============================================================================= 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 12 0.900 -2.082 -4.081 -15.237 -99.200 -91.000 TRP 16 1.040 0.187 -3.206 -19.474 -99.200 -91.000 TRP6 16 1.020 -0.473 -2.645 -21.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h95A1 LEU 26 HA 0.01 0.00 0.23 -0.75 4.35 3.84 2h95A1 LEU 26 HB2 0.01 -0.02 0.05 -0.04 1.64 1.64 2h95A1 LEU 26 HB3 0.01 0.04 0.00 -0.04 1.64 1.64 2h95A1 LEU 26 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 2h95A1 LEU 26 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2h95A1 LEU 26 HD23 0.00 0.00 0.05 -0.04 0.89 0.90 2h95A1 VAL 27 H 0.01 0.27 0.12 -0.55 8.24 8.09 2h95A1 VAL 27 HA 0.01 0.09 0.43 -0.75 4.13 3.91 2h95A1 VAL 27 HB 0.01 -0.01 0.14 -0.04 2.12 2.21 2h95A1 VAL 27 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2h95A1 VAL 27 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 2h95A1 VAL 28 H 0.01 0.17 -0.09 -0.55 8.24 7.78 2h95A1 VAL 28 HA 0.01 0.10 0.42 -0.75 4.13 3.91 2h95A1 VAL 28 HB 0.01 -0.00 0.08 -0.04 2.12 2.16 2h95A1 VAL 28 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 2h95A1 VAL 28 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 2h95A1 ALA 29 H 0.01 0.12 -0.27 -0.55 8.40 7.72 2h95A1 ALA 29 HA 0.01 0.07 0.45 -0.75 4.34 4.11 2h95A1 ALA 29 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 2h95A1 ALA 30 H 0.01 0.72 -0.04 -0.55 8.40 8.55 2h95A1 ALA 30 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2h95A1 ALA 30 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2h95A1 SER 31 H 0.02 0.47 -0.44 -0.55 8.46 7.96 2h95A1 SER 31 HA 0.03 0.01 0.43 -0.75 4.49 4.20 2h95A1 SER 31 HB2 0.02 -0.06 0.06 -0.04 3.95 3.92 2h95A1 SER 31 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 2h95A1 ILE 32 H 0.02 0.46 -0.14 -0.55 8.25 8.04 2h95A1 ILE 32 HA 0.02 0.02 0.50 -0.75 4.18 3.97 2h95A1 ILE 32 HB 0.01 0.05 0.23 -0.04 1.89 2.15 2h95A1 ILE 32 HG12 0.01 -0.05 0.05 -0.04 1.49 1.47 2h95A1 ILE 32 HG13 0.01 0.21 0.17 -0.04 1.21 1.56 2h95A1 ILE 32 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 2h95A1 ILE 32 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.77 2h95A1 ILE 33 H 0.03 0.69 0.04 -0.55 8.25 8.46 2h95A1 ILE 33 HA 0.04 0.01 0.43 -0.75 4.18 3.91 2h95A1 ILE 33 HB 0.02 0.04 0.09 -0.04 1.89 2.01 2h95A1 ILE 33 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 2h95A1 ILE 33 HG13 0.01 0.10 0.11 -0.04 1.21 1.38 2h95A1 ILE 33 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2h95A1 ILE 33 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2h95A1 GLY 34 H 0.06 0.70 -0.15 -0.55 8.43 8.50 2h95A1 GLY 34 HA2 0.21 -0.01 0.40 -0.51 4.01 4.10 2h95A1 GLY 34 HA3 0.09 0.09 0.33 -0.51 4.01 4.01 2h95A1 ILE 35 H 0.05 0.53 -0.24 -0.55 8.25 8.04 2h95A1 ILE 35 HA 0.04 0.01 0.45 -0.75 4.18 3.92 2h95A1 ILE 35 HB 0.03 0.05 0.28 -0.04 1.89 2.21 2h95A1 ILE 35 HG12 0.02 -0.09 0.07 -0.04 1.49 1.45 2h95A1 ILE 35 HG13 0.03 0.15 0.22 -0.04 1.21 1.56 2h95A1 ILE 35 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 2h95A1 ILE 35 HD13 0.02 -0.06 -0.02 -0.04 0.88 0.77 2h95A1 LEU 36 H 0.04 0.55 0.07 -0.55 8.37 8.49 2h95A1 LEU 36 HA 0.03 -0.00 0.43 -0.75 4.35 4.05 2h95A1 LEU 36 HB2 0.04 0.04 0.11 -0.04 1.64 1.80 2h95A1 LEU 36 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 2h95A1 LEU 36 HG 0.03 0.18 0.21 -0.04 1.64 2.01 2h95A1 LEU 36 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 2h95A1 LEU 36 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2h95A1 HIS 37 H 0.14 0.61 -0.23 -0.55 8.41 8.39 2h95A1 HIS 37 HA -0.03 -0.04 0.41 -0.75 4.63 4.22 2h95A1 HIS 37 HB2 0.02 -0.11 0.11 -0.04 3.26 3.25 2h95A1 HIS 37 HB3 0.06 0.11 0.22 -0.04 3.20 3.55 2h95A1 HIS 37 HD2 -0.10 -0.03 0.05 -0.04 6.97 6.85 2h95A1 HIS 37 HE1 0.23 -0.02 -0.04 -0.04 7.75 7.87 2h95A1 LEU 38 H 0.05 0.64 -0.21 -0.55 8.37 8.31 2h95A1 LEU 38 HA -0.03 -0.02 0.48 -0.75 4.35 4.03 2h95A1 LEU 38 HB2 0.02 0.12 0.24 -0.04 1.64 1.97 2h95A1 LEU 38 HB3 0.01 -0.10 0.07 -0.04 1.64 1.57 2h95A1 LEU 38 HG 0.03 0.51 0.27 -0.04 1.64 2.42 2h95A1 LEU 38 HD13 0.02 -0.05 -0.03 -0.04 0.93 0.83 2h95A1 LEU 38 HD23 -0.06 -0.04 0.01 -0.04 0.89 0.76 2h95A1 ILE 39 H 0.03 0.57 -0.11 -0.55 8.25 8.19 2h95A1 ILE 39 HA 0.03 -0.01 0.41 -0.75 4.18 3.86 2h95A1 ILE 39 HB 0.01 0.10 0.19 -0.04 1.89 2.15 2h95A1 ILE 39 HG12 0.02 -0.06 0.04 -0.04 1.49 1.44 2h95A1 ILE 39 HG13 0.02 0.31 0.12 -0.04 1.21 1.61 2h95A1 ILE 39 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.80 2h95A1 ILE 39 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 2h95A1 LEU 40 H -0.01 0.58 -0.14 -0.55 8.37 8.26 2h95A1 LEU 40 HA -0.06 -0.04 0.35 -0.75 4.35 3.85 2h95A1 LEU 40 HB2 -0.18 0.15 0.11 -0.04 1.64 1.68 2h95A1 LEU 40 HB3 -0.19 -0.06 0.04 -0.04 1.64 1.39 2h95A1 LEU 40 HG -0.02 0.48 0.16 -0.04 1.64 2.21 2h95A1 LEU 40 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 2h95A1 LEU 40 HD23 -0.04 -0.03 0.01 -0.04 0.89 0.78 2h95A1 TRP 41 H 0.04 0.34 -0.41 -0.55 7.97 7.40 2h95A1 TRP 41 HA -0.02 -0.01 0.39 -0.75 4.62 4.22 2h95A1 TRP 41 HB2 -0.14 0.17 0.22 -0.04 3.23 3.44 2h95A1 TRP 41 HB3 -0.07 -0.04 -0.02 -0.04 3.23 3.06 2h95A1 TRP 41 HD1 -0.60 0.05 -0.02 -0.04 7.22 6.61 2h95A1 TRP 41 HE1 0.27 -0.05 -0.02 -0.04 10.20 10.36 2h95A1 TRP 41 HE3 -0.01 0.05 0.08 -0.04 7.59 7.67 2h95A1 TRP 41 HZ2 0.07 -0.03 -0.01 -0.04 7.44 7.43 2h95A1 TRP 41 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 2h95A1 TRP 41 HH2 0.02 -0.03 -0.00 -0.04 7.19 7.14 2h95A1 ILE 42 H 0.15 0.40 -0.09 -0.55 8.25 8.16 2h95A1 ILE 42 HA 0.10 -0.03 0.40 -0.75 4.18 3.90 2h95A1 ILE 42 HB 0.05 0.08 0.12 -0.04 1.89 2.10 2h95A1 ILE 42 HG12 0.05 -0.07 0.05 -0.04 1.49 1.48 2h95A1 ILE 42 HG13 0.08 0.29 0.18 -0.04 1.21 1.73 2h95A1 ILE 42 HG23 0.03 -0.03 -0.00 -0.04 0.93 0.89 2h95A1 ILE 42 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 2h95A1 LEU 43 H 0.04 0.40 -0.36 -0.55 8.37 7.91 2h95A1 LEU 43 HA 0.02 0.00 0.26 -0.75 4.35 3.89 2h95A1 LEU 43 HB2 -0.02 0.14 0.10 -0.04 1.64 1.83 2h95A1 LEU 43 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.57 2h95A1 LEU 43 HG 0.01 0.30 -0.00 -0.04 1.64 1.90 2h95A1 LEU 43 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.80 2h95A1 LEU 43 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74