============================================================================= 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 8.179 2.026 0.269 -99.200 -91.000 TRP6 13 1.020 7.688 4.330 0.395 -99.200 -91.000 HIS 17 0.900 -5.430 1.012 6.077 -99.200 -91.000 TYR 23 0.840 0.329 8.016 5.945 -99.200 -91.000 TYR 24 0.840 1.172 2.623 -0.201 -99.200 -91.000 TRP 25 1.040 7.467 5.751 7.511 -99.200 -91.000 TRP6 25 1.020 7.184 4.317 9.362 -99.200 -91.000 HIS 26 0.900 11.341 3.155 1.307 -99.200 -91.000 TRP 34 1.040 -0.826 12.752 -0.052 -99.200 -91.000 TRP6 34 1.020 -2.021 12.130 1.885 -99.200 -91.000 TRP 39 1.040 10.957 -2.244 -6.058 -99.200 -91.000 TRP6 39 1.020 11.975 -3.716 -4.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA17 GLY 1 HA2 0.00 -0.10 0.17 -0.51 4.01 3.57 2yscA17 GLY 1 HA3 0.00 -0.00 0.14 -0.51 4.01 3.64 2yscA17 SER 2 H 0.00 0.05 0.08 -0.55 8.46 8.04 2yscA17 SER 2 HA 0.00 0.15 0.57 -0.75 4.49 4.45 2yscA17 SER 2 HB2 0.00 -0.08 0.18 -0.04 3.95 4.01 2yscA17 SER 2 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 2yscA17 SER 3 H 0.00 0.02 0.07 -0.55 8.46 8.01 2yscA17 SER 3 HA 0.00 0.08 0.50 -0.75 4.49 4.32 2yscA17 SER 3 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2yscA17 SER 3 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2yscA17 GLY 4 H -0.00 0.15 0.12 -0.55 8.43 8.16 2yscA17 GLY 4 HA2 -0.02 0.17 0.60 -0.51 4.01 4.25 2yscA17 GLY 4 HA3 -0.02 0.04 0.42 -0.51 4.01 3.95 2yscA17 SER 5 H -0.01 0.42 -0.12 -0.55 8.46 8.21 2yscA17 SER 5 HA -0.00 0.20 0.77 -0.75 4.49 4.71 2yscA17 SER 5 HB2 -0.00 -0.05 -0.07 -0.04 3.95 3.79 2yscA17 SER 5 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2yscA17 SER 6 H -0.02 0.31 -0.41 -0.55 8.46 7.79 2yscA17 SER 6 HA -0.00 0.11 0.48 -0.75 4.49 4.32 2yscA17 SER 6 HB2 -0.00 0.12 -0.27 -0.04 3.95 3.76 2yscA17 SER 6 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.77 2yscA17 GLY 7 H -0.01 0.16 -0.00 -0.55 8.43 8.03 2yscA17 GLY 7 HA2 -0.10 0.23 0.75 -0.51 4.01 4.38 2yscA17 GLY 7 HA3 -0.04 0.03 0.32 -0.51 4.01 3.82 2yscA17 GLY 8 H -0.04 0.18 -0.12 -0.55 8.43 7.90 2yscA17 GLY 8 HA2 0.05 0.16 0.85 -0.51 4.01 4.56 2yscA17 GLY 8 HA3 0.15 -0.01 0.31 -0.51 4.01 3.95 2yscA17 LEU 9 H -0.11 0.23 0.12 -0.55 8.37 8.07 2yscA17 LEU 9 HA -0.59 0.25 0.89 -0.75 4.35 4.15 2yscA17 LEU 9 HB2 -0.21 -0.02 0.01 -0.04 1.64 1.37 2yscA17 LEU 9 HB3 -0.67 -0.00 -0.00 -0.04 1.64 0.92 2yscA17 LEU 9 HG -0.31 -0.05 -0.34 -0.04 1.64 0.90 2yscA17 LEU 9 HD13 -0.35 -0.01 -0.10 -0.04 0.93 0.43 2yscA17 LEU 9 HD23 -0.84 0.05 -0.18 -0.04 0.89 -0.13 2yscA17 PRO 10 HA -1.70 0.11 0.39 -0.51 4.44 2.73 2yscA17 PRO 10 HB2 -0.32 0.09 -0.07 -0.04 2.28 1.95 2yscA17 PRO 10 HB3 -1.48 0.02 0.06 -0.04 2.02 0.57 2yscA17 PRO 10 HG2 -0.06 -0.04 -0.13 -0.04 2.03 1.77 2yscA17 PRO 10 HG3 -0.18 0.05 -0.12 -0.04 2.03 1.74 2yscA17 PRO 10 HD2 -0.47 0.10 0.05 -0.04 3.68 3.32 2yscA17 PRO 10 HD3 -0.99 0.11 0.02 -0.04 3.65 2.75 2yscA17 PRO 11 HA -0.04 0.07 0.49 -0.51 4.44 4.45 2yscA17 PRO 11 HB2 -0.01 0.04 0.12 -0.04 2.28 2.39 2yscA17 PRO 11 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2yscA17 PRO 11 HG2 0.04 0.03 0.18 -0.04 2.03 2.24 2yscA17 PRO 11 HG3 0.13 0.05 0.12 -0.04 2.03 2.28 2yscA17 PRO 11 HD2 -0.16 0.08 0.19 -0.04 3.68 3.76 2yscA17 PRO 11 HD3 0.01 0.15 0.20 -0.04 3.65 3.96 2yscA17 GLY 12 H -0.05 0.22 0.33 -0.55 8.43 8.38 2yscA17 GLY 12 HA2 -0.21 0.04 0.38 -0.51 4.01 3.71 2yscA17 GLY 12 HA3 -0.22 0.09 0.68 -0.51 4.01 4.05 2yscA17 TRP 13 H 0.04 0.24 0.18 -0.55 7.97 7.89 2yscA17 TRP 13 HA -0.21 0.23 0.64 -0.75 4.62 4.53 2yscA17 TRP 13 HB2 -0.21 0.07 0.04 -0.04 3.23 3.10 2yscA17 TRP 13 HB3 -0.07 -0.04 -0.02 -0.04 3.23 3.07 2yscA17 TRP 13 HD1 -0.58 0.20 -0.07 -0.04 7.22 6.73 2yscA17 TRP 13 HE1 -0.91 0.01 -0.18 -0.04 10.20 9.08 2yscA17 TRP 13 HE3 0.03 -0.08 -0.55 -0.04 7.59 6.95 2yscA17 TRP 13 HZ2 -0.25 0.02 -0.09 -0.04 7.44 7.07 2yscA17 TRP 13 HZ3 0.11 0.24 -0.20 -0.04 7.13 7.24 2yscA17 TRP 13 HH2 -0.00 -0.02 -0.11 -0.04 7.19 7.01 2yscA17 ARG 14 H 0.29 0.18 0.25 -0.55 8.46 8.63 2yscA17 ARG 14 HA 0.01 0.08 0.74 -0.75 4.34 4.43 2yscA17 ARG 14 HB2 -0.15 0.06 0.06 -0.04 1.90 1.83 2yscA17 ARG 14 HB3 0.16 -0.01 -0.08 -0.04 1.80 1.83 2yscA17 ARG 14 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.58 2yscA17 ARG 14 HG3 -0.24 0.26 -0.25 -0.04 1.67 1.40 2yscA17 ARG 14 HD2 -1.49 0.01 -0.10 -0.04 3.22 1.60 2yscA17 ARG 14 HD3 0.13 -0.04 -0.05 -0.04 3.22 3.22 2yscA17 LYS 15 H -0.04 0.16 0.12 -0.55 8.42 8.11 2yscA17 LYS 15 HA -0.42 0.24 0.85 -0.75 4.32 4.24 2yscA17 LYS 15 HB2 -0.22 -0.01 0.06 -0.04 1.87 1.65 2yscA17 LYS 15 HB3 -0.17 -0.04 0.19 -0.04 1.79 1.72 2yscA17 LYS 15 HG2 -0.60 -0.04 -0.24 -0.04 1.46 0.55 2yscA17 LYS 15 HG3 -0.53 0.11 -0.04 -0.04 1.46 0.97 2yscA17 LYS 15 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 2yscA17 LYS 15 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.51 2yscA17 LYS 15 HE2 0.20 0.01 -0.06 -0.04 2.99 3.09 2yscA17 LYS 15 HE3 -0.14 0.04 -0.06 -0.04 2.99 2.79 2yscA17 ILE 16 H -0.53 0.47 0.35 -0.55 8.25 7.99 2yscA17 ILE 16 HA -0.29 0.16 0.86 -0.75 4.18 4.16 2yscA17 ILE 16 HB -1.03 -0.05 -0.02 -0.04 1.89 0.74 2yscA17 ILE 16 HG12 -0.19 0.13 -0.07 -0.04 1.49 1.32 2yscA17 ILE 16 HG13 -0.00 -0.02 -0.08 -0.04 1.21 1.06 2yscA17 ILE 16 HG23 -0.08 -0.02 -0.02 -0.04 0.93 0.77 2yscA17 ILE 16 HD13 0.14 -0.01 -0.24 -0.04 0.88 0.73 2yscA17 HIS 17 H -0.12 0.17 0.13 -0.55 8.41 8.05 2yscA17 HIS 17 HA -0.08 0.28 1.08 -0.75 4.63 5.16 2yscA17 HIS 17 HB2 -0.04 -0.04 0.15 -0.04 3.26 3.30 2yscA17 HIS 17 HB3 -0.02 0.03 0.02 -0.04 3.20 3.19 2yscA17 HIS 17 HD2 -0.07 0.07 0.04 -0.04 6.97 6.96 2yscA17 HIS 17 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 2yscA17 ASP 18 H 0.12 0.61 0.27 -0.55 8.40 8.85 2yscA17 ASP 18 HA 0.09 0.23 0.95 -0.75 4.63 5.14 2yscA17 ASP 18 HB2 0.19 0.04 -0.07 -0.04 2.71 2.83 2yscA17 ASP 18 HB3 0.20 -0.14 0.02 -0.04 2.70 2.74 2yscA17 ALA 19 H 0.07 0.15 0.16 -0.55 8.40 8.24 2yscA17 ALA 19 HA 0.04 0.12 0.38 -0.75 4.34 4.13 2yscA17 ALA 19 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2yscA17 ALA 20 H 0.12 -0.05 -0.30 -0.55 8.40 7.63 2yscA17 ALA 20 HA 0.06 0.10 0.44 -0.75 4.34 4.18 2yscA17 ALA 20 HB3 0.19 -0.01 -0.01 -0.04 1.41 1.55 2yscA17 GLY 21 H 0.19 0.04 -0.23 -0.55 8.43 7.89 2yscA17 GLY 21 HA2 0.09 0.10 0.24 -0.51 4.01 3.92 2yscA17 GLY 21 HA3 0.14 0.06 0.53 -0.51 4.01 4.22 2yscA17 THR 22 H 0.22 0.23 0.14 -0.55 8.28 8.32 2yscA17 THR 22 HA 0.05 0.23 1.07 -0.75 4.39 4.99 2yscA17 THR 22 HB 0.10 -0.03 0.14 -0.04 4.32 4.49 2yscA17 THR 22 HG23 -0.13 0.06 -0.03 -0.04 1.22 1.08 2yscA17 TYR 23 H -0.38 0.23 0.22 -0.55 8.29 7.81 2yscA17 TYR 23 HA 0.13 0.36 1.01 -0.75 4.56 5.30 2yscA17 TYR 23 HB2 -0.24 0.20 0.07 -0.04 3.06 3.05 2yscA17 TYR 23 HB3 -0.17 -0.07 -0.15 -0.04 2.98 2.56 2yscA17 TYR 23 HD2 0.05 0.03 -0.36 -0.04 7.15 6.82 2yscA17 TYR 23 HE2 0.02 -0.03 -0.15 -0.04 6.85 6.65 2yscA17 TYR 24 H 0.36 0.62 0.29 -0.55 8.29 9.01 2yscA17 TYR 24 HA 0.14 0.24 1.06 -0.75 4.56 5.25 2yscA17 TYR 24 HB2 -0.20 0.10 0.12 -0.04 3.06 3.04 2yscA17 TYR 24 HB3 -0.17 -0.08 -0.03 -0.04 2.98 2.66 2yscA17 TYR 24 HD2 -0.09 0.05 -0.22 -0.04 7.15 6.85 2yscA17 TYR 24 HE2 -0.07 0.00 -0.14 -0.04 6.85 6.60 2yscA17 TRP 25 H 0.55 0.47 0.32 -0.55 7.97 8.76 2yscA17 TRP 25 HA 0.33 0.25 1.05 -0.75 4.62 5.49 2yscA17 TRP 25 HB2 0.24 -0.00 -0.08 -0.04 3.23 3.35 2yscA17 TRP 25 HB3 0.18 0.04 0.10 -0.04 3.23 3.51 2yscA17 TRP 25 HD1 -0.03 0.01 -0.29 -0.04 7.22 6.87 2yscA17 TRP 25 HE1 -0.08 0.08 -0.18 -0.04 10.20 9.97 2yscA17 TRP 25 HE3 0.04 -0.01 -0.07 -0.04 7.59 7.51 2yscA17 TRP 25 HZ2 -0.05 0.02 -0.06 -0.04 7.44 7.31 2yscA17 TRP 25 HZ3 -0.00 -0.02 -0.06 -0.04 7.13 7.01 2yscA17 TRP 25 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 2yscA17 HIS 26 H -0.05 0.68 0.15 -0.55 8.41 8.65 2yscA17 HIS 26 HA -1.33 0.12 0.63 -0.75 4.63 3.30 2yscA17 HIS 26 HB2 -3.14 0.14 0.03 -0.04 3.26 0.25 2yscA17 HIS 26 HB3 -0.89 -0.27 -0.06 -0.04 3.20 1.94 2yscA17 HIS 26 HD2 -1.21 -0.03 -0.56 -0.04 6.97 5.13 2yscA17 HIS 26 HE1 -0.18 0.08 -0.09 -0.04 7.75 7.51 2yscA17 VAL 27 H -0.74 0.69 0.16 -0.55 8.24 7.80 2yscA17 VAL 27 HA -0.38 0.06 0.43 -0.75 4.13 3.48 2yscA17 VAL 27 HB -0.46 0.04 0.31 -0.04 2.12 1.97 2yscA17 VAL 27 HG13 -0.19 -0.02 -0.13 -0.04 0.97 0.59 2yscA17 VAL 27 HG23 -0.72 0.00 0.03 -0.04 0.95 0.22 2yscA17 PRO 28 HA -0.26 0.13 0.45 -0.51 4.44 4.26 2yscA17 PRO 28 HB2 -0.40 0.06 -0.03 -0.04 2.28 1.87 2yscA17 PRO 28 HB3 -0.29 0.06 0.10 -0.04 2.02 1.85 2yscA17 PRO 28 HG2 -1.86 -0.10 0.03 -0.04 2.03 0.06 2yscA17 PRO 28 HG3 -0.50 0.22 0.08 -0.04 2.03 1.80 2yscA17 PRO 28 HD2 -0.93 -0.08 0.07 -0.04 3.68 2.70 2yscA17 PRO 28 HD3 -0.46 0.19 0.26 -0.04 3.65 3.60 2yscA17 SER 29 H -1.25 0.09 -0.17 -0.55 8.46 6.57 2yscA17 SER 29 HA -0.19 0.16 0.43 -0.75 4.49 4.14 2yscA17 SER 29 HB2 -0.14 0.01 0.03 -0.04 3.95 3.81 2yscA17 SER 29 HB3 -0.12 -0.07 -0.02 -0.04 3.93 3.68 2yscA17 GLY 30 H -0.28 0.03 -1.15 -0.55 8.43 6.48 2yscA17 GLY 30 HA2 0.14 0.21 0.29 -0.51 4.01 4.14 2yscA17 GLY 30 HA3 0.01 -0.02 0.24 -0.51 4.01 3.74 2yscA17 SER 31 H -0.09 -0.11 -0.76 -0.55 8.46 6.96 2yscA17 SER 31 HA 0.07 0.17 0.95 -0.75 4.49 4.93 2yscA17 SER 31 HB2 0.13 -0.12 0.00 -0.04 3.95 3.92 2yscA17 SER 31 HB3 0.17 -0.04 -0.05 -0.04 3.93 3.97 2yscA17 THR 32 H 0.08 0.21 0.14 -0.55 8.28 8.16 2yscA17 THR 32 HA 0.36 0.37 1.18 -0.75 4.39 5.55 2yscA17 THR 32 HB -0.17 0.03 -0.02 -0.04 4.32 4.12 2yscA17 THR 32 HG23 0.11 -0.02 -0.20 -0.04 1.22 1.06 2yscA17 GLN 33 H 0.27 0.44 0.26 -0.55 8.47 8.89 2yscA17 GLN 33 HA -0.10 0.17 0.97 -0.75 4.36 4.65 2yscA17 GLN 33 HB2 0.04 0.15 -0.00 -0.04 2.15 2.30 2yscA17 GLN 33 HB3 0.07 -0.13 0.10 -0.04 2.02 2.01 2yscA17 GLN 33 HG2 0.09 0.06 -0.21 -0.04 2.40 2.30 2yscA17 GLN 33 HG3 0.24 -0.01 -0.24 -0.04 2.39 2.34 2yscA17 GLN 33 HE21 -0.03 0.07 -0.15 -0.04 6.97 6.82 2yscA17 GLN 33 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 2yscA17 TRP 34 H 0.15 0.09 0.19 -0.55 7.97 7.85 2yscA17 TRP 34 HA 0.17 0.11 0.68 -0.75 4.62 4.82 2yscA17 TRP 34 HB2 0.06 -0.05 0.16 -0.04 3.23 3.36 2yscA17 TRP 34 HB3 0.08 0.05 0.04 -0.04 3.23 3.36 2yscA17 TRP 34 HD1 0.03 -0.00 0.05 -0.04 7.22 7.26 2yscA17 TRP 34 HE1 0.01 0.01 -0.01 -0.04 10.20 10.16 2yscA17 TRP 34 HE3 0.14 0.13 -0.04 -0.04 7.59 7.78 2yscA17 TRP 34 HZ2 -0.01 -0.00 -0.06 -0.04 7.44 7.33 2yscA17 TRP 34 HZ3 0.18 -0.08 -0.27 -0.04 7.13 6.92 2yscA17 TRP 34 HH2 0.03 -0.05 -0.12 -0.04 7.19 7.00 2yscA17 GLN 35 H 0.22 -0.07 0.04 -0.55 8.47 8.11 2yscA17 GLN 35 HA 0.15 0.18 0.62 -0.75 4.36 4.56 2yscA17 GLN 35 HB2 0.03 0.00 -0.02 -0.04 2.15 2.12 2yscA17 GLN 35 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 2yscA17 GLN 35 HG2 0.09 0.05 0.01 -0.04 2.40 2.51 2yscA17 GLN 35 HG3 0.15 -0.11 0.04 -0.04 2.39 2.43 2yscA17 GLN 35 HE21 0.05 -0.01 0.02 -0.04 6.97 6.98 2yscA17 GLN 35 HE22 0.03 0.02 0.02 -0.04 7.69 7.73 2yscA17 ARG 36 H -0.11 0.10 0.11 -0.55 8.46 8.01 2yscA17 ARG 36 HA -1.01 0.13 0.52 -0.75 4.34 3.22 2yscA17 ARG 36 HB2 -0.23 -0.04 0.17 -0.04 1.90 1.76 2yscA17 ARG 36 HB3 -0.45 0.07 -0.06 -0.04 1.80 1.32 2yscA17 ARG 36 HG2 -0.27 -0.00 0.02 -0.04 1.67 1.38 2yscA17 ARG 36 HG3 -1.11 0.02 -0.04 -0.04 1.67 0.50 2yscA17 ARG 36 HD2 0.11 0.02 -0.07 -0.04 3.22 3.24 2yscA17 ARG 36 HD3 -0.05 -0.02 0.08 -0.04 3.22 3.19 2yscA17 PRO 37 HA -0.31 0.03 0.36 -0.51 4.44 4.01 2yscA17 PRO 37 HB2 -0.69 0.04 -0.10 -0.04 2.28 1.49 2yscA17 PRO 37 HB3 -0.67 0.01 0.02 -0.04 2.02 1.35 2yscA17 PRO 37 HG2 -2.68 -0.01 -0.03 -0.04 2.03 -0.73 2yscA17 PRO 37 HG3 -3.99 0.01 -0.04 -0.04 2.03 -2.04 2yscA17 PRO 37 HD2 -1.50 0.03 0.16 -0.04 3.68 2.33 2yscA17 PRO 37 HD3 -0.87 0.36 0.23 -0.04 3.65 3.33 2yscA17 THR 38 H -0.10 0.14 0.16 -0.55 8.28 7.94 2yscA17 THR 38 HA -0.12 0.31 0.95 -0.75 4.39 4.78 2yscA17 THR 38 HB 0.12 -0.03 0.02 -0.04 4.32 4.39 2yscA17 THR 38 HG23 -0.04 0.06 -0.14 -0.04 1.22 1.05 2yscA17 TRP 39 H 0.25 0.24 0.05 -0.55 7.97 7.96 2yscA17 TRP 39 HA 0.11 0.04 0.12 -0.75 4.62 4.15 2yscA17 TRP 39 HB2 0.02 0.02 0.03 -0.04 3.23 3.26 2yscA17 TRP 39 HB3 0.05 0.02 0.05 -0.04 3.23 3.31 2yscA17 TRP 39 HD1 -0.02 0.00 0.05 -0.04 7.22 7.22 2yscA17 TRP 39 HE1 -0.02 -0.02 -0.21 -0.04 10.20 9.92 2yscA17 TRP 39 HE3 0.05 0.01 0.01 -0.04 7.59 7.63 2yscA17 TRP 39 HZ2 0.01 0.02 -0.15 -0.04 7.44 7.29 2yscA17 TRP 39 HZ3 0.04 0.01 0.03 -0.04 7.13 7.17 2yscA17 TRP 39 HH2 0.03 0.01 0.00 -0.04 7.19 7.19