============================================================================= 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 8.289 1.957 0.219 -99.200 -91.000 TRP6 13 1.020 7.819 4.267 0.306 -99.200 -91.000 HIS 17 0.900 -7.548 2.864 6.022 -99.200 -91.000 TYR 23 0.840 0.148 7.923 6.080 -99.200 -91.000 TYR 24 0.840 1.075 2.825 -0.441 -99.200 -91.000 TRP 25 1.040 7.434 5.735 7.445 -99.200 -91.000 TRP6 25 1.020 7.092 4.315 9.297 -99.200 -91.000 HIS 26 0.900 11.316 3.134 1.358 -99.200 -91.000 TRP 34 1.040 -0.945 12.429 0.059 -99.200 -91.000 TRP6 34 1.020 -2.649 11.760 1.547 -99.200 -91.000 TRP 39 1.040 11.772 -2.281 -5.489 -99.200 -91.000 TRP6 39 1.020 13.416 -3.038 -3.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA13 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.65 2yscA13 GLY 1 HA3 0.01 -0.08 0.20 -0.51 4.01 3.63 2yscA13 SER 2 H 0.01 0.17 0.07 -0.55 8.46 8.16 2yscA13 SER 2 HA 0.01 0.13 0.92 -0.75 4.49 4.80 2yscA13 SER 2 HB2 0.01 0.03 0.06 -0.04 3.95 4.02 2yscA13 SER 2 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.75 2yscA13 SER 3 H 0.02 0.12 0.12 -0.55 8.46 8.17 2yscA13 SER 3 HA 0.01 0.07 0.44 -0.75 4.49 4.25 2yscA13 SER 3 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 2yscA13 SER 3 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 2yscA13 GLY 4 H 0.01 -0.01 0.12 -0.55 8.43 8.00 2yscA13 GLY 4 HA2 0.03 0.10 0.16 -0.51 4.01 3.79 2yscA13 GLY 4 HA3 0.02 0.21 0.66 -0.51 4.01 4.39 2yscA13 SER 5 H 0.01 0.08 0.05 -0.55 8.46 8.05 2yscA13 SER 5 HA 0.00 0.20 0.92 -0.75 4.49 4.86 2yscA13 SER 5 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 2yscA13 SER 5 HB3 -0.01 0.01 0.13 -0.04 3.93 4.01 2yscA13 SER 6 H 0.01 0.23 0.11 -0.55 8.46 8.26 2yscA13 SER 6 HA 0.00 0.05 0.31 -0.75 4.49 4.10 2yscA13 SER 6 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 2yscA13 SER 6 HB3 0.01 0.10 0.09 -0.04 3.93 4.08 2yscA13 GLY 7 H 0.03 0.05 -0.58 -0.55 8.43 7.39 2yscA13 GLY 7 HA2 0.07 -0.01 0.24 -0.51 4.01 3.80 2yscA13 GLY 7 HA3 0.10 0.23 0.79 -0.51 4.01 4.62 2yscA13 GLY 8 H 0.07 0.39 -0.24 -0.55 8.43 8.11 2yscA13 GLY 8 HA2 -0.03 0.01 0.31 -0.51 4.01 3.80 2yscA13 GLY 8 HA3 0.03 0.04 0.69 -0.51 4.01 4.26 2yscA13 LEU 9 H -0.07 0.07 0.15 -0.55 8.37 7.97 2yscA13 LEU 9 HA -0.38 0.22 0.78 -0.75 4.35 4.21 2yscA13 LEU 9 HB2 -0.14 -0.02 0.05 -0.04 1.64 1.48 2yscA13 LEU 9 HB3 -0.59 0.01 0.02 -0.04 1.64 1.04 2yscA13 LEU 9 HG -0.25 -0.13 -0.01 -0.04 1.64 1.21 2yscA13 LEU 9 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.54 2yscA13 LEU 9 HD23 -0.75 0.02 -0.08 -0.04 0.89 0.04 2yscA13 PRO 10 HA -0.73 0.13 0.36 -0.51 4.44 3.68 2yscA13 PRO 10 HB2 -0.87 0.09 -0.06 -0.04 2.28 1.40 2yscA13 PRO 10 HB3 -3.57 0.02 0.05 -0.04 2.02 -1.53 2yscA13 PRO 10 HG2 -0.12 -0.04 -0.13 -0.04 2.03 1.70 2yscA13 PRO 10 HG3 -0.49 -0.00 -0.10 -0.04 2.03 1.40 2yscA13 PRO 10 HD2 -0.41 0.08 0.05 -0.04 3.68 3.36 2yscA13 PRO 10 HD3 -0.79 0.15 0.06 -0.04 3.65 3.03 2yscA13 PRO 11 HA -0.03 0.07 0.48 -0.51 4.44 4.45 2yscA13 PRO 11 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 2yscA13 PRO 11 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2yscA13 PRO 11 HG2 0.00 0.02 0.17 -0.04 2.03 2.19 2yscA13 PRO 11 HG3 0.15 0.05 0.11 -0.04 2.03 2.30 2yscA13 PRO 11 HD2 -0.52 0.07 0.18 -0.04 3.68 3.37 2yscA13 PRO 11 HD3 0.12 0.17 0.18 -0.04 3.65 4.08 2yscA13 GLY 12 H -0.06 0.24 0.31 -0.55 8.43 8.37 2yscA13 GLY 12 HA2 -0.23 0.04 0.38 -0.51 4.01 3.69 2yscA13 GLY 12 HA3 -0.26 0.09 0.71 -0.51 4.01 4.04 2yscA13 TRP 13 H 0.02 0.27 0.16 -0.55 7.97 7.87 2yscA13 TRP 13 HA -0.22 0.23 0.66 -0.75 4.62 4.54 2yscA13 TRP 13 HB2 -0.20 0.07 0.05 -0.04 3.23 3.10 2yscA13 TRP 13 HB3 -0.09 -0.04 -0.02 -0.04 3.23 3.04 2yscA13 TRP 13 HD1 -0.57 0.21 -0.08 -0.04 7.22 6.74 2yscA13 TRP 13 HE1 -0.93 -0.00 -0.18 -0.04 10.20 9.04 2yscA13 TRP 13 HE3 -0.00 -0.04 -0.66 -0.04 7.59 6.84 2yscA13 TRP 13 HZ2 -0.27 0.03 -0.10 -0.04 7.44 7.07 2yscA13 TRP 13 HZ3 0.10 0.31 -0.20 -0.04 7.13 7.30 2yscA13 TRP 13 HH2 -0.00 -0.02 -0.12 -0.04 7.19 7.01 2yscA13 ARG 14 H 0.26 0.24 0.25 -0.55 8.46 8.66 2yscA13 ARG 14 HA 0.02 0.07 0.70 -0.75 4.34 4.38 2yscA13 ARG 14 HB2 -0.26 0.05 0.03 -0.04 1.90 1.68 2yscA13 ARG 14 HB3 0.12 -0.01 -0.08 -0.04 1.80 1.79 2yscA13 ARG 14 HG2 -0.06 -0.03 0.07 -0.04 1.67 1.61 2yscA13 ARG 14 HG3 -0.25 0.24 -0.27 -0.04 1.67 1.35 2yscA13 ARG 14 HD2 -0.28 -0.01 -0.06 -0.04 3.22 2.83 2yscA13 ARG 14 HD3 -0.88 -0.01 -0.08 -0.04 3.22 2.20 2yscA13 LYS 15 H 0.00 0.17 0.13 -0.55 8.42 8.16 2yscA13 LYS 15 HA -0.34 0.27 0.89 -0.75 4.32 4.39 2yscA13 LYS 15 HB2 -0.16 -0.03 0.07 -0.04 1.87 1.71 2yscA13 LYS 15 HB3 -0.07 -0.02 0.19 -0.04 1.79 1.85 2yscA13 LYS 15 HG2 -0.11 -0.03 -0.17 -0.04 1.46 1.12 2yscA13 LYS 15 HG3 -0.36 0.13 -0.04 -0.04 1.46 1.15 2yscA13 LYS 15 HD2 -0.12 0.01 -0.06 -0.04 1.69 1.48 2yscA13 LYS 15 HD3 -0.20 -0.03 -0.04 -0.04 1.68 1.37 2yscA13 LYS 15 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 2yscA13 LYS 15 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 2yscA13 ILE 16 H -0.51 0.43 0.36 -0.55 8.25 7.97 2yscA13 ILE 16 HA -0.13 0.17 0.85 -0.75 4.18 4.32 2yscA13 ILE 16 HB -1.30 -0.07 -0.01 -0.04 1.89 0.48 2yscA13 ILE 16 HG12 -0.21 0.10 -0.08 -0.04 1.49 1.27 2yscA13 ILE 16 HG13 -0.05 -0.02 -0.07 -0.04 1.21 1.03 2yscA13 ILE 16 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.82 2yscA13 ILE 16 HD13 0.20 0.02 -0.19 -0.04 0.88 0.87 2yscA13 HIS 17 H -0.01 0.18 0.13 -0.55 8.41 8.16 2yscA13 HIS 17 HA -0.08 0.30 1.09 -0.75 4.63 5.19 2yscA13 HIS 17 HB2 -0.07 -0.01 -0.08 -0.04 3.26 3.07 2yscA13 HIS 17 HB3 -0.03 -0.03 0.15 -0.04 3.20 3.25 2yscA13 HIS 17 HD2 0.01 -0.03 -0.20 -0.04 6.97 6.71 2yscA13 HIS 17 HE1 0.00 -0.03 -0.06 -0.04 7.75 7.62 2yscA13 ASP 18 H -0.08 0.67 0.27 -0.55 8.40 8.72 2yscA13 ASP 18 HA 0.08 0.23 0.94 -0.75 4.63 5.13 2yscA13 ASP 18 HB2 0.08 -0.01 0.14 -0.04 2.71 2.88 2yscA13 ASP 18 HB3 0.16 0.03 -0.08 -0.04 2.70 2.77 2yscA13 ALA 19 H 0.06 0.15 0.15 -0.55 8.40 8.21 2yscA13 ALA 19 HA 0.06 0.12 0.36 -0.75 4.34 4.13 2yscA13 ALA 19 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2yscA13 ALA 20 H 0.08 -0.04 -0.27 -0.55 8.40 7.63 2yscA13 ALA 20 HA 0.08 0.09 0.42 -0.75 4.34 4.17 2yscA13 ALA 20 HB3 0.20 -0.01 -0.01 -0.04 1.41 1.55 2yscA13 GLY 21 H 0.10 0.01 -0.26 -0.55 8.43 7.73 2yscA13 GLY 21 HA2 -0.05 0.11 0.24 -0.51 4.01 3.80 2yscA13 GLY 21 HA3 0.17 0.06 0.55 -0.51 4.01 4.28 2yscA13 THR 22 H 0.16 0.23 0.16 -0.55 8.28 8.29 2yscA13 THR 22 HA -0.23 0.27 1.07 -0.75 4.39 4.75 2yscA13 THR 22 HB -0.06 -0.05 0.11 -0.04 4.32 4.28 2yscA13 THR 22 HG23 -0.27 0.06 -0.08 -0.04 1.22 0.88 2yscA13 TYR 23 H -0.61 0.30 0.26 -0.55 8.29 7.69 2yscA13 TYR 23 HA -0.19 0.27 0.91 -0.75 4.56 4.80 2yscA13 TYR 23 HB2 -0.42 0.10 0.03 -0.04 3.06 2.72 2yscA13 TYR 23 HB3 -0.94 -0.01 -0.17 -0.04 2.98 1.82 2yscA13 TYR 23 HD2 -0.18 0.00 -0.33 -0.04 7.15 6.60 2yscA13 TYR 23 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.58 2yscA13 TYR 24 H 0.21 0.57 0.23 -0.55 8.29 8.75 2yscA13 TYR 24 HA 0.10 0.24 1.04 -0.75 4.56 5.18 2yscA13 TYR 24 HB2 -0.18 0.04 0.07 -0.04 3.06 2.95 2yscA13 TYR 24 HB3 -0.23 -0.04 -0.05 -0.04 2.98 2.62 2yscA13 TYR 24 HD2 -0.11 0.02 -0.25 -0.04 7.15 6.77 2yscA13 TYR 24 HE2 -0.07 0.01 -0.10 -0.04 6.85 6.65 2yscA13 TRP 25 H 0.47 0.57 0.31 -0.55 7.97 8.77 2yscA13 TRP 25 HA 0.31 0.31 1.10 -0.75 4.62 5.59 2yscA13 TRP 25 HB2 0.21 -0.02 -0.04 -0.04 3.23 3.35 2yscA13 TRP 25 HB3 0.14 0.04 0.12 -0.04 3.23 3.49 2yscA13 TRP 25 HD1 -0.02 0.04 -0.20 -0.04 7.22 7.00 2yscA13 TRP 25 HE1 -0.08 0.09 -0.19 -0.04 10.20 9.98 2yscA13 TRP 25 HE3 0.03 -0.01 -0.06 -0.04 7.59 7.51 2yscA13 TRP 25 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.32 2yscA13 TRP 25 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.01 2yscA13 TRP 25 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.08 2yscA13 HIS 26 H 0.05 0.82 0.26 -0.55 8.41 8.99 2yscA13 HIS 26 HA -1.28 0.14 0.68 -0.75 4.63 3.41 2yscA13 HIS 26 HB2 -3.02 0.11 -0.01 -0.04 3.26 0.30 2yscA13 HIS 26 HB3 -0.87 -0.24 -0.06 -0.04 3.20 1.98 2yscA13 HIS 26 HD2 -1.26 -0.02 -0.59 -0.04 6.97 5.06 2yscA13 HIS 26 HE1 -0.26 0.05 -0.09 -0.04 7.75 7.40 2yscA13 VAL 27 H -0.75 0.70 0.15 -0.55 8.24 7.78 2yscA13 VAL 27 HA -0.29 0.06 0.43 -0.75 4.13 3.59 2yscA13 VAL 27 HB -0.46 0.03 0.31 -0.04 2.12 1.97 2yscA13 VAL 27 HG13 -0.17 -0.02 -0.11 -0.04 0.97 0.63 2yscA13 VAL 27 HG23 -0.65 0.01 0.04 -0.04 0.95 0.31 2yscA13 PRO 28 HA -0.25 0.14 0.45 -0.51 4.44 4.26 2yscA13 PRO 28 HB2 -0.41 0.05 -0.03 -0.04 2.28 1.85 2yscA13 PRO 28 HB3 -0.30 0.07 0.11 -0.04 2.02 1.85 2yscA13 PRO 28 HG2 -1.90 -0.11 0.03 -0.04 2.03 0.01 2yscA13 PRO 28 HG3 -0.53 0.24 0.09 -0.04 2.03 1.79 2yscA13 PRO 28 HD2 -0.95 -0.08 0.07 -0.04 3.68 2.68 2yscA13 PRO 28 HD3 -0.47 0.19 0.26 -0.04 3.65 3.59 2yscA13 SER 29 H -1.27 0.08 -0.18 -0.55 8.46 6.55 2yscA13 SER 29 HA -0.19 0.15 0.42 -0.75 4.49 4.13 2yscA13 SER 29 HB2 -0.16 -0.01 0.02 -0.04 3.95 3.77 2yscA13 SER 29 HB3 -0.13 -0.07 -0.04 -0.04 3.93 3.66 2yscA13 GLY 30 H -0.26 0.02 -1.17 -0.55 8.43 6.47 2yscA13 GLY 30 HA2 0.17 0.21 0.31 -0.51 4.01 4.18 2yscA13 GLY 30 HA3 0.03 -0.02 0.26 -0.51 4.01 3.77 2yscA13 SER 31 H -0.04 -0.05 -0.48 -0.55 8.46 7.34 2yscA13 SER 31 HA 0.11 0.20 0.97 -0.75 4.49 5.02 2yscA13 SER 31 HB2 0.09 0.19 -0.03 -0.04 3.95 4.17 2yscA13 SER 31 HB3 0.17 -0.12 -0.03 -0.04 3.93 3.90 2yscA13 THR 32 H 0.14 0.22 0.13 -0.55 8.28 8.21 2yscA13 THR 32 HA 0.38 0.40 1.10 -0.75 4.39 5.51 2yscA13 THR 32 HB -0.05 0.00 -0.06 -0.04 4.32 4.17 2yscA13 THR 32 HG23 0.16 0.02 -0.27 -0.04 1.22 1.09 2yscA13 GLN 33 H 0.27 0.48 0.26 -0.55 8.47 8.93 2yscA13 GLN 33 HA 0.06 0.19 0.97 -0.75 4.36 4.83 2yscA13 GLN 33 HB2 0.07 0.14 0.04 -0.04 2.15 2.37 2yscA13 GLN 33 HB3 0.12 -0.14 0.15 -0.04 2.02 2.10 2yscA13 GLN 33 HG2 0.14 0.07 -0.11 -0.04 2.40 2.46 2yscA13 GLN 33 HG3 0.23 -0.05 -0.24 -0.04 2.39 2.29 2yscA13 GLN 33 HE21 0.09 0.01 -0.01 -0.04 6.97 7.02 2yscA13 GLN 33 HE22 0.12 0.01 -0.03 -0.04 7.69 7.75 2yscA13 TRP 34 H 0.29 0.12 0.19 -0.55 7.97 8.03 2yscA13 TRP 34 HA 0.15 0.15 0.75 -0.75 4.62 4.92 2yscA13 TRP 34 HB2 0.05 -0.03 0.13 -0.04 3.23 3.33 2yscA13 TRP 34 HB3 0.06 0.05 0.06 -0.04 3.23 3.35 2yscA13 TRP 34 HD1 0.03 -0.01 0.03 -0.04 7.22 7.24 2yscA13 TRP 34 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 2yscA13 TRP 34 HE3 0.07 0.10 0.06 -0.04 7.59 7.78 2yscA13 TRP 34 HZ2 -0.04 -0.01 -0.08 -0.04 7.44 7.27 2yscA13 TRP 34 HZ3 0.05 -0.07 -0.17 -0.04 7.13 6.89 2yscA13 TRP 34 HH2 0.00 -0.06 -0.18 -0.04 7.19 6.91 2yscA13 GLN 35 H 0.20 -0.03 0.03 -0.55 8.47 8.12 2yscA13 GLN 35 HA 0.12 0.16 0.78 -0.75 4.36 4.66 2yscA13 GLN 35 HB2 0.07 0.02 0.03 -0.04 2.15 2.22 2yscA13 GLN 35 HB3 0.07 -0.07 0.08 -0.04 2.02 2.05 2yscA13 GLN 35 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 2yscA13 GLN 35 HG3 -0.07 0.16 -0.53 -0.04 2.39 1.90 2yscA13 GLN 35 HE21 -0.07 0.08 -0.04 -0.04 6.97 6.89 2yscA13 GLN 35 HE22 -0.06 -0.05 0.01 -0.04 7.69 7.55 2yscA13 ARG 36 H -0.10 0.10 0.09 -0.55 8.46 8.00 2yscA13 ARG 36 HA -1.14 0.05 0.29 -0.75 4.34 2.79 2yscA13 ARG 36 HB2 -0.23 -0.06 0.13 -0.04 1.90 1.70 2yscA13 ARG 36 HB3 -0.42 0.09 -0.05 -0.04 1.80 1.38 2yscA13 ARG 36 HG2 -0.62 0.00 0.00 -0.04 1.67 1.01 2yscA13 ARG 36 HG3 -0.40 0.01 0.03 -0.04 1.67 1.28 2yscA13 ARG 36 HD2 -0.13 -0.01 0.00 -0.04 3.22 3.04 2yscA13 ARG 36 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 2yscA13 PRO 37 HA -0.35 0.05 0.43 -0.51 4.44 4.06 2yscA13 PRO 37 HB2 -1.16 0.02 -0.09 -0.04 2.28 1.02 2yscA13 PRO 37 HB3 -0.89 0.02 0.06 -0.04 2.02 1.17 2yscA13 PRO 37 HG2 -2.39 -0.02 -0.02 -0.04 2.03 -0.44 2yscA13 PRO 37 HG3 -3.12 0.01 -0.05 -0.04 2.03 -1.17 2yscA13 PRO 37 HD2 -1.51 0.01 0.13 -0.04 3.68 2.28 2yscA13 PRO 37 HD3 -0.83 0.21 0.07 -0.04 3.65 3.05 2yscA13 THR 38 H -0.13 0.15 0.18 -0.55 8.28 7.93 2yscA13 THR 38 HA -0.12 0.27 0.93 -0.75 4.39 4.71 2yscA13 THR 38 HB 0.07 0.03 0.02 -0.04 4.32 4.40 2yscA13 THR 38 HG23 -0.06 0.03 -0.15 -0.04 1.22 0.99 2yscA13 TRP 39 H 0.25 0.25 0.07 -0.55 7.97 8.00 2yscA13 TRP 39 HA 0.12 0.04 0.13 -0.75 4.62 4.16 2yscA13 TRP 39 HB2 0.02 0.01 0.06 -0.04 3.23 3.29 2yscA13 TRP 39 HB3 0.05 0.01 0.06 -0.04 3.23 3.31 2yscA13 TRP 39 HD1 -0.01 0.09 0.01 -0.04 7.22 7.27 2yscA13 TRP 39 HE1 0.01 0.07 -0.35 -0.04 10.20 9.89 2yscA13 TRP 39 HE3 0.07 0.00 0.01 -0.04 7.59 7.63 2yscA13 TRP 39 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.43 2yscA13 TRP 39 HZ3 0.05 0.00 0.01 -0.04 7.13 7.15 2yscA13 TRP 39 HH2 0.04 0.01 0.03 -0.04 7.19 7.23