============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 13 1.040 8.342 2.016 0.216 -99.200 -91.000 TRP6 13 1.020 7.850 4.322 0.301 -99.200 -91.000 HIS 17 0.900 -4.998 1.106 5.691 -99.200 -91.000 TYR 23 0.840 0.320 7.991 6.027 -99.200 -91.000 TYR 24 0.840 1.104 2.890 -0.350 -99.200 -91.000 TRP 25 1.040 7.388 5.767 7.561 -99.200 -91.000 TRP6 25 1.020 7.055 4.282 9.364 -99.200 -91.000 HIS 26 0.900 11.290 3.307 1.373 -99.200 -91.000 TRP 34 1.040 -0.817 13.033 -0.160 -99.200 -91.000 TRP6 34 1.020 -2.508 12.311 1.319 -99.200 -91.000 TRP 39 1.040 11.874 -2.685 -6.124 -99.200 -91.000 TRP6 39 1.020 12.936 -4.396 -4.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA6 GLY 1 HA2 0.01 -0.08 0.21 -0.51 4.01 3.64 2yscA6 GLY 1 HA3 0.01 -0.04 0.16 -0.51 4.01 3.63 2yscA6 SER 2 H -0.01 0.20 0.10 -0.55 8.46 8.21 2yscA6 SER 2 HA -0.00 0.05 0.69 -0.75 4.49 4.48 2yscA6 SER 2 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2yscA6 SER 2 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 2yscA6 SER 3 H -0.00 0.08 0.13 -0.55 8.46 8.12 2yscA6 SER 3 HA -0.01 0.16 0.61 -0.75 4.49 4.50 2yscA6 SER 3 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2yscA6 SER 3 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 2yscA6 GLY 4 H -0.01 0.15 0.11 -0.55 8.43 8.13 2yscA6 GLY 4 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 2yscA6 GLY 4 HA3 -0.01 0.25 0.53 -0.51 4.01 4.26 2yscA6 SER 5 H -0.00 0.12 0.17 -0.55 8.46 8.20 2yscA6 SER 5 HA -0.01 0.10 0.54 -0.75 4.49 4.37 2yscA6 SER 5 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 2yscA6 SER 5 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2yscA6 SER 6 H -0.00 0.07 0.04 -0.55 8.46 8.02 2yscA6 SER 6 HA -0.02 0.21 0.76 -0.75 4.49 4.69 2yscA6 SER 6 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 2yscA6 SER 6 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2yscA6 GLY 7 H -0.03 0.11 -0.02 -0.55 8.43 7.93 2yscA6 GLY 7 HA2 -0.01 0.11 0.56 -0.51 4.01 4.16 2yscA6 GLY 7 HA3 -0.06 0.05 0.34 -0.51 4.01 3.83 2yscA6 GLY 8 H -0.14 0.16 0.10 -0.55 8.43 8.01 2yscA6 GLY 8 HA2 -0.17 -0.00 0.34 -0.51 4.01 3.67 2yscA6 GLY 8 HA3 -0.19 0.22 0.89 -0.51 4.01 4.42 2yscA6 LEU 9 H -0.29 0.18 0.14 -0.55 8.37 7.85 2yscA6 LEU 9 HA -0.40 0.21 0.78 -0.75 4.35 4.18 2yscA6 LEU 9 HB2 -0.18 -0.03 -0.01 -0.04 1.64 1.38 2yscA6 LEU 9 HB3 -0.57 0.01 -0.02 -0.04 1.64 1.02 2yscA6 LEU 9 HG -0.29 -0.16 -0.30 -0.04 1.64 0.84 2yscA6 LEU 9 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.53 2yscA6 LEU 9 HD23 -0.70 -0.02 -0.17 -0.04 0.89 -0.04 2yscA6 PRO 10 HA -0.68 0.11 0.39 -0.51 4.44 3.75 2yscA6 PRO 10 HB2 0.35 0.10 -0.07 -0.04 2.28 2.63 2yscA6 PRO 10 HB3 0.56 0.02 0.04 -0.04 2.02 2.59 2yscA6 PRO 10 HG2 0.51 -0.03 -0.14 -0.04 2.03 2.32 2yscA6 PRO 10 HG3 0.52 0.10 -0.15 -0.04 2.03 2.46 2yscA6 PRO 10 HD2 -0.10 0.09 0.00 -0.04 3.68 3.63 2yscA6 PRO 10 HD3 -0.04 0.07 -0.13 -0.04 3.65 3.51 2yscA6 PRO 11 HA -0.01 0.06 0.49 -0.51 4.44 4.47 2yscA6 PRO 11 HB2 0.02 0.04 0.10 -0.04 2.28 2.40 2yscA6 PRO 11 HB3 0.00 0.04 0.14 -0.04 2.02 2.15 2yscA6 PRO 11 HG2 0.12 0.03 0.18 -0.04 2.03 2.33 2yscA6 PRO 11 HG3 0.13 0.05 0.12 -0.04 2.03 2.29 2yscA6 PRO 11 HD2 0.26 0.09 0.19 -0.04 3.68 4.18 2yscA6 PRO 11 HD3 -0.11 0.15 0.20 -0.04 3.65 3.84 2yscA6 GLY 12 H 0.00 0.22 0.31 -0.55 8.43 8.42 2yscA6 GLY 12 HA2 -0.17 0.04 0.38 -0.51 4.01 3.75 2yscA6 GLY 12 HA3 -0.17 0.10 0.73 -0.51 4.01 4.16 2yscA6 TRP 13 H 0.14 0.26 0.15 -0.55 7.97 7.97 2yscA6 TRP 13 HA -0.14 0.19 0.62 -0.75 4.62 4.54 2yscA6 TRP 13 HB2 -0.12 0.06 0.03 -0.04 3.23 3.16 2yscA6 TRP 13 HB3 -0.03 -0.03 -0.02 -0.04 3.23 3.11 2yscA6 TRP 13 HD1 -0.30 0.21 -0.08 -0.04 7.22 7.01 2yscA6 TRP 13 HE1 -0.62 0.03 -0.14 -0.04 10.20 9.43 2yscA6 TRP 13 HE3 0.06 -0.05 -0.61 -0.04 7.59 6.95 2yscA6 TRP 13 HZ2 -0.20 0.03 -0.05 -0.04 7.44 7.19 2yscA6 TRP 13 HZ3 0.14 0.28 -0.18 -0.04 7.13 7.34 2yscA6 TRP 13 HH2 0.04 -0.01 -0.11 -0.04 7.19 7.07 2yscA6 ARG 14 H 0.30 0.21 0.20 -0.55 8.46 8.62 2yscA6 ARG 14 HA 0.01 0.05 0.65 -0.75 4.34 4.30 2yscA6 ARG 14 HB2 -0.29 0.08 0.00 -0.04 1.90 1.65 2yscA6 ARG 14 HB3 0.11 -0.02 -0.08 -0.04 1.80 1.77 2yscA6 ARG 14 HG2 -0.06 -0.04 0.08 -0.04 1.67 1.61 2yscA6 ARG 14 HG3 -0.24 0.24 -0.20 -0.04 1.67 1.43 2yscA6 ARG 14 HD2 -0.21 -0.01 -0.05 -0.04 3.22 2.91 2yscA6 ARG 14 HD3 -0.59 -0.01 -0.08 -0.04 3.22 2.50 2yscA6 LYS 15 H -0.06 0.15 0.12 -0.55 8.42 8.08 2yscA6 LYS 15 HA -0.39 0.28 0.88 -0.75 4.32 4.34 2yscA6 LYS 15 HB2 -0.25 -0.02 0.06 -0.04 1.87 1.62 2yscA6 LYS 15 HB3 -0.16 -0.04 0.18 -0.04 1.79 1.73 2yscA6 LYS 15 HG2 -0.17 -0.05 -0.18 -0.04 1.46 1.01 2yscA6 LYS 15 HG3 -0.34 0.16 -0.06 -0.04 1.46 1.18 2yscA6 LYS 15 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 2yscA6 LYS 15 HD3 -0.23 -0.00 -0.05 -0.04 1.68 1.35 2yscA6 LYS 15 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.00 2yscA6 LYS 15 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 2yscA6 ILE 16 H -0.49 0.43 0.33 -0.55 8.25 7.97 2yscA6 ILE 16 HA -0.32 0.16 0.86 -0.75 4.18 4.12 2yscA6 ILE 16 HB -1.06 -0.06 -0.01 -0.04 1.89 0.71 2yscA6 ILE 16 HG12 -0.21 0.11 -0.02 -0.04 1.49 1.33 2yscA6 ILE 16 HG13 0.07 -0.01 -0.07 -0.04 1.21 1.16 2yscA6 ILE 16 HG23 -0.09 -0.03 -0.02 -0.04 0.93 0.75 2yscA6 ILE 16 HD13 0.15 0.03 -0.29 -0.04 0.88 0.73 2yscA6 HIS 17 H -0.17 0.17 0.13 -0.55 8.41 8.00 2yscA6 HIS 17 HA -0.11 0.29 1.11 -0.75 4.63 5.17 2yscA6 HIS 17 HB2 -0.05 -0.04 0.17 -0.04 3.26 3.30 2yscA6 HIS 17 HB3 -0.04 0.05 0.01 -0.04 3.20 3.18 2yscA6 HIS 17 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2yscA6 HIS 17 HE1 -0.12 -0.02 -0.13 -0.04 7.75 7.44 2yscA6 ASP 18 H 0.08 0.71 0.29 -0.55 8.40 8.94 2yscA6 ASP 18 HA 0.06 0.22 0.95 -0.75 4.63 5.11 2yscA6 ASP 18 HB2 0.16 -0.07 0.01 -0.04 2.71 2.78 2yscA6 ASP 18 HB3 0.09 -0.06 0.14 -0.04 2.70 2.83 2yscA6 ALA 19 H 0.06 0.15 0.15 -0.55 8.40 8.21 2yscA6 ALA 19 HA 0.04 0.10 0.34 -0.75 4.34 4.08 2yscA6 ALA 19 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2yscA6 ALA 20 H 0.11 -0.04 -0.31 -0.55 8.40 7.61 2yscA6 ALA 20 HA 0.11 0.08 0.41 -0.75 4.34 4.18 2yscA6 ALA 20 HB3 0.21 -0.01 -0.00 -0.04 1.41 1.56 2yscA6 GLY 21 H 0.17 0.04 -0.21 -0.55 8.43 7.88 2yscA6 GLY 21 HA2 0.10 0.10 0.25 -0.51 4.01 3.96 2yscA6 GLY 21 HA3 0.24 0.05 0.52 -0.51 4.01 4.31 2yscA6 THR 22 H 0.24 0.24 0.15 -0.55 8.28 8.37 2yscA6 THR 22 HA -0.00 0.26 1.09 -0.75 4.39 4.99 2yscA6 THR 22 HB 0.04 -0.04 0.12 -0.04 4.32 4.40 2yscA6 THR 22 HG23 -0.06 0.04 -0.05 -0.04 1.22 1.11 2yscA6 TYR 23 H -0.48 0.26 0.25 -0.55 8.29 7.77 2yscA6 TYR 23 HA 0.03 0.32 0.94 -0.75 4.56 5.09 2yscA6 TYR 23 HB2 -0.24 0.15 0.14 -0.04 3.06 3.07 2yscA6 TYR 23 HB3 -0.50 -0.02 -0.10 -0.04 2.98 2.31 2yscA6 TYR 23 HD2 -0.05 -0.00 -0.32 -0.04 7.15 6.73 2yscA6 TYR 23 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 2yscA6 TYR 24 H 0.37 0.49 0.22 -0.55 8.29 8.82 2yscA6 TYR 24 HA 0.18 0.22 1.04 -0.75 4.56 5.25 2yscA6 TYR 24 HB2 -0.09 0.08 0.14 -0.04 3.06 3.15 2yscA6 TYR 24 HB3 -0.11 -0.07 -0.03 -0.04 2.98 2.73 2yscA6 TYR 24 HD2 -0.06 0.02 -0.22 -0.04 7.15 6.84 2yscA6 TYR 24 HE2 -0.05 -0.00 -0.16 -0.04 6.85 6.60 2yscA6 TRP 25 H 0.52 0.59 0.31 -0.55 7.97 8.83 2yscA6 TRP 25 HA 0.33 0.28 1.07 -0.75 4.62 5.55 2yscA6 TRP 25 HB2 0.25 -0.01 -0.04 -0.04 3.23 3.39 2yscA6 TRP 25 HB3 0.21 0.03 0.12 -0.04 3.23 3.55 2yscA6 TRP 25 HD1 0.01 0.04 -0.23 -0.04 7.22 7.00 2yscA6 TRP 25 HE1 -0.05 0.08 -0.17 -0.04 10.20 10.02 2yscA6 TRP 25 HE3 0.05 -0.01 -0.06 -0.04 7.59 7.52 2yscA6 TRP 25 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.33 2yscA6 TRP 25 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.01 2yscA6 TRP 25 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.08 2yscA6 HIS 26 H 0.09 0.81 0.25 -0.55 8.41 9.02 2yscA6 HIS 26 HA -1.19 0.10 0.66 -0.75 4.63 3.45 2yscA6 HIS 26 HB2 -2.73 0.12 0.02 -0.04 3.26 0.63 2yscA6 HIS 26 HB3 -0.79 -0.25 -0.06 -0.04 3.20 2.06 2yscA6 HIS 26 HD2 -1.21 -0.02 -0.56 -0.04 6.97 5.13 2yscA6 HIS 26 HE1 -0.03 0.07 -0.08 -0.04 7.75 7.67 2yscA6 VAL 27 H -0.69 0.66 0.13 -0.55 8.24 7.79 2yscA6 VAL 27 HA -0.32 0.06 0.44 -0.75 4.13 3.55 2yscA6 VAL 27 HB -0.42 0.04 0.33 -0.04 2.12 2.03 2yscA6 VAL 27 HG13 -0.16 -0.02 -0.12 -0.04 0.97 0.63 2yscA6 VAL 27 HG23 -0.68 -0.00 0.04 -0.04 0.95 0.26 2yscA6 PRO 28 HA -0.22 0.13 0.45 -0.51 4.44 4.29 2yscA6 PRO 28 HB2 -0.35 0.06 -0.03 -0.04 2.28 1.91 2yscA6 PRO 28 HB3 -0.25 0.06 0.11 -0.04 2.02 1.90 2yscA6 PRO 28 HG2 -1.78 -0.10 0.03 -0.04 2.03 0.13 2yscA6 PRO 28 HG3 -0.43 0.23 0.09 -0.04 2.03 1.88 2yscA6 PRO 28 HD2 -0.90 -0.08 0.06 -0.04 3.68 2.72 2yscA6 PRO 28 HD3 -0.41 0.18 0.27 -0.04 3.65 3.64 2yscA6 SER 29 H -1.20 0.08 -0.17 -0.55 8.46 6.62 2yscA6 SER 29 HA -0.15 0.15 0.43 -0.75 4.49 4.17 2yscA6 SER 29 HB2 -0.08 0.00 0.03 -0.04 3.95 3.86 2yscA6 SER 29 HB3 -0.06 -0.07 -0.02 -0.04 3.93 3.74 2yscA6 GLY 30 H -0.23 0.02 -1.17 -0.55 8.43 6.51 2yscA6 GLY 30 HA2 0.19 0.21 0.30 -0.51 4.01 4.21 2yscA6 GLY 30 HA3 0.04 -0.02 0.26 -0.51 4.01 3.78 2yscA6 SER 31 H -0.01 -0.08 -0.59 -0.55 8.46 7.23 2yscA6 SER 31 HA 0.11 0.20 0.97 -0.75 4.49 5.01 2yscA6 SER 31 HB2 0.14 -0.11 -0.02 -0.04 3.95 3.92 2yscA6 SER 31 HB3 0.21 -0.05 -0.05 -0.04 3.93 4.00 2yscA6 THR 32 H 0.13 0.22 0.14 -0.55 8.28 8.21 2yscA6 THR 32 HA 0.38 0.38 1.13 -0.75 4.39 5.53 2yscA6 THR 32 HB -0.10 0.02 -0.03 -0.04 4.32 4.18 2yscA6 THR 32 HG23 0.11 0.01 -0.30 -0.04 1.22 1.00 2yscA6 GLN 33 H 0.30 0.42 0.26 -0.55 8.47 8.90 2yscA6 GLN 33 HA 0.06 0.19 0.95 -0.75 4.36 4.81 2yscA6 GLN 33 HB2 0.08 0.13 0.04 -0.04 2.15 2.37 2yscA6 GLN 33 HB3 0.11 -0.16 0.13 -0.04 2.02 2.06 2yscA6 GLN 33 HG2 0.14 0.03 -0.04 -0.04 2.40 2.49 2yscA6 GLN 33 HG3 0.23 -0.08 -0.28 -0.04 2.39 2.23 2yscA6 GLN 33 HE21 0.20 -0.00 -0.03 -0.04 6.97 7.09 2yscA6 GLN 33 HE22 0.31 -0.01 -0.09 -0.04 7.69 7.86 2yscA6 TRP 34 H 0.27 0.10 0.20 -0.55 7.97 7.99 2yscA6 TRP 34 HA 0.17 0.15 0.78 -0.75 4.62 4.96 2yscA6 TRP 34 HB2 0.06 -0.03 0.14 -0.04 3.23 3.36 2yscA6 TRP 34 HB3 0.07 0.04 0.04 -0.04 3.23 3.34 2yscA6 TRP 34 HD1 0.04 -0.00 0.02 -0.04 7.22 7.24 2yscA6 TRP 34 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.15 2yscA6 TRP 34 HE3 0.12 0.08 0.08 -0.04 7.59 7.83 2yscA6 TRP 34 HZ2 0.01 -0.01 -0.06 -0.04 7.44 7.34 2yscA6 TRP 34 HZ3 0.11 -0.05 -0.13 -0.04 7.13 7.02 2yscA6 TRP 34 HH2 0.06 -0.04 -0.13 -0.04 7.19 7.04 2yscA6 GLN 35 H 0.20 -0.08 0.03 -0.55 8.47 8.07 2yscA6 GLN 35 HA 0.14 0.23 0.77 -0.75 4.36 4.74 2yscA6 GLN 35 HB2 0.02 0.01 -0.01 -0.04 2.15 2.13 2yscA6 GLN 35 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 2yscA6 GLN 35 HG2 0.11 0.05 -0.10 -0.04 2.40 2.42 2yscA6 GLN 35 HG3 0.12 -0.06 -0.00 -0.04 2.39 2.40 2yscA6 GLN 35 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2yscA6 GLN 35 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 2yscA6 ARG 36 H -0.13 0.12 0.09 -0.55 8.46 7.99 2yscA6 ARG 36 HA -1.07 0.13 0.60 -0.75 4.34 3.26 2yscA6 ARG 36 HB2 -0.29 -0.03 0.08 -0.04 1.90 1.61 2yscA6 ARG 36 HB3 -0.27 0.00 0.13 -0.04 1.80 1.62 2yscA6 ARG 36 HG2 -0.43 0.13 -0.11 -0.04 1.67 1.22 2yscA6 ARG 36 HG3 -0.94 0.00 -0.02 -0.04 1.67 0.67 2yscA6 ARG 36 HD2 -0.20 -0.05 -0.05 -0.04 3.22 2.87 2yscA6 ARG 36 HD3 -0.15 0.00 -0.03 -0.04 3.22 3.00 2yscA6 PRO 37 HA -0.32 0.06 0.36 -0.51 4.44 4.02 2yscA6 PRO 37 HB2 -1.03 0.04 -0.00 -0.04 2.28 1.25 2yscA6 PRO 37 HB3 -0.83 0.01 0.05 -0.04 2.02 1.21 2yscA6 PRO 37 HG2 -2.10 -0.01 -0.05 -0.04 2.03 -0.17 2yscA6 PRO 37 HG3 -3.02 0.01 -0.03 -0.04 2.03 -1.06 2yscA6 PRO 37 HD2 -1.44 0.03 0.18 -0.04 3.68 2.40 2yscA6 PRO 37 HD3 -0.83 0.35 0.23 -0.04 3.65 3.36 2yscA6 THR 38 H -0.10 0.19 0.18 -0.55 8.28 8.01 2yscA6 THR 38 HA -0.12 0.32 0.72 -0.75 4.39 4.56 2yscA6 THR 38 HB 0.09 -0.10 0.04 -0.04 4.32 4.32 2yscA6 THR 38 HG23 -0.09 0.12 -0.18 -0.04 1.22 1.02 2yscA6 TRP 39 H 0.46 0.21 -0.02 -0.55 7.97 8.07 2yscA6 TRP 39 HA 0.09 0.25 0.76 -0.75 4.62 4.96 2yscA6 TRP 39 HB2 0.09 0.03 0.03 -0.04 3.23 3.34 2yscA6 TRP 39 HB3 0.12 -0.01 -0.11 -0.04 3.23 3.18 2yscA6 TRP 39 HD1 0.00 -0.02 0.00 -0.04 7.22 7.17 2yscA6 TRP 39 HE1 0.00 0.04 -0.06 -0.04 10.20 10.14 2yscA6 TRP 39 HE3 0.07 -0.01 0.02 -0.04 7.59 7.63 2yscA6 TRP 39 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2yscA6 TRP 39 HZ3 0.03 0.00 0.03 -0.04 7.13 7.16 2yscA6 TRP 39 HH2 0.02 -0.00 -0.00 -0.04 7.19 7.16