============================================================================= 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 8.338 1.954 0.227 -99.200 -91.000 TRP6 13 1.020 7.848 4.261 0.275 -99.200 -91.000 HIS 17 0.900 -5.202 0.805 6.268 -99.200 -91.000 TYR 23 0.840 0.281 7.928 6.048 -99.200 -91.000 TYR 24 0.840 1.042 2.798 -0.388 -99.200 -91.000 TRP 25 1.040 7.412 5.732 7.457 -99.200 -91.000 TRP6 25 1.020 7.088 4.280 9.288 -99.200 -91.000 HIS 26 0.900 11.272 3.155 1.344 -99.200 -91.000 TRP 34 1.040 -0.864 12.971 -0.096 -99.200 -91.000 TRP6 34 1.020 -2.262 12.272 1.671 -99.200 -91.000 TRP 39 1.040 10.660 -1.974 -6.954 -99.200 -91.000 TRP6 39 1.020 11.006 -3.693 -5.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA12 GLY 1 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 2yscA12 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2yscA12 SER 2 H 0.00 0.17 -0.00 -0.55 8.46 8.09 2yscA12 SER 2 HA 0.00 0.14 0.92 -0.75 4.49 4.80 2yscA12 SER 2 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 2yscA12 SER 2 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 2yscA12 SER 3 H 0.00 0.18 0.07 -0.55 8.46 8.17 2yscA12 SER 3 HA 0.00 0.03 0.34 -0.75 4.49 4.10 2yscA12 SER 3 HB2 0.00 -0.02 0.12 -0.04 3.95 4.02 2yscA12 SER 3 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2yscA12 GLY 4 H 0.01 0.14 -0.16 -0.55 8.43 7.88 2yscA12 GLY 4 HA2 0.01 0.15 0.54 -0.51 4.01 4.19 2yscA12 GLY 4 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 2yscA12 SER 5 H 0.01 0.15 0.13 -0.55 8.46 8.19 2yscA12 SER 5 HA 0.01 0.16 0.76 -0.75 4.49 4.66 2yscA12 SER 5 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2yscA12 SER 5 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2yscA12 SER 6 H 0.02 0.27 0.04 -0.55 8.46 8.24 2yscA12 SER 6 HA 0.02 -0.04 0.47 -0.75 4.49 4.19 2yscA12 SER 6 HB2 0.02 0.15 -0.21 -0.04 3.95 3.87 2yscA12 SER 6 HB3 0.02 0.01 -0.02 -0.04 3.93 3.91 2yscA12 GLY 7 H 0.03 0.07 0.05 -0.55 8.43 8.04 2yscA12 GLY 7 HA2 0.07 -0.04 0.39 -0.51 4.01 3.92 2yscA12 GLY 7 HA3 0.11 0.11 0.35 -0.51 4.01 4.07 2yscA12 GLY 8 H 0.03 0.15 -0.01 -0.55 8.43 8.06 2yscA12 GLY 8 HA2 0.17 0.13 0.50 -0.51 4.01 4.30 2yscA12 GLY 8 HA3 -0.08 0.01 0.29 -0.51 4.01 3.72 2yscA12 LEU 9 H -0.29 0.05 0.09 -0.55 8.37 7.67 2yscA12 LEU 9 HA -0.87 0.15 0.40 -0.75 4.35 3.27 2yscA12 LEU 9 HB2 -0.25 -0.04 0.03 -0.04 1.64 1.34 2yscA12 LEU 9 HB3 -0.74 0.03 0.01 -0.04 1.64 0.90 2yscA12 LEU 9 HG -0.37 -0.10 0.06 -0.04 1.64 1.18 2yscA12 LEU 9 HD13 -0.35 -0.01 -0.05 -0.04 0.93 0.48 2yscA12 LEU 9 HD23 -0.89 -0.01 -0.04 -0.04 0.89 -0.09 2yscA12 PRO 10 HA -0.37 0.11 0.38 -0.51 4.44 4.05 2yscA12 PRO 10 HB2 0.16 0.08 -0.03 -0.04 2.28 2.45 2yscA12 PRO 10 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2yscA12 PRO 10 HG2 0.27 -0.06 -0.11 -0.04 2.03 2.08 2yscA12 PRO 10 HG3 0.09 0.10 -0.06 -0.04 2.03 2.11 2yscA12 PRO 10 HD2 -0.53 0.05 0.02 -0.04 3.68 3.18 2yscA12 PRO 10 HD3 -1.09 0.14 -0.06 -0.04 3.65 2.59 2yscA12 PRO 11 HA 0.03 0.05 0.49 -0.51 4.44 4.50 2yscA12 PRO 11 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 2yscA12 PRO 11 HB3 0.06 0.03 0.13 -0.04 2.02 2.20 2yscA12 PRO 11 HG2 0.09 0.03 0.18 -0.04 2.03 2.29 2yscA12 PRO 11 HG3 0.12 0.05 0.12 -0.04 2.03 2.27 2yscA12 PRO 11 HD2 0.22 0.09 0.20 -0.04 3.68 4.15 2yscA12 PRO 11 HD3 0.23 0.15 0.19 -0.04 3.65 4.17 2yscA12 GLY 12 H -0.01 0.24 0.31 -0.55 8.43 8.42 2yscA12 GLY 12 HA2 -0.19 0.03 0.39 -0.51 4.01 3.73 2yscA12 GLY 12 HA3 -0.20 0.10 0.72 -0.51 4.01 4.12 2yscA12 TRP 13 H 0.09 0.28 0.15 -0.55 7.97 7.94 2yscA12 TRP 13 HA -0.19 0.23 0.68 -0.75 4.62 4.58 2yscA12 TRP 13 HB2 -0.20 0.06 0.04 -0.04 3.23 3.09 2yscA12 TRP 13 HB3 -0.09 -0.03 -0.02 -0.04 3.23 3.05 2yscA12 TRP 13 HD1 -0.48 0.19 -0.08 -0.04 7.22 6.81 2yscA12 TRP 13 HE1 -0.87 0.09 -0.10 -0.04 10.20 9.28 2yscA12 TRP 13 HE3 0.01 -0.04 -0.63 -0.04 7.59 6.89 2yscA12 TRP 13 HZ2 -0.26 0.05 -0.03 -0.04 7.44 7.15 2yscA12 TRP 13 HZ3 0.10 0.30 -0.17 -0.04 7.13 7.32 2yscA12 TRP 13 HH2 -0.01 -0.03 -0.11 -0.04 7.19 7.01 2yscA12 ARG 14 H 0.24 0.29 0.27 -0.55 8.46 8.71 2yscA12 ARG 14 HA 0.01 0.07 0.72 -0.75 4.34 4.38 2yscA12 ARG 14 HB2 -0.25 0.05 0.03 -0.04 1.90 1.69 2yscA12 ARG 14 HB3 0.10 -0.01 -0.08 -0.04 1.80 1.76 2yscA12 ARG 14 HG2 -0.07 -0.04 0.05 -0.04 1.67 1.57 2yscA12 ARG 14 HG3 -0.25 0.24 -0.31 -0.04 1.67 1.32 2yscA12 ARG 14 HD2 -0.32 -0.01 -0.07 -0.04 3.22 2.79 2yscA12 ARG 14 HD3 -0.88 -0.01 -0.09 -0.04 3.22 2.21 2yscA12 LYS 15 H -0.02 0.15 0.13 -0.55 8.42 8.12 2yscA12 LYS 15 HA -0.30 0.27 0.86 -0.75 4.32 4.40 2yscA12 LYS 15 HB2 -0.13 -0.02 0.06 -0.04 1.87 1.74 2yscA12 LYS 15 HB3 -0.09 -0.04 0.18 -0.04 1.79 1.80 2yscA12 LYS 15 HG2 -0.12 -0.02 -0.32 -0.04 1.46 0.96 2yscA12 LYS 15 HG3 -0.26 0.10 -0.06 -0.04 1.46 1.20 2yscA12 LYS 15 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2yscA12 LYS 15 HD3 0.16 -0.03 -0.04 -0.04 1.68 1.73 2yscA12 LYS 15 HE2 0.23 0.00 -0.08 -0.04 2.99 3.10 2yscA12 LYS 15 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.87 2yscA12 ILE 16 H -0.45 0.44 0.33 -0.55 8.25 8.03 2yscA12 ILE 16 HA -0.27 0.16 0.87 -0.75 4.18 4.18 2yscA12 ILE 16 HB -1.09 -0.07 -0.01 -0.04 1.89 0.69 2yscA12 ILE 16 HG12 -0.18 0.12 -0.04 -0.04 1.49 1.35 2yscA12 ILE 16 HG13 0.05 -0.01 -0.07 -0.04 1.21 1.14 2yscA12 ILE 16 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.79 2yscA12 ILE 16 HD13 0.18 -0.01 -0.23 -0.04 0.88 0.78 2yscA12 HIS 17 H -0.13 0.17 0.14 -0.55 8.41 8.05 2yscA12 HIS 17 HA -0.08 0.30 1.12 -0.75 4.63 5.21 2yscA12 HIS 17 HB2 -0.03 -0.04 0.18 -0.04 3.26 3.33 2yscA12 HIS 17 HB3 -0.02 0.06 0.03 -0.04 3.20 3.22 2yscA12 HIS 17 HD2 -0.15 0.25 -0.56 -0.04 6.97 6.47 2yscA12 HIS 17 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 2yscA12 ASP 18 H 0.12 0.65 0.27 -0.55 8.40 8.89 2yscA12 ASP 18 HA 0.09 0.23 0.93 -0.75 4.63 5.13 2yscA12 ASP 18 HB2 0.22 0.04 -0.09 -0.04 2.71 2.83 2yscA12 ASP 18 HB3 0.20 -0.13 0.01 -0.04 2.70 2.74 2yscA12 ALA 19 H 0.08 0.14 0.15 -0.55 8.40 8.22 2yscA12 ALA 19 HA 0.05 0.13 0.38 -0.75 4.34 4.14 2yscA12 ALA 19 HB3 0.05 0.01 0.08 -0.04 1.41 1.50 2yscA12 ALA 20 H 0.13 -0.03 -0.20 -0.55 8.40 7.75 2yscA12 ALA 20 HA 0.08 0.09 0.41 -0.75 4.34 4.17 2yscA12 ALA 20 HB3 0.25 -0.01 -0.01 -0.04 1.41 1.59 2yscA12 GLY 21 H 0.19 0.01 -0.29 -0.55 8.43 7.79 2yscA12 GLY 21 HA2 0.07 0.12 0.23 -0.51 4.01 3.92 2yscA12 GLY 21 HA3 0.17 0.05 0.53 -0.51 4.01 4.25 2yscA12 THR 22 H 0.20 0.23 0.11 -0.55 8.28 8.27 2yscA12 THR 22 HA 0.01 0.29 1.10 -0.75 4.39 5.04 2yscA12 THR 22 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 2yscA12 THR 22 HG23 -0.11 0.02 -0.05 -0.04 1.22 1.04 2yscA12 TYR 23 H -0.41 0.22 0.21 -0.55 8.29 7.76 2yscA12 TYR 23 HA 0.04 0.35 1.01 -0.75 4.56 5.21 2yscA12 TYR 23 HB2 -0.22 0.13 0.08 -0.04 3.06 3.01 2yscA12 TYR 23 HB3 -0.35 -0.05 -0.08 -0.04 2.98 2.45 2yscA12 TYR 23 HD2 0.01 -0.00 -0.30 -0.04 7.15 6.82 2yscA12 TYR 23 HE2 0.01 -0.02 -0.13 -0.04 6.85 6.67 2yscA12 TYR 24 H 0.34 0.53 0.25 -0.55 8.29 8.86 2yscA12 TYR 24 HA 0.16 0.22 1.06 -0.75 4.56 5.24 2yscA12 TYR 24 HB2 -0.11 0.09 0.17 -0.04 3.06 3.17 2yscA12 TYR 24 HB3 -0.14 -0.07 -0.01 -0.04 2.98 2.72 2yscA12 TYR 24 HD2 -0.07 0.07 -0.17 -0.04 7.15 6.94 2yscA12 TYR 24 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 2yscA12 TRP 25 H 0.50 0.56 0.32 -0.55 7.97 8.80 2yscA12 TRP 25 HA 0.31 0.29 1.09 -0.75 4.62 5.55 2yscA12 TRP 25 HB2 0.24 -0.01 -0.03 -0.04 3.23 3.38 2yscA12 TRP 25 HB3 0.18 0.03 0.13 -0.04 3.23 3.53 2yscA12 TRP 25 HD1 -0.02 0.04 -0.20 -0.04 7.22 7.00 2yscA12 TRP 25 HE1 -0.07 0.09 -0.17 -0.04 10.20 10.00 2yscA12 TRP 25 HE3 0.04 -0.01 -0.06 -0.04 7.59 7.52 2yscA12 TRP 25 HZ2 -0.04 0.02 -0.05 -0.04 7.44 7.32 2yscA12 TRP 25 HZ3 -0.00 -0.02 -0.06 -0.04 7.13 7.00 2yscA12 TRP 25 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.07 2yscA12 HIS 26 H 0.04 0.78 0.25 -0.55 8.41 8.94 2yscA12 HIS 26 HA -1.26 0.12 0.69 -0.75 4.63 3.43 2yscA12 HIS 26 HB2 -3.01 0.11 0.01 -0.04 3.26 0.33 2yscA12 HIS 26 HB3 -0.87 -0.26 -0.05 -0.04 3.20 1.98 2yscA12 HIS 26 HD2 -1.24 -0.04 -0.58 -0.04 6.97 5.07 2yscA12 HIS 26 HE1 -0.10 0.09 -0.05 -0.04 7.75 7.64 2yscA12 VAL 27 H -0.73 0.66 0.13 -0.55 8.24 7.75 2yscA12 VAL 27 HA -0.30 0.06 0.44 -0.75 4.13 3.58 2yscA12 VAL 27 HB -0.44 0.03 0.32 -0.04 2.12 1.99 2yscA12 VAL 27 HG13 -0.17 -0.02 -0.11 -0.04 0.97 0.64 2yscA12 VAL 27 HG23 -0.67 -0.00 0.04 -0.04 0.95 0.28 2yscA12 PRO 28 HA -0.24 0.13 0.46 -0.51 4.44 4.28 2yscA12 PRO 28 HB2 -0.37 0.06 -0.02 -0.04 2.28 1.90 2yscA12 PRO 28 HB3 -0.27 0.06 0.12 -0.04 2.02 1.88 2yscA12 PRO 28 HG2 -1.81 -0.10 0.04 -0.04 2.03 0.12 2yscA12 PRO 28 HG3 -0.46 0.25 0.11 -0.04 2.03 1.89 2yscA12 PRO 28 HD2 -0.94 -0.09 0.08 -0.04 3.68 2.69 2yscA12 PRO 28 HD3 -0.44 0.18 0.27 -0.04 3.65 3.63 2yscA12 SER 29 H -1.24 0.09 -0.16 -0.55 8.46 6.60 2yscA12 SER 29 HA -0.17 0.16 0.43 -0.75 4.49 4.16 2yscA12 SER 29 HB2 -0.11 0.02 0.04 -0.04 3.95 3.86 2yscA12 SER 29 HB3 -0.10 -0.07 -0.02 -0.04 3.93 3.69 2yscA12 GLY 30 H -0.26 0.03 -1.17 -0.55 8.43 6.49 2yscA12 GLY 30 HA2 0.17 0.22 0.31 -0.51 4.01 4.19 2yscA12 GLY 30 HA3 0.03 -0.02 0.26 -0.51 4.01 3.76 2yscA12 SER 31 H -0.05 -0.09 -0.60 -0.55 8.46 7.17 2yscA12 SER 31 HA 0.09 0.19 0.96 -0.75 4.49 4.98 2yscA12 SER 31 HB2 0.08 0.21 -0.01 -0.04 3.95 4.19 2yscA12 SER 31 HB3 0.18 -0.12 -0.03 -0.04 3.93 3.92 2yscA12 THR 32 H 0.10 0.21 0.13 -0.55 8.28 8.17 2yscA12 THR 32 HA 0.35 0.38 1.09 -0.75 4.39 5.46 2yscA12 THR 32 HB -0.11 0.01 -0.04 -0.04 4.32 4.14 2yscA12 THR 32 HG23 0.11 -0.01 -0.34 -0.04 1.22 0.94 2yscA12 GLN 33 H 0.26 0.45 0.25 -0.55 8.47 8.88 2yscA12 GLN 33 HA -0.03 0.18 0.97 -0.75 4.36 4.73 2yscA12 GLN 33 HB2 0.07 0.13 -0.01 -0.04 2.15 2.30 2yscA12 GLN 33 HB3 0.09 -0.14 0.08 -0.04 2.02 2.01 2yscA12 GLN 33 HG2 0.11 0.07 -0.17 -0.04 2.40 2.37 2yscA12 GLN 33 HG3 0.22 -0.01 -0.19 -0.04 2.39 2.36 2yscA12 GLN 33 HE21 -0.03 0.05 -0.17 -0.04 6.97 6.79 2yscA12 GLN 33 HE22 0.01 0.00 -0.09 -0.04 7.69 7.57 2yscA12 TRP 34 H 0.21 0.09 0.18 -0.55 7.97 7.90 2yscA12 TRP 34 HA 0.16 0.11 0.65 -0.75 4.62 4.79 2yscA12 TRP 34 HB2 0.06 -0.05 0.15 -0.04 3.23 3.34 2yscA12 TRP 34 HB3 0.07 0.04 0.02 -0.04 3.23 3.32 2yscA12 TRP 34 HD1 0.04 -0.01 0.04 -0.04 7.22 7.25 2yscA12 TRP 34 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 2yscA12 TRP 34 HE3 0.11 0.09 -0.01 -0.04 7.59 7.74 2yscA12 TRP 34 HZ2 -0.01 -0.00 -0.06 -0.04 7.44 7.33 2yscA12 TRP 34 HZ3 0.12 -0.07 -0.23 -0.04 7.13 6.91 2yscA12 TRP 34 HH2 0.03 -0.05 -0.12 -0.04 7.19 7.01 2yscA12 GLN 35 H 0.22 -0.08 0.01 -0.55 8.47 8.08 2yscA12 GLN 35 HA 0.15 0.19 0.59 -0.75 4.36 4.53 2yscA12 GLN 35 HB2 0.03 -0.00 -0.02 -0.04 2.15 2.12 2yscA12 GLN 35 HB3 0.00 -0.04 0.13 -0.04 2.02 2.08 2yscA12 GLN 35 HG2 0.10 0.06 -0.03 -0.04 2.40 2.49 2yscA12 GLN 35 HG3 0.13 -0.08 0.03 -0.04 2.39 2.43 2yscA12 GLN 35 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 2yscA12 GLN 35 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 2yscA12 ARG 36 H -0.10 0.10 0.09 -0.55 8.46 7.99 2yscA12 ARG 36 HA -0.96 0.16 0.57 -0.75 4.34 3.35 2yscA12 ARG 36 HB2 -0.25 -0.02 0.09 -0.04 1.90 1.67 2yscA12 ARG 36 HB3 -0.28 -0.02 0.10 -0.04 1.80 1.55 2yscA12 ARG 36 HG2 -0.55 0.14 -0.11 -0.04 1.67 1.10 2yscA12 ARG 36 HG3 -1.01 -0.00 0.01 -0.04 1.67 0.63 2yscA12 ARG 36 HD2 -0.24 -0.05 -0.04 -0.04 3.22 2.84 2yscA12 ARG 36 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.98 2yscA12 PRO 37 HA -0.42 0.02 0.36 -0.51 4.44 3.89 2yscA12 PRO 37 HB2 -1.72 0.09 -0.04 -0.04 2.28 0.57 2yscA12 PRO 37 HB3 -1.17 0.01 0.04 -0.04 2.02 0.86 2yscA12 PRO 37 HG2 -2.15 -0.02 -0.01 -0.04 2.03 -0.19 2yscA12 PRO 37 HG3 -2.52 0.02 -0.03 -0.04 2.03 -0.54 2yscA12 PRO 37 HD2 -1.55 0.03 0.19 -0.04 3.68 2.31 2yscA12 PRO 37 HD3 -0.77 0.36 0.24 -0.04 3.65 3.44 2yscA12 THR 38 H -0.22 0.11 0.14 -0.55 8.28 7.76 2yscA12 THR 38 HA -0.42 0.27 0.82 -0.75 4.39 4.30 2yscA12 THR 38 HB 0.09 -0.11 0.12 -0.04 4.32 4.37 2yscA12 THR 38 HG23 -0.09 0.06 -0.16 -0.04 1.22 0.99 2yscA12 TRP 39 H 0.15 0.19 0.05 -0.55 7.97 7.81 2yscA12 TRP 39 HA 0.11 0.12 0.30 -0.75 4.62 4.39 2yscA12 TRP 39 HB2 0.02 0.01 0.09 -0.04 3.23 3.31 2yscA12 TRP 39 HB3 0.05 0.02 0.08 -0.04 3.23 3.34 2yscA12 TRP 39 HD1 -0.02 -0.06 0.08 -0.04 7.22 7.18 2yscA12 TRP 39 HE1 -0.03 -0.01 0.04 -0.04 10.20 10.15 2yscA12 TRP 39 HE3 0.06 -0.03 0.02 -0.04 7.59 7.60 2yscA12 TRP 39 HZ2 -0.01 -0.08 -0.09 -0.04 7.44 7.21 2yscA12 TRP 39 HZ3 0.04 -0.04 -0.00 -0.04 7.13 7.08 2yscA12 TRP 39 HH2 0.02 -0.05 -0.13 -0.04 7.19 6.98