============================================================================= 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 8.321 1.962 0.203 -99.200 -91.000 TRP6 13 1.020 7.771 4.255 0.252 -99.200 -91.000 HIS 17 0.900 -7.550 2.693 5.680 -99.200 -91.000 TYR 23 0.840 0.204 8.035 5.984 -99.200 -91.000 TYR 24 0.840 1.008 2.858 -0.389 -99.200 -91.000 TRP 25 1.040 7.361 5.838 7.415 -99.200 -91.000 TRP6 25 1.020 7.023 4.427 9.276 -99.200 -91.000 HIS 26 0.900 11.290 3.251 1.379 -99.200 -91.000 TRP 34 1.040 -0.371 13.275 -0.153 -99.200 -91.000 TRP6 34 1.020 -1.369 12.545 1.857 -99.200 -91.000 TRP 39 1.040 11.761 -2.763 -6.131 -99.200 -91.000 TRP6 39 1.020 12.798 -4.494 -4.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA8 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.59 2yscA8 GLY 1 HA3 0.00 -0.06 0.14 -0.51 4.01 3.58 2yscA8 SER 2 H -0.00 0.11 -0.00 -0.55 8.46 8.01 2yscA8 SER 2 HA 0.01 0.23 0.93 -0.75 4.49 4.90 2yscA8 SER 2 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2yscA8 SER 2 HB3 -0.02 0.00 0.00 -0.04 3.93 3.87 2yscA8 SER 3 H 0.00 0.42 -0.03 -0.55 8.46 8.31 2yscA8 SER 3 HA -0.00 0.03 0.47 -0.75 4.49 4.24 2yscA8 SER 3 HB2 -0.00 -0.01 -0.22 -0.04 3.95 3.67 2yscA8 SER 3 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2yscA8 GLY 4 H -0.00 0.08 0.11 -0.55 8.43 8.07 2yscA8 GLY 4 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.87 2yscA8 GLY 4 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2yscA8 SER 5 H -0.01 0.07 0.20 -0.55 8.46 8.18 2yscA8 SER 5 HA -0.00 0.20 0.76 -0.75 4.49 4.69 2yscA8 SER 5 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 2yscA8 SER 5 HB3 0.00 -0.13 0.01 -0.04 3.93 3.77 2yscA8 SER 6 H -0.02 0.21 0.07 -0.55 8.46 8.18 2yscA8 SER 6 HA -0.05 0.22 0.83 -0.75 4.49 4.73 2yscA8 SER 6 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.02 2yscA8 SER 6 HB3 -0.03 0.03 0.19 -0.04 3.93 4.08 2yscA8 GLY 7 H -0.07 0.06 -0.41 -0.55 8.43 7.47 2yscA8 GLY 7 HA2 -0.06 0.19 0.63 -0.51 4.01 4.26 2yscA8 GLY 7 HA3 -0.10 -0.07 0.35 -0.51 4.01 3.68 2yscA8 GLY 8 H -0.19 0.12 0.04 -0.55 8.43 7.85 2yscA8 GLY 8 HA2 -0.21 0.22 0.66 -0.51 4.01 4.17 2yscA8 GLY 8 HA3 -0.14 0.03 0.33 -0.51 4.01 3.72 2yscA8 LEU 9 H -0.29 0.07 -0.03 -0.55 8.37 7.57 2yscA8 LEU 9 HA -0.43 0.20 0.72 -0.75 4.35 4.09 2yscA8 LEU 9 HB2 -0.20 -0.01 0.01 -0.04 1.64 1.40 2yscA8 LEU 9 HB3 -0.62 0.02 -0.02 -0.04 1.64 0.98 2yscA8 LEU 9 HG -0.31 -0.22 -0.02 -0.04 1.64 1.05 2yscA8 LEU 9 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 2yscA8 LEU 9 HD23 -0.71 -0.02 -0.15 -0.04 0.89 -0.03 2yscA8 PRO 10 HA -0.67 0.12 0.36 -0.51 4.44 3.74 2yscA8 PRO 10 HB2 0.35 0.10 -0.05 -0.04 2.28 2.64 2yscA8 PRO 10 HB3 0.56 -0.01 0.05 -0.04 2.02 2.59 2yscA8 PRO 10 HG2 0.49 -0.04 -0.13 -0.04 2.03 2.31 2yscA8 PRO 10 HG3 0.51 0.07 -0.13 -0.04 2.03 2.44 2yscA8 PRO 10 HD2 -0.14 0.06 0.02 -0.04 3.68 3.57 2yscA8 PRO 10 HD3 -0.06 0.13 -0.03 -0.04 3.65 3.65 2yscA8 PRO 11 HA -0.00 0.06 0.49 -0.51 4.44 4.48 2yscA8 PRO 11 HB2 0.02 0.04 0.09 -0.04 2.28 2.38 2yscA8 PRO 11 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2yscA8 PRO 11 HG2 0.13 0.02 0.18 -0.04 2.03 2.31 2yscA8 PRO 11 HG3 0.14 0.05 0.11 -0.04 2.03 2.29 2yscA8 PRO 11 HD2 0.27 0.07 0.19 -0.04 3.68 4.17 2yscA8 PRO 11 HD3 -0.07 0.17 0.18 -0.04 3.65 3.89 2yscA8 GLY 12 H 0.01 0.23 0.29 -0.55 8.43 8.41 2yscA8 GLY 12 HA2 -0.16 0.04 0.39 -0.51 4.01 3.77 2yscA8 GLY 12 HA3 -0.16 0.11 0.79 -0.51 4.01 4.24 2yscA8 TRP 13 H 0.14 0.27 0.14 -0.55 7.97 7.97 2yscA8 TRP 13 HA -0.14 0.19 0.65 -0.75 4.62 4.56 2yscA8 TRP 13 HB2 -0.13 0.07 0.05 -0.04 3.23 3.18 2yscA8 TRP 13 HB3 -0.04 -0.04 0.00 -0.04 3.23 3.11 2yscA8 TRP 13 HD1 -0.31 0.23 -0.09 -0.04 7.22 7.01 2yscA8 TRP 13 HE1 -0.61 0.03 -0.13 -0.04 10.20 9.45 2yscA8 TRP 13 HE3 0.05 -0.03 -0.53 -0.04 7.59 7.03 2yscA8 TRP 13 HZ2 -0.19 0.02 -0.02 -0.04 7.44 7.21 2yscA8 TRP 13 HZ3 0.13 0.22 -0.17 -0.04 7.13 7.27 2yscA8 TRP 13 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2yscA8 ARG 14 H 0.31 0.24 0.24 -0.55 8.46 8.69 2yscA8 ARG 14 HA 0.03 0.05 0.67 -0.75 4.34 4.34 2yscA8 ARG 14 HB2 -0.30 0.06 -0.00 -0.04 1.90 1.62 2yscA8 ARG 14 HB3 0.13 -0.01 -0.08 -0.04 1.80 1.80 2yscA8 ARG 14 HG2 -0.04 -0.04 0.07 -0.04 1.67 1.62 2yscA8 ARG 14 HG3 -0.24 0.25 -0.20 -0.04 1.67 1.44 2yscA8 ARG 14 HD2 -0.23 -0.01 -0.05 -0.04 3.22 2.89 2yscA8 ARG 14 HD3 -0.73 -0.01 -0.09 -0.04 3.22 2.35 2yscA8 LYS 15 H -0.01 0.14 0.13 -0.55 8.42 8.13 2yscA8 LYS 15 HA -0.36 0.23 0.88 -0.75 4.32 4.31 2yscA8 LYS 15 HB2 -0.26 -0.05 0.08 -0.04 1.87 1.60 2yscA8 LYS 15 HB3 -0.09 -0.04 0.19 -0.04 1.79 1.81 2yscA8 LYS 15 HG2 -0.14 -0.01 -0.17 -0.04 1.46 1.10 2yscA8 LYS 15 HG3 -0.40 0.13 -0.08 -0.04 1.46 1.07 2yscA8 LYS 15 HD2 -0.17 0.03 -0.05 -0.04 1.69 1.46 2yscA8 LYS 15 HD3 -0.23 -0.07 -0.03 -0.04 1.68 1.32 2yscA8 LYS 15 HE2 -0.03 -0.09 0.01 -0.04 2.99 2.84 2yscA8 LYS 15 HE3 -0.03 0.07 -0.00 -0.04 2.99 2.99 2yscA8 ILE 16 H -0.44 0.48 0.37 -0.55 8.25 8.11 2yscA8 ILE 16 HA -0.10 0.16 0.85 -0.75 4.18 4.33 2yscA8 ILE 16 HB -1.10 -0.06 -0.00 -0.04 1.89 0.69 2yscA8 ILE 16 HG12 -0.18 0.12 -0.01 -0.04 1.49 1.38 2yscA8 ILE 16 HG13 0.07 -0.02 -0.08 -0.04 1.21 1.14 2yscA8 ILE 16 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.83 2yscA8 ILE 16 HD13 0.23 0.01 -0.32 -0.04 0.88 0.75 2yscA8 HIS 17 H 0.01 0.17 0.13 -0.55 8.41 8.17 2yscA8 HIS 17 HA -0.06 0.27 1.08 -0.75 4.63 5.16 2yscA8 HIS 17 HB2 -0.06 0.01 -0.09 -0.04 3.26 3.08 2yscA8 HIS 17 HB3 -0.03 -0.04 0.15 -0.04 3.20 3.23 2yscA8 HIS 17 HD2 0.01 0.18 -0.16 -0.04 6.97 6.96 2yscA8 HIS 17 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.65 2yscA8 ASP 18 H 0.12 0.62 0.26 -0.55 8.40 8.85 2yscA8 ASP 18 HA 0.12 0.23 0.94 -0.75 4.63 5.17 2yscA8 ASP 18 HB2 0.22 0.03 0.04 -0.04 2.71 2.96 2yscA8 ASP 18 HB3 0.13 -0.18 0.17 -0.04 2.70 2.78 2yscA8 ALA 19 H 0.09 0.13 0.16 -0.55 8.40 8.23 2yscA8 ALA 19 HA 0.07 0.14 0.40 -0.75 4.34 4.20 2yscA8 ALA 19 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 2yscA8 ALA 20 H 0.10 -0.04 -0.18 -0.55 8.40 7.74 2yscA8 ALA 20 HA 0.04 0.09 0.42 -0.75 4.34 4.14 2yscA8 ALA 20 HB3 0.11 -0.01 -0.00 -0.04 1.41 1.47 2yscA8 GLY 21 H 0.14 0.01 -0.26 -0.55 8.43 7.77 2yscA8 GLY 21 HA2 0.02 0.12 0.23 -0.51 4.01 3.87 2yscA8 GLY 21 HA3 0.04 0.06 0.50 -0.51 4.01 4.10 2yscA8 THR 22 H 0.03 0.23 0.16 -0.55 8.28 8.15 2yscA8 THR 22 HA -0.19 0.25 1.10 -0.75 4.39 4.79 2yscA8 THR 22 HB -0.16 -0.05 0.12 -0.04 4.32 4.20 2yscA8 THR 22 HG23 -0.33 0.06 -0.01 -0.04 1.22 0.90 2yscA8 TYR 23 H -0.40 0.32 0.26 -0.55 8.29 7.92 2yscA8 TYR 23 HA 0.20 0.30 0.91 -0.75 4.56 5.21 2yscA8 TYR 23 HB2 -0.04 0.18 0.13 -0.04 3.06 3.28 2yscA8 TYR 23 HB3 0.28 -0.02 -0.13 -0.04 2.98 3.07 2yscA8 TYR 23 HD2 0.15 0.01 -0.34 -0.04 7.15 6.93 2yscA8 TYR 23 HE2 0.07 -0.03 -0.14 -0.04 6.85 6.71 2yscA8 TYR 24 H 0.44 0.50 0.22 -0.55 8.29 8.90 2yscA8 TYR 24 HA 0.17 0.22 1.07 -0.75 4.56 5.28 2yscA8 TYR 24 HB2 -0.07 0.11 0.15 -0.04 3.06 3.20 2yscA8 TYR 24 HB3 -0.10 -0.08 -0.01 -0.04 2.98 2.76 2yscA8 TYR 24 HD2 -0.07 0.02 -0.20 -0.04 7.15 6.87 2yscA8 TYR 24 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.59 2yscA8 TRP 25 H 0.52 0.58 0.32 -0.55 7.97 8.84 2yscA8 TRP 25 HA 0.32 0.19 0.98 -0.75 4.62 5.36 2yscA8 TRP 25 HB2 0.26 0.00 -0.07 -0.04 3.23 3.38 2yscA8 TRP 25 HB3 0.20 0.05 0.09 -0.04 3.23 3.53 2yscA8 TRP 25 HD1 -0.00 -0.05 -0.28 -0.04 7.22 6.84 2yscA8 TRP 25 HE1 -0.06 0.10 -0.18 -0.04 10.20 10.02 2yscA8 TRP 25 HE3 0.07 -0.01 -0.08 -0.04 7.59 7.54 2yscA8 TRP 25 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 2yscA8 TRP 25 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.03 2yscA8 TRP 25 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.09 2yscA8 HIS 26 H 0.09 0.44 0.03 -0.55 8.41 8.41 2yscA8 HIS 26 HA -1.19 0.13 0.70 -0.75 4.63 3.51 2yscA8 HIS 26 HB2 -2.65 0.17 0.04 -0.04 3.26 0.79 2yscA8 HIS 26 HB3 -0.78 -0.26 -0.05 -0.04 3.20 2.07 2yscA8 HIS 26 HD2 -1.16 -0.01 -0.57 -0.04 6.97 5.18 2yscA8 HIS 26 HE1 -0.04 0.06 -0.06 -0.04 7.75 7.65 2yscA8 VAL 27 H -0.68 0.63 0.10 -0.55 8.24 7.75 2yscA8 VAL 27 HA -0.28 0.07 0.44 -0.75 4.13 3.60 2yscA8 VAL 27 HB -0.41 0.04 0.32 -0.04 2.12 2.03 2yscA8 VAL 27 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 2yscA8 VAL 27 HG23 -0.66 -0.00 0.03 -0.04 0.95 0.28 2yscA8 PRO 28 HA -0.22 0.14 0.45 -0.51 4.44 4.30 2yscA8 PRO 28 HB2 -0.35 0.05 -0.03 -0.04 2.28 1.92 2yscA8 PRO 28 HB3 -0.25 0.07 0.11 -0.04 2.02 1.91 2yscA8 PRO 28 HG2 -1.76 -0.11 0.04 -0.04 2.03 0.16 2yscA8 PRO 28 HG3 -0.42 0.25 0.11 -0.04 2.03 1.93 2yscA8 PRO 28 HD2 -0.89 -0.09 0.07 -0.04 3.68 2.73 2yscA8 PRO 28 HD3 -0.40 0.19 0.26 -0.04 3.65 3.66 2yscA8 SER 29 H -1.20 0.09 -0.16 -0.55 8.46 6.65 2yscA8 SER 29 HA -0.16 0.15 0.43 -0.75 4.49 4.16 2yscA8 SER 29 HB2 -0.07 0.00 0.05 -0.04 3.95 3.89 2yscA8 SER 29 HB3 -0.07 -0.05 -0.00 -0.04 3.93 3.76 2yscA8 GLY 30 H -0.24 0.02 -1.12 -0.55 8.43 6.54 2yscA8 GLY 30 HA2 0.19 0.22 0.29 -0.51 4.01 4.20 2yscA8 GLY 30 HA3 0.04 -0.00 0.24 -0.51 4.01 3.77 2yscA8 SER 31 H -0.03 -0.12 -0.88 -0.55 8.46 6.88 2yscA8 SER 31 HA 0.08 0.17 0.96 -0.75 4.49 4.93 2yscA8 SER 31 HB2 0.13 -0.12 0.04 -0.04 3.95 3.95 2yscA8 SER 31 HB3 0.14 -0.03 -0.05 -0.04 3.93 3.94 2yscA8 THR 32 H 0.06 0.22 0.14 -0.55 8.28 8.16 2yscA8 THR 32 HA 0.35 0.29 1.13 -0.75 4.39 5.41 2yscA8 THR 32 HB -0.08 0.05 -0.02 -0.04 4.32 4.23 2yscA8 THR 32 HG23 0.12 -0.02 -0.17 -0.04 1.22 1.11 2yscA8 GLN 33 H 0.29 0.43 0.29 -0.55 8.47 8.94 2yscA8 GLN 33 HA -0.11 0.18 0.93 -0.75 4.36 4.61 2yscA8 GLN 33 HB2 0.08 0.13 0.03 -0.04 2.15 2.36 2yscA8 GLN 33 HB3 0.07 -0.18 0.11 -0.04 2.02 1.98 2yscA8 GLN 33 HG2 0.09 0.02 -0.07 -0.04 2.40 2.39 2yscA8 GLN 33 HG3 0.21 -0.04 -0.35 -0.04 2.39 2.17 2yscA8 GLN 33 HE21 0.20 -0.01 -0.03 -0.04 6.97 7.09 2yscA8 GLN 33 HE22 0.28 0.01 -0.10 -0.04 7.69 7.84 2yscA8 TRP 34 H 0.13 0.09 0.19 -0.55 7.97 7.84 2yscA8 TRP 34 HA 0.15 0.15 0.75 -0.75 4.62 4.92 2yscA8 TRP 34 HB2 0.05 -0.05 0.14 -0.04 3.23 3.33 2yscA8 TRP 34 HB3 0.06 0.04 0.06 -0.04 3.23 3.35 2yscA8 TRP 34 HD1 0.03 -0.01 0.03 -0.04 7.22 7.23 2yscA8 TRP 34 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 2yscA8 TRP 34 HE3 0.13 0.09 0.06 -0.04 7.59 7.83 2yscA8 TRP 34 HZ2 -0.03 -0.01 -0.05 -0.04 7.44 7.31 2yscA8 TRP 34 HZ3 0.13 -0.05 -0.20 -0.04 7.13 6.97 2yscA8 TRP 34 HH2 -0.05 -0.04 -0.10 -0.04 7.19 6.95 2yscA8 GLN 35 H 0.18 -0.08 0.02 -0.55 8.47 8.04 2yscA8 GLN 35 HA 0.12 0.23 0.76 -0.75 4.36 4.71 2yscA8 GLN 35 HB2 0.02 -0.00 -0.01 -0.04 2.15 2.11 2yscA8 GLN 35 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 2yscA8 GLN 35 HG2 0.09 0.08 -0.06 -0.04 2.40 2.47 2yscA8 GLN 35 HG3 0.13 -0.09 -0.02 -0.04 2.39 2.37 2yscA8 GLN 35 HE21 0.03 0.02 0.01 -0.04 6.97 6.98 2yscA8 GLN 35 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2yscA8 ARG 36 H -0.16 0.11 0.10 -0.55 8.46 7.96 2yscA8 ARG 36 HA -1.14 0.14 0.61 -0.75 4.34 3.20 2yscA8 ARG 36 HB2 -0.45 -0.01 0.06 -0.04 1.90 1.47 2yscA8 ARG 36 HB3 -0.28 -0.04 0.16 -0.04 1.80 1.60 2yscA8 ARG 36 HG2 -0.40 0.14 -0.17 -0.04 1.67 1.20 2yscA8 ARG 36 HG3 -0.78 0.01 -0.03 -0.04 1.67 0.83 2yscA8 ARG 36 HD2 -0.28 -0.02 -0.01 -0.04 3.22 2.86 2yscA8 ARG 36 HD3 -0.20 0.00 -0.00 -0.04 3.22 2.98 2yscA8 PRO 37 HA -0.34 0.06 0.36 -0.51 4.44 4.00 2yscA8 PRO 37 HB2 -1.14 0.04 0.00 -0.04 2.28 1.14 2yscA8 PRO 37 HB3 -1.01 0.03 0.06 -0.04 2.02 1.06 2yscA8 PRO 37 HG2 -2.19 -0.02 -0.04 -0.04 2.03 -0.27 2yscA8 PRO 37 HG3 -3.50 0.02 -0.02 -0.04 2.03 -1.52 2yscA8 PRO 37 HD2 -1.44 0.02 0.19 -0.04 3.68 2.41 2yscA8 PRO 37 HD3 -0.86 0.34 0.24 -0.04 3.65 3.33 2yscA8 THR 38 H -0.09 0.19 0.19 -0.55 8.28 8.03 2yscA8 THR 38 HA -0.13 0.25 0.72 -0.75 4.39 4.47 2yscA8 THR 38 HB 0.09 0.06 0.08 -0.04 4.32 4.51 2yscA8 THR 38 HG23 -0.10 0.03 -0.30 -0.04 1.22 0.81 2yscA8 TRP 39 H 0.45 0.28 0.10 -0.55 7.97 8.25 2yscA8 TRP 39 HA 0.09 0.24 0.79 -0.75 4.62 4.98 2yscA8 TRP 39 HB2 0.09 0.02 0.06 -0.04 3.23 3.36 2yscA8 TRP 39 HB3 0.11 -0.01 -0.06 -0.04 3.23 3.22 2yscA8 TRP 39 HD1 -0.00 -0.04 0.11 -0.04 7.22 7.24 2yscA8 TRP 39 HE1 -0.00 0.01 -0.02 -0.04 10.20 10.15 2yscA8 TRP 39 HE3 0.07 -0.02 0.03 -0.04 7.59 7.63 2yscA8 TRP 39 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 2yscA8 TRP 39 HZ3 0.03 -0.00 0.02 -0.04 7.13 7.15 2yscA8 TRP 39 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.15