============================================================================= 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 8.308 1.893 0.222 -99.200 -91.000 TRP6 13 1.020 7.877 4.213 0.250 -99.200 -91.000 HIS 17 0.900 -7.602 2.584 5.641 -99.200 -91.000 TYR 23 0.840 0.234 8.215 6.006 -99.200 -91.000 TYR 24 0.840 1.023 3.038 -0.467 -99.200 -91.000 TRP 25 1.040 7.578 5.890 7.343 -99.200 -91.000 TRP6 25 1.020 7.237 4.580 9.276 -99.200 -91.000 HIS 26 0.900 11.346 3.073 1.299 -99.200 -91.000 TRP 34 1.040 -0.690 13.039 -0.134 -99.200 -91.000 TRP6 34 1.020 -2.372 12.636 1.470 -99.200 -91.000 TRP 39 1.040 11.128 -2.410 -5.586 -99.200 -91.000 TRP6 39 1.020 12.657 -3.924 -4.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA19 GLY 1 HA2 -0.00 -0.10 0.19 -0.51 4.01 3.60 2yscA19 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2yscA19 SER 2 H -0.00 0.15 0.00 -0.55 8.46 8.07 2yscA19 SER 2 HA -0.00 0.06 0.70 -0.75 4.49 4.50 2yscA19 SER 2 HB2 0.00 0.07 -0.24 -0.04 3.95 3.74 2yscA19 SER 2 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2yscA19 SER 3 H -0.00 0.11 0.08 -0.55 8.46 8.10 2yscA19 SER 3 HA -0.01 -0.04 0.40 -0.75 4.49 4.08 2yscA19 SER 3 HB2 -0.01 0.03 0.08 -0.04 3.95 4.02 2yscA19 SER 3 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 2yscA19 GLY 4 H -0.01 0.00 0.19 -0.55 8.43 8.07 2yscA19 GLY 4 HA2 -0.01 0.11 0.43 -0.51 4.01 4.03 2yscA19 GLY 4 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 2yscA19 SER 5 H -0.02 0.17 0.18 -0.55 8.46 8.24 2yscA19 SER 5 HA -0.02 0.13 0.94 -0.75 4.49 4.79 2yscA19 SER 5 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 2yscA19 SER 5 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 2yscA19 SER 6 H -0.03 0.09 0.14 -0.55 8.46 8.12 2yscA19 SER 6 HA -0.03 0.10 0.50 -0.75 4.49 4.30 2yscA19 SER 6 HB2 -0.05 0.01 0.11 -0.04 3.95 3.98 2yscA19 SER 6 HB3 -0.07 -0.08 0.16 -0.04 3.93 3.89 2yscA19 GLY 7 H -0.06 -0.02 0.04 -0.55 8.43 7.85 2yscA19 GLY 7 HA2 -0.03 0.21 0.76 -0.51 4.01 4.44 2yscA19 GLY 7 HA3 -0.08 -0.04 0.29 -0.51 4.01 3.67 2yscA19 GLY 8 H 0.15 0.06 0.00 -0.55 8.43 8.09 2yscA19 GLY 8 HA2 0.01 0.25 0.79 -0.51 4.01 4.55 2yscA19 GLY 8 HA3 0.07 -0.04 0.37 -0.51 4.01 3.90 2yscA19 LEU 9 H 0.05 0.14 0.13 -0.55 8.37 8.14 2yscA19 LEU 9 HA -0.21 0.25 0.85 -0.75 4.35 4.49 2yscA19 LEU 9 HB2 -0.08 -0.03 0.02 -0.04 1.64 1.52 2yscA19 LEU 9 HB3 -0.51 0.02 -0.01 -0.04 1.64 1.10 2yscA19 LEU 9 HG -0.19 -0.11 -0.17 -0.04 1.64 1.13 2yscA19 LEU 9 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.60 2yscA19 LEU 9 HD23 -0.69 0.03 -0.15 -0.04 0.89 0.04 2yscA19 PRO 10 HA -0.90 0.09 0.38 -0.51 4.44 3.50 2yscA19 PRO 10 HB2 -0.56 0.11 -0.05 -0.04 2.28 1.74 2yscA19 PRO 10 HB3 -2.16 -0.01 0.04 -0.04 2.02 -0.15 2yscA19 PRO 10 HG2 0.03 -0.03 -0.14 -0.04 2.03 1.85 2yscA19 PRO 10 HG3 -0.29 0.11 -0.12 -0.04 2.03 1.70 2yscA19 PRO 10 HD2 -0.31 0.09 0.02 -0.04 3.68 3.44 2yscA19 PRO 10 HD3 -0.63 0.12 -0.05 -0.04 3.65 3.04 2yscA19 PRO 11 HA -0.05 0.06 0.49 -0.51 4.44 4.43 2yscA19 PRO 11 HB2 -0.08 0.04 0.10 -0.04 2.28 2.31 2yscA19 PRO 11 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 2yscA19 PRO 11 HG2 -0.13 0.03 0.18 -0.04 2.03 2.07 2yscA19 PRO 11 HG3 -0.04 0.04 0.12 -0.04 2.03 2.11 2yscA19 PRO 11 HD2 -0.58 0.08 0.19 -0.04 3.68 3.34 2yscA19 PRO 11 HD3 -0.22 0.14 0.19 -0.04 3.65 3.72 2yscA19 GLY 12 H -0.06 0.24 0.30 -0.55 8.43 8.36 2yscA19 GLY 12 HA2 -0.24 0.03 0.39 -0.51 4.01 3.69 2yscA19 GLY 12 HA3 -0.27 0.11 0.75 -0.51 4.01 4.08 2yscA19 TRP 13 H 0.04 0.27 0.14 -0.55 7.97 7.87 2yscA19 TRP 13 HA -0.20 0.27 0.67 -0.75 4.62 4.60 2yscA19 TRP 13 HB2 -0.17 0.06 0.04 -0.04 3.23 3.11 2yscA19 TRP 13 HB3 -0.07 -0.03 -0.02 -0.04 3.23 3.06 2yscA19 TRP 13 HD1 -0.50 0.19 -0.09 -0.04 7.22 6.78 2yscA19 TRP 13 HE1 -0.86 0.06 -0.16 -0.04 10.20 9.19 2yscA19 TRP 13 HE3 0.02 -0.04 -0.64 -0.04 7.59 6.90 2yscA19 TRP 13 HZ2 -0.24 0.07 -0.05 -0.04 7.44 7.17 2yscA19 TRP 13 HZ3 0.12 0.30 -0.24 -0.04 7.13 7.27 2yscA19 TRP 13 HH2 0.02 -0.02 -0.11 -0.04 7.19 7.04 2yscA19 ARG 14 H 0.28 0.24 0.25 -0.55 8.46 8.68 2yscA19 ARG 14 HA 0.04 0.07 0.72 -0.75 4.34 4.41 2yscA19 ARG 14 HB2 -0.17 0.04 0.06 -0.04 1.90 1.79 2yscA19 ARG 14 HB3 0.11 -0.01 -0.06 -0.04 1.80 1.79 2yscA19 ARG 14 HG2 -0.07 -0.04 0.05 -0.04 1.67 1.58 2yscA19 ARG 14 HG3 -0.27 0.23 -0.37 -0.04 1.67 1.22 2yscA19 ARG 14 HD2 -0.38 -0.01 -0.06 -0.04 3.22 2.73 2yscA19 ARG 14 HD3 -0.96 -0.01 -0.08 -0.04 3.22 2.12 2yscA19 LYS 15 H 0.04 0.15 0.12 -0.55 8.42 8.18 2yscA19 LYS 15 HA -0.25 0.25 0.85 -0.75 4.32 4.41 2yscA19 LYS 15 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2yscA19 LYS 15 HB3 -0.03 -0.03 0.17 -0.04 1.79 1.86 2yscA19 LYS 15 HG2 -0.19 0.07 -0.18 -0.04 1.46 1.11 2yscA19 LYS 15 HG3 -0.54 0.05 -0.03 -0.04 1.46 0.90 2yscA19 LYS 15 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2yscA19 LYS 15 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.55 2yscA19 LYS 15 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.02 2yscA19 LYS 15 HE3 0.07 0.04 -0.07 -0.04 2.99 2.98 2yscA19 ILE 16 H -0.41 0.45 0.36 -0.55 8.25 8.09 2yscA19 ILE 16 HA -0.10 0.16 0.86 -0.75 4.18 4.34 2yscA19 ILE 16 HB -0.85 -0.05 -0.00 -0.04 1.89 0.95 2yscA19 ILE 16 HG12 -0.27 0.15 0.04 -0.04 1.49 1.36 2yscA19 ILE 16 HG13 -0.15 -0.02 -0.05 -0.04 1.21 0.95 2yscA19 ILE 16 HG23 -0.04 0.00 -0.01 -0.04 0.93 0.84 2yscA19 ILE 16 HD13 0.18 0.00 -0.26 -0.04 0.88 0.76 2yscA19 HIS 17 H -0.01 0.18 0.12 -0.55 8.41 8.16 2yscA19 HIS 17 HA -0.09 0.23 0.98 -0.75 4.63 5.00 2yscA19 HIS 17 HB2 -0.06 -0.01 -0.12 -0.04 3.26 3.04 2yscA19 HIS 17 HB3 -0.03 -0.03 0.14 -0.04 3.20 3.24 2yscA19 HIS 17 HD2 0.00 0.08 -0.21 -0.04 6.97 6.79 2yscA19 HIS 17 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 2yscA19 ASP 18 H -0.04 0.63 0.25 -0.55 8.40 8.69 2yscA19 ASP 18 HA 0.09 0.24 0.94 -0.75 4.63 5.15 2yscA19 ASP 18 HB2 0.13 0.09 0.08 -0.04 2.71 2.96 2yscA19 ASP 18 HB3 0.09 -0.22 0.20 -0.04 2.70 2.73 2yscA19 ALA 19 H 0.07 0.14 0.17 -0.55 8.40 8.23 2yscA19 ALA 19 HA 0.08 0.15 0.46 -0.75 4.34 4.28 2yscA19 ALA 19 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2yscA19 ALA 20 H 0.09 -0.04 -0.14 -0.55 8.40 7.76 2yscA19 ALA 20 HA 0.09 0.13 0.51 -0.75 4.34 4.31 2yscA19 ALA 20 HB3 0.16 -0.00 0.02 -0.04 1.41 1.54 2yscA19 GLY 21 H 0.11 0.01 -0.18 -0.55 8.43 7.83 2yscA19 GLY 21 HA2 0.02 0.12 0.21 -0.51 4.01 3.85 2yscA19 GLY 21 HA3 0.20 0.10 0.47 -0.51 4.01 4.27 2yscA19 THR 22 H 0.08 0.24 0.15 -0.55 8.28 8.20 2yscA19 THR 22 HA -0.26 0.20 1.07 -0.75 4.39 4.65 2yscA19 THR 22 HB -0.16 -0.04 0.14 -0.04 4.32 4.22 2yscA19 THR 22 HG23 -0.35 0.01 -0.01 -0.04 1.22 0.83 2yscA19 TYR 23 H -0.63 0.18 0.22 -0.55 8.29 7.51 2yscA19 TYR 23 HA -0.13 0.33 0.96 -0.75 4.56 4.96 2yscA19 TYR 23 HB2 -0.28 0.19 0.10 -0.04 3.06 3.03 2yscA19 TYR 23 HB3 -0.56 -0.03 -0.11 -0.04 2.98 2.24 2yscA19 TYR 23 HD2 -0.12 0.01 -0.32 -0.04 7.15 6.68 2yscA19 TYR 23 HE2 -0.06 -0.02 -0.11 -0.04 6.85 6.61 2yscA19 TYR 24 H 0.27 0.53 0.20 -0.55 8.29 8.74 2yscA19 TYR 24 HA 0.14 0.23 1.04 -0.75 4.56 5.21 2yscA19 TYR 24 HB2 -0.14 0.06 0.13 -0.04 3.06 3.07 2yscA19 TYR 24 HB3 -0.17 -0.07 -0.03 -0.04 2.98 2.67 2yscA19 TYR 24 HD2 -0.08 0.07 -0.27 -0.04 7.15 6.83 2yscA19 TYR 24 HE2 -0.05 -0.01 -0.18 -0.04 6.85 6.57 2yscA19 TRP 25 H 0.51 0.48 0.30 -0.55 7.97 8.71 2yscA19 TRP 25 HA 0.32 0.33 1.13 -0.75 4.62 5.64 2yscA19 TRP 25 HB2 0.22 -0.01 -0.04 -0.04 3.23 3.36 2yscA19 TRP 25 HB3 0.16 0.03 0.13 -0.04 3.23 3.51 2yscA19 TRP 25 HD1 -0.02 0.05 -0.18 -0.04 7.22 7.03 2yscA19 TRP 25 HE1 -0.08 0.09 -0.19 -0.04 10.20 9.98 2yscA19 TRP 25 HE3 0.05 -0.01 -0.05 -0.04 7.59 7.54 2yscA19 TRP 25 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.32 2yscA19 TRP 25 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.02 2yscA19 TRP 25 HH2 -0.01 -0.02 -0.04 -0.04 7.19 7.08 2yscA19 HIS 26 H 0.10 0.82 0.27 -0.55 8.41 9.05 2yscA19 HIS 26 HA -1.25 0.14 0.69 -0.75 4.63 3.45 2yscA19 HIS 26 HB2 -2.96 0.11 -0.01 -0.04 3.26 0.37 2yscA19 HIS 26 HB3 -0.85 -0.24 -0.06 -0.04 3.20 2.01 2yscA19 HIS 26 HD2 -1.25 -0.05 -0.56 -0.04 6.97 5.07 2yscA19 HIS 26 HE1 -0.25 0.09 -0.07 -0.04 7.75 7.48 2yscA19 VAL 27 H -0.74 0.68 0.13 -0.55 8.24 7.76 2yscA19 VAL 27 HA -0.28 0.06 0.43 -0.75 4.13 3.59 2yscA19 VAL 27 HB -0.46 0.02 0.31 -0.04 2.12 1.95 2yscA19 VAL 27 HG13 -0.18 -0.02 -0.11 -0.04 0.97 0.62 2yscA19 VAL 27 HG23 -0.66 0.02 0.04 -0.04 0.95 0.31 2yscA19 PRO 28 HA -0.27 0.13 0.46 -0.51 4.44 4.25 2yscA19 PRO 28 HB2 -0.43 0.06 -0.03 -0.04 2.28 1.84 2yscA19 PRO 28 HB3 -0.32 0.06 0.11 -0.04 2.02 1.82 2yscA19 PRO 28 HG2 -1.92 -0.10 0.04 -0.04 2.03 0.01 2yscA19 PRO 28 HG3 -0.55 0.26 0.12 -0.04 2.03 1.82 2yscA19 PRO 28 HD2 -0.93 -0.08 0.07 -0.04 3.68 2.69 2yscA19 PRO 28 HD3 -0.47 0.18 0.27 -0.04 3.65 3.59 2yscA19 SER 29 H -1.28 0.08 -0.17 -0.55 8.46 6.55 2yscA19 SER 29 HA -0.19 0.15 0.43 -0.75 4.49 4.12 2yscA19 SER 29 HB2 -0.17 0.01 0.03 -0.04 3.95 3.78 2yscA19 SER 29 HB3 -0.12 -0.07 -0.03 -0.04 3.93 3.66 2yscA19 GLY 30 H -0.26 0.02 -1.16 -0.55 8.43 6.49 2yscA19 GLY 30 HA2 0.17 0.20 0.31 -0.51 4.01 4.19 2yscA19 GLY 30 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2yscA19 SER 31 H -0.03 -0.03 -0.42 -0.55 8.46 7.44 2yscA19 SER 31 HA 0.11 0.20 0.97 -0.75 4.49 5.01 2yscA19 SER 31 HB2 0.09 0.22 -0.05 -0.04 3.95 4.17 2yscA19 SER 31 HB3 0.21 -0.11 -0.03 -0.04 3.93 3.95 2yscA19 THR 32 H 0.13 0.21 0.12 -0.55 8.28 8.19 2yscA19 THR 32 HA 0.37 0.39 1.10 -0.75 4.39 5.49 2yscA19 THR 32 HB -0.06 0.02 -0.04 -0.04 4.32 4.20 2yscA19 THR 32 HG23 0.09 0.03 -0.26 -0.04 1.22 1.04 2yscA19 GLN 33 H 0.29 0.46 0.25 -0.55 8.47 8.92 2yscA19 GLN 33 HA 0.05 0.19 0.95 -0.75 4.36 4.79 2yscA19 GLN 33 HB2 0.11 0.16 0.03 -0.04 2.15 2.40 2yscA19 GLN 33 HB3 0.14 -0.16 0.13 -0.04 2.02 2.08 2yscA19 GLN 33 HG2 0.14 0.03 -0.05 -0.04 2.40 2.47 2yscA19 GLN 33 HG3 0.22 -0.08 -0.29 -0.04 2.39 2.20 2yscA19 GLN 33 HE21 0.06 -0.05 -0.10 -0.04 6.97 6.84 2yscA19 GLN 33 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.56 2yscA19 TRP 34 H 0.29 0.09 0.19 -0.55 7.97 7.99 2yscA19 TRP 34 HA 0.14 0.15 0.76 -0.75 4.62 4.91 2yscA19 TRP 34 HB2 0.05 -0.04 0.14 -0.04 3.23 3.34 2yscA19 TRP 34 HB3 0.06 0.05 0.04 -0.04 3.23 3.34 2yscA19 TRP 34 HD1 0.03 -0.01 0.03 -0.04 7.22 7.23 2yscA19 TRP 34 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.13 2yscA19 TRP 34 HE3 0.06 0.08 0.01 -0.04 7.59 7.71 2yscA19 TRP 34 HZ2 -0.03 -0.01 -0.06 -0.04 7.44 7.30 2yscA19 TRP 34 HZ3 0.05 -0.04 -0.18 -0.04 7.13 6.92 2yscA19 TRP 34 HH2 -0.00 -0.03 -0.12 -0.04 7.19 6.99 2yscA19 GLN 35 H 0.23 -0.08 0.04 -0.55 8.47 8.12 2yscA19 GLN 35 HA 0.19 0.23 0.74 -0.75 4.36 4.77 2yscA19 GLN 35 HB2 0.05 0.01 -0.03 -0.04 2.15 2.14 2yscA19 GLN 35 HB3 0.03 -0.01 0.13 -0.04 2.02 2.12 2yscA19 GLN 35 HG2 0.17 -0.14 -0.04 -0.04 2.40 2.35 2yscA19 GLN 35 HG3 0.07 0.04 0.00 -0.04 2.39 2.46 2yscA19 GLN 35 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.95 2yscA19 GLN 35 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 2yscA19 ARG 36 H -0.08 0.11 0.08 -0.55 8.46 8.02 2yscA19 ARG 36 HA -1.21 0.11 0.49 -0.75 4.34 2.98 2yscA19 ARG 36 HB2 -0.22 -0.05 0.14 -0.04 1.90 1.73 2yscA19 ARG 36 HB3 -0.42 0.13 -0.04 -0.04 1.80 1.43 2yscA19 ARG 36 HG2 -0.71 0.00 -0.03 -0.04 1.67 0.89 2yscA19 ARG 36 HG3 -0.40 -0.01 -0.06 -0.04 1.67 1.16 2yscA19 ARG 36 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 2yscA19 ARG 36 HD3 -0.13 0.02 -0.01 -0.04 3.22 3.06 2yscA19 PRO 37 HA -0.32 0.03 0.35 -0.51 4.44 4.00 2yscA19 PRO 37 HB2 -1.11 0.07 -0.03 -0.04 2.28 1.16 2yscA19 PRO 37 HB3 -0.93 0.01 0.04 -0.04 2.02 1.10 2yscA19 PRO 37 HG2 -2.28 -0.00 -0.06 -0.04 2.03 -0.36 2yscA19 PRO 37 HG3 -3.25 0.00 -0.05 -0.04 2.03 -1.31 2yscA19 PRO 37 HD2 -1.46 0.03 0.16 -0.04 3.68 2.37 2yscA19 PRO 37 HD3 -0.82 0.31 0.23 -0.04 3.65 3.32 2yscA19 THR 38 H -0.09 0.16 0.16 -0.55 8.28 7.96 2yscA19 THR 38 HA -0.01 0.30 0.86 -0.75 4.39 4.79 2yscA19 THR 38 HB 0.10 -0.10 0.06 -0.04 4.32 4.34 2yscA19 THR 38 HG23 -0.04 0.03 -0.20 -0.04 1.22 0.97 2yscA19 TRP 39 H 0.51 0.17 0.03 -0.55 7.97 8.13 2yscA19 TRP 39 HA 0.12 0.09 0.18 -0.75 4.62 4.25 2yscA19 TRP 39 HB2 0.02 -0.00 0.07 -0.04 3.23 3.28 2yscA19 TRP 39 HB3 0.05 0.03 0.05 -0.04 3.23 3.32 2yscA19 TRP 39 HD1 -0.03 0.08 -0.03 -0.04 7.22 7.20 2yscA19 TRP 39 HE1 -0.01 -0.05 -0.45 -0.04 10.20 9.65 2yscA19 TRP 39 HE3 0.05 0.01 0.01 -0.04 7.59 7.62 2yscA19 TRP 39 HZ2 0.02 0.03 -0.11 -0.04 7.44 7.34 2yscA19 TRP 39 HZ3 0.03 0.01 0.01 -0.04 7.13 7.14 2yscA19 TRP 39 HH2 0.03 0.01 0.00 -0.04 7.19 7.19