============================================================================= 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 8.479 1.798 0.119 -99.200 -91.000 TRP6 13 1.020 7.908 4.087 0.187 -99.200 -91.000 HIS 17 0.900 -7.425 3.181 5.412 -99.200 -91.000 TYR 23 0.840 -0.125 8.076 6.133 -99.200 -91.000 TYR 24 0.840 0.958 2.850 0.019 -99.200 -91.000 TRP 25 1.040 7.479 5.716 7.550 -99.200 -91.000 TRP6 25 1.020 7.167 4.208 9.337 -99.200 -91.000 HIS 26 0.900 11.328 3.245 1.265 -99.200 -91.000 TRP 34 1.040 -0.711 13.103 0.074 -99.200 -91.000 TRP6 34 1.020 -2.028 12.402 1.902 -99.200 -91.000 TRP 39 1.040 10.824 -2.429 -7.074 -99.200 -91.000 TRP6 39 1.020 11.572 -4.188 -5.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA11 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.60 2yscA11 GLY 1 HA3 0.01 -0.04 0.11 -0.51 4.01 3.58 2yscA11 SER 2 H 0.00 0.00 0.12 -0.55 8.46 8.04 2yscA11 SER 2 HA 0.01 0.24 0.91 -0.75 4.49 4.89 2yscA11 SER 2 HB2 0.00 -0.06 0.13 -0.04 3.95 3.97 2yscA11 SER 2 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 2yscA11 SER 3 H 0.00 0.03 0.20 -0.55 8.46 8.14 2yscA11 SER 3 HA -0.01 0.27 0.78 -0.75 4.49 4.78 2yscA11 SER 3 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2yscA11 SER 3 HB3 -0.01 0.05 -0.14 -0.04 3.93 3.79 2yscA11 GLY 4 H -0.00 0.26 0.13 -0.55 8.43 8.27 2yscA11 GLY 4 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 2yscA11 GLY 4 HA3 0.00 0.11 0.97 -0.51 4.01 4.59 2yscA11 SER 5 H 0.01 0.10 0.13 -0.55 8.46 8.15 2yscA11 SER 5 HA 0.01 0.13 0.48 -0.75 4.49 4.35 2yscA11 SER 5 HB2 0.01 -0.03 0.12 -0.04 3.95 4.02 2yscA11 SER 5 HB3 0.01 -0.01 0.03 -0.04 3.93 3.93 2yscA11 SER 6 H 0.01 -0.02 -0.10 -0.55 8.46 7.81 2yscA11 SER 6 HA 0.05 0.00 0.38 -0.75 4.49 4.16 2yscA11 SER 6 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 2yscA11 SER 6 HB3 0.04 0.10 -0.12 -0.04 3.93 3.91 2yscA11 GLY 7 H 0.08 0.04 0.01 -0.55 8.43 8.02 2yscA11 GLY 7 HA2 0.07 0.02 0.29 -0.51 4.01 3.87 2yscA11 GLY 7 HA3 0.00 0.16 0.48 -0.51 4.01 4.15 2yscA11 GLY 8 H 0.16 0.12 0.15 -0.55 8.43 8.31 2yscA11 GLY 8 HA2 -0.11 0.24 0.92 -0.51 4.01 4.55 2yscA11 GLY 8 HA3 -0.03 -0.00 0.29 -0.51 4.01 3.76 2yscA11 LEU 9 H -0.30 0.15 0.13 -0.55 8.37 7.80 2yscA11 LEU 9 HA -0.72 0.19 0.79 -0.75 4.35 3.86 2yscA11 LEU 9 HB2 -0.26 -0.03 0.01 -0.04 1.64 1.32 2yscA11 LEU 9 HB3 -0.77 -0.00 -0.04 -0.04 1.64 0.78 2yscA11 LEU 9 HG -0.32 -0.06 -0.15 -0.04 1.64 1.06 2yscA11 LEU 9 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.59 2yscA11 LEU 9 HD23 -0.76 -0.03 -0.27 -0.04 0.89 -0.21 2yscA11 PRO 10 HA -0.60 0.10 0.38 -0.51 4.44 3.81 2yscA11 PRO 10 HB2 0.11 0.11 -0.02 -0.04 2.28 2.44 2yscA11 PRO 10 HB3 -0.04 0.02 0.07 -0.04 2.02 2.02 2yscA11 PRO 10 HG2 0.36 -0.03 -0.11 -0.04 2.03 2.20 2yscA11 PRO 10 HG3 0.21 0.06 -0.05 -0.04 2.03 2.22 2yscA11 PRO 10 HD2 -0.36 0.07 -0.02 -0.04 3.68 3.33 2yscA11 PRO 10 HD3 -0.65 0.10 -0.18 -0.04 3.65 2.88 2yscA11 PRO 11 HA 0.00 0.05 0.50 -0.51 4.44 4.48 2yscA11 PRO 11 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2yscA11 PRO 11 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2yscA11 PRO 11 HG2 0.06 0.03 0.18 -0.04 2.03 2.26 2yscA11 PRO 11 HG3 0.09 0.05 0.12 -0.04 2.03 2.24 2yscA11 PRO 11 HD2 0.11 0.09 0.21 -0.04 3.68 4.04 2yscA11 PRO 11 HD3 0.07 0.15 0.19 -0.04 3.65 4.02 2yscA11 GLY 12 H -0.02 0.21 0.28 -0.55 8.43 8.35 2yscA11 GLY 12 HA2 -0.19 0.03 0.39 -0.51 4.01 3.74 2yscA11 GLY 12 HA3 -0.21 0.15 0.88 -0.51 4.01 4.32 2yscA11 TRP 13 H 0.10 0.25 0.12 -0.55 7.97 7.89 2yscA11 TRP 13 HA -0.16 0.10 0.60 -0.75 4.62 4.41 2yscA11 TRP 13 HB2 -0.18 0.10 0.04 -0.04 3.23 3.15 2yscA11 TRP 13 HB3 -0.10 -0.05 0.01 -0.04 3.23 3.05 2yscA11 TRP 13 HD1 -0.40 0.24 -0.10 -0.04 7.22 6.91 2yscA11 TRP 13 HE1 -0.73 0.08 -0.09 -0.04 10.20 9.42 2yscA11 TRP 13 HE3 -0.02 -0.06 -0.32 -0.04 7.59 7.14 2yscA11 TRP 13 HZ2 -0.28 0.05 0.01 -0.04 7.44 7.18 2yscA11 TRP 13 HZ3 0.07 0.07 -0.15 -0.04 7.13 7.07 2yscA11 TRP 13 HH2 -0.03 0.01 -0.06 -0.04 7.19 7.06 2yscA11 ARG 14 H 0.32 0.11 0.17 -0.55 8.46 8.50 2yscA11 ARG 14 HA -0.01 0.05 0.61 -0.75 4.34 4.25 2yscA11 ARG 14 HB2 -0.12 0.06 0.06 -0.04 1.90 1.86 2yscA11 ARG 14 HB3 0.08 -0.01 -0.04 -0.04 1.80 1.79 2yscA11 ARG 14 HG2 -0.15 0.13 0.16 -0.04 1.67 1.76 2yscA11 ARG 14 HG3 -0.60 0.06 -0.39 -0.04 1.67 0.71 2yscA11 ARG 14 HD2 -0.26 -0.02 -0.04 -0.04 3.22 2.86 2yscA11 ARG 14 HD3 0.08 -0.04 -0.06 -0.04 3.22 3.16 2yscA11 LYS 15 H -0.07 0.16 0.12 -0.55 8.42 8.07 2yscA11 LYS 15 HA -0.62 0.18 0.84 -0.75 4.32 3.96 2yscA11 LYS 15 HB2 -0.46 -0.01 0.05 -0.04 1.87 1.41 2yscA11 LYS 15 HB3 -0.18 -0.04 0.18 -0.04 1.79 1.71 2yscA11 LYS 15 HG2 -0.19 -0.05 -0.18 -0.04 1.46 1.00 2yscA11 LYS 15 HG3 -0.53 0.18 -0.14 -0.04 1.46 0.93 2yscA11 LYS 15 HD2 -0.17 0.02 -0.08 -0.04 1.69 1.41 2yscA11 LYS 15 HD3 -0.29 -0.01 -0.05 -0.04 1.68 1.29 2yscA11 LYS 15 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.85 2yscA11 LYS 15 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2yscA11 ILE 16 H -0.50 0.71 0.43 -0.55 8.25 8.34 2yscA11 ILE 16 HA -0.18 0.13 0.86 -0.75 4.18 4.24 2yscA11 ILE 16 HB -1.83 -0.02 -0.03 -0.04 1.89 -0.02 2yscA11 ILE 16 HG12 0.01 -0.02 -0.12 -0.04 1.49 1.32 2yscA11 ILE 16 HG13 -0.00 0.02 -0.29 -0.04 1.21 0.89 2yscA11 ILE 16 HG23 -0.14 -0.05 -0.09 -0.04 0.93 0.60 2yscA11 ILE 16 HD13 0.13 0.03 -0.12 -0.04 0.88 0.88 2yscA11 HIS 17 H -0.03 0.18 0.12 -0.55 8.41 8.15 2yscA11 HIS 17 HA -0.03 0.25 1.13 -0.75 4.63 5.22 2yscA11 HIS 17 HB2 -0.07 -0.01 -0.12 -0.04 3.26 3.02 2yscA11 HIS 17 HB3 -0.03 -0.04 0.16 -0.04 3.20 3.25 2yscA11 HIS 17 HD2 0.05 0.20 -0.20 -0.04 6.97 6.97 2yscA11 HIS 17 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 2yscA11 ASP 18 H 0.21 0.48 0.23 -0.55 8.40 8.78 2yscA11 ASP 18 HA 0.16 0.23 0.94 -0.75 4.63 5.20 2yscA11 ASP 18 HB2 0.32 0.01 0.02 -0.04 2.71 3.02 2yscA11 ASP 18 HB3 0.16 -0.16 0.15 -0.04 2.70 2.82 2yscA11 ALA 19 H 0.11 0.13 0.15 -0.55 8.40 8.25 2yscA11 ALA 19 HA 0.10 0.11 0.36 -0.75 4.34 4.16 2yscA11 ALA 19 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2yscA11 ALA 20 H 0.13 -0.02 -0.20 -0.55 8.40 7.77 2yscA11 ALA 20 HA 0.07 0.06 0.37 -0.75 4.34 4.09 2yscA11 ALA 20 HB3 0.18 -0.00 -0.01 -0.04 1.41 1.54 2yscA11 GLY 21 H 0.20 0.03 -0.33 -0.55 8.43 7.78 2yscA11 GLY 21 HA2 0.07 0.11 0.25 -0.51 4.01 3.92 2yscA11 GLY 21 HA3 0.10 0.04 0.51 -0.51 4.01 4.16 2yscA11 THR 22 H 0.08 0.22 0.14 -0.55 8.28 8.17 2yscA11 THR 22 HA -0.20 0.21 1.18 -0.75 4.39 4.83 2yscA11 THR 22 HB -0.10 -0.03 0.15 -0.04 4.32 4.30 2yscA11 THR 22 HG23 -0.23 0.02 -0.10 -0.04 1.22 0.87 2yscA11 TYR 23 H -0.24 0.45 0.27 -0.55 8.29 8.21 2yscA11 TYR 23 HA 0.25 0.29 0.94 -0.75 4.56 5.28 2yscA11 TYR 23 HB2 -0.19 0.21 0.19 -0.04 3.06 3.24 2yscA11 TYR 23 HB3 -0.10 -0.06 -0.10 -0.04 2.98 2.68 2yscA11 TYR 23 HD2 0.03 0.07 -0.23 -0.04 7.15 6.98 2yscA11 TYR 23 HE2 0.00 -0.04 -0.17 -0.04 6.85 6.60 2yscA11 TYR 24 H 0.43 0.45 0.26 -0.55 8.29 8.87 2yscA11 TYR 24 HA 0.07 0.26 1.16 -0.75 4.56 5.30 2yscA11 TYR 24 HB2 -0.02 0.04 0.06 -0.04 3.06 3.10 2yscA11 TYR 24 HB3 0.08 -0.09 0.03 -0.04 2.98 2.95 2yscA11 TYR 24 HD2 -0.09 -0.06 -0.25 -0.04 7.15 6.71 2yscA11 TYR 24 HE2 -0.09 0.03 -0.16 -0.04 6.85 6.59 2yscA11 TRP 25 H 0.46 0.51 0.33 -0.55 7.97 8.73 2yscA11 TRP 25 HA 0.27 0.20 0.92 -0.75 4.62 5.25 2yscA11 TRP 25 HB2 0.18 0.03 -0.09 -0.04 3.23 3.30 2yscA11 TRP 25 HB3 0.10 0.00 0.00 -0.04 3.23 3.30 2yscA11 TRP 25 HD1 -0.01 0.00 -0.31 -0.04 7.22 6.87 2yscA11 TRP 25 HE1 -0.06 0.08 -0.18 -0.04 10.20 9.99 2yscA11 TRP 25 HE3 0.02 -0.02 -0.09 -0.04 7.59 7.45 2yscA11 TRP 25 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 2yscA11 TRP 25 HZ3 -0.00 -0.02 -0.07 -0.04 7.13 7.00 2yscA11 TRP 25 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 2yscA11 HIS 26 H 0.06 0.66 0.16 -0.55 8.41 8.74 2yscA11 HIS 26 HA -1.19 0.10 0.67 -0.75 4.63 3.45 2yscA11 HIS 26 HB2 -2.58 0.13 0.08 -0.04 3.26 0.84 2yscA11 HIS 26 HB3 -0.81 -0.25 -0.04 -0.04 3.20 2.06 2yscA11 HIS 26 HD2 -1.28 0.01 -0.55 -0.04 6.97 5.10 2yscA11 HIS 26 HE1 -0.14 0.07 -0.03 -0.04 7.75 7.60 2yscA11 VAL 27 H -0.71 0.70 0.19 -0.55 8.24 7.86 2yscA11 VAL 27 HA -0.35 0.06 0.43 -0.75 4.13 3.52 2yscA11 VAL 27 HB -0.44 0.07 0.34 -0.04 2.12 2.05 2yscA11 VAL 27 HG13 -0.17 -0.02 -0.10 -0.04 0.97 0.63 2yscA11 VAL 27 HG23 -0.68 0.01 0.05 -0.04 0.95 0.29 2yscA11 PRO 28 HA -0.25 0.13 0.46 -0.51 4.44 4.27 2yscA11 PRO 28 HB2 -0.39 0.06 -0.02 -0.04 2.28 1.89 2yscA11 PRO 28 HB3 -0.28 0.06 0.11 -0.04 2.02 1.87 2yscA11 PRO 28 HG2 -1.86 -0.10 0.05 -0.04 2.03 0.07 2yscA11 PRO 28 HG3 -0.48 0.25 0.11 -0.04 2.03 1.87 2yscA11 PRO 28 HD2 -0.92 -0.07 0.06 -0.04 3.68 2.70 2yscA11 PRO 28 HD3 -0.44 0.17 0.27 -0.04 3.65 3.61 2yscA11 SER 29 H -1.25 0.09 -0.16 -0.55 8.46 6.59 2yscA11 SER 29 HA -0.18 0.16 0.44 -0.75 4.49 4.15 2yscA11 SER 29 HB2 -0.15 0.01 0.05 -0.04 3.95 3.82 2yscA11 SER 29 HB3 -0.11 -0.07 -0.00 -0.04 3.93 3.71 2yscA11 GLY 30 H -0.26 0.03 -1.16 -0.55 8.43 6.50 2yscA11 GLY 30 HA2 0.17 0.21 0.29 -0.51 4.01 4.17 2yscA11 GLY 30 HA3 0.03 -0.02 0.25 -0.51 4.01 3.77 2yscA11 SER 31 H -0.04 -0.07 -0.64 -0.55 8.46 7.16 2yscA11 SER 31 HA 0.09 0.18 0.98 -0.75 4.49 4.99 2yscA11 SER 31 HB2 0.12 -0.13 0.01 -0.04 3.95 3.91 2yscA11 SER 31 HB3 0.15 -0.04 -0.05 -0.04 3.93 3.94 2yscA11 THR 32 H 0.09 0.22 0.14 -0.55 8.28 8.19 2yscA11 THR 32 HA 0.33 0.25 1.14 -0.75 4.39 5.35 2yscA11 THR 32 HB -0.02 0.08 0.05 -0.04 4.32 4.40 2yscA11 THR 32 HG23 0.20 -0.02 -0.16 -0.04 1.22 1.21 2yscA11 GLN 33 H 0.24 0.25 0.18 -0.55 8.47 8.60 2yscA11 GLN 33 HA -0.05 0.19 0.93 -0.75 4.36 4.68 2yscA11 GLN 33 HB2 0.04 0.14 0.02 -0.04 2.15 2.31 2yscA11 GLN 33 HB3 0.06 -0.18 0.14 -0.04 2.02 1.99 2yscA11 GLN 33 HG2 0.09 0.03 -0.06 -0.04 2.40 2.41 2yscA11 GLN 33 HG3 0.18 -0.06 -0.33 -0.04 2.39 2.14 2yscA11 GLN 33 HE21 0.16 -0.01 -0.03 -0.04 6.97 7.04 2yscA11 GLN 33 HE22 0.27 -0.00 -0.10 -0.04 7.69 7.81 2yscA11 TRP 34 H 0.18 0.09 0.19 -0.55 7.97 7.88 2yscA11 TRP 34 HA 0.14 0.17 0.80 -0.75 4.62 4.97 2yscA11 TRP 34 HB2 0.03 -0.04 0.13 -0.04 3.23 3.31 2yscA11 TRP 34 HB3 0.04 0.04 0.05 -0.04 3.23 3.32 2yscA11 TRP 34 HD1 0.02 -0.01 0.02 -0.04 7.22 7.21 2yscA11 TRP 34 HE1 -0.01 -0.00 -0.03 -0.04 10.20 10.13 2yscA11 TRP 34 HE3 0.10 0.10 0.04 -0.04 7.59 7.79 2yscA11 TRP 34 HZ2 -0.05 -0.01 -0.05 -0.04 7.44 7.29 2yscA11 TRP 34 HZ3 0.08 -0.07 -0.22 -0.04 7.13 6.88 2yscA11 TRP 34 HH2 -0.06 -0.06 -0.11 -0.04 7.19 6.92 2yscA11 GLN 35 H 0.13 -0.08 0.04 -0.55 8.47 8.02 2yscA11 GLN 35 HA 0.05 0.25 0.83 -0.75 4.36 4.73 2yscA11 GLN 35 HB2 -0.02 0.00 -0.02 -0.04 2.15 2.07 2yscA11 GLN 35 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.05 2yscA11 GLN 35 HG2 0.06 0.08 -0.06 -0.04 2.40 2.43 2yscA11 GLN 35 HG3 0.11 -0.12 -0.07 -0.04 2.39 2.28 2yscA11 GLN 35 HE21 0.06 -0.06 -0.00 -0.04 6.97 6.93 2yscA11 GLN 35 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 2yscA11 ARG 36 H -0.22 0.11 0.10 -0.55 8.46 7.90 2yscA11 ARG 36 HA -1.18 0.09 0.48 -0.75 4.34 2.97 2yscA11 ARG 36 HB2 -0.33 -0.05 0.10 -0.04 1.90 1.59 2yscA11 ARG 36 HB3 -0.30 0.02 0.10 -0.04 1.80 1.58 2yscA11 ARG 36 HG2 -0.45 0.16 -0.15 -0.04 1.67 1.19 2yscA11 ARG 36 HG3 -0.79 -0.05 -0.02 -0.04 1.67 0.77 2yscA11 ARG 36 HD2 -0.16 -0.00 -0.02 -0.04 3.22 3.00 2yscA11 ARG 36 HD3 -0.17 0.03 -0.06 -0.04 3.22 2.98 2yscA11 PRO 37 HA -0.42 0.04 0.35 -0.51 4.44 3.90 2yscA11 PRO 37 HB2 -1.63 0.06 0.03 -0.04 2.28 0.70 2yscA11 PRO 37 HB3 -1.21 0.00 0.06 -0.04 2.02 0.84 2yscA11 PRO 37 HG2 -2.09 0.01 -0.06 -0.04 2.03 -0.16 2yscA11 PRO 37 HG3 -2.80 -0.03 -0.02 -0.04 2.03 -0.85 2yscA11 PRO 37 HD2 -1.32 0.05 0.15 -0.04 3.68 2.51 2yscA11 PRO 37 HD3 -0.98 0.29 0.22 -0.04 3.65 3.14 2yscA11 THR 38 H -0.21 0.14 0.18 -0.55 8.28 7.84 2yscA11 THR 38 HA -0.31 0.34 0.80 -0.75 4.39 4.47 2yscA11 THR 38 HB 0.10 -0.06 0.10 -0.04 4.32 4.42 2yscA11 THR 38 HG23 -0.08 0.09 -0.21 -0.04 1.22 0.99 2yscA11 TRP 39 H 0.11 0.24 0.08 -0.55 7.97 7.86 2yscA11 TRP 39 HA 0.11 0.05 0.18 -0.75 4.62 4.21 2yscA11 TRP 39 HB2 0.03 0.03 0.07 -0.04 3.23 3.31 2yscA11 TRP 39 HB3 0.05 0.01 0.07 -0.04 3.23 3.32 2yscA11 TRP 39 HD1 -0.02 0.03 0.08 -0.04 7.22 7.27 2yscA11 TRP 39 HE1 -0.02 -0.11 -0.01 -0.04 10.20 10.02 2yscA11 TRP 39 HE3 0.06 0.00 0.00 -0.04 7.59 7.61 2yscA11 TRP 39 HZ2 0.00 -0.03 -0.10 -0.04 7.44 7.28 2yscA11 TRP 39 HZ3 0.04 -0.00 -0.01 -0.04 7.13 7.11 2yscA11 TRP 39 HH2 0.02 0.00 -0.06 -0.04 7.19 7.11