============================================================================= 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 8.348 1.913 0.225 -99.200 -91.000 TRP6 13 1.020 7.868 4.223 0.224 -99.200 -91.000 HIS 17 0.900 -7.583 2.728 6.168 -99.200 -91.000 TYR 23 0.840 0.255 8.115 5.936 -99.200 -91.000 TYR 24 0.840 1.163 2.746 -0.365 -99.200 -91.000 TRP 25 1.040 7.438 5.786 7.394 -99.200 -91.000 TRP6 25 1.020 7.079 4.299 9.191 -99.200 -91.000 HIS 26 0.900 11.365 3.124 1.282 -99.200 -91.000 TRP 34 1.040 -0.251 13.051 -0.140 -99.200 -91.000 TRP6 34 1.020 -1.261 12.626 1.949 -99.200 -91.000 TRP 39 1.040 11.583 -2.457 -5.557 -99.200 -91.000 TRP6 39 1.020 13.255 -3.464 -4.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA20 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.61 2yscA20 GLY 1 HA3 -0.00 -0.09 0.22 -0.51 4.01 3.63 2yscA20 SER 2 H 0.00 0.12 0.11 -0.55 8.46 8.14 2yscA20 SER 2 HA -0.00 0.20 0.94 -0.75 4.49 4.88 2yscA20 SER 2 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2yscA20 SER 2 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2yscA20 SER 3 H -0.00 0.20 0.09 -0.55 8.46 8.20 2yscA20 SER 3 HA -0.00 0.14 0.95 -0.75 4.49 4.83 2yscA20 SER 3 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.95 2yscA20 SER 3 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.86 2yscA20 GLY 4 H 0.00 0.13 0.10 -0.55 8.43 8.12 2yscA20 GLY 4 HA2 0.00 -0.01 0.35 -0.51 4.01 3.85 2yscA20 GLY 4 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 2yscA20 SER 5 H 0.00 0.12 0.22 -0.55 8.46 8.26 2yscA20 SER 5 HA -0.00 0.17 0.96 -0.75 4.49 4.86 2yscA20 SER 5 HB2 -0.01 0.12 0.00 -0.04 3.95 4.02 2yscA20 SER 5 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.86 2yscA20 SER 6 H 0.00 0.09 0.18 -0.55 8.46 8.19 2yscA20 SER 6 HA 0.01 0.23 0.96 -0.75 4.49 4.94 2yscA20 SER 6 HB2 0.01 -0.02 0.12 -0.04 3.95 4.01 2yscA20 SER 6 HB3 0.01 0.01 0.02 -0.04 3.93 3.93 2yscA20 GLY 7 H 0.00 0.12 0.23 -0.55 8.43 8.24 2yscA20 GLY 7 HA2 -0.01 0.15 0.60 -0.51 4.01 4.24 2yscA20 GLY 7 HA3 0.01 0.04 0.29 -0.51 4.01 3.84 2yscA20 GLY 8 H -0.05 0.14 0.05 -0.55 8.43 8.02 2yscA20 GLY 8 HA2 0.07 0.04 0.34 -0.51 4.01 3.94 2yscA20 GLY 8 HA3 -0.01 0.11 0.51 -0.51 4.01 4.10 2yscA20 LEU 9 H -0.02 0.18 0.16 -0.55 8.37 8.14 2yscA20 LEU 9 HA -0.38 0.22 0.78 -0.75 4.35 4.22 2yscA20 LEU 9 HB2 -0.14 -0.03 0.01 -0.04 1.64 1.45 2yscA20 LEU 9 HB3 -0.63 0.02 0.02 -0.04 1.64 1.01 2yscA20 LEU 9 HG -0.25 -0.30 -0.39 -0.04 1.64 0.66 2yscA20 LEU 9 HD13 -0.27 -0.01 -0.08 -0.04 0.93 0.53 2yscA20 LEU 9 HD23 -0.77 0.02 -0.07 -0.04 0.89 0.03 2yscA20 PRO 10 HA -0.92 0.12 0.41 -0.51 4.44 3.53 2yscA20 PRO 10 HB2 -0.68 0.11 -0.04 -0.04 2.28 1.63 2yscA20 PRO 10 HB3 -2.74 0.01 0.07 -0.04 2.02 -0.68 2yscA20 PRO 10 HG2 -0.00 -0.02 -0.12 -0.04 2.03 1.84 2yscA20 PRO 10 HG3 -0.34 0.01 -0.10 -0.04 2.03 1.56 2yscA20 PRO 10 HD2 -0.44 0.12 0.04 -0.04 3.68 3.36 2yscA20 PRO 10 HD3 -0.74 0.09 -0.01 -0.04 3.65 2.95 2yscA20 PRO 11 HA -0.04 0.07 0.50 -0.51 4.44 4.45 2yscA20 PRO 11 HB2 -0.05 0.04 0.12 -0.04 2.28 2.35 2yscA20 PRO 11 HB3 -0.00 0.04 0.14 -0.04 2.02 2.16 2yscA20 PRO 11 HG2 -0.07 0.03 0.19 -0.04 2.03 2.14 2yscA20 PRO 11 HG3 0.06 0.05 0.12 -0.04 2.03 2.23 2yscA20 PRO 11 HD2 -0.60 0.07 0.20 -0.04 3.68 3.31 2yscA20 PRO 11 HD3 -0.09 0.15 0.20 -0.04 3.65 3.88 2yscA20 GLY 12 H -0.06 0.24 0.32 -0.55 8.43 8.38 2yscA20 GLY 12 HA2 -0.24 0.05 0.39 -0.51 4.01 3.70 2yscA20 GLY 12 HA3 -0.28 0.09 0.71 -0.51 4.01 4.02 2yscA20 TRP 13 H 0.05 0.26 0.16 -0.55 7.97 7.90 2yscA20 TRP 13 HA -0.21 0.23 0.64 -0.75 4.62 4.52 2yscA20 TRP 13 HB2 -0.17 0.06 0.05 -0.04 3.23 3.12 2yscA20 TRP 13 HB3 -0.05 -0.02 -0.02 -0.04 3.23 3.09 2yscA20 TRP 13 HD1 -0.52 0.20 -0.07 -0.04 7.22 6.79 2yscA20 TRP 13 HE1 -0.96 -0.01 -0.17 -0.04 10.20 9.03 2yscA20 TRP 13 HE3 0.02 -0.06 -0.53 -0.04 7.59 6.98 2yscA20 TRP 13 HZ2 -0.30 0.03 -0.06 -0.04 7.44 7.07 2yscA20 TRP 13 HZ3 0.08 0.21 -0.17 -0.04 7.13 7.21 2yscA20 TRP 13 HH2 -0.03 -0.00 -0.08 -0.04 7.19 7.03 2yscA20 ARG 14 H 0.26 0.23 0.25 -0.55 8.46 8.64 2yscA20 ARG 14 HA 0.05 0.07 0.72 -0.75 4.34 4.43 2yscA20 ARG 14 HB2 -0.22 0.06 0.04 -0.04 1.90 1.74 2yscA20 ARG 14 HB3 0.18 -0.01 -0.08 -0.04 1.80 1.85 2yscA20 ARG 14 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 2yscA20 ARG 14 HG3 -0.23 0.24 -0.27 -0.04 1.67 1.38 2yscA20 ARG 14 HD2 -1.01 0.03 -0.09 -0.04 3.22 2.10 2yscA20 ARG 14 HD3 0.21 -0.04 -0.06 -0.04 3.22 3.30 2yscA20 LYS 15 H 0.03 0.16 0.13 -0.55 8.42 8.18 2yscA20 LYS 15 HA -0.30 0.26 0.87 -0.75 4.32 4.39 2yscA20 LYS 15 HB2 -0.20 -0.01 0.06 -0.04 1.87 1.68 2yscA20 LYS 15 HB3 -0.05 -0.04 0.19 -0.04 1.79 1.85 2yscA20 LYS 15 HG2 -0.08 -0.05 -0.17 -0.04 1.46 1.11 2yscA20 LYS 15 HG3 -0.30 0.15 -0.08 -0.04 1.46 1.19 2yscA20 LYS 15 HD2 -0.10 0.02 -0.06 -0.04 1.69 1.51 2yscA20 LYS 15 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.46 2yscA20 LYS 15 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2yscA20 LYS 15 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 2yscA20 ILE 16 H -0.38 0.44 0.35 -0.55 8.25 8.11 2yscA20 ILE 16 HA -0.08 0.16 0.84 -0.75 4.18 4.34 2yscA20 ILE 16 HB -0.95 -0.06 -0.01 -0.04 1.89 0.83 2yscA20 ILE 16 HG12 -0.12 0.13 -0.02 -0.04 1.49 1.44 2yscA20 ILE 16 HG13 0.03 -0.02 -0.07 -0.04 1.21 1.12 2yscA20 ILE 16 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2yscA20 ILE 16 HD13 0.25 0.02 -0.21 -0.04 0.88 0.90 2yscA20 HIS 17 H 0.00 0.17 0.13 -0.55 8.41 8.17 2yscA20 HIS 17 HA -0.08 0.29 1.08 -0.75 4.63 5.17 2yscA20 HIS 17 HB2 -0.06 -0.00 -0.07 -0.04 3.26 3.09 2yscA20 HIS 17 HB3 -0.03 -0.04 0.15 -0.04 3.20 3.25 2yscA20 HIS 17 HD2 -0.00 -0.05 -0.21 -0.04 6.97 6.66 2yscA20 HIS 17 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 2yscA20 ASP 18 H -0.12 0.67 0.29 -0.55 8.40 8.70 2yscA20 ASP 18 HA 0.07 0.23 0.97 -0.75 4.63 5.14 2yscA20 ASP 18 HB2 0.14 0.05 -0.07 -0.04 2.71 2.79 2yscA20 ASP 18 HB3 0.14 -0.10 0.03 -0.04 2.70 2.73 2yscA20 ALA 19 H 0.05 0.16 0.16 -0.55 8.40 8.22 2yscA20 ALA 19 HA 0.04 0.11 0.35 -0.75 4.34 4.09 2yscA20 ALA 19 HB3 0.03 0.01 0.09 -0.04 1.41 1.51 2yscA20 ALA 20 H 0.06 -0.08 -0.45 -0.55 8.40 7.38 2yscA20 ALA 20 HA 0.01 0.11 0.50 -0.75 4.34 4.21 2yscA20 ALA 20 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.42 2yscA20 GLY 21 H 0.03 0.05 -0.13 -0.55 8.43 7.83 2yscA20 GLY 21 HA2 -0.10 0.10 0.25 -0.51 4.01 3.75 2yscA20 GLY 21 HA3 0.01 0.06 0.51 -0.51 4.01 4.08 2yscA20 THR 22 H 0.04 0.23 0.14 -0.55 8.28 8.15 2yscA20 THR 22 HA -0.19 0.23 1.06 -0.75 4.39 4.74 2yscA20 THR 22 HB -0.05 -0.04 0.13 -0.04 4.32 4.32 2yscA20 THR 22 HG23 -0.21 0.04 -0.01 -0.04 1.22 1.00 2yscA20 TYR 23 H -0.47 0.21 0.22 -0.55 8.29 7.71 2yscA20 TYR 23 HA 0.12 0.34 1.00 -0.75 4.56 5.26 2yscA20 TYR 23 HB2 -0.16 0.18 0.09 -0.04 3.06 3.12 2yscA20 TYR 23 HB3 0.09 -0.05 -0.12 -0.04 2.98 2.87 2yscA20 TYR 23 HD2 0.10 0.02 -0.35 -0.04 7.15 6.88 2yscA20 TYR 23 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.69 2yscA20 TYR 24 H 0.36 0.60 0.28 -0.55 8.29 8.98 2yscA20 TYR 24 HA 0.19 0.21 1.05 -0.75 4.56 5.27 2yscA20 TYR 24 HB2 -0.08 0.10 0.14 -0.04 3.06 3.18 2yscA20 TYR 24 HB3 -0.07 -0.09 -0.02 -0.04 2.98 2.76 2yscA20 TYR 24 HD2 -0.05 0.05 -0.17 -0.04 7.15 6.94 2yscA20 TYR 24 HE2 -0.05 -0.01 -0.14 -0.04 6.85 6.61 2yscA20 TRP 25 H 0.54 0.48 0.30 -0.55 7.97 8.74 2yscA20 TRP 25 HA 0.29 0.24 1.04 -0.75 4.62 5.43 2yscA20 TRP 25 HB2 0.21 -0.00 -0.07 -0.04 3.23 3.33 2yscA20 TRP 25 HB3 0.19 0.04 0.10 -0.04 3.23 3.53 2yscA20 TRP 25 HD1 -0.04 -0.00 -0.31 -0.04 7.22 6.83 2yscA20 TRP 25 HE1 -0.08 0.08 -0.18 -0.04 10.20 9.98 2yscA20 TRP 25 HE3 0.06 -0.00 -0.06 -0.04 7.59 7.55 2yscA20 TRP 25 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.32 2yscA20 TRP 25 HZ3 0.02 -0.02 -0.06 -0.04 7.13 7.02 2yscA20 TRP 25 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.08 2yscA20 HIS 26 H -0.06 0.69 0.14 -0.55 8.41 8.63 2yscA20 HIS 26 HA -1.35 0.10 0.61 -0.75 4.63 3.23 2yscA20 HIS 26 HB2 -3.04 0.15 0.04 -0.04 3.26 0.37 2yscA20 HIS 26 HB3 -0.90 -0.27 -0.06 -0.04 3.20 1.92 2yscA20 HIS 26 HD2 -1.32 -0.04 -0.52 -0.04 6.97 5.04 2yscA20 HIS 26 HE1 -0.22 0.04 -0.07 -0.04 7.75 7.46 2yscA20 VAL 27 H -0.77 0.61 0.10 -0.55 8.24 7.63 2yscA20 VAL 27 HA -0.36 0.07 0.43 -0.75 4.13 3.52 2yscA20 VAL 27 HB -0.47 0.01 0.33 -0.04 2.12 1.95 2yscA20 VAL 27 HG13 -0.19 -0.02 -0.13 -0.04 0.97 0.60 2yscA20 VAL 27 HG23 -0.69 -0.01 0.04 -0.04 0.95 0.25 2yscA20 PRO 28 HA -0.27 0.14 0.46 -0.51 4.44 4.26 2yscA20 PRO 28 HB2 -0.41 0.05 -0.03 -0.04 2.28 1.85 2yscA20 PRO 28 HB3 -0.31 0.07 0.11 -0.04 2.02 1.85 2yscA20 PRO 28 HG2 -1.86 -0.11 0.04 -0.04 2.03 0.05 2yscA20 PRO 28 HG3 -0.54 0.24 0.10 -0.04 2.03 1.78 2yscA20 PRO 28 HD2 -1.00 -0.09 0.07 -0.04 3.68 2.62 2yscA20 PRO 28 HD3 -0.48 0.19 0.27 -0.04 3.65 3.59 2yscA20 SER 29 H -1.27 0.08 -0.17 -0.55 8.46 6.56 2yscA20 SER 29 HA -0.19 0.16 0.43 -0.75 4.49 4.13 2yscA20 SER 29 HB2 -0.14 -0.01 0.04 -0.04 3.95 3.81 2yscA20 SER 29 HB3 -0.12 -0.06 -0.01 -0.04 3.93 3.69 2yscA20 GLY 30 H -0.29 0.03 -1.18 -0.55 8.43 6.45 2yscA20 GLY 30 HA2 0.14 0.22 0.29 -0.51 4.01 4.14 2yscA20 GLY 30 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 2yscA20 SER 31 H -0.10 -0.11 -0.77 -0.55 8.46 6.93 2yscA20 SER 31 HA 0.06 0.17 0.95 -0.75 4.49 4.93 2yscA20 SER 31 HB2 0.12 -0.13 0.02 -0.04 3.95 3.91 2yscA20 SER 31 HB3 0.14 -0.04 -0.04 -0.04 3.93 3.95 2yscA20 THR 32 H 0.05 0.22 0.14 -0.55 8.28 8.14 2yscA20 THR 32 HA 0.32 0.37 1.20 -0.75 4.39 5.52 2yscA20 THR 32 HB -0.16 0.03 -0.03 -0.04 4.32 4.12 2yscA20 THR 32 HG23 0.13 -0.00 -0.19 -0.04 1.22 1.11 2yscA20 GLN 33 H 0.24 0.44 0.26 -0.55 8.47 8.86 2yscA20 GLN 33 HA -0.19 0.18 0.96 -0.75 4.36 4.55 2yscA20 GLN 33 HB2 0.05 0.12 -0.02 -0.04 2.15 2.25 2yscA20 GLN 33 HB3 0.05 -0.15 0.09 -0.04 2.02 1.97 2yscA20 GLN 33 HG2 0.06 0.07 -0.19 -0.04 2.40 2.30 2yscA20 GLN 33 HG3 0.20 -0.01 -0.23 -0.04 2.39 2.31 2yscA20 GLN 33 HE21 -0.03 0.05 -0.17 -0.04 6.97 6.78 2yscA20 GLN 33 HE22 0.01 0.02 -0.08 -0.04 7.69 7.59 2yscA20 TRP 34 H 0.09 0.08 0.19 -0.55 7.97 7.78 2yscA20 TRP 34 HA 0.16 0.13 0.73 -0.75 4.62 4.89 2yscA20 TRP 34 HB2 0.05 -0.05 0.13 -0.04 3.23 3.32 2yscA20 TRP 34 HB3 0.07 0.05 0.06 -0.04 3.23 3.36 2yscA20 TRP 34 HD1 0.03 -0.01 0.05 -0.04 7.22 7.25 2yscA20 TRP 34 HE1 0.00 0.01 -0.01 -0.04 10.20 10.16 2yscA20 TRP 34 HE3 0.12 0.08 -0.05 -0.04 7.59 7.70 2yscA20 TRP 34 HZ2 -0.04 0.00 -0.05 -0.04 7.44 7.31 2yscA20 TRP 34 HZ3 0.10 -0.06 -0.19 -0.04 7.13 6.95 2yscA20 TRP 34 HH2 -0.07 -0.03 -0.09 -0.04 7.19 6.96 2yscA20 GLN 35 H 0.21 -0.09 0.03 -0.55 8.47 8.08 2yscA20 GLN 35 HA 0.14 0.18 0.57 -0.75 4.36 4.49 2yscA20 GLN 35 HB2 0.03 0.00 -0.02 -0.04 2.15 2.13 2yscA20 GLN 35 HB3 0.01 -0.04 0.14 -0.04 2.02 2.09 2yscA20 GLN 35 HG2 0.10 0.05 -0.02 -0.04 2.40 2.50 2yscA20 GLN 35 HG3 0.14 -0.09 0.03 -0.04 2.39 2.44 2yscA20 GLN 35 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 2yscA20 GLN 35 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 2yscA20 ARG 36 H -0.08 0.09 0.08 -0.55 8.46 7.99 2yscA20 ARG 36 HA -0.84 0.15 0.54 -0.75 4.34 3.44 2yscA20 ARG 36 HB2 -0.20 -0.03 0.06 -0.04 1.90 1.69 2yscA20 ARG 36 HB3 -0.22 -0.03 0.09 -0.04 1.80 1.60 2yscA20 ARG 36 HG2 -0.25 -0.06 -0.10 -0.04 1.67 1.22 2yscA20 ARG 36 HG3 -0.53 0.23 -0.14 -0.04 1.67 1.19 2yscA20 ARG 36 HD2 -0.67 -0.05 -0.09 -0.04 3.22 2.37 2yscA20 ARG 36 HD3 -1.33 0.03 -0.05 -0.04 3.22 1.83 2yscA20 PRO 37 HA -0.40 0.02 0.38 -0.51 4.44 3.92 2yscA20 PRO 37 HB2 -1.91 0.02 -0.08 -0.04 2.28 0.26 2yscA20 PRO 37 HB3 -1.37 0.02 0.03 -0.04 2.02 0.66 2yscA20 PRO 37 HG2 -1.93 -0.00 0.01 -0.04 2.03 0.06 2yscA20 PRO 37 HG3 -2.22 -0.01 -0.02 -0.04 2.03 -0.27 2yscA20 PRO 37 HD2 -1.56 0.04 0.18 -0.04 3.68 2.30 2yscA20 PRO 37 HD3 -0.83 0.35 0.23 -0.04 3.65 3.36 2yscA20 THR 38 H -0.16 0.15 0.18 -0.55 8.28 7.90 2yscA20 THR 38 HA -0.13 0.29 0.94 -0.75 4.39 4.73 2yscA20 THR 38 HB 0.06 -0.01 0.04 -0.04 4.32 4.37 2yscA20 THR 38 HG23 -0.08 0.04 -0.24 -0.04 1.22 0.90 2yscA20 TRP 39 H 0.32 0.18 0.04 -0.55 7.97 7.96 2yscA20 TRP 39 HA 0.11 0.05 0.14 -0.75 4.62 4.17 2yscA20 TRP 39 HB2 0.01 0.01 0.05 -0.04 3.23 3.27 2yscA20 TRP 39 HB3 0.04 0.03 0.06 -0.04 3.23 3.32 2yscA20 TRP 39 HD1 -0.02 0.04 -0.04 -0.04 7.22 7.16 2yscA20 TRP 39 HE1 0.00 0.01 -0.20 -0.04 10.20 9.97 2yscA20 TRP 39 HE3 0.06 0.02 0.02 -0.04 7.59 7.64 2yscA20 TRP 39 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.43 2yscA20 TRP 39 HZ3 0.04 0.02 0.02 -0.04 7.13 7.17 2yscA20 TRP 39 HH2 0.03 0.01 0.04 -0.04 7.19 7.23