============================================================================= 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 8.287 1.905 0.169 -99.200 -91.000 TRP6 13 1.020 7.795 4.208 0.305 -99.200 -91.000 HIS 17 0.900 -5.184 1.056 5.560 -99.200 -91.000 TYR 23 0.840 0.112 8.481 6.106 -99.200 -91.000 TYR 24 0.840 1.063 2.840 -0.236 -99.200 -91.000 TRP 25 1.040 7.483 5.870 7.399 -99.200 -91.000 TRP6 25 1.020 7.126 4.455 9.254 -99.200 -91.000 HIS 26 0.900 11.363 3.074 1.374 -99.200 -91.000 TRP 34 1.040 -0.799 12.944 -0.224 -99.200 -91.000 TRP6 34 1.020 -2.536 12.636 1.343 -99.200 -91.000 TRP 39 1.040 10.972 -2.489 -5.708 -99.200 -91.000 TRP6 39 1.020 12.380 -4.185 -4.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA1 GLY 1 HA2 -0.02 -0.17 0.16 -0.51 4.01 3.47 2yscA1 GLY 1 HA3 -0.02 0.29 0.19 -0.51 4.01 3.96 2yscA1 SER 2 H -0.01 0.10 0.04 -0.55 8.46 8.04 2yscA1 SER 2 HA -0.01 0.10 0.32 -0.75 4.49 4.14 2yscA1 SER 2 HB2 -0.01 0.02 0.12 -0.04 3.95 4.05 2yscA1 SER 2 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.88 2yscA1 SER 3 H -0.01 0.03 -0.08 -0.55 8.46 7.86 2yscA1 SER 3 HA -0.01 0.05 0.37 -0.75 4.49 4.15 2yscA1 SER 3 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 2yscA1 SER 3 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.95 2yscA1 GLY 4 H -0.01 0.03 -0.33 -0.55 8.43 7.57 2yscA1 GLY 4 HA2 -0.02 0.10 0.93 -0.51 4.01 4.52 2yscA1 GLY 4 HA3 -0.02 -0.03 0.22 -0.51 4.01 3.68 2yscA1 SER 5 H -0.02 0.07 0.08 -0.55 8.46 8.05 2yscA1 SER 5 HA -0.01 0.26 0.45 -0.75 4.49 4.43 2yscA1 SER 5 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2yscA1 SER 5 HB3 -0.01 -0.13 0.13 -0.04 3.93 3.88 2yscA1 SER 6 H -0.02 -0.04 -0.02 -0.55 8.46 7.83 2yscA1 SER 6 HA -0.02 -0.06 0.32 -0.75 4.49 3.98 2yscA1 SER 6 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.89 2yscA1 SER 6 HB3 -0.05 0.00 -0.05 -0.04 3.93 3.79 2yscA1 GLY 7 H -0.02 0.02 0.10 -0.55 8.43 7.99 2yscA1 GLY 7 HA2 -0.05 -0.13 0.40 -0.51 4.01 3.71 2yscA1 GLY 7 HA3 -0.02 0.23 0.58 -0.51 4.01 4.30 2yscA1 GLY 8 H 0.09 0.07 0.12 -0.55 8.43 8.16 2yscA1 GLY 8 HA2 0.06 0.26 0.88 -0.51 4.01 4.70 2yscA1 GLY 8 HA3 0.17 -0.02 0.33 -0.51 4.01 3.98 2yscA1 LEU 9 H 0.12 0.14 0.14 -0.55 8.37 8.22 2yscA1 LEU 9 HA -0.12 0.23 0.85 -0.75 4.35 4.55 2yscA1 LEU 9 HB2 -0.04 -0.03 0.02 -0.04 1.64 1.55 2yscA1 LEU 9 HB3 -0.45 0.01 -0.01 -0.04 1.64 1.15 2yscA1 LEU 9 HG -0.11 -0.08 -0.12 -0.04 1.64 1.30 2yscA1 LEU 9 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 2yscA1 LEU 9 HD23 -0.51 0.01 -0.20 -0.04 0.89 0.14 2yscA1 PRO 10 HA -1.26 0.09 0.39 -0.51 4.44 3.15 2yscA1 PRO 10 HB2 -0.44 0.10 -0.05 -0.04 2.28 1.84 2yscA1 PRO 10 HB3 -1.52 0.01 0.05 -0.04 2.02 0.52 2yscA1 PRO 10 HG2 -0.00 -0.05 -0.11 -0.04 2.03 1.82 2yscA1 PRO 10 HG3 -0.14 0.14 -0.09 -0.04 2.03 1.89 2yscA1 PRO 10 HD2 -0.18 0.08 0.02 -0.04 3.68 3.55 2yscA1 PRO 10 HD3 -0.54 0.12 -0.09 -0.04 3.65 3.09 2yscA1 PRO 11 HA -0.07 0.06 0.50 -0.51 4.44 4.42 2yscA1 PRO 11 HB2 -0.09 0.04 0.09 -0.04 2.28 2.29 2yscA1 PRO 11 HB3 -0.06 0.04 0.14 -0.04 2.02 2.09 2yscA1 PRO 11 HG2 -0.15 0.03 0.18 -0.04 2.03 2.06 2yscA1 PRO 11 HG3 -0.08 0.04 0.12 -0.04 2.03 2.07 2yscA1 PRO 11 HD2 -0.56 0.09 0.20 -0.04 3.68 3.37 2yscA1 PRO 11 HD3 -0.37 0.14 0.20 -0.04 3.65 3.58 2yscA1 GLY 12 H -0.06 0.22 0.30 -0.55 8.43 8.34 2yscA1 GLY 12 HA2 -0.23 0.03 0.39 -0.51 4.01 3.70 2yscA1 GLY 12 HA3 -0.26 0.12 0.79 -0.51 4.01 4.14 2yscA1 TRP 13 H 0.04 0.26 0.15 -0.55 7.97 7.87 2yscA1 TRP 13 HA -0.19 0.18 0.62 -0.75 4.62 4.48 2yscA1 TRP 13 HB2 -0.16 0.07 0.05 -0.04 3.23 3.15 2yscA1 TRP 13 HB3 -0.06 -0.04 -0.01 -0.04 3.23 3.08 2yscA1 TRP 13 HD1 -0.48 0.19 -0.07 -0.04 7.22 6.83 2yscA1 TRP 13 HE1 -0.75 0.08 -0.12 -0.04 10.20 9.36 2yscA1 TRP 13 HE3 0.01 -0.03 -0.49 -0.04 7.59 7.04 2yscA1 TRP 13 HZ2 -0.21 0.05 -0.03 -0.04 7.44 7.20 2yscA1 TRP 13 HZ3 0.12 0.19 -0.36 -0.04 7.13 7.03 2yscA1 TRP 13 HH2 0.02 -0.02 -0.13 -0.04 7.19 7.02 2yscA1 ARG 14 H 0.27 0.20 0.23 -0.55 8.46 8.61 2yscA1 ARG 14 HA -0.01 0.06 0.69 -0.75 4.34 4.32 2yscA1 ARG 14 HB2 -0.30 0.09 0.04 -0.04 1.90 1.69 2yscA1 ARG 14 HB3 0.08 -0.02 -0.06 -0.04 1.80 1.76 2yscA1 ARG 14 HG2 -0.07 -0.04 0.07 -0.04 1.67 1.59 2yscA1 ARG 14 HG3 -0.26 0.24 -0.23 -0.04 1.67 1.37 2yscA1 ARG 14 HD2 -0.27 -0.01 -0.05 -0.04 3.22 2.84 2yscA1 ARG 14 HD3 -0.82 -0.00 -0.07 -0.04 3.22 2.29 2yscA1 LYS 15 H -0.09 0.16 0.11 -0.55 8.42 8.05 2yscA1 LYS 15 HA -0.56 0.16 0.78 -0.75 4.32 3.95 2yscA1 LYS 15 HB2 -0.44 -0.01 0.04 -0.04 1.87 1.42 2yscA1 LYS 15 HB3 -0.20 -0.03 0.17 -0.04 1.79 1.69 2yscA1 LYS 15 HG2 -0.66 -0.02 -0.29 -0.04 1.46 0.45 2yscA1 LYS 15 HG3 -0.72 0.08 -0.09 -0.04 1.46 0.69 2yscA1 LYS 15 HD2 -0.13 -0.02 -0.04 -0.04 1.69 1.46 2yscA1 LYS 15 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.55 2yscA1 LYS 15 HE2 0.14 -0.02 -0.05 -0.04 2.99 3.01 2yscA1 LYS 15 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.87 2yscA1 ILE 16 H -0.54 0.49 0.37 -0.55 8.25 8.02 2yscA1 ILE 16 HA -0.28 0.14 0.85 -0.75 4.18 4.14 2yscA1 ILE 16 HB -0.95 -0.04 0.01 -0.04 1.89 0.87 2yscA1 ILE 16 HG12 -0.27 0.18 0.10 -0.04 1.49 1.45 2yscA1 ILE 16 HG13 -0.14 -0.02 -0.04 -0.04 1.21 0.97 2yscA1 ILE 16 HG23 -0.12 -0.02 -0.00 -0.04 0.93 0.75 2yscA1 ILE 16 HD13 0.14 0.01 -0.26 -0.04 0.88 0.73 2yscA1 HIS 17 H -0.12 0.17 0.13 -0.55 8.41 8.05 2yscA1 HIS 17 HA -0.09 0.25 1.05 -0.75 4.63 5.08 2yscA1 HIS 17 HB2 -0.05 -0.04 0.15 -0.04 3.26 3.28 2yscA1 HIS 17 HB3 -0.03 0.03 0.00 -0.04 3.20 3.16 2yscA1 HIS 17 HD2 -0.04 0.03 -0.02 -0.04 6.97 6.90 2yscA1 HIS 17 HE1 -0.06 -0.02 -0.08 -0.04 7.75 7.55 2yscA1 ASP 18 H 0.07 0.66 0.29 -0.55 8.40 8.87 2yscA1 ASP 18 HA 0.07 0.20 0.98 -0.75 4.63 5.13 2yscA1 ASP 18 HB2 0.13 0.04 -0.07 -0.04 2.71 2.77 2yscA1 ASP 18 HB3 0.15 -0.13 0.01 -0.04 2.70 2.70 2yscA1 ALA 19 H 0.06 0.16 0.16 -0.55 8.40 8.23 2yscA1 ALA 19 HA 0.06 0.10 0.34 -0.75 4.34 4.08 2yscA1 ALA 19 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2yscA1 ALA 20 H 0.11 -0.05 -0.38 -0.55 8.40 7.53 2yscA1 ALA 20 HA 0.11 0.08 0.43 -0.75 4.34 4.20 2yscA1 ALA 20 HB3 0.17 -0.01 -0.01 -0.04 1.41 1.52 2yscA1 GLY 21 H 0.18 0.08 -0.17 -0.55 8.43 7.98 2yscA1 GLY 21 HA2 0.17 0.10 0.27 -0.51 4.01 4.03 2yscA1 GLY 21 HA3 0.32 0.03 0.47 -0.51 4.01 4.32 2yscA1 THR 22 H 0.32 0.23 0.16 -0.55 8.28 8.45 2yscA1 THR 22 HA -0.06 0.18 1.02 -0.75 4.39 4.78 2yscA1 THR 22 HB 0.13 -0.02 0.11 -0.04 4.32 4.50 2yscA1 THR 22 HG23 -0.28 0.05 -0.01 -0.04 1.22 0.94 2yscA1 TYR 23 H -0.50 0.27 0.23 -0.55 8.29 7.75 2yscA1 TYR 23 HA 0.05 0.29 0.93 -0.75 4.56 5.08 2yscA1 TYR 23 HB2 -0.30 0.24 0.06 -0.04 3.06 3.03 2yscA1 TYR 23 HB3 -0.57 -0.05 -0.15 -0.04 2.98 2.17 2yscA1 TYR 23 HD2 -0.12 0.03 -0.35 -0.04 7.15 6.68 2yscA1 TYR 23 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.58 2yscA1 TYR 24 H 0.37 0.47 0.18 -0.55 8.29 8.76 2yscA1 TYR 24 HA 0.08 0.21 0.97 -0.75 4.56 5.06 2yscA1 TYR 24 HB2 -0.15 0.08 0.09 -0.04 3.06 3.05 2yscA1 TYR 24 HB3 -0.13 -0.08 -0.03 -0.04 2.98 2.70 2yscA1 TYR 24 HD2 -0.12 0.01 -0.22 -0.04 7.15 6.78 2yscA1 TYR 24 HE2 -0.07 0.02 -0.14 -0.04 6.85 6.61 2yscA1 TRP 25 H 0.47 0.46 0.34 -0.55 7.97 8.69 2yscA1 TRP 25 HA 0.33 0.32 1.12 -0.75 4.62 5.64 2yscA1 TRP 25 HB2 0.20 0.01 -0.06 -0.04 3.23 3.34 2yscA1 TRP 25 HB3 0.12 0.03 0.11 -0.04 3.23 3.44 2yscA1 TRP 25 HD1 -0.01 0.07 -0.22 -0.04 7.22 7.02 2yscA1 TRP 25 HE1 -0.07 0.08 -0.17 -0.04 10.20 9.99 2yscA1 TRP 25 HE3 0.01 -0.00 -0.05 -0.04 7.59 7.51 2yscA1 TRP 25 HZ2 -0.05 0.01 -0.05 -0.04 7.44 7.31 2yscA1 TRP 25 HZ3 -0.01 -0.02 -0.06 -0.04 7.13 7.00 2yscA1 TRP 25 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.06 2yscA1 HIS 26 H 0.04 0.85 0.24 -0.55 8.41 9.00 2yscA1 HIS 26 HA -1.25 0.12 0.69 -0.75 4.63 3.45 2yscA1 HIS 26 HB2 -2.90 0.09 0.00 -0.04 3.26 0.42 2yscA1 HIS 26 HB3 -0.85 -0.26 -0.06 -0.04 3.20 1.99 2yscA1 HIS 26 HD2 -1.21 -0.01 -0.61 -0.04 6.97 5.10 2yscA1 HIS 26 HE1 -0.28 0.09 -0.06 -0.04 7.75 7.46 2yscA1 VAL 27 H -0.74 0.65 0.15 -0.55 8.24 7.75 2yscA1 VAL 27 HA -0.33 0.07 0.44 -0.75 4.13 3.55 2yscA1 VAL 27 HB -0.47 0.05 0.32 -0.04 2.12 1.98 2yscA1 VAL 27 HG13 -0.19 -0.02 -0.11 -0.04 0.97 0.61 2yscA1 VAL 27 HG23 -0.69 -0.00 0.04 -0.04 0.95 0.26 2yscA1 PRO 28 HA -0.27 0.13 0.46 -0.51 4.44 4.25 2yscA1 PRO 28 HB2 -0.43 0.06 -0.02 -0.04 2.28 1.85 2yscA1 PRO 28 HB3 -0.33 0.06 0.12 -0.04 2.02 1.82 2yscA1 PRO 28 HG2 -1.88 -0.10 0.05 -0.04 2.03 0.05 2yscA1 PRO 28 HG3 -0.55 0.25 0.12 -0.04 2.03 1.81 2yscA1 PRO 28 HD2 -0.97 -0.07 0.08 -0.04 3.68 2.68 2yscA1 PRO 28 HD3 -0.48 0.18 0.27 -0.04 3.65 3.57 2yscA1 SER 29 H -1.27 0.09 -0.17 -0.55 8.46 6.57 2yscA1 SER 29 HA -0.19 0.16 0.44 -0.75 4.49 4.14 2yscA1 SER 29 HB2 -0.16 0.02 0.04 -0.04 3.95 3.82 2yscA1 SER 29 HB3 -0.11 -0.08 -0.01 -0.04 3.93 3.68 2yscA1 GLY 30 H -0.26 0.03 -1.18 -0.55 8.43 6.47 2yscA1 GLY 30 HA2 0.17 0.22 0.31 -0.51 4.01 4.19 2yscA1 GLY 30 HA3 0.03 -0.03 0.26 -0.51 4.01 3.75 2yscA1 SER 31 H -0.05 -0.11 -0.67 -0.55 8.46 7.08 2yscA1 SER 31 HA 0.11 0.19 0.92 -0.75 4.49 4.96 2yscA1 SER 31 HB2 0.09 0.20 0.00 -0.04 3.95 4.21 2yscA1 SER 31 HB3 0.21 -0.12 -0.03 -0.04 3.93 3.95 2yscA1 THR 32 H 0.14 0.20 0.13 -0.55 8.28 8.21 2yscA1 THR 32 HA 0.38 0.36 1.12 -0.75 4.39 5.50 2yscA1 THR 32 HB -0.03 0.03 -0.02 -0.04 4.32 4.26 2yscA1 THR 32 HG23 0.15 0.02 -0.27 -0.04 1.22 1.08 2yscA1 GLN 33 H 0.29 0.44 0.24 -0.55 8.47 8.90 2yscA1 GLN 33 HA 0.07 0.19 0.96 -0.75 4.36 4.83 2yscA1 GLN 33 HB2 0.07 0.15 0.03 -0.04 2.15 2.35 2yscA1 GLN 33 HB3 0.11 -0.17 0.14 -0.04 2.02 2.06 2yscA1 GLN 33 HG2 0.14 0.03 -0.06 -0.04 2.40 2.47 2yscA1 GLN 33 HG3 0.23 -0.08 -0.30 -0.04 2.39 2.20 2yscA1 GLN 33 HE21 0.14 -0.01 -0.03 -0.04 6.97 7.03 2yscA1 GLN 33 HE22 0.27 -0.01 -0.08 -0.04 7.69 7.83 2yscA1 TRP 34 H 0.29 0.08 0.20 -0.55 7.97 8.00 2yscA1 TRP 34 HA 0.18 0.17 0.80 -0.75 4.62 5.01 2yscA1 TRP 34 HB2 0.06 -0.05 0.16 -0.04 3.23 3.35 2yscA1 TRP 34 HB3 0.08 0.04 0.06 -0.04 3.23 3.37 2yscA1 TRP 34 HD1 0.04 -0.02 0.04 -0.04 7.22 7.24 2yscA1 TRP 34 HE1 0.01 0.00 -0.03 -0.04 10.20 10.15 2yscA1 TRP 34 HE3 0.11 0.11 0.07 -0.04 7.59 7.85 2yscA1 TRP 34 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2yscA1 TRP 34 HZ3 0.10 -0.06 -0.12 -0.04 7.13 7.01 2yscA1 TRP 34 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.05 2yscA1 GLN 35 H 0.19 -0.07 0.05 -0.55 8.47 8.09 2yscA1 GLN 35 HA 0.11 0.24 0.79 -0.75 4.36 4.74 2yscA1 GLN 35 HB2 -0.00 0.01 -0.01 -0.04 2.15 2.10 2yscA1 GLN 35 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.08 2yscA1 GLN 35 HG2 0.15 -0.13 -0.10 -0.04 2.40 2.28 2yscA1 GLN 35 HG3 0.05 0.02 0.00 -0.04 2.39 2.42 2yscA1 GLN 35 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.91 2yscA1 GLN 35 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 2yscA1 ARG 36 H -0.23 0.12 0.10 -0.55 8.46 7.90 2yscA1 ARG 36 HA -1.40 0.09 0.52 -0.75 4.34 2.79 2yscA1 ARG 36 HB2 -0.30 -0.04 0.15 -0.04 1.90 1.67 2yscA1 ARG 36 HB3 -0.45 0.15 -0.04 -0.04 1.80 1.43 2yscA1 ARG 36 HG2 -0.83 -0.01 -0.03 -0.04 1.67 0.77 2yscA1 ARG 36 HG3 -0.68 -0.04 -0.05 -0.04 1.67 0.86 2yscA1 ARG 36 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2yscA1 ARG 36 HD3 -0.11 -0.00 0.01 -0.04 3.22 3.08 2yscA1 PRO 37 HA -0.31 0.04 0.34 -0.51 4.44 4.01 2yscA1 PRO 37 HB2 -0.67 0.09 0.03 -0.04 2.28 1.68 2yscA1 PRO 37 HB3 -0.75 -0.00 0.05 -0.04 2.02 1.28 2yscA1 PRO 37 HG2 -2.50 0.01 -0.07 -0.04 2.03 -0.57 2yscA1 PRO 37 HG3 -4.34 -0.01 -0.05 -0.04 2.03 -2.41 2yscA1 PRO 37 HD2 -1.33 0.04 0.16 -0.04 3.68 2.50 2yscA1 PRO 37 HD3 -0.99 0.28 0.22 -0.04 3.65 3.12 2yscA1 THR 38 H -0.05 0.14 0.17 -0.55 8.28 7.99 2yscA1 THR 38 HA 0.05 0.33 0.87 -0.75 4.39 4.88 2yscA1 THR 38 HB 0.12 -0.08 0.10 -0.04 4.32 4.41 2yscA1 THR 38 HG23 -0.03 0.04 -0.25 -0.04 1.22 0.94 2yscA1 TRP 39 H 0.55 0.20 0.07 -0.55 7.97 8.25 2yscA1 TRP 39 HA 0.12 0.09 0.24 -0.75 4.62 4.31 2yscA1 TRP 39 HB2 0.02 0.02 0.09 -0.04 3.23 3.32 2yscA1 TRP 39 HB3 0.05 0.02 0.06 -0.04 3.23 3.32 2yscA1 TRP 39 HD1 -0.01 0.10 0.05 -0.04 7.22 7.31 2yscA1 TRP 39 HE1 -0.00 -0.06 -0.60 -0.04 10.20 9.49 2yscA1 TRP 39 HE3 0.04 0.01 0.01 -0.04 7.59 7.60 2yscA1 TRP 39 HZ2 0.03 0.04 -0.14 -0.04 7.44 7.32 2yscA1 TRP 39 HZ3 0.03 0.00 0.00 -0.04 7.13 7.13 2yscA1 TRP 39 HH2 0.03 0.00 -0.01 -0.04 7.19 7.17