0.01 -0.07 0.02 -0.04 1.49 1.41 3bkdA1 ILE 35 HG13 0.01 0.06 -0.00 -0.04 1.21 1.24 3bkdA1 ILE 35 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 3bkdA1 ILE 35 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 3bkdA1 LEU 36 H 0.05 0.84 0.34 -0.55 8.37 9.06 3bkdA1 LEU 36 HA 0.06 -0.01 0.48 -0.75 4.35 4.13 3bkdA1 LEU 36 HB2 0.04 0.05 0.14 -0.04 1.64 1.83 3bkdA1 LEU 36 HB3 0.05 0.04 0.02 -0.04 1.64 1.71 3bkdA1 LEU 36 HG 0.06 -0.02 -0.19 -0.04 1.64 1.44 3bkdA1 LEU 36 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 3bkdA1 LEU 36 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 3bkdA1 HIS 37 H 0.15 0.21 -0.31 -0.55 8.41 7.92 3bkdA1 HIS 37 HA 0.05 0.00 0.39 -0.75 4.63 4.32 3bkdA1 HIS 37 HB2 0.02 0.01 0.10 -0.04 3.26 3.34 3bkdA1 HIS 37 HB3 0.01 0.20 0.15 -0.04 3.20 3.51 3bkdA1 HIS 37 HD2 0.09 -0.06 0.08 -0.04 6.97 7.03 3bkdA1 HIS 37 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 3bkdA1 LEU 38 H 0.05 0.58 -0.06 -0.55 8.37 8.40 3bkdA1 LEU 38 HA -0.01 -0.00 0.51 -0.75 4.35 4.09 3bkdA1 LEU 38 HB2 -0.06 0.03 0.15 -0.04 1.64 1.72 3bkdA1 LEU 38 HB3 0.03 0.14 0.22 -0.04 1.64 1.98 3bkdA1 LEU 38 HG 0.10 -0.03 -0.23 -0.04 1.64 1.45 3bkdA1 LEU 38 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 3bkdA1 LEU 38 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 3bkdA1 ILE 39 H 0.08 0.61 -0.02 -0.55 8.25 8.38 3bkdA1 ILE 39 HA 0.09 -0.03 0.49 -0.75 4.18 3.98 3bkdA1 ILE 39 HB 0.07 0.13 0.21 -0.04 1.89 2.25 3bkdA1 ILE 39 HG12 0.05 -0.05 0.06 -0.04 1.49 1.50 3bkdA1 ILE 39 HG13 0.05 0.07 0.10 -0.04 1.21 1.40 3bkdA1 ILE 39 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.82 3bkdA1 ILE 39 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 3bkdA1 LEU 40 H 0.13 0.65 -0.09 -0.55 8.37 8.51 3bkdA1 LEU 40 HA 0.07 -0.01 0.46 -0.75 4.35 4.11 3bkdA1 LEU 40 HB2 0.19 0.13 0.14 -0.04 1.64 2.07 3bkdA1 LEU 40 HB3 0.11 -0.05 0.02 -0.04 1.64 1.68 3bkdA1 LEU 40 HG 0.08 0.13 0.06 -0.04 1.64 1.86 3bkdA1 LEU 40 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 3bkdA1 LEU 40 HD23 0.04 -0.02 0.00 -0.04 0.89 0.88 3bkdA1 TRP 41 H 0.30 0.51 -0.15 -0.55 7.97 8.08 3bkdA1 TRP 41 HA 0.02 0.01 0.53 -0.75 4.62 4.42 3bkdA1 TRP 41 HB2 -0.07 0.01 0.13 -0.04 3.23 3.27 3bkdA1 TRP 41 HB3 -0.07 0.12 0.21 -0.04 3.23 3.46 3bkdA1 TRP 41 HD1 -0.00 -0.01 0.03 -0.04 7.22 7.19 3bkdA1 TRP 41 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.13 3bkdA1 TRP 41 HE3 -0.04 0.09 -0.11 -0.04 7.59 7.49 3bkdA1 TRP 41 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 3bkdA1 TRP 41 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.02 3bkdA1 TRP 41 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 3bkdA1 ILE 42 H 0.25 0.66 -0.02 -0.55 8.25 8.59 3bkdA1 ILE 42 HA -0.23 0.00 0.45 -0.75 4.18 3.65 3bkdA1 ILE 42 HB 0.08 0.11 0.20 -0.04 1.89 2.24 3bkdA1 ILE 42 HG12 0.27 -0.05 0.03 -0.04 1.49 1.69 3bkdA1 ILE 42 HG13 0.41 0.15 0.07 -0.04 1.21 1.79 3bkdA1 ILE 42 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 3bkdA1 ILE 42 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 3bkdA1 LEU 43 H -0.00 0.62 -0.01 -0.55 8.37 8.43 3bkdA1 LEU 43 HA -0.05 -0.02 0.40 -0.75 4.35 3.92 3bkdA1 LEU 43 HB2 -0.01 0.08 0.13 -0.04 1.64 1.79 3bkdA1 LEU 43 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.56 3bkdA1 LEU 43 HG 0.01 0.22 0.12 -0.04 1.64 1.95 3bkdA1 LEU 43 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.85 3bkdA1 LEU 43 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3bkdA1 ASP 44 H -0.10 0.48 -0.23 -0.55 8.40 8.00 3bkdA1 ASP 44 HA -0.09 -0.00 0.48 -0.75 4.63 4.26 3bkdA1 ASP 44 HB2 -0.06 -0.00 0.14 -0.04 2.71 2.74 3bkdA1 ASP 44 HB3 -0.23 0.15 0.16 -0.04 2.70 2.73 3bkdA1 ARG 45 H -0.43 0.42 -0.20 -0.55 8.46 7.70 3bkdA1 ARG 45 HA -0.30 0.01 0.45 -0.75 4.34 3.75 3bkdA1 ARG 45 HB2 -0.57 0.07 0.16 -0.04 1.90 1.52 3bkdA1 ARG 45 HB3 -0.39 -0.08 0.05 -0.04 1.80 1.34 3bkdA1 ARG 45 HG2 -1.53 0.29 0.10 -0.04 1.67 0.49 3bkdA1 ARG 45 HG3 -1.74 -0.09 0.01 -0.04 1.67 -0.19 3bkdA1 ARG 45 HD2 -0.33 -0.05 0.02 -0.04 3.22 2.82 3bkdA1 ARG 45 HD3 -0.37 0.03 -0.01 -0.04 3.22 2.83 3bkdA1 LEU 46 H -0.18 0.50 -0.17 -0.55 8.37 7.97 3bkdA1 LEU 46 HA -0.09 0.02 0.28 -0.75 4.35 3.80 3bkdA1 LEU 46 HB2 -0.07 0.13 0.11 -0.04 1.64 1.77 3bkdA1 LEU 46 HB3 -0.05 -0.07 0.06 -0.04 1.64 1.54 3bkdA1 LEU 46 HG -0.09 0.07 -0.00 -0.04 1.64 1.58 3bkdA1 LEU 46 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 3bkdA1 LEU 46 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78