============================================================================= 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 8.258 2.036 0.298 -99.200 -91.000 TRP6 13 1.020 7.747 4.338 0.378 -99.200 -91.000 HIS 17 0.900 -7.593 2.521 6.029 -99.200 -91.000 TYR 23 0.840 0.301 8.088 6.040 -99.200 -91.000 TYR 24 0.840 1.102 2.868 -0.394 -99.200 -91.000 TRP 25 1.040 7.341 5.849 7.509 -99.200 -91.000 TRP6 25 1.020 6.999 4.378 9.321 -99.200 -91.000 HIS 26 0.900 11.263 3.218 1.416 -99.200 -91.000 TRP 34 1.040 -0.955 12.982 -0.332 -99.200 -91.000 TRP6 34 1.020 -2.122 11.984 1.459 -99.200 -91.000 TRP 39 1.040 11.751 -2.664 -6.100 -99.200 -91.000 TRP6 39 1.020 12.806 -4.380 -4.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA16 GLY 1 HA2 0.01 -0.03 0.15 -0.51 4.01 3.63 2yscA16 GLY 1 HA3 0.01 -0.02 0.18 -0.51 4.01 3.67 2yscA16 SER 2 H 0.01 0.09 0.07 -0.55 8.46 8.08 2yscA16 SER 2 HA 0.01 0.03 0.40 -0.75 4.49 4.17 2yscA16 SER 2 HB2 0.00 0.00 -0.04 -0.04 3.95 3.88 2yscA16 SER 2 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2yscA16 SER 3 H 0.01 0.11 0.13 -0.55 8.46 8.16 2yscA16 SER 3 HA 0.02 0.14 0.76 -0.75 4.49 4.65 2yscA16 SER 3 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 2yscA16 SER 3 HB3 0.03 0.03 0.10 -0.04 3.93 4.05 2yscA16 GLY 4 H 0.00 0.21 0.05 -0.55 8.43 8.15 2yscA16 GLY 4 HA2 -0.00 0.05 0.38 -0.51 4.01 3.92 2yscA16 GLY 4 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.75 2yscA16 SER 5 H -0.01 0.05 0.11 -0.55 8.46 8.06 2yscA16 SER 5 HA -0.03 0.07 0.31 -0.75 4.49 4.09 2yscA16 SER 5 HB2 -0.03 -0.10 0.14 -0.04 3.95 3.91 2yscA16 SER 5 HB3 -0.04 0.02 0.05 -0.04 3.93 3.92 2yscA16 SER 6 H -0.03 -0.05 -0.16 -0.55 8.46 7.67 2yscA16 SER 6 HA -0.08 -0.01 0.38 -0.75 4.49 4.03 2yscA16 SER 6 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 2yscA16 SER 6 HB3 -0.04 0.04 -0.08 -0.04 3.93 3.81 2yscA16 GLY 7 H -0.12 0.16 0.24 -0.55 8.43 8.16 2yscA16 GLY 7 HA2 -0.05 0.07 0.56 -0.51 4.01 4.08 2yscA16 GLY 7 HA3 -0.08 0.13 0.24 -0.51 4.01 3.79 2yscA16 GLY 8 H -0.10 0.17 0.07 -0.55 8.43 8.02 2yscA16 GLY 8 HA2 -0.19 0.09 0.67 -0.51 4.01 4.06 2yscA16 GLY 8 HA3 -0.23 0.01 0.36 -0.51 4.01 3.64 2yscA16 LEU 9 H -0.29 0.24 0.13 -0.55 8.37 7.89 2yscA16 LEU 9 HA -0.43 0.09 0.21 -0.75 4.35 3.47 2yscA16 LEU 9 HB2 -0.19 -0.05 0.01 -0.04 1.64 1.37 2yscA16 LEU 9 HB3 -0.58 -0.02 0.02 -0.04 1.64 1.01 2yscA16 LEU 9 HG -0.31 0.00 0.14 -0.04 1.64 1.43 2yscA16 LEU 9 HD13 -0.26 -0.03 -0.02 -0.04 0.93 0.59 2yscA16 LEU 9 HD23 -0.76 -0.02 0.02 -0.04 0.89 0.09 2yscA16 PRO 10 HA -0.70 0.14 0.44 -0.51 4.44 3.81 2yscA16 PRO 10 HB2 0.37 0.07 -0.05 -0.04 2.28 2.63 2yscA16 PRO 10 HB3 0.56 -0.02 0.07 -0.04 2.02 2.60 2yscA16 PRO 10 HG2 0.48 -0.05 -0.14 -0.04 2.03 2.28 2yscA16 PRO 10 HG3 0.51 0.05 -0.16 -0.04 2.03 2.40 2yscA16 PRO 10 HD2 -0.18 0.06 -0.01 -0.04 3.68 3.51 2yscA16 PRO 10 HD3 -0.06 0.09 -0.13 -0.04 3.65 3.51 2yscA16 PRO 11 HA 0.00 0.06 0.48 -0.51 4.44 4.48 2yscA16 PRO 11 HB2 0.03 0.03 0.11 -0.04 2.28 2.41 2yscA16 PRO 11 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2yscA16 PRO 11 HG2 0.15 0.01 0.18 -0.04 2.03 2.34 2yscA16 PRO 11 HG3 0.15 0.05 0.12 -0.04 2.03 2.31 2yscA16 PRO 11 HD2 0.29 0.06 0.21 -0.04 3.68 4.19 2yscA16 PRO 11 HD3 -0.14 0.17 0.21 -0.04 3.65 3.85 2yscA16 GLY 12 H 0.02 0.22 0.32 -0.55 8.43 8.45 2yscA16 GLY 12 HA2 -0.15 0.03 0.38 -0.51 4.01 3.76 2yscA16 GLY 12 HA3 -0.14 0.10 0.72 -0.51 4.01 4.18 2yscA16 TRP 13 H 0.16 0.26 0.17 -0.55 7.97 8.01 2yscA16 TRP 13 HA -0.14 0.19 0.68 -0.75 4.62 4.60 2yscA16 TRP 13 HB2 -0.12 0.08 0.04 -0.04 3.23 3.20 2yscA16 TRP 13 HB3 -0.02 -0.04 -0.01 -0.04 3.23 3.12 2yscA16 TRP 13 HD1 -0.32 0.24 -0.08 -0.04 7.22 7.01 2yscA16 TRP 13 HE1 -0.65 0.02 -0.17 -0.04 10.20 9.37 2yscA16 TRP 13 HE3 0.07 -0.06 -0.61 -0.04 7.59 6.95 2yscA16 TRP 13 HZ2 -0.17 0.02 -0.06 -0.04 7.44 7.19 2yscA16 TRP 13 HZ3 0.15 0.31 -0.14 -0.04 7.13 7.41 2yscA16 TRP 13 HH2 0.04 -0.01 -0.08 -0.04 7.19 7.10 2yscA16 ARG 14 H 0.31 0.24 0.23 -0.55 8.46 8.69 2yscA16 ARG 14 HA 0.05 0.07 0.70 -0.75 4.34 4.40 2yscA16 ARG 14 HB2 -0.26 0.07 0.02 -0.04 1.90 1.69 2yscA16 ARG 14 HB3 0.18 -0.02 -0.08 -0.04 1.80 1.83 2yscA16 ARG 14 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 2yscA16 ARG 14 HG3 -0.20 0.26 -0.21 -0.04 1.67 1.47 2yscA16 ARG 14 HD2 -0.21 -0.01 -0.06 -0.04 3.22 2.90 2yscA16 ARG 14 HD3 -0.92 -0.01 -0.09 -0.04 3.22 2.16 2yscA16 LYS 15 H 0.03 0.16 0.12 -0.55 8.42 8.18 2yscA16 LYS 15 HA -0.28 0.24 0.86 -0.75 4.32 4.39 2yscA16 LYS 15 HB2 -0.17 -0.01 0.07 -0.04 1.87 1.72 2yscA16 LYS 15 HB3 -0.05 -0.04 0.19 -0.04 1.79 1.85 2yscA16 LYS 15 HG2 -0.09 -0.05 -0.18 -0.04 1.46 1.11 2yscA16 LYS 15 HG3 -0.32 0.14 -0.08 -0.04 1.46 1.16 2yscA16 LYS 15 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 2yscA16 LYS 15 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.51 2yscA16 LYS 15 HE2 -0.62 0.08 -0.09 -0.04 2.99 2.31 2yscA16 LYS 15 HE3 -0.22 -0.03 -0.05 -0.04 2.99 2.65 2yscA16 ILE 16 H -0.38 0.42 0.35 -0.55 8.25 8.09 2yscA16 ILE 16 HA -0.08 0.16 0.84 -0.75 4.18 4.35 2yscA16 ILE 16 HB -0.88 -0.06 -0.00 -0.04 1.89 0.90 2yscA16 ILE 16 HG12 -0.17 0.13 0.02 -0.04 1.49 1.43 2yscA16 ILE 16 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.13 2yscA16 ILE 16 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2yscA16 ILE 16 HD13 0.25 -0.01 -0.30 -0.04 0.88 0.78 2yscA16 HIS 17 H 0.01 0.18 0.13 -0.55 8.41 8.18 2yscA16 HIS 17 HA -0.07 0.25 1.04 -0.75 4.63 5.10 2yscA16 HIS 17 HB2 -0.05 -0.00 -0.08 -0.04 3.26 3.08 2yscA16 HIS 17 HB3 -0.02 -0.03 0.15 -0.04 3.20 3.25 2yscA16 HIS 17 HD2 0.00 0.04 -0.22 -0.04 6.97 6.75 2yscA16 HIS 17 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 2yscA16 ASP 18 H -0.03 0.67 0.27 -0.55 8.40 8.77 2yscA16 ASP 18 HA 0.10 0.23 0.95 -0.75 4.63 5.15 2yscA16 ASP 18 HB2 0.15 -0.09 0.05 -0.04 2.71 2.78 2yscA16 ASP 18 HB3 0.10 -0.06 0.18 -0.04 2.70 2.88 2yscA16 ALA 19 H 0.08 0.14 0.16 -0.55 8.40 8.24 2yscA16 ALA 19 HA 0.07 0.14 0.41 -0.75 4.34 4.21 2yscA16 ALA 19 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 2yscA16 ALA 20 H 0.10 -0.03 -0.17 -0.55 8.40 7.75 2yscA16 ALA 20 HA 0.05 0.10 0.44 -0.75 4.34 4.19 2yscA16 ALA 20 HB3 0.16 -0.01 0.01 -0.04 1.41 1.53 2yscA16 GLY 21 H 0.11 0.02 -0.25 -0.55 8.43 7.76 2yscA16 GLY 21 HA2 -0.04 0.11 0.22 -0.51 4.01 3.79 2yscA16 GLY 21 HA3 0.04 0.08 0.51 -0.51 4.01 4.14 2yscA16 THR 22 H 0.05 0.23 0.14 -0.55 8.28 8.16 2yscA16 THR 22 HA -0.19 0.24 1.09 -0.75 4.39 4.76 2yscA16 THR 22 HB -0.11 -0.04 0.14 -0.04 4.32 4.27 2yscA16 THR 22 HG23 -0.28 0.01 -0.01 -0.04 1.22 0.90 2yscA16 TYR 23 H -0.46 0.20 0.21 -0.55 8.29 7.69 2yscA16 TYR 23 HA 0.16 0.31 0.96 -0.75 4.56 5.23 2yscA16 TYR 23 HB2 -0.17 0.16 0.11 -0.04 3.06 3.12 2yscA16 TYR 23 HB3 -0.18 -0.03 -0.11 -0.04 2.98 2.61 2yscA16 TYR 23 HD2 0.07 0.01 -0.34 -0.04 7.15 6.85 2yscA16 TYR 23 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 2yscA16 TYR 24 H 0.39 0.48 0.21 -0.55 8.29 8.83 2yscA16 TYR 24 HA 0.20 0.21 1.05 -0.75 4.56 5.27 2yscA16 TYR 24 HB2 -0.10 0.10 0.15 -0.04 3.06 3.17 2yscA16 TYR 24 HB3 -0.18 -0.06 -0.01 -0.04 2.98 2.69 2yscA16 TYR 24 HD2 -0.06 0.03 -0.21 -0.04 7.15 6.87 2yscA16 TYR 24 HE2 -0.06 -0.00 -0.12 -0.04 6.85 6.62 2yscA16 TRP 25 H 0.56 0.53 0.29 -0.55 7.97 8.81 2yscA16 TRP 25 HA 0.35 0.22 1.00 -0.75 4.62 5.44 2yscA16 TRP 25 HB2 0.27 -0.01 -0.06 -0.04 3.23 3.39 2yscA16 TRP 25 HB3 0.23 0.04 0.11 -0.04 3.23 3.58 2yscA16 TRP 25 HD1 0.00 -0.01 -0.26 -0.04 7.22 6.91 2yscA16 TRP 25 HE1 -0.05 0.09 -0.18 -0.04 10.20 10.01 2yscA16 TRP 25 HE3 0.08 -0.00 -0.06 -0.04 7.59 7.57 2yscA16 TRP 25 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.34 2yscA16 TRP 25 HZ3 0.03 -0.02 -0.07 -0.04 7.13 7.04 2yscA16 TRP 25 HH2 0.01 -0.01 -0.05 -0.04 7.19 7.09 2yscA16 HIS 26 H 0.03 0.58 0.14 -0.55 8.41 8.62 2yscA16 HIS 26 HA -1.24 0.13 0.70 -0.75 4.63 3.46 2yscA16 HIS 26 HB2 -2.94 0.15 0.03 -0.04 3.26 0.46 2yscA16 HIS 26 HB3 -0.83 -0.26 -0.05 -0.04 3.20 2.01 2yscA16 HIS 26 HD2 -1.16 0.01 -0.64 -0.04 6.97 5.13 2yscA16 HIS 26 HE1 -0.02 0.06 -0.08 -0.04 7.75 7.66 2yscA16 VAL 27 H -0.69 0.72 0.18 -0.55 8.24 7.90 2yscA16 VAL 27 HA -0.30 0.06 0.44 -0.75 4.13 3.57 2yscA16 VAL 27 HB -0.41 0.08 0.32 -0.04 2.12 2.07 2yscA16 VAL 27 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 2yscA16 VAL 27 HG23 -0.66 -0.01 0.02 -0.04 0.95 0.27 2yscA16 PRO 28 HA -0.22 0.13 0.46 -0.51 4.44 4.29 2yscA16 PRO 28 HB2 -0.35 0.05 -0.03 -0.04 2.28 1.92 2yscA16 PRO 28 HB3 -0.25 0.06 0.11 -0.04 2.02 1.90 2yscA16 PRO 28 HG2 -1.76 -0.10 0.04 -0.04 2.03 0.16 2yscA16 PRO 28 HG3 -0.42 0.23 0.10 -0.04 2.03 1.90 2yscA16 PRO 28 HD2 -0.90 -0.07 0.08 -0.04 3.68 2.76 2yscA16 PRO 28 HD3 -0.41 0.19 0.26 -0.04 3.65 3.65 2yscA16 SER 29 H -1.20 0.09 -0.17 -0.55 8.46 6.64 2yscA16 SER 29 HA -0.15 0.15 0.43 -0.75 4.49 4.16 2yscA16 SER 29 HB2 -0.07 0.00 0.03 -0.04 3.95 3.88 2yscA16 SER 29 HB3 -0.06 -0.05 -0.02 -0.04 3.93 3.76 2yscA16 GLY 30 H -0.24 0.03 -1.16 -0.55 8.43 6.50 2yscA16 GLY 30 HA2 0.17 0.22 0.29 -0.51 4.01 4.18 2yscA16 GLY 30 HA3 0.04 -0.02 0.25 -0.51 4.01 3.77 2yscA16 SER 31 H -0.04 -0.09 -0.73 -0.55 8.46 7.06 2yscA16 SER 31 HA 0.09 0.17 0.98 -0.75 4.49 4.98 2yscA16 SER 31 HB2 0.15 -0.12 0.01 -0.04 3.95 3.95 2yscA16 SER 31 HB3 0.17 -0.04 -0.05 -0.04 3.93 3.97 2yscA16 THR 32 H 0.09 0.21 0.15 -0.55 8.28 8.19 2yscA16 THR 32 HA 0.38 0.36 1.17 -0.75 4.39 5.54 2yscA16 THR 32 HB -0.09 0.03 -0.03 -0.04 4.32 4.19 2yscA16 THR 32 HG23 0.12 -0.02 -0.24 -0.04 1.22 1.04 2yscA16 GLN 33 H 0.29 0.46 0.29 -0.55 8.47 8.96 2yscA16 GLN 33 HA -0.03 0.19 0.96 -0.75 4.36 4.72 2yscA16 GLN 33 HB2 0.08 0.16 0.04 -0.04 2.15 2.39 2yscA16 GLN 33 HB3 0.09 -0.18 0.13 -0.04 2.02 2.01 2yscA16 GLN 33 HG2 0.11 0.02 -0.07 -0.04 2.40 2.41 2yscA16 GLN 33 HG3 0.22 -0.06 -0.38 -0.04 2.39 2.13 2yscA16 GLN 33 HE21 0.21 -0.01 -0.04 -0.04 6.97 7.09 2yscA16 GLN 33 HE22 0.31 -0.00 -0.11 -0.04 7.69 7.84 2yscA16 TRP 34 H 0.19 0.10 0.19 -0.55 7.97 7.90 2yscA16 TRP 34 HA 0.14 0.15 0.75 -0.75 4.62 4.91 2yscA16 TRP 34 HB2 0.05 -0.04 0.14 -0.04 3.23 3.34 2yscA16 TRP 34 HB3 0.05 0.03 0.03 -0.04 3.23 3.30 2yscA16 TRP 34 HD1 0.03 -0.01 0.01 -0.04 7.22 7.22 2yscA16 TRP 34 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.14 2yscA16 TRP 34 HE3 0.12 0.10 0.11 -0.04 7.59 7.88 2yscA16 TRP 34 HZ2 -0.01 -0.01 -0.07 -0.04 7.44 7.32 2yscA16 TRP 34 HZ3 0.15 -0.05 -0.29 -0.04 7.13 6.89 2yscA16 TRP 34 HH2 0.04 -0.06 -0.16 -0.04 7.19 6.97 2yscA16 GLN 35 H 0.19 -0.07 0.02 -0.55 8.47 8.06 2yscA16 GLN 35 HA 0.14 0.23 0.79 -0.75 4.36 4.77 2yscA16 GLN 35 HB2 0.02 0.02 -0.03 -0.04 2.15 2.12 2yscA16 GLN 35 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.07 2yscA16 GLN 35 HG2 0.05 0.03 -0.00 -0.04 2.40 2.44 2yscA16 GLN 35 HG3 0.09 0.07 -0.08 -0.04 2.39 2.43 2yscA16 GLN 35 HE21 0.11 0.07 -0.06 -0.04 6.97 7.04 2yscA16 GLN 35 HE22 0.23 -0.01 -0.00 -0.04 7.69 7.87 2yscA16 ARG 36 H -0.14 0.09 0.08 -0.55 8.46 7.94 2yscA16 ARG 36 HA -1.12 0.13 0.57 -0.75 4.34 3.17 2yscA16 ARG 36 HB2 -0.26 -0.07 0.14 -0.04 1.90 1.67 2yscA16 ARG 36 HB3 -0.46 0.14 0.01 -0.04 1.80 1.44 2yscA16 ARG 36 HG2 -0.30 -0.01 0.03 -0.04 1.67 1.36 2yscA16 ARG 36 HG3 -1.25 0.03 0.00 -0.04 1.67 0.41 2yscA16 ARG 36 HD2 0.03 0.01 -0.11 -0.04 3.22 3.11 2yscA16 ARG 36 HD3 -0.08 -0.04 0.03 -0.04 3.22 3.08 2yscA16 PRO 37 HA -0.30 0.03 0.37 -0.51 4.44 4.02 2yscA16 PRO 37 HB2 -0.78 0.06 -0.08 -0.04 2.28 1.44 2yscA16 PRO 37 HB3 -0.78 0.01 0.04 -0.04 2.02 1.25 2yscA16 PRO 37 HG2 -2.38 -0.01 -0.00 -0.04 2.03 -0.40 2yscA16 PRO 37 HG3 -3.90 0.01 -0.02 -0.04 2.03 -1.92 2yscA16 PRO 37 HD2 -1.44 0.03 0.21 -0.04 3.68 2.44 2yscA16 PRO 37 HD3 -0.89 0.32 0.26 -0.04 3.65 3.30 2yscA16 THR 38 H -0.06 0.13 0.15 -0.55 8.28 7.95 2yscA16 THR 38 HA -0.07 0.18 0.79 -0.75 4.39 4.54 2yscA16 THR 38 HB 0.10 0.06 -0.01 -0.04 4.32 4.43 2yscA16 THR 38 HG23 -0.06 0.02 -0.23 -0.04 1.22 0.91 2yscA16 TRP 39 H 0.48 0.20 -0.02 -0.55 7.97 8.08 2yscA16 TRP 39 HA 0.09 0.24 0.74 -0.75 4.62 4.94 2yscA16 TRP 39 HB2 0.09 0.01 0.05 -0.04 3.23 3.35 2yscA16 TRP 39 HB3 0.10 0.01 -0.10 -0.04 3.23 3.20 2yscA16 TRP 39 HD1 -0.00 -0.07 0.05 -0.04 7.22 7.16 2yscA16 TRP 39 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.16 2yscA16 TRP 39 HE3 0.07 -0.03 0.05 -0.04 7.59 7.65 2yscA16 TRP 39 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.41 2yscA16 TRP 39 HZ3 0.03 -0.01 0.05 -0.04 7.13 7.16 2yscA16 TRP 39 HH2 0.02 -0.02 0.02 -0.04 7.19 7.17