============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 12 0.900 7.751 -5.738 -8.084 -99.200 -91.000 HIS 13 0.900 0.952 -4.469 -9.481 -99.200 -91.000 PHE 14 1.000 2.328 -3.801 0.658 -99.200 -91.000 TRP 27 1.040 12.455 1.884 -2.206 -99.200 -91.000 TRP6 27 1.020 11.218 -0.066 -2.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6tB1 PRO 25 HA -0.00 -0.09 0.21 -0.51 4.44 4.05 2k6tB1 PRO 25 HB2 -0.00 -0.01 -0.09 -0.04 2.28 2.13 2k6tB1 PRO 25 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.97 2k6tB1 PRO 25 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2k6tB1 PRO 25 HG3 -0.00 -0.02 0.03 -0.04 2.03 1.99 2k6tB1 PRO 25 HD2 -0.00 -0.01 0.04 -0.04 3.68 3.67 2k6tB1 PRO 25 HD3 -0.00 -0.01 0.04 -0.04 3.65 3.63 2k6tB1 THR 26 H -0.00 0.17 0.06 -0.55 8.28 7.95 2k6tB1 THR 26 HA -0.00 0.11 0.61 -0.75 4.39 4.35 2k6tB1 THR 26 HB -0.01 0.07 0.00 -0.04 4.32 4.35 2k6tB1 THR 26 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.16 2k6tB1 PRO 27 HA -0.00 0.17 0.63 -0.51 4.44 4.74 2k6tB1 PRO 27 HB2 0.00 -0.11 0.12 -0.04 2.28 2.25 2k6tB1 PRO 27 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 2k6tB1 PRO 27 HG2 0.00 0.04 -0.14 -0.04 2.03 1.89 2k6tB1 PRO 27 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 2k6tB1 PRO 27 HD2 -0.00 0.09 0.06 -0.04 3.68 3.79 2k6tB1 PRO 27 HD3 -0.00 0.16 0.12 -0.04 3.65 3.88 2k6tB1 GLU 28 H 0.00 0.12 0.06 -0.55 8.60 8.24 2k6tB1 GLU 28 HA 0.00 0.19 0.61 -0.75 4.29 4.33 2k6tB1 GLU 28 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 2k6tB1 GLU 28 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 2k6tB1 GLU 28 HG2 0.00 -0.02 0.13 -0.04 2.34 2.41 2k6tB1 GLU 28 HG3 0.00 -0.02 0.15 -0.04 2.34 2.43 2k6tB1 MET 29 H 0.00 0.52 0.04 -0.55 8.47 8.49 2k6tB1 MET 29 HA 0.00 -0.02 0.56 -0.75 4.52 4.31 2k6tB1 MET 29 HB2 -0.00 0.05 0.06 -0.04 2.15 2.22 2k6tB1 MET 29 HB3 -0.00 0.02 0.08 -0.04 2.03 2.10 2k6tB1 MET 29 HG2 0.00 0.08 -0.00 -0.04 2.63 2.66 2k6tB1 MET 29 HG3 0.00 -0.05 -0.00 -0.04 2.56 2.47 2k6tB1 MET 29 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2k6tB1 ARG 30 H 0.01 0.10 0.20 -0.55 8.46 8.21 2k6tB1 ARG 30 HA 0.02 0.12 0.42 -0.75 4.34 4.15 2k6tB1 ARG 30 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2k6tB1 ARG 30 HB3 0.02 -0.06 0.01 -0.04 1.80 1.72 2k6tB1 ARG 30 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 2k6tB1 ARG 30 HG3 0.01 0.07 0.01 -0.04 1.67 1.73 2k6tB1 ARG 30 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2k6tB1 ARG 30 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 2k6tB1 GLU 31 H 0.03 0.18 0.07 -0.55 8.60 8.34 2k6tB1 GLU 31 HA 0.03 0.01 0.44 -0.75 4.29 4.02 2k6tB1 GLU 31 HB2 0.02 0.25 -0.13 -0.04 2.09 2.20 2k6tB1 GLU 31 HB3 0.04 -0.03 -0.14 -0.04 1.99 1.82 2k6tB1 GLU 31 HG2 0.05 -0.01 -0.11 -0.04 2.34 2.23 2k6tB1 GLU 31 HG3 0.10 0.04 -0.40 -0.04 2.34 2.03 2k6tB1 LYS 32 H 0.03 0.17 0.07 -0.55 8.42 8.14 2k6tB1 LYS 32 HA 0.02 0.03 0.40 -0.75 4.32 4.02 2k6tB1 LYS 32 HB2 -0.00 0.01 0.16 -0.04 1.87 1.99 2k6tB1 LYS 32 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2k6tB1 LYS 32 HG2 0.00 0.01 0.00 -0.04 1.46 1.44 2k6tB1 LYS 32 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 2k6tB1 LYS 32 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2k6tB1 LYS 32 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2k6tB1 LYS 32 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.93 2k6tB1 LYS 32 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2k6tB1 LEU 33 H 0.04 0.22 0.22 -0.55 8.37 8.31 2k6tB1 LEU 33 HA 0.17 0.05 0.63 -0.75 4.35 4.45 2k6tB1 LEU 33 HB2 0.20 0.04 0.18 -0.04 1.64 2.02 2k6tB1 LEU 33 HB3 0.36 -0.16 -0.22 -0.04 1.64 1.59 2k6tB1 LEU 33 HG 0.13 0.37 0.01 -0.04 1.64 2.12 2k6tB1 LEU 33 HD13 0.25 0.01 -0.02 -0.04 0.93 1.13 2k6tB1 LEU 33 HD23 0.14 0.06 -0.41 -0.04 0.89 0.64 2k6tB1 CYS 34 H -0.03 0.21 0.03 -0.55 8.50 8.16 2k6tB1 CYS 34 HA 0.00 0.27 0.86 -0.75 4.58 4.96 2k6tB1 CYS 34 HB2 -0.11 0.05 0.04 -0.04 2.97 2.91 2k6tB1 CYS 34 HB3 -0.05 -0.03 0.27 -0.04 2.97 3.12 2k6tB1 GLY 35 H 0.13 0.41 -0.13 -0.55 8.43 8.30 2k6tB1 GLY 35 HA2 0.33 0.13 0.34 -0.51 4.01 4.30 2k6tB1 GLY 35 HA3 0.17 0.15 0.45 -0.51 4.01 4.27 2k6tB1 HIS 36 H 0.26 0.51 0.32 -0.55 8.41 8.96 2k6tB1 HIS 36 HA 0.13 0.14 0.53 -0.75 4.63 4.68 2k6tB1 HIS 36 HB2 0.11 0.08 0.19 -0.04 3.26 3.60 2k6tB1 HIS 36 HB3 0.19 0.00 0.10 -0.04 3.20 3.45 2k6tB1 HIS 36 HD2 0.11 -0.04 0.11 -0.04 6.97 7.11 2k6tB1 HIS 36 HE1 0.04 0.05 -0.00 -0.04 7.75 7.80 2k6tB1 HIS 37 H 0.39 0.25 -0.12 -0.55 8.41 8.39 2k6tB1 HIS 37 HA -0.08 0.12 0.44 -0.75 4.63 4.37 2k6tB1 HIS 37 HB2 0.07 -0.39 0.13 -0.04 3.26 3.04 2k6tB1 HIS 37 HB3 0.03 0.15 -0.03 -0.04 3.20 3.31 2k6tB1 HIS 37 HD2 0.01 0.12 0.04 -0.04 6.97 7.09 2k6tB1 HIS 37 HE1 0.02 0.03 0.03 -0.04 7.75 7.79 2k6tB1 PHE 38 H 0.33 -0.08 -0.96 -0.55 8.34 7.07 2k6tB1 PHE 38 HA 0.06 0.09 0.31 -0.75 4.62 4.33 2k6tB1 PHE 38 HB2 0.06 0.03 -0.13 -0.04 3.15 3.07 2k6tB1 PHE 38 HB3 0.09 0.04 -0.04 -0.04 3.06 3.11 2k6tB1 PHE 38 HD2 0.06 -0.01 0.03 -0.04 7.28 7.32 2k6tB1 PHE 38 HE2 0.05 0.01 0.01 -0.04 7.38 7.41 2k6tB1 PHE 38 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 2k6tB1 VAL 39 H 0.13 0.12 -0.56 -0.55 8.24 7.38 2k6tB1 VAL 39 HA -0.12 0.06 0.58 -0.75 4.13 3.89 2k6tB1 VAL 39 HB 0.28 0.06 0.35 -0.04 2.12 2.77 2k6tB1 VAL 39 HG13 0.28 -0.03 -0.13 -0.04 0.97 1.05 2k6tB1 VAL 39 HG23 0.24 -0.02 -0.00 -0.04 0.95 1.14 2k6tB1 ARG 40 H -0.17 0.56 0.11 -0.55 8.46 8.41 2k6tB1 ARG 40 HA -0.41 0.02 0.32 -0.75 4.34 3.53 2k6tB1 ARG 40 HB2 -0.24 0.01 0.18 -0.04 1.90 1.80 2k6tB1 ARG 40 HB3 -0.25 0.03 0.01 -0.04 1.80 1.54 2k6tB1 ARG 40 HG2 -0.31 0.03 0.02 -0.04 1.67 1.36 2k6tB1 ARG 40 HG3 -0.34 -0.02 0.06 -0.04 1.67 1.32 2k6tB1 ARG 40 HD2 -0.66 0.20 -0.13 -0.04 3.22 2.59 2k6tB1 ARG 40 HD3 -0.43 -0.06 -0.08 -0.04 3.22 2.61 2k6tB1 ALA 41 H -0.12 0.64 -0.10 -0.55 8.40 8.28 2k6tB1 ALA 41 HA -0.12 0.02 0.34 -0.75 4.34 3.83 2k6tB1 ALA 41 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2k6tB1 LEU 42 H -0.20 0.32 -0.47 -0.55 8.37 7.47 2k6tB1 LEU 42 HA -0.11 -0.04 0.32 -0.75 4.35 3.77 2k6tB1 LEU 42 HB2 -0.45 0.51 0.40 -0.04 1.64 2.07 2k6tB1 LEU 42 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.51 2k6tB1 LEU 42 HG -0.33 -0.01 0.10 -0.04 1.64 1.35 2k6tB1 LEU 42 HD13 -0.30 -0.02 0.02 -0.04 0.93 0.58 2k6tB1 LEU 42 HD23 -0.00 -0.03 0.07 -0.04 0.89 0.88 2k6tB1 VAL 43 H -0.33 0.57 -0.41 -0.55 8.24 7.52 2k6tB1 VAL 43 HA -0.26 -0.21 0.57 -0.75 4.13 3.48 2k6tB1 VAL 43 HB -0.64 0.03 0.07 -0.04 2.12 1.55 2k6tB1 VAL 43 HG13 -1.44 -0.01 -0.19 -0.04 0.97 -0.71 2k6tB1 VAL 43 HG23 -1.35 0.00 -0.07 -0.04 0.95 -0.51 2k6tB1 ARG 44 H -0.28 0.68 0.16 -0.55 8.46 8.46 2k6tB1 ARG 44 HA -0.15 -0.02 0.33 -0.75 4.34 3.75 2k6tB1 ARG 44 HB2 -0.11 0.06 0.09 -0.04 1.90 1.90 2k6tB1 ARG 44 HB3 -0.10 -0.03 0.02 -0.04 1.80 1.65 2k6tB1 ARG 44 HG2 -0.21 -0.03 0.02 -0.04 1.67 1.40 2k6tB1 ARG 44 HG3 -0.17 -0.08 -0.49 -0.04 1.67 0.88 2k6tB1 ARG 44 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.04 2k6tB1 ARG 44 HD3 -0.12 0.01 -0.03 -0.04 3.22 3.04 2k6tB1 VAL 45 H -0.11 0.49 -0.71 -0.55 8.24 7.36 2k6tB1 VAL 45 HA -0.04 0.02 0.45 -0.75 4.13 3.81 2k6tB1 VAL 45 HB -0.04 -0.01 0.15 -0.04 2.12 2.17 2k6tB1 VAL 45 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.80 2k6tB1 VAL 45 HG23 -0.03 -0.08 -0.15 -0.04 0.95 0.65 2k6tB1 CYS 46 H -0.04 0.54 0.22 -0.55 8.50 8.67 2k6tB1 CYS 46 HA 0.00 0.13 0.73 -0.75 4.58 4.69 2k6tB1 CYS 46 HB2 0.02 -0.06 0.12 -0.04 2.97 3.00 2k6tB1 CYS 46 HB3 0.04 -0.10 0.17 -0.04 2.97 3.04 2k6tB1 GLY 47 H -0.05 0.17 0.43 -0.55 8.43 8.44 2k6tB1 GLY 47 HA2 -0.16 -0.07 0.29 -0.51 4.01 3.56 2k6tB1 GLY 47 HA3 0.03 0.17 0.64 -0.51 4.01 4.33 2k6tB1 GLY 48 H 0.16 0.06 -0.12 -0.55 8.43 7.98 2k6tB1 GLY 48 HA2 0.25 -0.00 0.20 -0.51 4.01 3.95 2k6tB1 GLY 48 HA3 0.85 -0.05 0.21 -0.51 4.01 4.51 2k6tB1 PRO 49 HA -0.03 0.12 0.47 -0.51 4.44 4.48 2k6tB1 PRO 49 HB2 -0.24 -0.01 0.09 -0.04 2.28 2.09 2k6tB1 PRO 49 HB3 -0.18 0.05 0.12 -0.04 2.02 1.97 2k6tB1 PRO 49 HG2 -1.04 -0.31 0.20 -0.04 2.03 0.84 2k6tB1 PRO 49 HG3 -0.58 0.07 0.11 -0.04 2.03 1.59 2k6tB1 PRO 49 HD2 -0.79 0.12 0.12 -0.04 3.68 3.09 2k6tB1 PRO 49 HD3 -0.20 0.11 0.15 -0.04 3.65 3.67 2k6tB1 ARG 50 H -0.50 -0.11 0.13 -0.55 8.46 7.43 2k6tB1 ARG 50 HA 0.16 0.31 0.65 -0.75 4.34 4.70 2k6tB1 ARG 50 HB2 -0.08 -0.12 0.02 -0.04 1.90 1.68 2k6tB1 ARG 50 HB3 0.03 -0.11 0.02 -0.04 1.80 1.70 2k6tB1 ARG 50 HG2 0.03 0.09 0.11 -0.04 1.67 1.86 2k6tB1 ARG 50 HG3 -0.02 0.12 -0.41 -0.04 1.67 1.32 2k6tB1 ARG 50 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 2k6tB1 ARG 50 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.22 2k6tB1 TRP 51 H -0.43 0.01 0.16 -0.55 7.97 7.16 2k6tB1 TRP 51 HA -0.00 -0.00 0.28 -0.75 4.62 4.14 2k6tB1 TRP 51 HB2 -0.01 0.28 -0.03 -0.04 3.23 3.43 2k6tB1 TRP 51 HB3 -0.01 -0.02 0.10 -0.04 3.23 3.26 2k6tB1 TRP 51 HD1 -0.02 0.21 -0.62 -0.04 7.22 6.75 2k6tB1 TRP 51 HE1 -0.03 0.06 -0.76 -0.04 10.20 9.43 2k6tB1 TRP 51 HE3 0.00 0.01 -0.02 -0.04 7.59 7.54 2k6tB1 TRP 51 HZ2 -0.06 -0.01 -0.11 -0.04 7.44 7.22 2k6tB1 TRP 51 HZ3 0.03 -0.03 -0.06 -0.04 7.13 7.03 2k6tB1 TRP 51 HH2 -0.05 -0.02 -0.06 -0.04 7.19 7.02 2k6tB1 SER 52 H 0.07 -0.07 -0.83 -0.55 8.46 7.09 2k6tB1 SER 52 HA 0.08 0.16 0.39 -0.75 4.49 4.37 2k6tB1 SER 52 HB2 0.02 -0.11 0.07 -0.04 3.95 3.89 2k6tB1 SER 52 HB3 0.03 -0.04 -0.05 -0.04 3.93 3.83 2k6tB1 THR 53 H 0.01 0.08 -0.05 -0.55 8.28 7.77 2k6tB1 THR 53 HA -0.01 0.05 0.34 -0.75 4.39 4.02 2k6tB1 THR 53 HB 0.01 0.05 -0.00 -0.04 4.32 4.33 2k6tB1 THR 53 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 2k6tB1 GLU 54 H 0.03 0.46 0.47 -0.55 8.60 9.01 2k6tB1 GLU 54 HA 0.01 0.09 0.52 -0.75 4.29 4.16 2k6tB1 GLU 54 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 2k6tB1 GLU 54 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 2k6tB1 GLU 54 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 2k6tB1 GLU 54 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 2k6tB1 ALA 55 H 0.02 -0.06 -1.32 -0.55 8.40 6.50 2k6tB1 ALA 55 HA 0.02 -0.03 -0.01 -0.75 4.34 3.57 2k6tB1 ALA 55 HB3 0.01 0.06 -0.12 -0.04 1.41 1.32