============================================================================= 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 8.320 1.965 0.224 -99.200 -91.000 TRP6 13 1.020 7.839 4.274 0.271 -99.200 -91.000 HIS 17 0.900 -5.107 0.889 5.926 -99.200 -91.000 TYR 23 0.840 0.328 8.109 5.951 -99.200 -91.000 TYR 24 0.840 1.138 2.842 -0.422 -99.200 -91.000 TRP 25 1.040 7.392 5.818 7.428 -99.200 -91.000 TRP6 25 1.020 7.032 4.359 9.248 -99.200 -91.000 HIS 26 0.900 11.318 3.128 1.364 -99.200 -91.000 TRP 34 1.040 -0.474 13.221 -0.460 -99.200 -91.000 TRP6 34 1.020 -1.351 12.810 1.691 -99.200 -91.000 TRP 39 1.040 11.115 -2.474 -5.446 -99.200 -91.000 TRP6 39 1.020 12.548 -4.063 -4.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA2 GLY 1 HA2 -0.00 0.02 0.17 -0.51 4.01 3.68 2yscA2 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2yscA2 SER 2 H -0.00 0.11 0.07 -0.55 8.46 8.08 2yscA2 SER 2 HA -0.01 0.11 0.44 -0.75 4.49 4.28 2yscA2 SER 2 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2yscA2 SER 2 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.94 2yscA2 SER 3 H -0.01 0.06 -0.03 -0.55 8.46 7.94 2yscA2 SER 3 HA -0.01 -0.02 0.25 -0.75 4.49 3.96 2yscA2 SER 3 HB2 -0.01 -0.00 -0.15 -0.04 3.95 3.75 2yscA2 SER 3 HB3 -0.01 0.18 -0.12 -0.04 3.93 3.94 2yscA2 GLY 4 H -0.01 -0.08 -0.44 -0.55 8.43 7.34 2yscA2 GLY 4 HA2 -0.01 0.25 0.77 -0.51 4.01 4.50 2yscA2 GLY 4 HA3 -0.02 -0.06 0.27 -0.51 4.01 3.70 2yscA2 SER 5 H -0.02 0.11 0.08 -0.55 8.46 8.08 2yscA2 SER 5 HA -0.03 0.07 0.58 -0.75 4.49 4.35 2yscA2 SER 5 HB2 -0.03 -0.03 0.16 -0.04 3.95 4.00 2yscA2 SER 5 HB3 -0.04 0.10 0.04 -0.04 3.93 3.99 2yscA2 SER 6 H -0.04 0.13 0.18 -0.55 8.46 8.18 2yscA2 SER 6 HA -0.04 -0.01 0.30 -0.75 4.49 3.98 2yscA2 SER 6 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.91 2yscA2 SER 6 HB3 -0.06 0.01 0.03 -0.04 3.93 3.88 2yscA2 GLY 7 H -0.04 0.06 0.01 -0.55 8.43 7.91 2yscA2 GLY 7 HA2 -0.18 0.10 0.50 -0.51 4.01 3.93 2yscA2 GLY 7 HA3 -0.05 0.02 0.38 -0.51 4.01 3.85 2yscA2 GLY 8 H 0.02 0.11 0.13 -0.55 8.43 8.13 2yscA2 GLY 8 HA2 0.03 0.00 0.34 -0.51 4.01 3.87 2yscA2 GLY 8 HA3 0.12 0.18 0.67 -0.51 4.01 4.47 2yscA2 LEU 9 H 0.06 0.09 0.13 -0.55 8.37 8.11 2yscA2 LEU 9 HA -0.15 0.18 0.67 -0.75 4.35 4.29 2yscA2 LEU 9 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 2yscA2 LEU 9 HB3 -0.55 0.00 -0.01 -0.04 1.64 1.04 2yscA2 LEU 9 HG -0.17 -0.10 -0.01 -0.04 1.64 1.31 2yscA2 LEU 9 HD13 -0.19 -0.01 -0.05 -0.04 0.93 0.64 2yscA2 LEU 9 HD23 -0.70 -0.02 -0.18 -0.04 0.89 -0.05 2yscA2 PRO 10 HA -1.10 0.13 0.35 -0.51 4.44 3.31 2yscA2 PRO 10 HB2 -0.60 0.09 -0.06 -0.04 2.28 1.67 2yscA2 PRO 10 HB3 -2.17 0.01 0.03 -0.04 2.02 -0.15 2yscA2 PRO 10 HG2 0.03 -0.05 -0.13 -0.04 2.03 1.84 2yscA2 PRO 10 HG3 -0.26 0.06 -0.12 -0.04 2.03 1.67 2yscA2 PRO 10 HD2 -0.32 0.05 0.01 -0.04 3.68 3.38 2yscA2 PRO 10 HD3 -0.54 0.15 -0.10 -0.04 3.65 3.13 2yscA2 PRO 11 HA -0.04 0.06 0.49 -0.51 4.44 4.44 2yscA2 PRO 11 HB2 -0.07 0.04 0.10 -0.04 2.28 2.31 2yscA2 PRO 11 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2yscA2 PRO 11 HG2 -0.15 0.02 0.18 -0.04 2.03 2.04 2yscA2 PRO 11 HG3 -0.04 0.05 0.11 -0.04 2.03 2.12 2yscA2 PRO 11 HD2 -0.70 0.07 0.19 -0.04 3.68 3.19 2yscA2 PRO 11 HD3 -0.27 0.17 0.18 -0.04 3.65 3.69 2yscA2 GLY 12 H -0.05 0.24 0.31 -0.55 8.43 8.38 2yscA2 GLY 12 HA2 -0.23 0.04 0.39 -0.51 4.01 3.70 2yscA2 GLY 12 HA3 -0.27 0.10 0.73 -0.51 4.01 4.06 2yscA2 TRP 13 H 0.06 0.27 0.16 -0.55 7.97 7.91 2yscA2 TRP 13 HA -0.19 0.21 0.65 -0.75 4.62 4.54 2yscA2 TRP 13 HB2 -0.15 0.07 0.04 -0.04 3.23 3.16 2yscA2 TRP 13 HB3 -0.04 -0.03 -0.01 -0.04 3.23 3.10 2yscA2 TRP 13 HD1 -0.49 0.22 -0.08 -0.04 7.22 6.83 2yscA2 TRP 13 HE1 -0.88 0.05 -0.12 -0.04 10.20 9.21 2yscA2 TRP 13 HE3 0.04 -0.04 -0.57 -0.04 7.59 6.98 2yscA2 TRP 13 HZ2 -0.25 0.03 -0.03 -0.04 7.44 7.15 2yscA2 TRP 13 HZ3 0.11 0.26 -0.25 -0.04 7.13 7.21 2yscA2 TRP 13 HH2 -0.01 -0.02 -0.11 -0.04 7.19 7.01 2yscA2 ARG 14 H 0.27 0.24 0.25 -0.55 8.46 8.67 2yscA2 ARG 14 HA 0.02 0.07 0.70 -0.75 4.34 4.38 2yscA2 ARG 14 HB2 -0.26 0.07 0.03 -0.04 1.90 1.70 2yscA2 ARG 14 HB3 0.12 -0.02 -0.07 -0.04 1.80 1.79 2yscA2 ARG 14 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.60 2yscA2 ARG 14 HG3 -0.24 0.24 -0.26 -0.04 1.67 1.36 2yscA2 ARG 14 HD2 -0.25 -0.01 -0.05 -0.04 3.22 2.87 2yscA2 ARG 14 HD3 -0.84 -0.00 -0.08 -0.04 3.22 2.25 2yscA2 LYS 15 H -0.03 0.16 0.13 -0.55 8.42 8.12 2yscA2 LYS 15 HA -0.33 0.26 0.87 -0.75 4.32 4.35 2yscA2 LYS 15 HB2 -0.19 -0.02 0.06 -0.04 1.87 1.68 2yscA2 LYS 15 HB3 -0.13 -0.04 0.19 -0.04 1.79 1.77 2yscA2 LYS 15 HG2 -0.36 -0.04 -0.20 -0.04 1.46 0.82 2yscA2 LYS 15 HG3 -0.30 0.14 -0.08 -0.04 1.46 1.18 2yscA2 LYS 15 HD2 0.18 0.01 -0.06 -0.04 1.69 1.77 2yscA2 LYS 15 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.49 2yscA2 LYS 15 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 2yscA2 LYS 15 HE3 0.16 -0.00 -0.03 -0.04 2.99 3.08 2yscA2 ILE 16 H -0.44 0.44 0.35 -0.55 8.25 8.05 2yscA2 ILE 16 HA -0.30 0.15 0.85 -0.75 4.18 4.13 2yscA2 ILE 16 HB -0.96 -0.06 -0.00 -0.04 1.89 0.82 2yscA2 ILE 16 HG12 -0.22 0.12 0.01 -0.04 1.49 1.36 2yscA2 ILE 16 HG13 0.06 -0.01 -0.07 -0.04 1.21 1.15 2yscA2 ILE 16 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2yscA2 ILE 16 HD13 0.16 0.01 -0.39 -0.04 0.88 0.62 2yscA2 HIS 17 H -0.14 0.18 0.14 -0.55 8.41 8.04 2yscA2 HIS 17 HA -0.07 0.28 1.10 -0.75 4.63 5.19 2yscA2 HIS 17 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.33 2yscA2 HIS 17 HB3 -0.02 0.05 0.02 -0.04 3.20 3.21 2yscA2 HIS 17 HD2 -0.12 0.19 -0.18 -0.04 6.97 6.82 2yscA2 HIS 17 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 2yscA2 ASP 18 H 0.11 0.65 0.28 -0.55 8.40 8.90 2yscA2 ASP 18 HA 0.08 0.23 0.95 -0.75 4.63 5.14 2yscA2 ASP 18 HB2 0.17 0.05 -0.07 -0.04 2.71 2.81 2yscA2 ASP 18 HB3 0.18 -0.12 0.04 -0.04 2.70 2.77 2yscA2 ALA 19 H 0.06 0.15 0.16 -0.55 8.40 8.23 2yscA2 ALA 19 HA 0.03 0.13 0.39 -0.75 4.34 4.14 2yscA2 ALA 19 HB3 0.03 0.01 0.08 -0.04 1.41 1.50 2yscA2 ALA 20 H 0.09 -0.06 -0.30 -0.55 8.40 7.58 2yscA2 ALA 20 HA 0.04 0.12 0.49 -0.75 4.34 4.23 2yscA2 ALA 20 HB3 0.11 -0.01 -0.01 -0.04 1.41 1.46 2yscA2 GLY 21 H 0.14 0.02 -0.18 -0.55 8.43 7.86 2yscA2 GLY 21 HA2 0.05 0.11 0.24 -0.51 4.01 3.90 2yscA2 GLY 21 HA3 0.09 0.06 0.50 -0.51 4.01 4.15 2yscA2 THR 22 H 0.15 0.23 0.15 -0.55 8.28 8.26 2yscA2 THR 22 HA 0.06 0.27 1.08 -0.75 4.39 5.05 2yscA2 THR 22 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 2yscA2 THR 22 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.16 2yscA2 TYR 23 H -0.34 0.25 0.24 -0.55 8.29 7.89 2yscA2 TYR 23 HA 0.20 0.35 0.98 -0.75 4.56 5.33 2yscA2 TYR 23 HB2 -0.01 0.12 0.05 -0.04 3.06 3.18 2yscA2 TYR 23 HB3 0.26 -0.04 -0.13 -0.04 2.98 3.03 2yscA2 TYR 23 HD2 0.17 0.01 -0.35 -0.04 7.15 6.95 2yscA2 TYR 23 HE2 0.08 -0.02 -0.13 -0.04 6.85 6.74 2yscA2 TYR 24 H 0.43 0.58 0.25 -0.55 8.29 9.00 2yscA2 TYR 24 HA 0.21 0.21 1.05 -0.75 4.56 5.28 2yscA2 TYR 24 HB2 -0.07 0.13 0.16 -0.04 3.06 3.24 2yscA2 TYR 24 HB3 -0.11 -0.08 -0.02 -0.04 2.98 2.73 2yscA2 TYR 24 HD2 -0.03 0.06 -0.22 -0.04 7.15 6.92 2yscA2 TYR 24 HE2 -0.02 -0.00 -0.13 -0.04 6.85 6.65 2yscA2 TRP 25 H 0.54 0.51 0.31 -0.55 7.97 8.79 2yscA2 TRP 25 HA 0.32 0.31 1.13 -0.75 4.62 5.63 2yscA2 TRP 25 HB2 0.25 -0.01 -0.05 -0.04 3.23 3.39 2yscA2 TRP 25 HB3 0.20 0.03 0.12 -0.04 3.23 3.54 2yscA2 TRP 25 HD1 -0.03 0.06 -0.22 -0.04 7.22 6.99 2yscA2 TRP 25 HE1 -0.08 0.08 -0.17 -0.04 10.20 9.99 2yscA2 TRP 25 HE3 0.05 -0.01 -0.06 -0.04 7.59 7.54 2yscA2 TRP 25 HZ2 -0.05 0.02 -0.05 -0.04 7.44 7.32 2yscA2 TRP 25 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.01 2yscA2 TRP 25 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.07 2yscA2 HIS 26 H -0.01 0.85 0.25 -0.55 8.41 8.96 2yscA2 HIS 26 HA -1.29 0.12 0.67 -0.75 4.63 3.38 2yscA2 HIS 26 HB2 -3.04 0.10 0.01 -0.04 3.26 0.29 2yscA2 HIS 26 HB3 -0.90 -0.26 -0.06 -0.04 3.20 1.94 2yscA2 HIS 26 HD2 -1.27 -0.02 -0.58 -0.04 6.97 5.05 2yscA2 HIS 26 HE1 -0.26 0.06 -0.06 -0.04 7.75 7.44 2yscA2 VAL 27 H -0.76 0.66 0.14 -0.55 8.24 7.73 2yscA2 VAL 27 HA -0.34 0.07 0.44 -0.75 4.13 3.54 2yscA2 VAL 27 HB -0.47 0.04 0.32 -0.04 2.12 1.97 2yscA2 VAL 27 HG13 -0.19 -0.02 -0.12 -0.04 0.97 0.60 2yscA2 VAL 27 HG23 -0.69 -0.01 0.04 -0.04 0.95 0.25 2yscA2 PRO 28 HA -0.28 0.14 0.46 -0.51 4.44 4.25 2yscA2 PRO 28 HB2 -0.44 0.05 -0.03 -0.04 2.28 1.83 2yscA2 PRO 28 HB3 -0.33 0.07 0.11 -0.04 2.02 1.82 2yscA2 PRO 28 HG2 -1.89 -0.11 0.04 -0.04 2.03 0.03 2yscA2 PRO 28 HG3 -0.56 0.25 0.11 -0.04 2.03 1.78 2yscA2 PRO 28 HD2 -0.99 -0.08 0.08 -0.04 3.68 2.64 2yscA2 PRO 28 HD3 -0.49 0.19 0.27 -0.04 3.65 3.58 2yscA2 SER 29 H -1.28 0.08 -0.17 -0.55 8.46 6.55 2yscA2 SER 29 HA -0.21 0.16 0.44 -0.75 4.49 4.12 2yscA2 SER 29 HB2 -0.16 0.00 0.04 -0.04 3.95 3.79 2yscA2 SER 29 HB3 -0.14 -0.07 -0.01 -0.04 3.93 3.67 2yscA2 GLY 30 H -0.29 0.03 -1.18 -0.55 8.43 6.45 2yscA2 GLY 30 HA2 0.14 0.22 0.31 -0.51 4.01 4.17 2yscA2 GLY 30 HA3 0.01 -0.02 0.26 -0.51 4.01 3.74 2yscA2 SER 31 H -0.09 -0.11 -0.64 -0.55 8.46 7.08 2yscA2 SER 31 HA 0.07 0.20 0.95 -0.75 4.49 4.95 2yscA2 SER 31 HB2 0.06 0.17 0.01 -0.04 3.95 4.16 2yscA2 SER 31 HB3 0.13 -0.13 -0.01 -0.04 3.93 3.88 2yscA2 THR 32 H 0.07 0.21 0.12 -0.55 8.28 8.13 2yscA2 THR 32 HA 0.34 0.40 1.11 -0.75 4.39 5.49 2yscA2 THR 32 HB -0.14 0.01 -0.03 -0.04 4.32 4.12 2yscA2 THR 32 HG23 0.10 0.02 -0.33 -0.04 1.22 0.97 2yscA2 GLN 33 H 0.25 0.44 0.25 -0.55 8.47 8.87 2yscA2 GLN 33 HA -0.18 0.17 0.98 -0.75 4.36 4.59 2yscA2 GLN 33 HB2 0.05 0.15 0.02 -0.04 2.15 2.32 2yscA2 GLN 33 HB3 0.05 -0.13 0.09 -0.04 2.02 1.98 2yscA2 GLN 33 HG2 0.05 0.06 -0.12 -0.04 2.40 2.34 2yscA2 GLN 33 HG3 0.19 -0.04 -0.20 -0.04 2.39 2.30 2yscA2 GLN 33 HE21 0.07 0.01 -0.04 -0.04 6.97 6.97 2yscA2 GLN 33 HE22 0.08 0.02 -0.04 -0.04 7.69 7.70 2yscA2 TRP 34 H 0.04 0.11 0.19 -0.55 7.97 7.75 2yscA2 TRP 34 HA 0.18 0.10 0.59 -0.75 4.62 4.73 2yscA2 TRP 34 HB2 0.07 -0.05 0.14 -0.04 3.23 3.35 2yscA2 TRP 34 HB3 0.08 0.05 0.06 -0.04 3.23 3.38 2yscA2 TRP 34 HD1 0.04 -0.01 0.06 -0.04 7.22 7.27 2yscA2 TRP 34 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 2yscA2 TRP 34 HE3 0.15 0.08 -0.02 -0.04 7.59 7.76 2yscA2 TRP 34 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.35 2yscA2 TRP 34 HZ3 0.13 -0.05 -0.18 -0.04 7.13 6.98 2yscA2 TRP 34 HH2 -0.03 -0.02 -0.09 -0.04 7.19 7.01 2yscA2 GLN 35 H 0.21 -0.06 -0.04 -0.55 8.47 8.03 2yscA2 GLN 35 HA 0.17 0.21 0.69 -0.75 4.36 4.67 2yscA2 GLN 35 HB2 0.04 0.00 -0.03 -0.04 2.15 2.12 2yscA2 GLN 35 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2yscA2 GLN 35 HG2 0.07 0.04 0.01 -0.04 2.40 2.47 2yscA2 GLN 35 HG3 0.13 0.05 -0.08 -0.04 2.39 2.46 2yscA2 GLN 35 HE21 0.07 0.06 -0.01 -0.04 6.97 7.05 2yscA2 GLN 35 HE22 0.12 -0.01 0.02 -0.04 7.69 7.78 2yscA2 ARG 36 H -0.11 0.09 0.10 -0.55 8.46 7.99 2yscA2 ARG 36 HA -1.16 0.14 0.58 -0.75 4.34 3.14 2yscA2 ARG 36 HB2 -0.24 -0.06 0.16 -0.04 1.90 1.71 2yscA2 ARG 36 HB3 -0.45 0.11 -0.01 -0.04 1.80 1.40 2yscA2 ARG 36 HG2 -1.20 0.01 -0.01 -0.04 1.67 0.43 2yscA2 ARG 36 HG3 -0.31 -0.00 -0.04 -0.04 1.67 1.28 2yscA2 ARG 36 HD2 -0.17 -0.01 -0.01 -0.04 3.22 2.99 2yscA2 ARG 36 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2yscA2 PRO 37 HA -0.32 0.05 0.34 -0.51 4.44 4.00 2yscA2 PRO 37 HB2 -0.88 0.07 0.04 -0.04 2.28 1.46 2yscA2 PRO 37 HB3 -0.82 0.01 0.05 -0.04 2.02 1.23 2yscA2 PRO 37 HG2 -2.39 -0.00 -0.07 -0.04 2.03 -0.47 2yscA2 PRO 37 HG3 -3.97 0.01 -0.04 -0.04 2.03 -2.01 2yscA2 PRO 37 HD2 -1.43 0.03 0.17 -0.04 3.68 2.41 2yscA2 PRO 37 HD3 -0.85 0.32 0.23 -0.04 3.65 3.30 2yscA2 THR 38 H -0.10 0.16 0.17 -0.55 8.28 7.96 2yscA2 THR 38 HA 0.01 0.26 0.73 -0.75 4.39 4.63 2yscA2 THR 38 HB 0.01 0.08 -0.01 -0.04 4.32 4.35 2yscA2 THR 38 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 2yscA2 TRP 39 H 0.52 0.20 0.05 -0.55 7.97 8.19 2yscA2 TRP 39 HA 0.10 0.11 0.28 -0.75 4.62 4.36 2yscA2 TRP 39 HB2 0.02 0.01 0.08 -0.04 3.23 3.30 2yscA2 TRP 39 HB3 0.04 0.02 0.06 -0.04 3.23 3.30 2yscA2 TRP 39 HD1 -0.03 0.02 0.01 -0.04 7.22 7.18 2yscA2 TRP 39 HE1 -0.01 0.08 -0.75 -0.04 10.20 9.48 2yscA2 TRP 39 HE3 0.04 -0.01 0.00 -0.04 7.59 7.58 2yscA2 TRP 39 HZ2 0.03 0.07 -0.14 -0.04 7.44 7.35 2yscA2 TRP 39 HZ3 0.03 -0.01 0.00 -0.04 7.13 7.11 2yscA2 TRP 39 HH2 0.03 -0.01 -0.00 -0.04 7.19 7.17