============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 8 1.040 -2.172 -6.324 -2.362 -99.200 -91.000 TRP6 8 1.020 -1.814 -6.559 -0.064 -99.200 -91.000 TYR 11 0.840 -1.607 6.529 0.367 -99.200 -91.000 TYR 19 0.840 3.355 3.866 2.236 -99.200 -91.000 TYR 20 0.840 3.304 -1.497 -3.917 -99.200 -91.000 TYR 21 0.840 -0.144 1.801 5.742 -99.200 -91.000 TRP 30 1.040 8.928 0.778 4.062 -99.200 -91.000 TRP6 30 1.020 9.894 2.645 3.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlyW3 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2rlyW3 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 2rlyW3 ALA 2 H -0.00 0.18 0.13 -0.55 8.40 8.16 2rlyW3 ALA 2 HA -0.00 0.18 0.96 -0.75 4.34 4.72 2rlyW3 ALA 2 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2rlyW3 THR 3 H 0.00 0.17 0.14 -0.55 8.28 8.05 2rlyW3 THR 3 HA 0.01 0.18 0.62 -0.75 4.39 4.45 2rlyW3 THR 3 HB 0.01 0.01 0.15 -0.04 4.32 4.45 2rlyW3 THR 3 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 2rlyW3 ALA 4 H -0.00 -0.04 -0.44 -0.55 8.40 7.37 2rlyW3 ALA 4 HA 0.01 0.09 0.66 -0.75 4.34 4.34 2rlyW3 ALA 4 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2rlyW3 VAL 5 H 0.02 0.07 0.14 -0.55 8.24 7.92 2rlyW3 VAL 5 HA 0.09 0.12 0.47 -0.75 4.13 4.05 2rlyW3 VAL 5 HB 0.54 -0.17 0.08 -0.04 2.12 2.53 2rlyW3 VAL 5 HG13 0.16 0.02 -0.04 -0.04 0.97 1.07 2rlyW3 VAL 5 HG23 0.14 0.05 -0.04 -0.04 0.95 1.05 2rlyW3 SER 6 H -0.05 0.02 0.08 -0.55 8.46 7.96 2rlyW3 SER 6 HA -0.41 0.21 0.51 -0.75 4.49 4.04 2rlyW3 SER 6 HB2 -1.63 -0.03 0.01 -0.04 3.95 2.27 2rlyW3 SER 6 HB3 -0.74 -0.14 0.17 -0.04 3.93 3.18 2rlyW3 GLU 7 H -0.75 0.08 0.11 -0.55 8.60 7.50 2rlyW3 GLU 7 HA -0.36 0.18 0.47 -0.75 4.29 3.82 2rlyW3 GLU 7 HB2 -0.25 -0.22 0.10 -0.04 2.09 1.68 2rlyW3 GLU 7 HB3 -0.12 0.07 0.00 -0.04 1.99 1.91 2rlyW3 GLU 7 HG2 -0.16 0.08 -0.05 -0.04 2.34 2.17 2rlyW3 GLU 7 HG3 -0.23 -0.03 0.00 -0.04 2.34 2.03 2rlyW3 TRP 8 H -0.13 0.33 0.17 -0.55 7.97 7.79 2rlyW3 TRP 8 HA 0.09 0.11 0.83 -0.75 4.62 4.90 2rlyW3 TRP 8 HB2 0.01 0.05 0.13 -0.04 3.23 3.38 2rlyW3 TRP 8 HB3 0.00 0.04 -0.05 -0.04 3.23 3.18 2rlyW3 TRP 8 HD1 -0.04 0.06 -0.07 -0.04 7.22 7.12 2rlyW3 TRP 8 HE1 -0.03 -0.07 -0.05 -0.04 10.20 10.01 2rlyW3 TRP 8 HE3 0.06 0.12 -0.12 -0.04 7.59 7.60 2rlyW3 TRP 8 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 2rlyW3 TRP 8 HZ3 0.01 -0.11 -0.00 -0.04 7.13 6.98 2rlyW3 TRP 8 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 2rlyW3 THR 9 H 0.37 0.30 0.18 -0.55 8.28 8.58 2rlyW3 THR 9 HA 0.12 0.18 0.88 -0.75 4.39 4.82 2rlyW3 THR 9 HB 0.26 -0.05 0.01 -0.04 4.32 4.51 2rlyW3 THR 9 HG23 -0.13 0.06 0.01 -0.04 1.22 1.12 2rlyW3 GLU 10 H -0.08 0.18 0.18 -0.55 8.60 8.34 2rlyW3 GLU 10 HA -0.29 0.41 1.06 -0.75 4.29 4.72 2rlyW3 GLU 10 HB2 -0.35 0.04 -0.05 -0.04 2.09 1.70 2rlyW3 GLU 10 HB3 -0.07 -0.00 -0.08 -0.04 1.99 1.80 2rlyW3 GLU 10 HG2 -0.08 -0.01 0.07 -0.04 2.34 2.27 2rlyW3 GLU 10 HG3 -0.22 -0.02 -0.02 -0.04 2.34 2.03 2rlyW3 TYR 11 H -0.52 0.83 0.27 -0.55 8.29 8.32 2rlyW3 TYR 11 HA -0.28 0.15 0.90 -0.75 4.56 4.58 2rlyW3 TYR 11 HB2 -1.35 -0.01 -0.01 -0.04 3.06 1.65 2rlyW3 TYR 11 HB3 -0.46 0.02 -0.11 -0.04 2.98 2.38 2rlyW3 TYR 11 HD2 -0.22 -0.01 -0.14 -0.04 7.15 6.74 2rlyW3 TYR 11 HE2 -0.06 -0.02 -0.04 -0.04 6.85 6.70 2rlyW3 LYS 12 H -0.13 0.16 0.12 -0.55 8.42 8.02 2rlyW3 LYS 12 HA -0.08 0.36 1.02 -0.75 4.32 4.87 2rlyW3 LYS 12 HB2 -0.07 -0.04 0.15 -0.04 1.87 1.87 2rlyW3 LYS 12 HB3 -0.03 0.05 -0.03 -0.04 1.79 1.74 2rlyW3 LYS 12 HG2 -0.04 0.03 -0.06 -0.04 1.46 1.34 2rlyW3 LYS 12 HG3 -0.08 0.07 -0.06 -0.04 1.46 1.34 2rlyW3 LYS 12 HD2 -0.12 -0.05 -0.09 -0.04 1.69 1.39 2rlyW3 LYS 12 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.55 2rlyW3 LYS 12 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2rlyW3 LYS 12 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 2rlyW3 THR 13 H -0.01 0.49 0.28 -0.55 8.28 8.50 2rlyW3 THR 13 HA 0.02 0.25 0.70 -0.75 4.39 4.62 2rlyW3 THR 13 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 2rlyW3 THR 13 HG23 0.10 0.08 -0.13 -0.04 1.22 1.22 2rlyW3 ALA 14 H 0.02 0.20 0.17 -0.55 8.40 8.25 2rlyW3 ALA 14 HA 0.02 0.16 0.44 -0.75 4.34 4.21 2rlyW3 ALA 14 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 2rlyW3 ASP 15 H 0.06 -0.02 -0.37 -0.55 8.40 7.52 2rlyW3 ASP 15 HA 0.06 0.16 0.47 -0.75 4.63 4.58 2rlyW3 ASP 15 HB2 0.14 -0.12 -0.02 -0.04 2.71 2.68 2rlyW3 ASP 15 HB3 0.14 0.08 0.07 -0.04 2.70 2.94 2rlyW3 GLY 16 H 0.04 0.38 -0.50 -0.55 8.43 7.80 2rlyW3 GLY 16 HA2 0.02 0.08 0.29 -0.51 4.01 3.88 2rlyW3 GLY 16 HA3 0.03 0.14 0.66 -0.51 4.01 4.33 2rlyW3 LYS 17 H 0.06 -0.14 -0.18 -0.55 8.42 7.61 2rlyW3 LYS 17 HA 0.06 0.25 0.72 -0.75 4.32 4.59 2rlyW3 LYS 17 HB2 0.17 -0.10 -0.04 -0.04 1.87 1.86 2rlyW3 LYS 17 HB3 0.21 0.04 0.01 -0.04 1.79 2.02 2rlyW3 LYS 17 HG2 0.15 0.09 -0.13 -0.04 1.46 1.53 2rlyW3 LYS 17 HG3 0.16 -0.02 -0.22 -0.04 1.46 1.34 2rlyW3 LYS 17 HD2 0.55 -0.06 -0.05 -0.04 1.69 2.10 2rlyW3 LYS 17 HD3 0.47 0.03 -0.05 -0.04 1.68 2.10 2rlyW3 LYS 17 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.98 2rlyW3 LYS 17 HE3 0.11 0.03 -0.04 -0.04 2.99 3.05 2rlyW3 THR 18 H 0.03 0.20 0.09 -0.55 8.28 8.06 2rlyW3 THR 18 HA -0.16 0.27 0.97 -0.75 4.39 4.72 2rlyW3 THR 18 HB -0.11 -0.01 0.16 -0.04 4.32 4.32 2rlyW3 THR 18 HG23 -0.34 -0.00 -0.17 -0.04 1.22 0.67 2rlyW3 TYR 19 H -0.25 0.45 0.22 -0.55 8.29 8.16 2rlyW3 TYR 19 HA -0.20 0.57 1.14 -0.75 4.56 5.32 2rlyW3 TYR 19 HB2 -0.53 0.00 0.14 -0.04 3.06 2.63 2rlyW3 TYR 19 HB3 -0.71 -0.11 0.05 -0.04 2.98 2.18 2rlyW3 TYR 19 HD2 -0.19 0.13 -0.32 -0.04 7.15 6.73 2rlyW3 TYR 19 HE2 -0.12 -0.04 -0.19 -0.04 6.85 6.47 2rlyW3 TYR 20 H 0.27 0.78 0.37 -0.55 8.29 9.16 2rlyW3 TYR 20 HA 0.08 0.46 1.14 -0.75 4.56 5.48 2rlyW3 TYR 20 HB2 0.05 0.09 0.10 -0.04 3.06 3.26 2rlyW3 TYR 20 HB3 0.11 -0.12 -0.02 -0.04 2.98 2.91 2rlyW3 TYR 20 HD2 0.05 0.11 -0.48 -0.04 7.15 6.80 2rlyW3 TYR 20 HE2 0.01 -0.06 -0.18 -0.04 6.85 6.59 2rlyW3 TYR 21 H 0.42 0.47 0.20 -0.55 8.29 8.83 2rlyW3 TYR 21 HA 0.30 0.07 1.17 -0.75 4.56 5.34 2rlyW3 TYR 21 HB2 0.40 0.01 -0.11 -0.04 3.06 3.31 2rlyW3 TYR 21 HB3 0.23 -0.04 0.05 -0.04 2.98 3.19 2rlyW3 TYR 21 HD2 0.11 -0.03 -0.10 -0.04 7.15 7.09 2rlyW3 TYR 21 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.62 2rlyW3 ASN 22 H 0.08 0.22 -0.00 -0.55 8.53 8.29 2rlyW3 ASN 22 HA 0.64 0.21 0.56 -0.75 4.76 5.42 2rlyW3 ASN 22 HB2 0.43 0.07 -0.11 -0.04 2.88 3.22 2rlyW3 ASN 22 HB3 0.10 -0.01 -0.08 -0.04 2.79 2.76 2rlyW3 ASN 22 HD21 0.31 0.10 -0.02 -0.04 7.03 7.38 2rlyW3 ASN 22 HD22 0.33 0.03 0.02 -0.04 7.74 8.08 2rlyW3 ASN 23 H 0.11 0.63 0.46 -0.55 8.53 9.18 2rlyW3 ASN 23 HA 0.05 0.11 0.49 -0.75 4.76 4.66 2rlyW3 ASN 23 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.87 2rlyW3 ASN 23 HB3 0.03 0.03 0.12 -0.04 2.79 2.92 2rlyW3 ASN 23 HD21 0.07 -0.03 -0.03 -0.04 7.03 7.00 2rlyW3 ASN 23 HD22 0.18 -0.01 -0.01 -0.04 7.74 7.86 2rlyW3 ARG 24 H -0.13 0.06 -0.31 -0.55 8.46 7.52 2rlyW3 ARG 24 HA -0.14 0.13 0.47 -0.75 4.34 4.05 2rlyW3 ARG 24 HB2 -0.47 -0.20 0.18 -0.04 1.90 1.36 2rlyW3 ARG 24 HB3 -0.09 -0.07 0.12 -0.04 1.80 1.72 2rlyW3 ARG 24 HG2 -0.14 0.06 0.06 -0.04 1.67 1.60 2rlyW3 ARG 24 HG3 -0.16 -0.02 0.03 -0.04 1.67 1.48 2rlyW3 ARG 24 HD2 0.00 -0.04 -0.11 -0.04 3.22 3.03 2rlyW3 ARG 24 HD3 -0.04 0.09 -0.55 -0.04 3.22 2.68 2rlyW3 THR 25 H 0.01 0.03 -0.04 -0.55 8.28 7.73 2rlyW3 THR 25 HA -0.01 0.22 0.62 -0.75 4.39 4.47 2rlyW3 THR 25 HB 0.03 -0.02 -0.04 -0.04 4.32 4.24 2rlyW3 THR 25 HG23 0.01 0.02 0.05 -0.04 1.22 1.27 2rlyW3 LEU 26 H -0.02 0.06 -0.56 -0.55 8.37 7.30 2rlyW3 LEU 26 HA -0.06 0.07 0.30 -0.75 4.35 3.91 2rlyW3 LEU 26 HB2 -0.01 0.24 0.33 -0.04 1.64 2.16 2rlyW3 LEU 26 HB3 -0.00 -0.06 0.23 -0.04 1.64 1.77 2rlyW3 LEU 26 HG 0.01 0.05 -0.17 -0.04 1.64 1.49 2rlyW3 LEU 26 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2rlyW3 LEU 26 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 2rlyW3 GLU 27 H -0.06 0.37 0.13 -0.55 8.60 8.49 2rlyW3 GLU 27 HA -0.08 0.22 0.74 -0.75 4.29 4.41 2rlyW3 GLU 27 HB2 0.02 0.04 -0.04 -0.04 2.09 2.07 2rlyW3 GLU 27 HB3 0.07 -0.13 0.08 -0.04 1.99 1.97 2rlyW3 GLU 27 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 2rlyW3 GLU 27 HG3 0.02 0.21 0.14 -0.04 2.34 2.67 2rlyW3 SER 28 H -0.06 0.19 0.20 -0.55 8.46 8.24 2rlyW3 SER 28 HA -0.19 0.10 1.12 -0.75 4.49 4.76 2rlyW3 SER 28 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 2rlyW3 SER 28 HB3 -0.09 0.06 -0.02 -0.04 3.93 3.84 2rlyW3 THR 29 H 0.20 0.69 0.28 -0.55 8.28 8.89 2rlyW3 THR 29 HA 0.13 0.03 0.67 -0.75 4.39 4.46 2rlyW3 THR 29 HB 0.03 0.29 0.00 -0.04 4.32 4.61 2rlyW3 THR 29 HG23 -0.15 -0.04 -0.01 -0.04 1.22 0.98 2rlyW3 TRP 30 H 0.35 0.11 0.11 -0.55 7.97 7.99 2rlyW3 TRP 30 HA 0.16 0.01 0.37 -0.75 4.62 4.41 2rlyW3 TRP 30 HB2 0.04 -0.01 0.18 -0.04 3.23 3.39 2rlyW3 TRP 30 HB3 0.06 0.05 0.00 -0.04 3.23 3.29 2rlyW3 TRP 30 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.16 2rlyW3 TRP 30 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.10 2rlyW3 TRP 30 HE3 0.06 0.04 -0.07 -0.04 7.59 7.58 2rlyW3 TRP 30 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 2rlyW3 TRP 30 HZ3 0.04 -0.02 -0.05 -0.04 7.13 7.05 2rlyW3 TRP 30 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.11 2rlyW3 GLU 31 H 0.31 -0.01 0.03 -0.55 8.60 8.38 2rlyW3 GLU 31 HA 0.32 0.32 0.92 -0.75 4.29 5.10 2rlyW3 GLU 31 HB2 0.13 -0.00 0.07 -0.04 2.09 2.24 2rlyW3 GLU 31 HB3 0.14 -0.08 0.19 -0.04 1.99 2.19 2rlyW3 GLU 31 HG2 0.12 0.02 0.04 -0.04 2.34 2.48 2rlyW3 GLU 31 HG3 0.24 0.11 -0.02 -0.04 2.34 2.62 2rlyW3 LYS 32 H 0.15 0.07 0.09 -0.55 8.42 8.18 2rlyW3 LYS 32 HA -0.63 0.04 0.28 -0.75 4.32 3.26 2rlyW3 LYS 32 HB2 -0.07 -0.08 0.13 -0.04 1.87 1.82 2rlyW3 LYS 32 HB3 -0.23 0.33 0.06 -0.04 1.79 1.92 2rlyW3 LYS 32 HG2 -0.07 0.03 0.01 -0.04 1.46 1.39 2rlyW3 LYS 32 HG3 0.10 -0.08 0.10 -0.04 1.46 1.54 2rlyW3 LYS 32 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2rlyW3 LYS 32 HD3 -0.06 0.00 0.00 -0.04 1.68 1.58 2rlyW3 LYS 32 HE2 0.05 0.05 -0.03 -0.04 2.99 3.02 2rlyW3 LYS 32 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 2rlyW3 PRO 33 HA -0.36 0.07 0.48 -0.51 4.44 4.13 2rlyW3 PRO 33 HB2 -1.23 -0.19 -0.01 -0.04 2.28 0.81 2rlyW3 PRO 33 HB3 -1.23 -0.01 0.10 -0.04 2.02 0.85 2rlyW3 PRO 33 HG2 -1.41 0.01 -0.01 -0.04 2.03 0.58 2rlyW3 PRO 33 HG3 -0.67 0.07 0.02 -0.04 2.03 1.40 2rlyW3 PRO 33 HD2 -0.92 0.10 0.16 -0.04 3.68 2.97 2rlyW3 PRO 33 HD3 -1.07 0.22 0.09 -0.04 3.65 2.84 2rlyW3 GLN 34 H -0.26 0.10 0.15 -0.55 8.47 7.91 2rlyW3 GLN 34 HA -0.11 0.17 0.28 -0.75 4.36 3.94 2rlyW3 GLN 34 HB2 -0.05 -0.06 0.08 -0.04 2.15 2.07 2rlyW3 GLN 34 HB3 -0.04 0.06 0.03 -0.04 2.02 2.03 2rlyW3 GLN 34 HG2 -0.03 0.03 0.04 -0.04 2.40 2.39 2rlyW3 GLN 34 HG3 -0.07 0.06 0.04 -0.04 2.39 2.39 2rlyW3 GLN 34 HE21 -0.02 0.03 0.03 -0.04 6.97 6.97 2rlyW3 GLN 34 HE22 -0.02 0.00 0.05 -0.04 7.69 7.68 2rlyW3 GLU 35 H -0.20 -0.04 -0.18 -0.55 8.60 7.63 2rlyW3 GLU 35 HA 0.02 0.16 0.48 -0.75 4.29 4.20 2rlyW3 GLU 35 HB2 0.33 -0.06 -0.00 -0.04 2.09 2.32 2rlyW3 GLU 35 HB3 0.23 0.05 0.01 -0.04 1.99 2.25 2rlyW3 GLU 35 HG2 0.14 0.10 -0.02 -0.04 2.34 2.52 2rlyW3 GLU 35 HG3 0.19 -0.09 0.02 -0.04 2.34 2.43 2rlyW3 LEU 36 H -0.37 -0.02 -0.49 -0.55 8.37 6.95 2rlyW3 LEU 36 HA -0.06 0.05 0.30 -0.75 4.35 3.88 2rlyW3 LEU 36 HB2 -0.71 -0.12 -0.01 -0.04 1.64 0.75 2rlyW3 LEU 36 HB3 -0.59 0.04 0.11 -0.04 1.64 1.16 2rlyW3 LEU 36 HG -0.30 0.05 -0.16 -0.04 1.64 1.19 2rlyW3 LEU 36 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2rlyW3 LEU 36 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.44 2rlyW3 LYS 37 H -0.04 0.15 0.12 -0.55 8.42 8.10 2rlyW3 LYS 37 HA -0.06 0.18 0.33 -0.75 4.32 4.03 2rlyW3 LYS 37 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 2rlyW3 LYS 37 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 2rlyW3 LYS 37 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 2rlyW3 LYS 37 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2rlyW3 LYS 37 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 2rlyW3 LYS 37 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2rlyW3 LYS 37 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2rlyW3 LYS 37 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94