============================================================================= 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 8.284 2.019 0.244 -99.200 -91.000 TRP6 13 1.020 7.733 4.311 0.329 -99.200 -91.000 HIS 17 0.900 -5.154 0.827 5.947 -99.200 -91.000 TYR 23 0.840 0.285 8.133 6.170 -99.200 -91.000 TYR 24 0.840 1.120 2.702 -0.253 -99.200 -91.000 TRP 25 1.040 7.403 5.779 7.472 -99.200 -91.000 TRP6 25 1.020 7.042 4.307 9.280 -99.200 -91.000 HIS 26 0.900 11.310 3.247 1.386 -99.200 -91.000 TRP 34 1.040 -0.528 13.207 -0.202 -99.200 -91.000 TRP6 34 1.020 -1.847 12.587 1.652 -99.200 -91.000 TRP 39 1.040 11.881 -2.650 -6.078 -99.200 -91.000 TRP6 39 1.020 13.166 -4.270 -4.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA10 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.60 2yscA10 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.61 2yscA10 SER 2 H 0.00 0.12 0.04 -0.55 8.46 8.08 2yscA10 SER 2 HA -0.00 0.14 0.85 -0.75 4.49 4.73 2yscA10 SER 2 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.89 2yscA10 SER 2 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2yscA10 SER 3 H -0.00 0.17 0.09 -0.55 8.46 8.17 2yscA10 SER 3 HA 0.00 0.02 0.37 -0.75 4.49 4.12 2yscA10 SER 3 HB2 0.00 -0.01 0.21 -0.04 3.95 4.11 2yscA10 SER 3 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2yscA10 GLY 4 H 0.00 0.29 0.30 -0.55 8.43 8.47 2yscA10 GLY 4 HA2 0.00 -0.09 0.37 -0.51 4.01 3.78 2yscA10 GLY 4 HA3 0.00 0.19 0.85 -0.51 4.01 4.54 2yscA10 SER 5 H 0.01 0.13 0.03 -0.55 8.46 8.08 2yscA10 SER 5 HA 0.02 0.19 0.92 -0.75 4.49 4.86 2yscA10 SER 5 HB2 0.02 0.08 0.02 -0.04 3.95 4.03 2yscA10 SER 5 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 2yscA10 SER 6 H 0.03 0.15 -0.01 -0.55 8.46 8.09 2yscA10 SER 6 HA 0.04 -0.09 0.35 -0.75 4.49 4.04 2yscA10 SER 6 HB2 0.10 0.01 0.12 -0.04 3.95 4.14 2yscA10 SER 6 HB3 0.13 0.11 0.04 -0.04 3.93 4.17 2yscA10 GLY 7 H 0.03 -0.03 0.17 -0.55 8.43 8.06 2yscA10 GLY 7 HA2 0.00 0.20 0.64 -0.51 4.01 4.34 2yscA10 GLY 7 HA3 -0.02 -0.07 0.40 -0.51 4.01 3.80 2yscA10 GLY 8 H -0.11 0.07 0.08 -0.55 8.43 7.92 2yscA10 GLY 8 HA2 -0.16 -0.07 0.39 -0.51 4.01 3.67 2yscA10 GLY 8 HA3 -0.16 0.18 0.70 -0.51 4.01 4.22 2yscA10 LEU 9 H -0.24 0.01 0.11 -0.55 8.37 7.70 2yscA10 LEU 9 HA -0.37 0.08 0.26 -0.75 4.35 3.56 2yscA10 LEU 9 HB2 -0.18 -0.02 0.02 -0.04 1.64 1.42 2yscA10 LEU 9 HB3 -0.61 0.00 -0.01 -0.04 1.64 0.99 2yscA10 LEU 9 HG -0.28 -0.10 0.10 -0.04 1.64 1.32 2yscA10 LEU 9 HD13 -0.28 -0.01 -0.03 -0.04 0.93 0.57 2yscA10 LEU 9 HD23 -0.70 -0.06 -0.05 -0.04 0.89 0.03 2yscA10 PRO 10 HA -0.76 0.15 0.39 -0.51 4.44 3.70 2yscA10 PRO 10 HB2 0.30 0.08 -0.05 -0.04 2.28 2.56 2yscA10 PRO 10 HB3 0.40 0.01 0.06 -0.04 2.02 2.46 2yscA10 PRO 10 HG2 0.46 -0.06 -0.14 -0.04 2.03 2.26 2yscA10 PRO 10 HG3 0.50 0.07 -0.15 -0.04 2.03 2.41 2yscA10 PRO 10 HD2 -0.14 0.02 -0.02 -0.04 3.68 3.51 2yscA10 PRO 10 HD3 -0.02 0.12 -0.10 -0.04 3.65 3.61 2yscA10 PRO 11 HA -0.03 0.06 0.48 -0.51 4.44 4.44 2yscA10 PRO 11 HB2 -0.00 0.03 0.09 -0.04 2.28 2.35 2yscA10 PRO 11 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2yscA10 PRO 11 HG2 0.09 0.02 0.18 -0.04 2.03 2.28 2yscA10 PRO 11 HG3 0.07 0.05 0.11 -0.04 2.03 2.22 2yscA10 PRO 11 HD2 0.12 0.07 0.20 -0.04 3.68 4.03 2yscA10 PRO 11 HD3 -0.29 0.18 0.19 -0.04 3.65 3.68 2yscA10 GLY 12 H -0.01 0.23 0.29 -0.55 8.43 8.40 2yscA10 GLY 12 HA2 -0.17 0.04 0.38 -0.51 4.01 3.74 2yscA10 GLY 12 HA3 -0.17 0.11 0.77 -0.51 4.01 4.21 2yscA10 TRP 13 H 0.13 0.27 0.15 -0.55 7.97 7.97 2yscA10 TRP 13 HA -0.16 0.20 0.66 -0.75 4.62 4.56 2yscA10 TRP 13 HB2 -0.13 0.08 0.04 -0.04 3.23 3.18 2yscA10 TRP 13 HB3 -0.02 -0.04 -0.02 -0.04 3.23 3.10 2yscA10 TRP 13 HD1 -0.32 0.25 -0.10 -0.04 7.22 7.02 2yscA10 TRP 13 HE1 -0.64 0.04 -0.15 -0.04 10.20 9.42 2yscA10 TRP 13 HE3 0.05 -0.03 -0.58 -0.04 7.59 6.99 2yscA10 TRP 13 HZ2 -0.18 0.03 -0.05 -0.04 7.44 7.20 2yscA10 TRP 13 HZ3 0.14 0.32 -0.22 -0.04 7.13 7.33 2yscA10 TRP 13 HH2 0.04 -0.02 -0.11 -0.04 7.19 7.06 2yscA10 ARG 14 H 0.25 0.28 0.25 -0.55 8.46 8.69 2yscA10 ARG 14 HA -0.02 0.07 0.72 -0.75 4.34 4.36 2yscA10 ARG 14 HB2 -0.34 0.07 0.04 -0.04 1.90 1.62 2yscA10 ARG 14 HB3 0.09 -0.02 -0.07 -0.04 1.80 1.76 2yscA10 ARG 14 HG2 -0.08 -0.04 0.04 -0.04 1.67 1.55 2yscA10 ARG 14 HG3 -0.25 0.27 -0.21 -0.04 1.67 1.44 2yscA10 ARG 14 HD2 -1.22 0.03 -0.10 -0.04 3.22 1.88 2yscA10 ARG 14 HD3 0.07 -0.04 -0.06 -0.04 3.22 3.15 2yscA10 LYS 15 H -0.08 0.16 0.12 -0.55 8.42 8.06 2yscA10 LYS 15 HA -0.44 0.21 0.83 -0.75 4.32 4.16 2yscA10 LYS 15 HB2 -0.32 -0.02 0.05 -0.04 1.87 1.54 2yscA10 LYS 15 HB3 -0.19 -0.03 0.18 -0.04 1.79 1.71 2yscA10 LYS 15 HG2 -0.38 -0.02 -0.28 -0.04 1.46 0.75 2yscA10 LYS 15 HG3 -0.37 0.09 -0.07 -0.04 1.46 1.06 2yscA10 LYS 15 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 2yscA10 LYS 15 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 2yscA10 LYS 15 HE2 0.37 0.00 -0.07 -0.04 2.99 3.25 2yscA10 LYS 15 HE3 -0.04 0.04 -0.08 -0.04 2.99 2.87 2yscA10 ILE 16 H -0.46 0.49 0.37 -0.55 8.25 8.10 2yscA10 ILE 16 HA -0.32 0.16 0.87 -0.75 4.18 4.13 2yscA10 ILE 16 HB -0.93 -0.06 0.00 -0.04 1.89 0.86 2yscA10 ILE 16 HG12 -0.28 0.16 0.06 -0.04 1.49 1.38 2yscA10 ILE 16 HG13 -0.07 -0.02 -0.05 -0.04 1.21 1.04 2yscA10 ILE 16 HG23 -0.08 -0.02 -0.00 -0.04 0.93 0.79 2yscA10 ILE 16 HD13 0.16 -0.02 -0.31 -0.04 0.88 0.67 2yscA10 HIS 17 H -0.14 0.18 0.13 -0.55 8.41 8.04 2yscA10 HIS 17 HA -0.06 0.28 1.09 -0.75 4.63 5.18 2yscA10 HIS 17 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.32 2yscA10 HIS 17 HB3 -0.02 0.05 0.02 -0.04 3.20 3.20 2yscA10 HIS 17 HD2 -0.12 0.25 -0.18 -0.04 6.97 6.87 2yscA10 HIS 17 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.59 2yscA10 ASP 18 H 0.13 0.67 0.29 -0.55 8.40 8.94 2yscA10 ASP 18 HA 0.09 0.23 0.95 -0.75 4.63 5.15 2yscA10 ASP 18 HB2 0.18 0.05 -0.06 -0.04 2.71 2.84 2yscA10 ASP 18 HB3 0.22 -0.07 0.04 -0.04 2.70 2.84 2yscA10 ALA 19 H 0.08 0.15 0.16 -0.55 8.40 8.24 2yscA10 ALA 19 HA 0.05 0.12 0.37 -0.75 4.34 4.12 2yscA10 ALA 19 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2yscA10 ALA 20 H 0.12 -0.05 -0.27 -0.55 8.40 7.65 2yscA10 ALA 20 HA 0.07 0.10 0.45 -0.75 4.34 4.20 2yscA10 ALA 20 HB3 0.18 -0.01 0.00 -0.04 1.41 1.55 2yscA10 GLY 21 H 0.19 0.02 -0.21 -0.55 8.43 7.89 2yscA10 GLY 21 HA2 0.09 0.11 0.24 -0.51 4.01 3.95 2yscA10 GLY 21 HA3 0.18 0.05 0.50 -0.51 4.01 4.23 2yscA10 THR 22 H 0.23 0.23 0.13 -0.55 8.28 8.32 2yscA10 THR 22 HA 0.08 0.25 1.08 -0.75 4.39 5.04 2yscA10 THR 22 HB 0.09 -0.04 0.15 -0.04 4.32 4.48 2yscA10 THR 22 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.16 2yscA10 TYR 23 H -0.30 0.21 0.20 -0.55 8.29 7.84 2yscA10 TYR 23 HA 0.17 0.30 0.99 -0.75 4.56 5.26 2yscA10 TYR 23 HB2 -0.19 0.19 0.07 -0.04 3.06 3.09 2yscA10 TYR 23 HB3 -0.18 -0.04 -0.09 -0.04 2.98 2.62 2yscA10 TYR 23 HD2 0.07 0.01 -0.31 -0.04 7.15 6.87 2yscA10 TYR 23 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.70 2yscA10 TYR 24 H 0.39 0.45 0.20 -0.55 8.29 8.78 2yscA10 TYR 24 HA 0.16 0.22 1.02 -0.75 4.56 5.21 2yscA10 TYR 24 HB2 -0.10 0.10 0.16 -0.04 3.06 3.17 2yscA10 TYR 24 HB3 -0.14 -0.06 -0.02 -0.04 2.98 2.72 2yscA10 TYR 24 HD2 -0.07 0.02 -0.18 -0.04 7.15 6.88 2yscA10 TYR 24 HE2 -0.05 0.01 -0.12 -0.04 6.85 6.64 2yscA10 TRP 25 H 0.49 0.55 0.33 -0.55 7.97 8.79 2yscA10 TRP 25 HA 0.33 0.28 1.07 -0.75 4.62 5.54 2yscA10 TRP 25 HB2 0.25 -0.01 -0.05 -0.04 3.23 3.38 2yscA10 TRP 25 HB3 0.17 0.04 0.12 -0.04 3.23 3.52 2yscA10 TRP 25 HD1 -0.01 0.02 -0.23 -0.04 7.22 6.96 2yscA10 TRP 25 HE1 -0.06 0.09 -0.17 -0.04 10.20 10.01 2yscA10 TRP 25 HE3 0.03 -0.00 -0.05 -0.04 7.59 7.52 2yscA10 TRP 25 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.33 2yscA10 TRP 25 HZ3 -0.00 -0.02 -0.06 -0.04 7.13 7.00 2yscA10 TRP 25 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.07 2yscA10 HIS 26 H 0.03 0.76 0.23 -0.55 8.41 8.89 2yscA10 HIS 26 HA -1.25 0.12 0.69 -0.75 4.63 3.43 2yscA10 HIS 26 HB2 -2.73 0.12 0.02 -0.04 3.26 0.63 2yscA10 HIS 26 HB3 -0.79 -0.25 -0.06 -0.04 3.20 2.05 2yscA10 HIS 26 HD2 -1.17 -0.02 -0.59 -0.04 6.97 5.15 2yscA10 HIS 26 HE1 -0.03 0.06 -0.08 -0.04 7.75 7.66 2yscA10 VAL 27 H -0.70 0.67 0.14 -0.55 8.24 7.79 2yscA10 VAL 27 HA -0.28 0.06 0.44 -0.75 4.13 3.60 2yscA10 VAL 27 HB -0.42 0.05 0.33 -0.04 2.12 2.03 2yscA10 VAL 27 HG13 -0.15 -0.02 -0.11 -0.04 0.97 0.65 2yscA10 VAL 27 HG23 -0.66 -0.01 0.03 -0.04 0.95 0.27 2yscA10 PRO 28 HA -0.22 0.13 0.46 -0.51 4.44 4.30 2yscA10 PRO 28 HB2 -0.34 0.05 -0.03 -0.04 2.28 1.92 2yscA10 PRO 28 HB3 -0.25 0.06 0.11 -0.04 2.02 1.90 2yscA10 PRO 28 HG2 -1.75 -0.11 0.04 -0.04 2.03 0.17 2yscA10 PRO 28 HG3 -0.42 0.25 0.11 -0.04 2.03 1.93 2yscA10 PRO 28 HD2 -0.90 -0.08 0.07 -0.04 3.68 2.73 2yscA10 PRO 28 HD3 -0.41 0.18 0.27 -0.04 3.65 3.65 2yscA10 SER 29 H -1.18 0.09 -0.17 -0.55 8.46 6.65 2yscA10 SER 29 HA -0.15 0.16 0.43 -0.75 4.49 4.17 2yscA10 SER 29 HB2 -0.06 0.00 0.03 -0.04 3.95 3.88 2yscA10 SER 29 HB3 -0.05 -0.07 -0.02 -0.04 3.93 3.75 2yscA10 GLY 30 H -0.23 0.03 -1.17 -0.55 8.43 6.51 2yscA10 GLY 30 HA2 0.19 0.22 0.30 -0.51 4.01 4.21 2yscA10 GLY 30 HA3 0.04 -0.02 0.25 -0.51 4.01 3.78 2yscA10 SER 31 H -0.03 -0.09 -0.63 -0.55 8.46 7.16 2yscA10 SER 31 HA 0.10 0.19 0.97 -0.75 4.49 4.99 2yscA10 SER 31 HB2 0.11 -0.10 -0.01 -0.04 3.95 3.91 2yscA10 SER 31 HB3 0.20 -0.06 -0.07 -0.04 3.93 3.96 2yscA10 THR 32 H 0.10 0.22 0.14 -0.55 8.28 8.18 2yscA10 THR 32 HA 0.37 0.36 1.14 -0.75 4.39 5.50 2yscA10 THR 32 HB -0.08 0.03 -0.04 -0.04 4.32 4.19 2yscA10 THR 32 HG23 0.13 -0.02 -0.30 -0.04 1.22 0.99 2yscA10 GLN 33 H 0.29 0.45 0.26 -0.55 8.47 8.92 2yscA10 GLN 33 HA -0.04 0.19 0.95 -0.75 4.36 4.71 2yscA10 GLN 33 HB2 0.08 0.14 0.05 -0.04 2.15 2.38 2yscA10 GLN 33 HB3 0.09 -0.18 0.14 -0.04 2.02 2.02 2yscA10 GLN 33 HG2 0.11 0.03 -0.05 -0.04 2.40 2.45 2yscA10 GLN 33 HG3 0.22 -0.06 -0.30 -0.04 2.39 2.21 2yscA10 GLN 33 HE21 0.03 -0.06 -0.11 -0.04 6.97 6.79 2yscA10 GLN 33 HE22 -0.00 0.00 -0.11 -0.04 7.69 7.54 2yscA10 TRP 34 H 0.20 0.10 0.20 -0.55 7.97 7.92 2yscA10 TRP 34 HA 0.17 0.16 0.78 -0.75 4.62 4.97 2yscA10 TRP 34 HB2 0.06 -0.04 0.13 -0.04 3.23 3.34 2yscA10 TRP 34 HB3 0.07 0.03 0.07 -0.04 3.23 3.36 2yscA10 TRP 34 HD1 0.04 -0.01 0.02 -0.04 7.22 7.24 2yscA10 TRP 34 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 2yscA10 TRP 34 HE3 0.14 0.08 0.03 -0.04 7.59 7.79 2yscA10 TRP 34 HZ2 -0.01 -0.00 -0.05 -0.04 7.44 7.33 2yscA10 TRP 34 HZ3 0.14 -0.07 -0.20 -0.04 7.13 6.97 2yscA10 TRP 34 HH2 0.02 -0.04 -0.10 -0.04 7.19 7.02 2yscA10 GLN 35 H 0.18 -0.08 0.03 -0.55 8.47 8.05 2yscA10 GLN 35 HA 0.12 0.25 0.83 -0.75 4.36 4.81 2yscA10 GLN 35 HB2 0.02 0.01 -0.01 -0.04 2.15 2.13 2yscA10 GLN 35 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 2yscA10 GLN 35 HG2 0.08 0.06 -0.02 -0.04 2.40 2.48 2yscA10 GLN 35 HG3 0.16 -0.12 -0.12 -0.04 2.39 2.27 2yscA10 GLN 35 HE21 0.11 -0.04 -0.01 -0.04 6.97 6.99 2yscA10 GLN 35 HE22 0.06 0.03 -0.00 -0.04 7.69 7.73 2yscA10 ARG 36 H -0.14 0.11 0.11 -0.55 8.46 7.99 2yscA10 ARG 36 HA -1.07 0.14 0.61 -0.75 4.34 3.27 2yscA10 ARG 36 HB2 -0.31 -0.03 0.12 -0.04 1.90 1.64 2yscA10 ARG 36 HB3 -0.29 -0.00 0.14 -0.04 1.80 1.61 2yscA10 ARG 36 HG2 -0.49 0.13 -0.04 -0.04 1.67 1.22 2yscA10 ARG 36 HG3 -1.05 -0.00 0.04 -0.04 1.67 0.62 2yscA10 ARG 36 HD2 -0.17 0.01 0.01 -0.04 3.22 3.03 2yscA10 ARG 36 HD3 -0.18 -0.01 0.03 -0.04 3.22 3.02 2yscA10 PRO 37 HA -0.32 0.06 0.36 -0.51 4.44 4.02 2yscA10 PRO 37 HB2 -1.01 0.06 -0.02 -0.04 2.28 1.27 2yscA10 PRO 37 HB3 -0.91 0.02 0.05 -0.04 2.02 1.14 2yscA10 PRO 37 HG2 -2.15 -0.01 -0.04 -0.04 2.03 -0.21 2yscA10 PRO 37 HG3 -3.42 0.02 -0.03 -0.04 2.03 -1.44 2yscA10 PRO 37 HD2 -1.43 0.02 0.21 -0.04 3.68 2.44 2yscA10 PRO 37 HD3 -0.86 0.34 0.26 -0.04 3.65 3.35 2yscA10 THR 38 H -0.08 0.19 0.16 -0.55 8.28 8.00 2yscA10 THR 38 HA -0.08 0.16 0.62 -0.75 4.39 4.34 2yscA10 THR 38 HB 0.09 0.12 0.01 -0.04 4.32 4.51 2yscA10 THR 38 HG23 -0.08 0.07 -0.21 -0.04 1.22 0.97 2yscA10 TRP 39 H 0.49 0.32 -0.02 -0.55 7.97 8.22 2yscA10 TRP 39 HA 0.09 0.22 0.75 -0.75 4.62 4.92 2yscA10 TRP 39 HB2 0.09 0.00 0.05 -0.04 3.23 3.34 2yscA10 TRP 39 HB3 0.11 -0.02 -0.10 -0.04 3.23 3.18 2yscA10 TRP 39 HD1 -0.00 -0.04 0.03 -0.04 7.22 7.17 2yscA10 TRP 39 HE1 0.00 0.05 -0.03 -0.04 10.20 10.18 2yscA10 TRP 39 HE3 0.07 -0.03 0.04 -0.04 7.59 7.62 2yscA10 TRP 39 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2yscA10 TRP 39 HZ3 0.03 -0.02 0.03 -0.04 7.13 7.14 2yscA10 TRP 39 HH2 0.02 -0.03 0.01 -0.04 7.19 7.15