============================================================================= 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 8.347 2.010 0.205 -99.200 -91.000 TRP6 13 1.020 7.838 4.313 0.246 -99.200 -91.000 HIS 17 0.900 -5.060 0.871 5.925 -99.200 -91.000 TYR 23 0.840 0.205 8.072 6.128 -99.200 -91.000 TYR 24 0.840 1.126 2.893 -0.412 -99.200 -91.000 TRP 25 1.040 7.368 5.700 7.454 -99.200 -91.000 TRP6 25 1.020 6.994 4.207 9.242 -99.200 -91.000 HIS 26 0.900 11.321 3.289 1.314 -99.200 -91.000 TRP 34 1.040 -0.485 13.251 -0.214 -99.200 -91.000 TRP6 34 1.020 -2.041 12.716 1.477 -99.200 -91.000 TRP 39 1.040 11.828 -2.789 -6.092 -99.200 -91.000 TRP6 39 1.020 12.866 -4.505 -4.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA18 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 2yscA18 GLY 1 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.65 2yscA18 SER 2 H -0.01 0.12 0.08 -0.55 8.46 8.11 2yscA18 SER 2 HA -0.00 0.07 0.42 -0.75 4.49 4.23 2yscA18 SER 2 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 2yscA18 SER 2 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2yscA18 SER 3 H -0.01 0.03 -0.04 -0.55 8.46 7.90 2yscA18 SER 3 HA -0.00 0.16 0.82 -0.75 4.49 4.71 2yscA18 SER 3 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2yscA18 SER 3 HB3 -0.00 0.11 -0.02 -0.04 3.93 3.97 2yscA18 GLY 4 H -0.00 0.10 0.11 -0.55 8.43 8.09 2yscA18 GLY 4 HA2 -0.00 0.09 0.46 -0.51 4.01 4.05 2yscA18 GLY 4 HA3 -0.00 0.03 0.29 -0.51 4.01 3.83 2yscA18 SER 5 H -0.01 0.13 0.15 -0.55 8.46 8.19 2yscA18 SER 5 HA -0.01 0.03 0.32 -0.75 4.49 4.08 2yscA18 SER 5 HB2 0.00 0.13 -0.10 -0.04 3.95 3.95 2yscA18 SER 5 HB3 -0.00 -0.00 0.15 -0.04 3.93 4.04 2yscA18 SER 6 H -0.01 0.06 -0.28 -0.55 8.46 7.68 2yscA18 SER 6 HA -0.01 0.07 0.42 -0.75 4.49 4.22 2yscA18 SER 6 HB2 -0.01 0.16 -0.05 -0.04 3.95 4.00 2yscA18 SER 6 HB3 -0.02 -0.04 -0.00 -0.04 3.93 3.83 2yscA18 GLY 7 H -0.03 0.16 0.19 -0.55 8.43 8.21 2yscA18 GLY 7 HA2 -0.10 0.19 0.87 -0.51 4.01 4.45 2yscA18 GLY 7 HA3 -0.07 0.04 0.26 -0.51 4.01 3.72 2yscA18 GLY 8 H -0.26 0.22 -0.03 -0.55 8.43 7.81 2yscA18 GLY 8 HA2 -0.16 0.07 0.47 -0.51 4.01 3.87 2yscA18 GLY 8 HA3 -0.19 0.02 0.35 -0.51 4.01 3.69 2yscA18 LEU 9 H -0.28 0.10 0.07 -0.55 8.37 7.72 2yscA18 LEU 9 HA -0.43 0.07 0.34 -0.75 4.35 3.58 2yscA18 LEU 9 HB2 -0.20 -0.01 0.02 -0.04 1.64 1.41 2yscA18 LEU 9 HB3 -0.60 0.01 -0.00 -0.04 1.64 1.00 2yscA18 LEU 9 HG -0.31 -0.07 0.06 -0.04 1.64 1.28 2yscA18 LEU 9 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.58 2yscA18 LEU 9 HD23 -0.74 -0.02 -0.09 -0.04 0.89 -0.00 2yscA18 PRO 10 HA -0.68 0.12 0.39 -0.51 4.44 3.77 2yscA18 PRO 10 HB2 0.36 0.10 -0.05 -0.04 2.28 2.64 2yscA18 PRO 10 HB3 0.56 0.01 0.07 -0.04 2.02 2.63 2yscA18 PRO 10 HG2 0.51 -0.05 -0.12 -0.04 2.03 2.33 2yscA18 PRO 10 HG3 0.51 0.10 -0.12 -0.04 2.03 2.48 2yscA18 PRO 10 HD2 -0.15 0.05 0.01 -0.04 3.68 3.54 2yscA18 PRO 10 HD3 -0.06 0.07 -0.07 -0.04 3.65 3.54 2yscA18 PRO 11 HA -0.01 0.06 0.48 -0.51 4.44 4.46 2yscA18 PRO 11 HB2 0.02 0.04 0.10 -0.04 2.28 2.39 2yscA18 PRO 11 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2yscA18 PRO 11 HG2 0.13 0.03 0.18 -0.04 2.03 2.32 2yscA18 PRO 11 HG3 0.14 0.05 0.12 -0.04 2.03 2.29 2yscA18 PRO 11 HD2 0.27 0.08 0.20 -0.04 3.68 4.19 2yscA18 PRO 11 HD3 -0.08 0.16 0.19 -0.04 3.65 3.87 2yscA18 GLY 12 H -0.01 0.24 0.30 -0.55 8.43 8.42 2yscA18 GLY 12 HA2 -0.18 0.04 0.39 -0.51 4.01 3.75 2yscA18 GLY 12 HA3 -0.18 0.10 0.73 -0.51 4.01 4.15 2yscA18 TRP 13 H 0.13 0.27 0.15 -0.55 7.97 7.97 2yscA18 TRP 13 HA -0.18 0.22 0.66 -0.75 4.62 4.57 2yscA18 TRP 13 HB2 -0.14 0.07 0.04 -0.04 3.23 3.16 2yscA18 TRP 13 HB3 -0.05 -0.04 0.00 -0.04 3.23 3.10 2yscA18 TRP 13 HD1 -0.31 0.23 -0.08 -0.04 7.22 7.02 2yscA18 TRP 13 HE1 -0.67 0.05 -0.12 -0.04 10.20 9.43 2yscA18 TRP 13 HE3 0.04 -0.04 -0.52 -0.04 7.59 7.02 2yscA18 TRP 13 HZ2 -0.21 0.03 -0.03 -0.04 7.44 7.20 2yscA18 TRP 13 HZ3 0.12 0.20 -0.19 -0.04 7.13 7.23 2yscA18 TRP 13 HH2 0.02 0.00 -0.08 -0.04 7.19 7.10 2yscA18 ARG 14 H 0.27 0.20 0.24 -0.55 8.46 8.62 2yscA18 ARG 14 HA -0.01 0.06 0.65 -0.75 4.34 4.29 2yscA18 ARG 14 HB2 -0.34 0.06 -0.01 -0.04 1.90 1.57 2yscA18 ARG 14 HB3 0.10 -0.02 -0.08 -0.04 1.80 1.76 2yscA18 ARG 14 HG2 -0.07 -0.04 0.09 -0.04 1.67 1.61 2yscA18 ARG 14 HG3 -0.27 0.24 -0.20 -0.04 1.67 1.40 2yscA18 ARG 14 HD2 -0.16 -0.02 -0.04 -0.04 3.22 2.97 2yscA18 ARG 14 HD3 -0.68 -0.01 -0.08 -0.04 3.22 2.41 2yscA18 LYS 15 H -0.07 0.16 0.12 -0.55 8.42 8.08 2yscA18 LYS 15 HA -0.45 0.22 0.84 -0.75 4.32 4.17 2yscA18 LYS 15 HB2 -0.30 -0.02 0.05 -0.04 1.87 1.56 2yscA18 LYS 15 HB3 -0.19 -0.03 0.18 -0.04 1.79 1.71 2yscA18 LYS 15 HG2 -0.57 -0.04 -0.20 -0.04 1.46 0.62 2yscA18 LYS 15 HG3 -0.54 0.12 -0.09 -0.04 1.46 0.91 2yscA18 LYS 15 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 2yscA18 LYS 15 HD3 -0.20 -0.02 -0.05 -0.04 1.68 1.38 2yscA18 LYS 15 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2yscA18 LYS 15 HE3 0.14 -0.00 -0.04 -0.04 2.99 3.04 2yscA18 ILE 16 H -0.57 0.49 0.38 -0.55 8.25 8.00 2yscA18 ILE 16 HA -0.36 0.15 0.84 -0.75 4.18 4.06 2yscA18 ILE 16 HB -1.18 -0.05 0.01 -0.04 1.89 0.63 2yscA18 ILE 16 HG12 -0.23 0.13 -0.02 -0.04 1.49 1.33 2yscA18 ILE 16 HG13 -0.06 -0.02 -0.06 -0.04 1.21 1.03 2yscA18 ILE 16 HG23 -0.10 -0.02 -0.03 -0.04 0.93 0.75 2yscA18 ILE 16 HD13 0.16 0.02 -0.20 -0.04 0.88 0.82 2yscA18 HIS 17 H -0.17 0.17 0.13 -0.55 8.41 8.00 2yscA18 HIS 17 HA -0.08 0.28 1.09 -0.75 4.63 5.16 2yscA18 HIS 17 HB2 -0.04 -0.04 0.16 -0.04 3.26 3.31 2yscA18 HIS 17 HB3 -0.03 0.04 0.01 -0.04 3.20 3.18 2yscA18 HIS 17 HD2 -0.09 0.05 -0.04 -0.04 6.97 6.85 2yscA18 HIS 17 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.59 2yscA18 ASP 18 H 0.11 0.67 0.29 -0.55 8.40 8.92 2yscA18 ASP 18 HA 0.08 0.22 0.97 -0.75 4.63 5.15 2yscA18 ASP 18 HB2 0.18 0.04 -0.07 -0.04 2.71 2.82 2yscA18 ASP 18 HB3 0.17 -0.14 0.02 -0.04 2.70 2.71 2yscA18 ALA 19 H 0.07 0.16 0.15 -0.55 8.40 8.24 2yscA18 ALA 19 HA 0.05 0.11 0.34 -0.75 4.34 4.08 2yscA18 ALA 19 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2yscA18 ALA 20 H 0.11 -0.07 -0.47 -0.55 8.40 7.42 2yscA18 ALA 20 HA 0.09 0.10 0.47 -0.75 4.34 4.25 2yscA18 ALA 20 HB3 0.18 -0.01 -0.01 -0.04 1.41 1.52 2yscA18 GLY 21 H 0.18 0.06 -0.11 -0.55 8.43 8.01 2yscA18 GLY 21 HA2 0.12 0.10 0.26 -0.51 4.01 3.98 2yscA18 GLY 21 HA3 0.22 0.05 0.50 -0.51 4.01 4.27 2yscA18 THR 22 H 0.24 0.23 0.15 -0.55 8.28 8.35 2yscA18 THR 22 HA 0.01 0.26 1.09 -0.75 4.39 5.00 2yscA18 THR 22 HB 0.10 -0.03 0.13 -0.04 4.32 4.47 2yscA18 THR 22 HG23 -0.13 0.08 -0.05 -0.04 1.22 1.08 2yscA18 TYR 23 H -0.44 0.28 0.25 -0.55 8.29 7.82 2yscA18 TYR 23 HA 0.04 0.29 0.95 -0.75 4.56 5.10 2yscA18 TYR 23 HB2 -0.25 0.18 0.10 -0.04 3.06 3.05 2yscA18 TYR 23 HB3 -0.32 -0.03 -0.12 -0.04 2.98 2.46 2yscA18 TYR 23 HD2 -0.02 0.02 -0.34 -0.04 7.15 6.77 2yscA18 TYR 23 HE2 -0.02 -0.02 -0.13 -0.04 6.85 6.63 2yscA18 TYR 24 H 0.34 0.47 0.23 -0.55 8.29 8.78 2yscA18 TYR 24 HA 0.12 0.22 1.04 -0.75 4.56 5.19 2yscA18 TYR 24 HB2 -0.08 0.09 0.16 -0.04 3.06 3.19 2yscA18 TYR 24 HB3 -0.09 -0.07 -0.01 -0.04 2.98 2.77 2yscA18 TYR 24 HD2 -0.08 0.03 -0.19 -0.04 7.15 6.87 2yscA18 TYR 24 HE2 -0.07 0.00 -0.14 -0.04 6.85 6.60 2yscA18 TRP 25 H 0.49 0.51 0.32 -0.55 7.97 8.74 2yscA18 TRP 25 HA 0.31 0.22 1.02 -0.75 4.62 5.42 2yscA18 TRP 25 HB2 0.23 -0.00 -0.07 -0.04 3.23 3.34 2yscA18 TRP 25 HB3 0.16 0.05 0.10 -0.04 3.23 3.50 2yscA18 TRP 25 HD1 -0.01 -0.01 -0.27 -0.04 7.22 6.88 2yscA18 TRP 25 HE1 -0.06 0.09 -0.19 -0.04 10.20 9.99 2yscA18 TRP 25 HE3 0.03 -0.00 -0.07 -0.04 7.59 7.51 2yscA18 TRP 25 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.32 2yscA18 TRP 25 HZ3 -0.00 -0.02 -0.07 -0.04 7.13 7.00 2yscA18 TRP 25 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.08 2yscA18 HIS 26 H 0.05 0.58 0.13 -0.55 8.41 8.63 2yscA18 HIS 26 HA -1.25 0.11 0.66 -0.75 4.63 3.40 2yscA18 HIS 26 HB2 -2.77 0.14 0.04 -0.04 3.26 0.63 2yscA18 HIS 26 HB3 -0.80 -0.25 -0.05 -0.04 3.20 2.05 2yscA18 HIS 26 HD2 -1.22 -0.03 -0.51 -0.04 6.97 5.16 2yscA18 HIS 26 HE1 -0.01 0.07 -0.06 -0.04 7.75 7.71 2yscA18 VAL 27 H -0.70 0.64 0.10 -0.55 8.24 7.72 2yscA18 VAL 27 HA -0.26 0.06 0.43 -0.75 4.13 3.61 2yscA18 VAL 27 HB -0.42 0.02 0.33 -0.04 2.12 2.01 2yscA18 VAL 27 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.65 2yscA18 VAL 27 HG23 -0.61 0.02 0.04 -0.04 0.95 0.36 2yscA18 PRO 28 HA -0.22 0.13 0.46 -0.51 4.44 4.30 2yscA18 PRO 28 HB2 -0.35 0.06 -0.03 -0.04 2.28 1.92 2yscA18 PRO 28 HB3 -0.25 0.07 0.11 -0.04 2.02 1.91 2yscA18 PRO 28 HG2 -1.78 -0.11 0.04 -0.04 2.03 0.14 2yscA18 PRO 28 HG3 -0.42 0.25 0.10 -0.04 2.03 1.91 2yscA18 PRO 28 HD2 -0.89 -0.09 0.06 -0.04 3.68 2.72 2yscA18 PRO 28 HD3 -0.41 0.19 0.27 -0.04 3.65 3.66 2yscA18 SER 29 H -1.20 0.08 -0.17 -0.55 8.46 6.63 2yscA18 SER 29 HA -0.15 0.16 0.43 -0.75 4.49 4.17 2yscA18 SER 29 HB2 -0.08 0.01 0.05 -0.04 3.95 3.88 2yscA18 SER 29 HB3 -0.06 -0.06 -0.01 -0.04 3.93 3.76 2yscA18 GLY 30 H -0.23 0.03 -1.16 -0.55 8.43 6.52 2yscA18 GLY 30 HA2 0.18 0.21 0.29 -0.51 4.01 4.19 2yscA18 GLY 30 HA3 0.04 -0.01 0.25 -0.51 4.01 3.77 2yscA18 SER 31 H -0.03 -0.09 -0.73 -0.55 8.46 7.06 2yscA18 SER 31 HA 0.10 0.18 0.98 -0.75 4.49 4.99 2yscA18 SER 31 HB2 0.13 -0.11 0.01 -0.04 3.95 3.93 2yscA18 SER 31 HB3 0.18 -0.05 -0.07 -0.04 3.93 3.95 2yscA18 THR 32 H 0.10 0.21 0.16 -0.55 8.28 8.20 2yscA18 THR 32 HA 0.36 0.34 1.18 -0.75 4.39 5.52 2yscA18 THR 32 HB -0.05 0.05 -0.01 -0.04 4.32 4.27 2yscA18 THR 32 HG23 0.13 -0.03 -0.22 -0.04 1.22 1.07 2yscA18 GLN 33 H 0.29 0.45 0.29 -0.55 8.47 8.95 2yscA18 GLN 33 HA 0.01 0.19 0.96 -0.75 4.36 4.77 2yscA18 GLN 33 HB2 0.09 0.13 0.04 -0.04 2.15 2.37 2yscA18 GLN 33 HB3 0.11 -0.19 0.13 -0.04 2.02 2.04 2yscA18 GLN 33 HG2 0.13 0.02 -0.06 -0.04 2.40 2.45 2yscA18 GLN 33 HG3 0.23 -0.05 -0.40 -0.04 2.39 2.12 2yscA18 GLN 33 HE21 0.03 -0.05 -0.12 -0.04 6.97 6.79 2yscA18 GLN 33 HE22 -0.01 -0.02 -0.11 -0.04 7.69 7.52 2yscA18 TRP 34 H 0.24 0.09 0.20 -0.55 7.97 7.96 2yscA18 TRP 34 HA 0.16 0.17 0.79 -0.75 4.62 4.98 2yscA18 TRP 34 HB2 0.06 -0.05 0.14 -0.04 3.23 3.34 2yscA18 TRP 34 HB3 0.07 0.04 0.07 -0.04 3.23 3.37 2yscA18 TRP 34 HD1 0.04 -0.01 0.03 -0.04 7.22 7.24 2yscA18 TRP 34 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 2yscA18 TRP 34 HE3 0.11 0.08 0.06 -0.04 7.59 7.81 2yscA18 TRP 34 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2yscA18 TRP 34 HZ3 0.11 -0.04 -0.15 -0.04 7.13 7.00 2yscA18 TRP 34 HH2 0.02 -0.03 -0.10 -0.04 7.19 7.04 2yscA18 GLN 35 H 0.20 -0.08 0.03 -0.55 8.47 8.07 2yscA18 GLN 35 HA 0.14 0.24 0.79 -0.75 4.36 4.78 2yscA18 GLN 35 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.12 2yscA18 GLN 35 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.08 2yscA18 GLN 35 HG2 0.10 0.08 -0.05 -0.04 2.40 2.48 2yscA18 GLN 35 HG3 0.15 -0.10 -0.04 -0.04 2.39 2.35 2yscA18 GLN 35 HE21 0.02 0.01 0.02 -0.04 6.97 6.99 2yscA18 GLN 35 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 2yscA18 ARG 36 H -0.13 0.11 0.10 -0.55 8.46 7.99 2yscA18 ARG 36 HA -1.15 0.15 0.65 -0.75 4.34 3.24 2yscA18 ARG 36 HB2 -0.38 -0.01 0.07 -0.04 1.90 1.54 2yscA18 ARG 36 HB3 -0.27 -0.04 0.17 -0.04 1.80 1.62 2yscA18 ARG 36 HG2 -0.46 0.19 -0.16 -0.04 1.67 1.20 2yscA18 ARG 36 HG3 -0.86 -0.02 0.00 -0.04 1.67 0.75 2yscA18 ARG 36 HD2 -0.25 -0.05 -0.02 -0.04 3.22 2.86 2yscA18 ARG 36 HD3 -0.19 -0.01 -0.01 -0.04 3.22 2.98 2yscA18 PRO 37 HA -0.33 0.06 0.35 -0.51 4.44 4.00 2yscA18 PRO 37 HB2 -1.02 0.06 0.02 -0.04 2.28 1.30 2yscA18 PRO 37 HB3 -0.78 0.02 0.05 -0.04 2.02 1.28 2yscA18 PRO 37 HG2 -2.35 -0.01 -0.05 -0.04 2.03 -0.42 2yscA18 PRO 37 HG3 -3.41 0.03 -0.02 -0.04 2.03 -1.42 2yscA18 PRO 37 HD2 -1.50 0.04 0.20 -0.04 3.68 2.38 2yscA18 PRO 37 HD3 -0.82 0.35 0.24 -0.04 3.65 3.38 2yscA18 THR 38 H -0.11 0.21 0.18 -0.55 8.28 8.01 2yscA18 THR 38 HA -0.15 0.17 0.60 -0.75 4.39 4.26 2yscA18 THR 38 HB -0.05 0.11 -0.03 -0.04 4.32 4.31 2yscA18 THR 38 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 2yscA18 TRP 39 H 0.45 0.20 0.05 -0.55 7.97 8.12 2yscA18 TRP 39 HA 0.08 0.23 0.76 -0.75 4.62 4.95 2yscA18 TRP 39 HB2 0.09 0.02 0.07 -0.04 3.23 3.37 2yscA18 TRP 39 HB3 0.11 -0.01 -0.08 -0.04 3.23 3.21 2yscA18 TRP 39 HD1 -0.00 -0.08 0.11 -0.04 7.22 7.20 2yscA18 TRP 39 HE1 -0.00 -0.01 0.00 -0.04 10.20 10.15 2yscA18 TRP 39 HE3 0.07 -0.02 0.05 -0.04 7.59 7.64 2yscA18 TRP 39 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 2yscA18 TRP 39 HZ3 0.03 -0.00 0.04 -0.04 7.13 7.15 2yscA18 TRP 39 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16