============================================================================= 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 8.429 1.960 0.191 -99.200 -91.000 TRP6 13 1.020 7.883 4.255 0.197 -99.200 -91.000 HIS 17 0.900 -7.480 2.734 5.617 -99.200 -91.000 TYR 23 0.840 0.153 8.204 6.003 -99.200 -91.000 TYR 24 0.840 1.206 2.750 -0.395 -99.200 -91.000 TRP 25 1.040 7.359 5.769 7.466 -99.200 -91.000 TRP6 25 1.020 6.965 4.306 9.275 -99.200 -91.000 HIS 26 0.900 11.322 3.285 1.393 -99.200 -91.000 TRP 34 1.040 -0.449 13.002 -0.142 -99.200 -91.000 TRP6 34 1.020 -1.879 12.876 1.730 -99.200 -91.000 TRP 39 1.040 11.739 -2.769 -6.173 -99.200 -91.000 TRP6 39 1.020 12.757 -4.530 -4.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA9 GLY 1 HA2 0.01 -0.01 0.16 -0.51 4.01 3.65 2yscA9 GLY 1 HA3 0.00 -0.07 0.20 -0.51 4.01 3.62 2yscA9 SER 2 H -0.00 0.19 0.02 -0.55 8.46 8.12 2yscA9 SER 2 HA -0.00 0.09 0.77 -0.75 4.49 4.59 2yscA9 SER 2 HB2 0.00 0.08 -0.16 -0.04 3.95 3.83 2yscA9 SER 2 HB3 -0.00 0.00 0.04 -0.04 3.93 3.93 2yscA9 SER 3 H -0.01 0.13 0.07 -0.55 8.46 8.11 2yscA9 SER 3 HA -0.01 0.14 0.49 -0.75 4.49 4.36 2yscA9 SER 3 HB2 -0.02 -0.10 0.16 -0.04 3.95 3.94 2yscA9 SER 3 HB3 -0.02 0.02 -0.05 -0.04 3.93 3.84 2yscA9 GLY 4 H -0.02 0.00 0.06 -0.55 8.43 7.92 2yscA9 GLY 4 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 2yscA9 GLY 4 HA3 -0.01 0.19 0.58 -0.51 4.01 4.26 2yscA9 SER 5 H -0.03 -0.02 0.06 -0.55 8.46 7.93 2yscA9 SER 5 HA -0.01 0.18 0.59 -0.75 4.49 4.50 2yscA9 SER 5 HB2 -0.04 -0.00 0.02 -0.04 3.95 3.89 2yscA9 SER 5 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 2yscA9 SER 6 H 0.01 0.09 0.13 -0.55 8.46 8.14 2yscA9 SER 6 HA 0.00 0.18 0.48 -0.75 4.49 4.39 2yscA9 SER 6 HB2 0.03 0.05 0.09 -0.04 3.95 4.07 2yscA9 SER 6 HB3 0.05 -0.10 0.15 -0.04 3.93 3.99 2yscA9 GLY 7 H 0.06 -0.01 0.01 -0.55 8.43 7.94 2yscA9 GLY 7 HA2 0.23 0.07 0.30 -0.51 4.01 4.09 2yscA9 GLY 7 HA3 0.16 -0.04 0.30 -0.51 4.01 3.93 2yscA9 GLY 8 H -0.07 -0.01 -0.07 -0.55 8.43 7.74 2yscA9 GLY 8 HA2 -0.17 -0.02 0.24 -0.51 4.01 3.55 2yscA9 GLY 8 HA3 -0.20 0.17 0.52 -0.51 4.01 3.99 2yscA9 LEU 9 H -0.31 0.23 0.18 -0.55 8.37 7.92 2yscA9 LEU 9 HA -0.46 0.14 0.81 -0.75 4.35 4.10 2yscA9 LEU 9 HB2 -0.21 0.00 0.01 -0.04 1.64 1.40 2yscA9 LEU 9 HB3 -0.66 -0.02 -0.03 -0.04 1.64 0.89 2yscA9 LEU 9 HG -0.32 -0.10 -0.18 -0.04 1.64 1.00 2yscA9 LEU 9 HD13 -0.30 -0.01 -0.08 -0.04 0.93 0.49 2yscA9 LEU 9 HD23 -0.73 -0.04 -0.24 -0.04 0.89 -0.16 2yscA9 PRO 10 HA -0.67 0.13 0.38 -0.51 4.44 3.78 2yscA9 PRO 10 HB2 0.34 0.11 -0.06 -0.04 2.28 2.63 2yscA9 PRO 10 HB3 0.55 -0.01 0.04 -0.04 2.02 2.56 2yscA9 PRO 10 HG2 0.55 -0.03 -0.14 -0.04 2.03 2.37 2yscA9 PRO 10 HG3 0.52 0.07 -0.13 -0.04 2.03 2.45 2yscA9 PRO 10 HD2 -0.19 0.08 0.02 -0.04 3.68 3.55 2yscA9 PRO 10 HD3 -0.08 0.04 -0.05 -0.04 3.65 3.52 2yscA9 PRO 11 HA -0.00 0.07 0.50 -0.51 4.44 4.49 2yscA9 PRO 11 HB2 0.02 0.04 0.11 -0.04 2.28 2.40 2yscA9 PRO 11 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2yscA9 PRO 11 HG2 0.12 0.02 0.18 -0.04 2.03 2.31 2yscA9 PRO 11 HG3 0.13 0.05 0.12 -0.04 2.03 2.29 2yscA9 PRO 11 HD2 0.26 0.06 0.19 -0.04 3.68 4.15 2yscA9 PRO 11 HD3 -0.06 0.17 0.20 -0.04 3.65 3.91 2yscA9 GLY 12 H 0.01 0.24 0.31 -0.55 8.43 8.44 2yscA9 GLY 12 HA2 -0.16 0.04 0.38 -0.51 4.01 3.76 2yscA9 GLY 12 HA3 -0.16 0.10 0.73 -0.51 4.01 4.17 2yscA9 TRP 13 H 0.15 0.27 0.16 -0.55 7.97 8.00 2yscA9 TRP 13 HA -0.15 0.17 0.66 -0.75 4.62 4.56 2yscA9 TRP 13 HB2 -0.13 0.08 0.04 -0.04 3.23 3.18 2yscA9 TRP 13 HB3 -0.04 -0.02 -0.03 -0.04 3.23 3.10 2yscA9 TRP 13 HD1 -0.30 0.24 -0.09 -0.04 7.22 7.03 2yscA9 TRP 13 HE1 -0.62 0.01 -0.15 -0.04 10.20 9.40 2yscA9 TRP 13 HE3 0.04 -0.01 -0.58 -0.04 7.59 7.00 2yscA9 TRP 13 HZ2 -0.20 0.03 -0.07 -0.04 7.44 7.16 2yscA9 TRP 13 HZ3 0.12 0.30 -0.26 -0.04 7.13 7.24 2yscA9 TRP 13 HH2 0.02 -0.01 -0.11 -0.04 7.19 7.04 2yscA9 ARG 14 H 0.24 0.30 0.25 -0.55 8.46 8.70 2yscA9 ARG 14 HA 0.00 0.07 0.73 -0.75 4.34 4.39 2yscA9 ARG 14 HB2 -0.39 0.07 0.04 -0.04 1.90 1.58 2yscA9 ARG 14 HB3 0.11 -0.02 -0.07 -0.04 1.80 1.79 2yscA9 ARG 14 HG2 -0.06 -0.04 0.05 -0.04 1.67 1.58 2yscA9 ARG 14 HG3 -0.24 0.26 -0.21 -0.04 1.67 1.44 2yscA9 ARG 14 HD2 -1.20 0.03 -0.10 -0.04 3.22 1.91 2yscA9 ARG 14 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 2yscA9 LYS 15 H -0.03 0.16 0.13 -0.55 8.42 8.13 2yscA9 LYS 15 HA -0.40 0.22 0.86 -0.75 4.32 4.24 2yscA9 LYS 15 HB2 -0.31 -0.02 0.06 -0.04 1.87 1.57 2yscA9 LYS 15 HB3 -0.11 -0.03 0.19 -0.04 1.79 1.79 2yscA9 LYS 15 HG2 -0.16 -0.02 -0.29 -0.04 1.46 0.94 2yscA9 LYS 15 HG3 -0.45 0.09 -0.05 -0.04 1.46 1.01 2yscA9 LYS 15 HD2 -0.11 -0.03 -0.02 -0.04 1.69 1.50 2yscA9 LYS 15 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.53 2yscA9 LYS 15 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.84 2yscA9 LYS 15 HE3 -0.19 0.04 -0.06 -0.04 2.99 2.73 2yscA9 ILE 16 H -0.42 0.48 0.39 -0.55 8.25 8.15 2yscA9 ILE 16 HA -0.11 0.16 0.87 -0.75 4.18 4.33 2yscA9 ILE 16 HB -1.07 -0.05 0.02 -0.04 1.89 0.74 2yscA9 ILE 16 HG12 -0.13 0.13 0.02 -0.04 1.49 1.48 2yscA9 ILE 16 HG13 0.07 -0.02 -0.05 -0.04 1.21 1.17 2yscA9 ILE 16 HG23 -0.05 -0.03 -0.01 -0.04 0.93 0.80 2yscA9 ILE 16 HD13 0.24 0.00 -0.29 -0.04 0.88 0.79 2yscA9 HIS 17 H -0.02 0.18 0.13 -0.55 8.41 8.16 2yscA9 HIS 17 HA -0.10 0.27 1.06 -0.75 4.63 5.11 2yscA9 HIS 17 HB2 -0.08 -0.01 -0.09 -0.04 3.26 3.05 2yscA9 HIS 17 HB3 -0.04 -0.03 0.15 -0.04 3.20 3.23 2yscA9 HIS 17 HD2 0.00 0.09 -0.22 -0.04 6.97 6.79 2yscA9 HIS 17 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 2yscA9 ASP 18 H 0.03 0.65 0.29 -0.55 8.40 8.82 2yscA9 ASP 18 HA 0.11 0.23 0.96 -0.75 4.63 5.17 2yscA9 ASP 18 HB2 0.14 0.05 -0.05 -0.04 2.71 2.80 2yscA9 ASP 18 HB3 0.17 -0.07 0.05 -0.04 2.70 2.81 2yscA9 ALA 19 H 0.09 0.15 0.16 -0.55 8.40 8.26 2yscA9 ALA 19 HA 0.09 0.12 0.37 -0.75 4.34 4.17 2yscA9 ALA 19 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2yscA9 ALA 20 H 0.12 -0.06 -0.35 -0.55 8.40 7.56 2yscA9 ALA 20 HA 0.09 0.11 0.48 -0.75 4.34 4.26 2yscA9 ALA 20 HB3 0.17 -0.01 -0.00 -0.04 1.41 1.53 2yscA9 GLY 21 H 0.15 0.04 -0.16 -0.55 8.43 7.91 2yscA9 GLY 21 HA2 0.05 0.11 0.25 -0.51 4.01 3.90 2yscA9 GLY 21 HA3 0.17 0.06 0.50 -0.51 4.01 4.23 2yscA9 THR 22 H 0.12 0.24 0.17 -0.55 8.28 8.25 2yscA9 THR 22 HA -0.24 0.22 1.07 -0.75 4.39 4.69 2yscA9 THR 22 HB -0.11 -0.03 0.13 -0.04 4.32 4.27 2yscA9 THR 22 HG23 -0.30 0.02 -0.01 -0.04 1.22 0.89 2yscA9 TYR 23 H -0.55 0.28 0.26 -0.55 8.29 7.74 2yscA9 TYR 23 HA 0.04 0.31 0.96 -0.75 4.56 5.12 2yscA9 TYR 23 HB2 -0.26 0.16 0.04 -0.04 3.06 2.96 2yscA9 TYR 23 HB3 -0.39 -0.03 -0.16 -0.04 2.98 2.36 2yscA9 TYR 23 HD2 -0.04 0.00 -0.35 -0.04 7.15 6.72 2yscA9 TYR 23 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.64 2yscA9 TYR 24 H 0.34 0.64 0.28 -0.55 8.29 8.99 2yscA9 TYR 24 HA 0.15 0.21 1.07 -0.75 4.56 5.24 2yscA9 TYR 24 HB2 -0.08 0.10 0.17 -0.04 3.06 3.20 2yscA9 TYR 24 HB3 -0.08 -0.08 -0.03 -0.04 2.98 2.75 2yscA9 TYR 24 HD2 -0.09 0.04 -0.19 -0.04 7.15 6.87 2yscA9 TYR 24 HE2 -0.09 0.00 -0.14 -0.04 6.85 6.58 2yscA9 TRP 25 H 0.47 0.59 0.34 -0.55 7.97 8.82 2yscA9 TRP 25 HA 0.28 0.34 1.14 -0.75 4.62 5.63 2yscA9 TRP 25 HB2 0.21 -0.02 -0.01 -0.04 3.23 3.37 2yscA9 TRP 25 HB3 0.16 0.03 0.14 -0.04 3.23 3.53 2yscA9 TRP 25 HD1 -0.01 0.09 -0.14 -0.04 7.22 7.12 2yscA9 TRP 25 HE1 -0.06 0.08 -0.17 -0.04 10.20 10.01 2yscA9 TRP 25 HE3 0.05 -0.00 -0.05 -0.04 7.59 7.54 2yscA9 TRP 25 HZ2 -0.03 0.02 -0.05 -0.04 7.44 7.34 2yscA9 TRP 25 HZ3 0.01 -0.02 -0.06 -0.04 7.13 7.03 2yscA9 TRP 25 HH2 -0.00 -0.01 -0.04 -0.04 7.19 7.09 2yscA9 HIS 26 H 0.08 0.82 0.28 -0.55 8.41 9.05 2yscA9 HIS 26 HA -1.18 0.13 0.72 -0.75 4.63 3.54 2yscA9 HIS 26 HB2 -2.55 0.09 -0.01 -0.04 3.26 0.75 2yscA9 HIS 26 HB3 -0.77 -0.23 -0.05 -0.04 3.20 2.10 2yscA9 HIS 26 HD2 -1.19 0.01 -0.60 -0.04 6.97 5.14 2yscA9 HIS 26 HE1 -0.03 0.07 -0.09 -0.04 7.75 7.65 2yscA9 VAL 27 H -0.68 0.69 0.16 -0.55 8.24 7.86 2yscA9 VAL 27 HA -0.24 0.07 0.45 -0.75 4.13 3.66 2yscA9 VAL 27 HB -0.41 0.06 0.33 -0.04 2.12 2.06 2yscA9 VAL 27 HG13 -0.14 -0.02 -0.11 -0.04 0.97 0.66 2yscA9 VAL 27 HG23 -0.59 0.02 0.04 -0.04 0.95 0.37 2yscA9 PRO 28 HA -0.22 0.14 0.45 -0.51 4.44 4.30 2yscA9 PRO 28 HB2 -0.35 0.05 -0.03 -0.04 2.28 1.91 2yscA9 PRO 28 HB3 -0.25 0.07 0.11 -0.04 2.02 1.91 2yscA9 PRO 28 HG2 -1.78 -0.11 0.03 -0.04 2.03 0.13 2yscA9 PRO 28 HG3 -0.42 0.24 0.09 -0.04 2.03 1.90 2yscA9 PRO 28 HD2 -0.89 -0.08 0.07 -0.04 3.68 2.74 2yscA9 PRO 28 HD3 -0.40 0.19 0.27 -0.04 3.65 3.66 2yscA9 SER 29 H -1.19 0.08 -0.17 -0.55 8.46 6.62 2yscA9 SER 29 HA -0.15 0.15 0.41 -0.75 4.49 4.15 2yscA9 SER 29 HB2 -0.08 -0.00 0.02 -0.04 3.95 3.85 2yscA9 SER 29 HB3 -0.07 -0.08 -0.05 -0.04 3.93 3.69 2yscA9 GLY 30 H -0.23 0.01 -1.12 -0.55 8.43 6.54 2yscA9 GLY 30 HA2 0.19 0.22 0.32 -0.51 4.01 4.23 2yscA9 GLY 30 HA3 0.04 -0.02 0.27 -0.51 4.01 3.79 2yscA9 SER 31 H -0.01 -0.05 -0.36 -0.55 8.46 7.50 2yscA9 SER 31 HA 0.10 0.23 0.95 -0.75 4.49 5.01 2yscA9 SER 31 HB2 0.15 -0.02 0.05 -0.04 3.95 4.08 2yscA9 SER 31 HB3 0.09 0.17 -0.09 -0.04 3.93 4.06 2yscA9 THR 32 H 0.11 0.21 0.11 -0.55 8.28 8.15 2yscA9 THR 32 HA 0.31 0.35 1.02 -0.75 4.39 5.31 2yscA9 THR 32 HB -0.17 0.01 -0.05 -0.04 4.32 4.07 2yscA9 THR 32 HG23 0.06 -0.02 -0.29 -0.04 1.22 0.93 2yscA9 GLN 33 H 0.26 0.53 0.26 -0.55 8.47 8.98 2yscA9 GLN 33 HA -0.05 0.19 0.98 -0.75 4.36 4.73 2yscA9 GLN 33 HB2 0.09 0.14 -0.00 -0.04 2.15 2.34 2yscA9 GLN 33 HB3 0.11 -0.13 0.12 -0.04 2.02 2.08 2yscA9 GLN 33 HG2 0.14 0.06 -0.17 -0.04 2.40 2.39 2yscA9 GLN 33 HG3 0.27 -0.03 -0.20 -0.04 2.39 2.39 2yscA9 GLN 33 HE21 0.11 0.01 -0.04 -0.04 6.97 7.01 2yscA9 GLN 33 HE22 0.14 0.02 -0.05 -0.04 7.69 7.75 2yscA9 TRP 34 H 0.24 0.09 0.20 -0.55 7.97 7.96 2yscA9 TRP 34 HA 0.17 0.16 0.77 -0.75 4.62 4.97 2yscA9 TRP 34 HB2 0.05 -0.05 0.12 -0.04 3.23 3.32 2yscA9 TRP 34 HB3 0.07 0.06 0.10 -0.04 3.23 3.42 2yscA9 TRP 34 HD1 0.04 -0.02 0.07 -0.04 7.22 7.27 2yscA9 TRP 34 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2yscA9 TRP 34 HE3 0.09 0.10 -0.02 -0.04 7.59 7.72 2yscA9 TRP 34 HZ2 -0.03 -0.00 -0.05 -0.04 7.44 7.32 2yscA9 TRP 34 HZ3 0.07 -0.04 -0.18 -0.04 7.13 6.94 2yscA9 TRP 34 HH2 -0.02 -0.02 -0.09 -0.04 7.19 7.02 2yscA9 GLN 35 H 0.21 -0.09 0.03 -0.55 8.47 8.06 2yscA9 GLN 35 HA 0.11 0.21 0.64 -0.75 4.36 4.56 2yscA9 GLN 35 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 2yscA9 GLN 35 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 2yscA9 GLN 35 HG2 0.09 0.07 -0.03 -0.04 2.40 2.48 2yscA9 GLN 35 HG3 0.13 -0.08 0.02 -0.04 2.39 2.42 2yscA9 GLN 35 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.97 2yscA9 GLN 35 HE22 0.02 0.01 0.00 -0.04 7.69 7.69 2yscA9 ARG 36 H -0.15 0.10 0.10 -0.55 8.46 7.96 2yscA9 ARG 36 HA -1.11 0.18 0.69 -0.75 4.34 3.34 2yscA9 ARG 36 HB2 -0.31 -0.03 0.08 -0.04 1.90 1.60 2yscA9 ARG 36 HB3 -0.31 -0.02 0.12 -0.04 1.80 1.54 2yscA9 ARG 36 HG2 -0.58 0.16 -0.10 -0.04 1.67 1.11 2yscA9 ARG 36 HG3 -1.17 0.00 -0.01 -0.04 1.67 0.45 2yscA9 ARG 36 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.02 2yscA9 ARG 36 HD3 -0.19 -0.05 0.00 -0.04 3.22 2.94 2yscA9 PRO 37 HA -0.35 0.05 0.35 -0.51 4.44 3.98 2yscA9 PRO 37 HB2 -1.16 0.03 -0.02 -0.04 2.28 1.09 2yscA9 PRO 37 HB3 -0.94 0.01 0.03 -0.04 2.02 1.08 2yscA9 PRO 37 HG2 -2.09 0.01 -0.07 -0.04 2.03 -0.17 2yscA9 PRO 37 HG3 -3.22 0.02 -0.05 -0.04 2.03 -1.26 2yscA9 PRO 37 HD2 -1.49 0.05 0.17 -0.04 3.68 2.37 2yscA9 PRO 37 HD3 -0.83 0.31 0.19 -0.04 3.65 3.28 2yscA9 THR 38 H -0.13 0.21 0.17 -0.55 8.28 7.99 2yscA9 THR 38 HA -0.14 0.32 0.70 -0.75 4.39 4.51 2yscA9 THR 38 HB 0.08 -0.09 0.04 -0.04 4.32 4.30 2yscA9 THR 38 HG23 -0.11 0.06 -0.18 -0.04 1.22 0.94 2yscA9 TRP 39 H 0.41 0.21 -0.00 -0.55 7.97 8.04 2yscA9 TRP 39 HA 0.08 0.24 0.71 -0.75 4.62 4.91 2yscA9 TRP 39 HB2 0.09 0.03 0.03 -0.04 3.23 3.34 2yscA9 TRP 39 HB3 0.11 -0.00 -0.06 -0.04 3.23 3.24 2yscA9 TRP 39 HD1 -0.01 -0.06 -0.00 -0.04 7.22 7.11 2yscA9 TRP 39 HE1 -0.01 -0.07 -0.06 -0.04 10.20 10.02 2yscA9 TRP 39 HE3 0.07 -0.02 0.01 -0.04 7.59 7.61 2yscA9 TRP 39 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 2yscA9 TRP 39 HZ3 0.03 0.00 0.02 -0.04 7.13 7.15 2yscA9 TRP 39 HH2 0.02 0.00 -0.01 -0.04 7.19 7.16