============================================================================= 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 8.316 2.021 0.097 -99.200 -91.000 TRP6 13 1.020 7.829 4.328 0.196 -99.200 -91.000 HIS 17 0.900 -7.607 2.833 5.948 -99.200 -91.000 TYR 23 0.840 0.283 8.117 6.056 -99.200 -91.000 TYR 24 0.840 1.108 2.964 -0.373 -99.200 -91.000 TRP 25 1.040 7.406 5.767 7.482 -99.200 -91.000 TRP6 25 1.020 7.067 4.265 9.269 -99.200 -91.000 HIS 26 0.900 11.271 3.266 1.236 -99.200 -91.000 TRP 34 1.040 -0.258 12.879 -0.274 -99.200 -91.000 TRP6 34 1.020 -1.163 12.254 1.814 -99.200 -91.000 TRP 39 1.040 11.369 -2.321 -6.435 -99.200 -91.000 TRP6 39 1.020 12.237 -3.958 -4.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA14 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 2yscA14 GLY 1 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 2yscA14 SER 2 H 0.00 0.11 0.10 -0.55 8.46 8.13 2yscA14 SER 2 HA 0.00 0.21 0.85 -0.75 4.49 4.80 2yscA14 SER 2 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.85 2yscA14 SER 2 HB3 -0.01 0.01 0.13 -0.04 3.93 4.02 2yscA14 SER 3 H -0.01 0.14 0.14 -0.55 8.46 8.18 2yscA14 SER 3 HA 0.01 0.09 0.63 -0.75 4.49 4.47 2yscA14 SER 3 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 2yscA14 SER 3 HB3 -0.03 0.08 -0.05 -0.04 3.93 3.90 2yscA14 GLY 4 H 0.01 0.16 0.01 -0.55 8.43 8.07 2yscA14 GLY 4 HA2 0.00 0.23 0.91 -0.51 4.01 4.64 2yscA14 GLY 4 HA3 0.01 -0.09 0.36 -0.51 4.01 3.78 2yscA14 SER 5 H 0.01 -0.01 0.18 -0.55 8.46 8.10 2yscA14 SER 5 HA 0.01 0.26 0.94 -0.75 4.49 4.95 2yscA14 SER 5 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 2yscA14 SER 5 HB3 0.01 -0.07 0.14 -0.04 3.93 3.96 2yscA14 SER 6 H 0.02 -0.08 0.18 -0.55 8.46 8.03 2yscA14 SER 6 HA 0.02 0.12 0.66 -0.75 4.49 4.55 2yscA14 SER 6 HB2 0.03 -0.04 0.15 -0.04 3.95 4.04 2yscA14 SER 6 HB3 0.04 0.03 0.00 -0.04 3.93 3.96 2yscA14 GLY 7 H 0.04 0.08 0.16 -0.55 8.43 8.17 2yscA14 GLY 7 HA2 0.07 0.05 0.31 -0.51 4.01 3.93 2yscA14 GLY 7 HA3 0.12 0.02 0.34 -0.51 4.01 3.98 2yscA14 GLY 8 H 0.15 0.10 -0.01 -0.55 8.43 8.13 2yscA14 GLY 8 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2yscA14 GLY 8 HA3 -0.06 0.25 0.80 -0.51 4.01 4.49 2yscA14 LEU 9 H -0.18 0.17 -0.20 -0.55 8.37 7.62 2yscA14 LEU 9 HA -0.57 0.23 0.81 -0.75 4.35 4.07 2yscA14 LEU 9 HB2 -0.19 -0.03 -0.05 -0.04 1.64 1.33 2yscA14 LEU 9 HB3 -0.63 -0.00 -0.06 -0.04 1.64 0.91 2yscA14 LEU 9 HG -0.27 -0.05 -0.22 -0.04 1.64 1.06 2yscA14 LEU 9 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.55 2yscA14 LEU 9 HD23 -0.73 0.01 -0.23 -0.04 0.89 -0.10 2yscA14 PRO 10 HA -1.21 0.09 0.36 -0.51 4.44 3.17 2yscA14 PRO 10 HB2 -0.11 0.11 -0.06 -0.04 2.28 2.17 2yscA14 PRO 10 HB3 -0.85 0.00 0.04 -0.04 2.02 1.17 2yscA14 PRO 10 HG2 0.18 -0.04 -0.14 -0.04 2.03 1.99 2yscA14 PRO 10 HG3 0.02 0.11 -0.14 -0.04 2.03 1.97 2yscA14 PRO 10 HD2 -0.37 0.09 -0.03 -0.04 3.68 3.33 2yscA14 PRO 10 HD3 -0.78 0.08 -0.19 -0.04 3.65 2.72 2yscA14 PRO 11 HA -0.04 0.06 0.48 -0.51 4.44 4.43 2yscA14 PRO 11 HB2 -0.01 0.04 0.10 -0.04 2.28 2.37 2yscA14 PRO 11 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 2yscA14 PRO 11 HG2 0.04 0.04 0.18 -0.04 2.03 2.24 2yscA14 PRO 11 HG3 0.09 0.04 0.11 -0.04 2.03 2.24 2yscA14 PRO 11 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 2yscA14 PRO 11 HD3 -0.08 0.13 0.18 -0.04 3.65 3.85 2yscA14 GLY 12 H -0.04 0.24 0.29 -0.55 8.43 8.37 2yscA14 GLY 12 HA2 -0.21 0.04 0.38 -0.51 4.01 3.71 2yscA14 GLY 12 HA3 -0.23 0.11 0.73 -0.51 4.01 4.10 2yscA14 TRP 13 H 0.07 0.27 0.13 -0.55 7.97 7.90 2yscA14 TRP 13 HA -0.17 0.17 0.60 -0.75 4.62 4.46 2yscA14 TRP 13 HB2 -0.18 0.07 0.02 -0.04 3.23 3.10 2yscA14 TRP 13 HB3 -0.06 -0.04 -0.04 -0.04 3.23 3.05 2yscA14 TRP 13 HD1 -0.48 0.18 -0.10 -0.04 7.22 6.79 2yscA14 TRP 13 HE1 -0.83 0.11 -0.11 -0.04 10.20 9.33 2yscA14 TRP 13 HE3 0.02 -0.05 -0.53 -0.04 7.59 6.98 2yscA14 TRP 13 HZ2 -0.28 0.05 0.01 -0.04 7.44 7.18 2yscA14 TRP 13 HZ3 0.08 0.19 -0.21 -0.04 7.13 7.14 2yscA14 TRP 13 HH2 -0.03 -0.01 -0.09 -0.04 7.19 7.02 2yscA14 ARG 14 H 0.28 0.20 0.20 -0.55 8.46 8.59 2yscA14 ARG 14 HA 0.03 0.07 0.67 -0.75 4.34 4.36 2yscA14 ARG 14 HB2 -0.16 0.06 0.05 -0.04 1.90 1.81 2yscA14 ARG 14 HB3 0.13 -0.01 -0.07 -0.04 1.80 1.81 2yscA14 ARG 14 HG2 -0.07 -0.03 0.07 -0.04 1.67 1.60 2yscA14 ARG 14 HG3 -0.31 0.18 -0.46 -0.04 1.67 1.05 2yscA14 ARG 14 HD2 -1.00 0.00 -0.08 -0.04 3.22 2.10 2yscA14 ARG 14 HD3 0.13 -0.04 -0.05 -0.04 3.22 3.22 2yscA14 LYS 15 H -0.01 0.16 0.11 -0.55 8.42 8.13 2yscA14 LYS 15 HA -0.37 0.23 0.85 -0.75 4.32 4.28 2yscA14 LYS 15 HB2 -0.29 -0.01 0.05 -0.04 1.87 1.57 2yscA14 LYS 15 HB3 -0.09 -0.03 0.18 -0.04 1.79 1.80 2yscA14 LYS 15 HG2 -0.13 -0.03 -0.29 -0.04 1.46 0.98 2yscA14 LYS 15 HG3 -0.40 0.10 -0.06 -0.04 1.46 1.06 2yscA14 LYS 15 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.51 2yscA14 LYS 15 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 2yscA14 LYS 15 HE2 -0.13 0.03 -0.07 -0.04 2.99 2.78 2yscA14 LYS 15 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2yscA14 ILE 16 H -0.39 0.46 0.35 -0.55 8.25 8.12 2yscA14 ILE 16 HA -0.09 0.16 0.84 -0.75 4.18 4.33 2yscA14 ILE 16 HB -1.06 -0.06 -0.01 -0.04 1.89 0.72 2yscA14 ILE 16 HG12 -0.08 0.12 -0.04 -0.04 1.49 1.45 2yscA14 ILE 16 HG13 0.11 -0.01 -0.08 -0.04 1.21 1.19 2yscA14 ILE 16 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2yscA14 ILE 16 HD13 0.24 0.02 -0.24 -0.04 0.88 0.86 2yscA14 HIS 17 H -0.00 0.18 0.13 -0.55 8.41 8.16 2yscA14 HIS 17 HA -0.09 0.27 1.07 -0.75 4.63 5.13 2yscA14 HIS 17 HB2 -0.07 -0.00 -0.09 -0.04 3.26 3.07 2yscA14 HIS 17 HB3 -0.03 -0.04 0.15 -0.04 3.20 3.24 2yscA14 HIS 17 HD2 -0.00 -0.03 -0.27 -0.04 6.97 6.63 2yscA14 HIS 17 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 2yscA14 ASP 18 H -0.09 0.68 0.28 -0.55 8.40 8.73 2yscA14 ASP 18 HA 0.09 0.22 0.96 -0.75 4.63 5.14 2yscA14 ASP 18 HB2 0.16 0.04 0.02 -0.04 2.71 2.89 2yscA14 ASP 18 HB3 0.10 -0.15 0.11 -0.04 2.70 2.72 2yscA14 ALA 19 H 0.06 0.14 0.15 -0.55 8.40 8.21 2yscA14 ALA 19 HA 0.06 0.11 0.35 -0.75 4.34 4.10 2yscA14 ALA 19 HB3 0.04 0.01 0.08 -0.04 1.41 1.49 2yscA14 ALA 20 H 0.06 -0.04 -0.27 -0.55 8.40 7.61 2yscA14 ALA 20 HA 0.01 0.08 0.41 -0.75 4.34 4.08 2yscA14 ALA 20 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.42 2yscA14 GLY 21 H 0.04 0.03 -0.23 -0.55 8.43 7.73 2yscA14 GLY 21 HA2 -0.09 0.11 0.25 -0.51 4.01 3.77 2yscA14 GLY 21 HA3 -0.02 0.05 0.50 -0.51 4.01 4.02 2yscA14 THR 22 H 0.02 0.24 0.16 -0.55 8.28 8.15 2yscA14 THR 22 HA -0.20 0.23 1.06 -0.75 4.39 4.73 2yscA14 THR 22 HB -0.07 -0.04 0.12 -0.04 4.32 4.29 2yscA14 THR 22 HG23 -0.20 0.01 -0.03 -0.04 1.22 0.96 2yscA14 TYR 23 H -0.43 0.29 0.24 -0.55 8.29 7.83 2yscA14 TYR 23 HA 0.23 0.26 0.90 -0.75 4.56 5.20 2yscA14 TYR 23 HB2 -0.21 0.16 0.09 -0.04 3.06 3.06 2yscA14 TYR 23 HB3 0.23 -0.02 -0.16 -0.04 2.98 2.99 2yscA14 TYR 23 HD2 0.16 0.01 -0.38 -0.04 7.15 6.90 2yscA14 TYR 23 HE2 0.07 -0.02 -0.14 -0.04 6.85 6.72 2yscA14 TYR 24 H 0.38 0.60 0.22 -0.55 8.29 8.94 2yscA14 TYR 24 HA 0.19 0.24 1.04 -0.75 4.56 5.28 2yscA14 TYR 24 HB2 -0.09 0.02 0.02 -0.04 3.06 2.96 2yscA14 TYR 24 HB3 -0.08 -0.04 -0.07 -0.04 2.98 2.74 2yscA14 TYR 24 HD2 -0.07 -0.01 -0.30 -0.04 7.15 6.73 2yscA14 TYR 24 HE2 -0.06 0.03 -0.14 -0.04 6.85 6.63 2yscA14 TRP 25 H 0.52 0.55 0.30 -0.55 7.97 8.80 2yscA14 TRP 25 HA 0.28 0.27 1.08 -0.75 4.62 5.50 2yscA14 TRP 25 HB2 0.22 -0.01 -0.07 -0.04 3.23 3.34 2yscA14 TRP 25 HB3 0.21 0.03 0.10 -0.04 3.23 3.53 2yscA14 TRP 25 HD1 -0.02 0.03 -0.27 -0.04 7.22 6.91 2yscA14 TRP 25 HE1 -0.07 0.08 -0.18 -0.04 10.20 9.99 2yscA14 TRP 25 HE3 0.07 -0.01 -0.06 -0.04 7.59 7.55 2yscA14 TRP 25 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.33 2yscA14 TRP 25 HZ3 0.02 -0.02 -0.06 -0.04 7.13 7.03 2yscA14 TRP 25 HH2 -0.00 -0.01 -0.05 -0.04 7.19 7.08 2yscA14 HIS 26 H 0.01 0.84 0.24 -0.55 8.41 8.95 2yscA14 HIS 26 HA -1.25 0.10 0.63 -0.75 4.63 3.35 2yscA14 HIS 26 HB2 -2.87 0.12 0.04 -0.04 3.26 0.51 2yscA14 HIS 26 HB3 -0.86 -0.25 -0.05 -0.04 3.20 2.00 2yscA14 HIS 26 HD2 -1.28 -0.03 -0.54 -0.04 6.97 5.07 2yscA14 HIS 26 HE1 -0.15 0.09 -0.04 -0.04 7.75 7.61 2yscA14 VAL 27 H -0.73 0.65 0.12 -0.55 8.24 7.72 2yscA14 VAL 27 HA -0.37 0.06 0.43 -0.75 4.13 3.50 2yscA14 VAL 27 HB -0.45 0.03 0.33 -0.04 2.12 1.99 2yscA14 VAL 27 HG13 -0.18 -0.02 -0.13 -0.04 0.97 0.61 2yscA14 VAL 27 HG23 -0.71 -0.00 0.04 -0.04 0.95 0.24 2yscA14 PRO 28 HA -0.25 0.13 0.46 -0.51 4.44 4.27 2yscA14 PRO 28 HB2 -0.39 0.06 -0.03 -0.04 2.28 1.89 2yscA14 PRO 28 HB3 -0.29 0.06 0.11 -0.04 2.02 1.87 2yscA14 PRO 28 HG2 -1.85 -0.10 0.04 -0.04 2.03 0.07 2yscA14 PRO 28 HG3 -0.49 0.24 0.10 -0.04 2.03 1.84 2yscA14 PRO 28 HD2 -0.94 -0.09 0.06 -0.04 3.68 2.67 2yscA14 PRO 28 HD3 -0.45 0.18 0.27 -0.04 3.65 3.61 2yscA14 SER 29 H -1.26 0.08 -0.17 -0.55 8.46 6.57 2yscA14 SER 29 HA -0.18 0.16 0.43 -0.75 4.49 4.14 2yscA14 SER 29 HB2 -0.14 0.01 0.05 -0.04 3.95 3.83 2yscA14 SER 29 HB3 -0.12 -0.07 -0.01 -0.04 3.93 3.69 2yscA14 GLY 30 H -0.27 0.03 -1.17 -0.55 8.43 6.47 2yscA14 GLY 30 HA2 0.15 0.21 0.30 -0.51 4.01 4.16 2yscA14 GLY 30 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2yscA14 SER 31 H -0.07 -0.07 -0.58 -0.55 8.46 7.19 2yscA14 SER 31 HA 0.06 0.19 0.98 -0.75 4.49 4.97 2yscA14 SER 31 HB2 0.06 0.24 -0.02 -0.04 3.95 4.19 2yscA14 SER 31 HB3 0.17 -0.12 -0.04 -0.04 3.93 3.90 2yscA14 THR 32 H 0.05 0.21 0.14 -0.55 8.28 8.13 2yscA14 THR 32 HA 0.30 0.40 1.21 -0.75 4.39 5.55 2yscA14 THR 32 HB -0.23 0.03 -0.02 -0.04 4.32 4.06 2yscA14 THR 32 HG23 0.05 -0.00 -0.26 -0.04 1.22 0.97 2yscA14 GLN 33 H 0.22 0.44 0.27 -0.55 8.47 8.86 2yscA14 GLN 33 HA -0.19 0.19 0.95 -0.75 4.36 4.56 2yscA14 GLN 33 HB2 -0.01 0.09 0.09 -0.04 2.15 2.28 2yscA14 GLN 33 HB3 -0.01 -0.16 0.17 -0.04 2.02 1.99 2yscA14 GLN 33 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 2yscA14 GLN 33 HG3 0.14 -0.05 -0.22 -0.04 2.39 2.22 2yscA14 GLN 33 HE21 0.09 -0.01 0.00 -0.04 6.97 7.01 2yscA14 GLN 33 HE22 0.20 -0.00 -0.05 -0.04 7.69 7.79 2yscA14 TRP 34 H 0.09 0.12 0.21 -0.55 7.97 7.84 2yscA14 TRP 34 HA 0.16 0.17 0.84 -0.75 4.62 5.04 2yscA14 TRP 34 HB2 0.04 -0.02 0.11 -0.04 3.23 3.32 2yscA14 TRP 34 HB3 0.06 0.04 0.11 -0.04 3.23 3.40 2yscA14 TRP 34 HD1 0.03 -0.00 0.03 -0.04 7.22 7.23 2yscA14 TRP 34 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 2yscA14 TRP 34 HE3 0.14 0.12 0.05 -0.04 7.59 7.86 2yscA14 TRP 34 HZ2 -0.03 -0.00 -0.06 -0.04 7.44 7.30 2yscA14 TRP 34 HZ3 0.20 -0.06 -0.24 -0.04 7.13 6.99 2yscA14 TRP 34 HH2 -0.04 -0.04 -0.12 -0.04 7.19 6.96 2yscA14 GLN 35 H 0.11 -0.02 0.04 -0.55 8.47 8.06 2yscA14 GLN 35 HA 0.07 0.22 0.92 -0.75 4.36 4.82 2yscA14 GLN 35 HB2 0.05 0.03 0.00 -0.04 2.15 2.19 2yscA14 GLN 35 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 2yscA14 GLN 35 HG2 -0.10 0.06 -0.30 -0.04 2.40 2.02 2yscA14 GLN 35 HG3 -0.11 -0.04 -0.04 -0.04 2.39 2.16 2yscA14 GLN 35 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 2yscA14 GLN 35 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 2yscA14 ARG 36 H -0.22 0.12 0.08 -0.55 8.46 7.88 2yscA14 ARG 36 HA -1.44 0.02 0.30 -0.75 4.34 2.46 2yscA14 ARG 36 HB2 -0.28 -0.06 0.16 -0.04 1.90 1.68 2yscA14 ARG 36 HB3 -0.43 0.12 -0.01 -0.04 1.80 1.44 2yscA14 ARG 36 HG2 -0.59 0.01 -0.02 -0.04 1.67 1.02 2yscA14 ARG 36 HG3 -0.39 -0.03 0.02 -0.04 1.67 1.23 2yscA14 ARG 36 HD2 -0.14 0.03 -0.02 -0.04 3.22 3.05 2yscA14 ARG 36 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 2yscA14 PRO 37 HA -0.41 0.05 0.40 -0.51 4.44 3.98 2yscA14 PRO 37 HB2 -1.11 0.06 0.09 -0.04 2.28 1.28 2yscA14 PRO 37 HB3 -0.89 0.00 0.11 -0.04 2.02 1.20 2yscA14 PRO 37 HG2 -2.64 0.00 -0.07 -0.04 2.03 -0.73 2yscA14 PRO 37 HG3 -3.47 -0.02 -0.04 -0.04 2.03 -1.54 2yscA14 PRO 37 HD2 -1.49 0.02 0.10 -0.04 3.68 2.27 2yscA14 PRO 37 HD3 -0.99 0.20 0.09 -0.04 3.65 2.91 2yscA14 THR 38 H -0.18 0.13 0.18 -0.55 8.28 7.87 2yscA14 THR 38 HA -0.25 0.36 0.82 -0.75 4.39 4.58 2yscA14 THR 38 HB 0.14 -0.11 0.14 -0.04 4.32 4.45 2yscA14 THR 38 HG23 -0.07 0.08 -0.15 -0.04 1.22 1.04 2yscA14 TRP 39 H 0.33 0.21 0.06 -0.55 7.97 8.02 2yscA14 TRP 39 HA 0.13 0.07 0.21 -0.75 4.62 4.29 2yscA14 TRP 39 HB2 0.03 0.03 0.07 -0.04 3.23 3.32 2yscA14 TRP 39 HB3 0.06 0.02 0.06 -0.04 3.23 3.33 2yscA14 TRP 39 HD1 -0.01 0.02 0.06 -0.04 7.22 7.25 2yscA14 TRP 39 HE1 -0.01 -0.02 -0.11 -0.04 10.20 10.03 2yscA14 TRP 39 HE3 0.06 0.02 0.01 -0.04 7.59 7.64 2yscA14 TRP 39 HZ2 0.01 -0.05 -0.11 -0.04 7.44 7.26 2yscA14 TRP 39 HZ3 0.04 0.01 0.02 -0.04 7.13 7.16 2yscA14 TRP 39 HH2 0.03 0.00 -0.03 -0.04 7.19 7.15