============================================================================= 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 -2.216 -6.796 -2.215 -99.200 -91.000 TRP6 8 1.020 -1.710 -6.991 0.059 -99.200 -91.000 TYR 11 0.840 -1.449 5.847 0.204 -99.200 -91.000 TYR 19 0.840 3.485 3.660 1.967 -99.200 -91.000 TYR 20 0.840 3.346 -2.443 -3.585 -99.200 -91.000 TYR 21 0.840 -0.035 1.762 5.819 -99.200 -91.000 TRP 30 1.040 8.926 0.693 3.848 -99.200 -91.000 TRP6 30 1.020 9.945 2.510 2.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlyW5 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 2rlyW5 GLY 1 HA3 0.01 -0.09 0.22 -0.51 4.01 3.64 2rlyW5 ALA 2 H 0.01 0.16 0.13 -0.55 8.40 8.15 2rlyW5 ALA 2 HA 0.01 0.18 0.74 -0.75 4.34 4.52 2rlyW5 ALA 2 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.37 2rlyW5 THR 3 H 0.02 0.19 0.20 -0.55 8.28 8.14 2rlyW5 THR 3 HA 0.03 0.22 0.94 -0.75 4.39 4.83 2rlyW5 THR 3 HB 0.03 0.06 -0.05 -0.04 4.32 4.31 2rlyW5 THR 3 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 2rlyW5 ALA 4 H 0.04 0.17 0.06 -0.55 8.40 8.13 2rlyW5 ALA 4 HA 0.02 0.16 0.41 -0.75 4.34 4.18 2rlyW5 ALA 4 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 2rlyW5 VAL 5 H 0.03 0.53 0.09 -0.55 8.24 8.34 2rlyW5 VAL 5 HA 0.26 0.00 0.62 -0.75 4.13 4.26 2rlyW5 VAL 5 HB 0.13 0.01 0.05 -0.04 2.12 2.28 2rlyW5 VAL 5 HG13 -0.00 0.03 0.10 -0.04 0.97 1.06 2rlyW5 VAL 5 HG23 0.17 0.05 -0.04 -0.04 0.95 1.09 2rlyW5 SER 6 H -0.33 0.06 0.09 -0.55 8.46 7.74 2rlyW5 SER 6 HA -0.45 0.24 0.78 -0.75 4.49 4.30 2rlyW5 SER 6 HB2 -2.20 -0.00 -0.00 -0.04 3.95 1.71 2rlyW5 SER 6 HB3 -0.68 -0.18 0.17 -0.04 3.93 3.20 2rlyW5 GLU 7 H -0.61 0.09 0.12 -0.55 8.60 7.66 2rlyW5 GLU 7 HA -0.35 0.17 0.62 -0.75 4.29 3.98 2rlyW5 GLU 7 HB2 -0.14 -0.28 0.23 -0.04 2.09 1.86 2rlyW5 GLU 7 HB3 -0.09 0.10 0.04 -0.04 1.99 2.00 2rlyW5 GLU 7 HG2 -0.20 -0.05 0.05 -0.04 2.34 2.10 2rlyW5 GLU 7 HG3 -0.09 0.08 0.02 -0.04 2.34 2.31 2rlyW5 TRP 8 H -0.09 0.28 0.14 -0.55 7.97 7.76 2rlyW5 TRP 8 HA 0.12 0.09 0.80 -0.75 4.62 4.88 2rlyW5 TRP 8 HB2 0.07 0.03 0.14 -0.04 3.23 3.44 2rlyW5 TRP 8 HB3 0.15 0.04 -0.05 -0.04 3.23 3.34 2rlyW5 TRP 8 HD1 0.01 0.04 -0.05 -0.04 7.22 7.18 2rlyW5 TRP 8 HE1 -0.01 0.04 -0.16 -0.04 10.20 10.03 2rlyW5 TRP 8 HE3 0.08 0.09 -0.10 -0.04 7.59 7.62 2rlyW5 TRP 8 HZ2 -0.01 0.06 -0.00 -0.04 7.44 7.44 2rlyW5 TRP 8 HZ3 0.01 -0.06 -0.03 -0.04 7.13 7.01 2rlyW5 TRP 8 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 2rlyW5 THR 9 H 0.37 0.25 0.06 -0.55 8.28 8.41 2rlyW5 THR 9 HA 0.07 0.16 0.78 -0.75 4.39 4.64 2rlyW5 THR 9 HB 0.25 -0.03 0.02 -0.04 4.32 4.52 2rlyW5 THR 9 HG23 -0.18 0.05 0.05 -0.04 1.22 1.10 2rlyW5 GLU 10 H -0.20 0.17 0.20 -0.55 8.60 8.22 2rlyW5 GLU 10 HA -0.35 0.33 0.97 -0.75 4.29 4.49 2rlyW5 GLU 10 HB2 -0.28 0.01 0.00 -0.04 2.09 1.78 2rlyW5 GLU 10 HB3 -0.18 0.03 -0.04 -0.04 1.99 1.76 2rlyW5 GLU 10 HG2 -0.18 -0.03 0.14 -0.04 2.34 2.23 2rlyW5 GLU 10 HG3 -0.28 -0.02 0.01 -0.04 2.34 2.01 2rlyW5 TYR 11 H -0.47 0.64 0.24 -0.55 8.29 8.15 2rlyW5 TYR 11 HA -0.29 0.13 0.77 -0.75 4.56 4.41 2rlyW5 TYR 11 HB2 -1.51 0.01 -0.01 -0.04 3.06 1.51 2rlyW5 TYR 11 HB3 -0.60 -0.03 -0.07 -0.04 2.98 2.23 2rlyW5 TYR 11 HD2 -0.19 -0.03 -0.15 -0.04 7.15 6.73 2rlyW5 TYR 11 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2rlyW5 LYS 12 H -0.14 0.18 0.05 -0.55 8.42 7.96 2rlyW5 LYS 12 HA -0.09 0.35 0.83 -0.75 4.32 4.67 2rlyW5 LYS 12 HB2 -0.08 -0.02 0.00 -0.04 1.87 1.72 2rlyW5 LYS 12 HB3 -0.06 -0.02 0.16 -0.04 1.79 1.83 2rlyW5 LYS 12 HG2 -0.02 0.17 -0.27 -0.04 1.46 1.31 2rlyW5 LYS 12 HG3 -0.03 -0.00 -0.19 -0.04 1.46 1.20 2rlyW5 LYS 12 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2rlyW5 LYS 12 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 2rlyW5 LYS 12 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2rlyW5 LYS 12 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 2rlyW5 THR 13 H -0.01 0.55 0.30 -0.55 8.28 8.57 2rlyW5 THR 13 HA 0.03 0.17 0.42 -0.75 4.39 4.25 2rlyW5 THR 13 HB 0.04 -0.08 0.19 -0.04 4.32 4.44 2rlyW5 THR 13 HG23 0.13 0.06 -0.01 -0.04 1.22 1.36 2rlyW5 ALA 14 H 0.03 0.19 0.17 -0.55 8.40 8.25 2rlyW5 ALA 14 HA 0.02 0.19 0.54 -0.75 4.34 4.34 2rlyW5 ALA 14 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2rlyW5 ASP 15 H 0.06 -0.04 -0.41 -0.55 8.40 7.46 2rlyW5 ASP 15 HA 0.07 0.18 0.51 -0.75 4.63 4.64 2rlyW5 ASP 15 HB2 0.13 -0.01 0.05 -0.04 2.71 2.84 2rlyW5 ASP 15 HB3 0.14 -0.07 -0.01 -0.04 2.70 2.73 2rlyW5 GLY 16 H 0.04 0.30 -0.60 -0.55 8.43 7.62 2rlyW5 GLY 16 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 2rlyW5 GLY 16 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 2rlyW5 LYS 17 H 0.06 -0.07 -0.18 -0.55 8.42 7.68 2rlyW5 LYS 17 HA 0.06 0.24 0.90 -0.75 4.32 4.76 2rlyW5 LYS 17 HB2 0.19 -0.12 -0.07 -0.04 1.87 1.83 2rlyW5 LYS 17 HB3 0.21 0.08 -0.07 -0.04 1.79 1.97 2rlyW5 LYS 17 HG2 0.13 0.14 -0.44 -0.04 1.46 1.24 2rlyW5 LYS 17 HG3 0.25 -0.03 -0.11 -0.04 1.46 1.54 2rlyW5 LYS 17 HD2 0.09 0.07 0.01 -0.04 1.69 1.82 2rlyW5 LYS 17 HD3 0.10 0.01 -0.06 -0.04 1.68 1.70 2rlyW5 LYS 17 HE2 0.20 0.02 0.00 -0.04 2.99 3.17 2rlyW5 LYS 17 HE3 0.12 -0.00 0.01 -0.04 2.99 3.08 2rlyW5 THR 18 H 0.02 0.19 0.13 -0.55 8.28 8.07 2rlyW5 THR 18 HA -0.16 0.22 0.83 -0.75 4.39 4.52 2rlyW5 THR 18 HB -0.10 -0.00 0.18 -0.04 4.32 4.36 2rlyW5 THR 18 HG23 -0.38 -0.01 -0.14 -0.04 1.22 0.65 2rlyW5 TYR 19 H -0.28 0.52 0.30 -0.55 8.29 8.28 2rlyW5 TYR 19 HA -0.06 0.60 1.13 -0.75 4.56 5.48 2rlyW5 TYR 19 HB2 -0.46 -0.03 0.12 -0.04 3.06 2.65 2rlyW5 TYR 19 HB3 -0.66 -0.08 0.03 -0.04 2.98 2.24 2rlyW5 TYR 19 HD2 -0.17 0.07 -0.35 -0.04 7.15 6.66 2rlyW5 TYR 19 HE2 0.10 -0.04 -0.17 -0.04 6.85 6.69 2rlyW5 TYR 20 H 0.42 0.61 0.30 -0.55 8.29 9.08 2rlyW5 TYR 20 HA 0.11 0.41 1.08 -0.75 4.56 5.41 2rlyW5 TYR 20 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 2rlyW5 TYR 20 HB3 0.13 -0.09 -0.01 -0.04 2.98 2.97 2rlyW5 TYR 20 HD2 0.05 0.09 -0.31 -0.04 7.15 6.93 2rlyW5 TYR 20 HE2 -0.00 -0.03 -0.13 -0.04 6.85 6.64 2rlyW5 TYR 21 H 0.42 0.34 0.06 -0.55 8.29 8.55 2rlyW5 TYR 21 HA 0.30 0.11 1.26 -0.75 4.56 5.47 2rlyW5 TYR 21 HB2 0.60 -0.02 -0.14 -0.04 3.06 3.46 2rlyW5 TYR 21 HB3 0.28 -0.03 0.05 -0.04 2.98 3.24 2rlyW5 TYR 21 HD2 0.05 -0.03 -0.20 -0.04 7.15 6.92 2rlyW5 TYR 21 HE2 -0.08 -0.02 -0.14 -0.04 6.85 6.57 2rlyW5 ASN 22 H 0.07 0.35 0.21 -0.55 8.53 8.61 2rlyW5 ASN 22 HA 0.36 0.36 0.65 -0.75 4.76 5.38 2rlyW5 ASN 22 HB2 0.72 0.04 0.02 -0.04 2.88 3.61 2rlyW5 ASN 22 HB3 0.17 0.01 0.08 -0.04 2.79 3.02 2rlyW5 ASN 22 HD21 0.28 0.07 -0.02 -0.04 7.03 7.32 2rlyW5 ASN 22 HD22 0.19 0.02 0.03 -0.04 7.74 7.94 2rlyW5 ASN 23 H 0.03 0.39 0.32 -0.55 8.53 8.72 2rlyW5 ASN 23 HA 0.11 0.16 0.59 -0.75 4.76 4.87 2rlyW5 ASN 23 HB2 0.08 0.06 0.10 -0.04 2.88 3.08 2rlyW5 ASN 23 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.81 2rlyW5 ASN 23 HD21 0.10 0.01 0.01 -0.04 7.03 7.11 2rlyW5 ASN 23 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2rlyW5 ARG 24 H -0.02 0.01 -0.44 -0.55 8.46 7.46 2rlyW5 ARG 24 HA -0.07 0.08 0.31 -0.75 4.34 3.91 2rlyW5 ARG 24 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.90 2rlyW5 ARG 24 HB3 0.03 -0.19 0.15 -0.04 1.80 1.75 2rlyW5 ARG 24 HG2 0.00 0.09 -0.19 -0.04 1.67 1.53 2rlyW5 ARG 24 HG3 -0.04 0.03 -0.01 -0.04 1.67 1.62 2rlyW5 ARG 24 HD2 0.03 0.05 -0.02 -0.04 3.22 3.24 2rlyW5 ARG 24 HD3 0.08 -0.02 0.00 -0.04 3.22 3.24 2rlyW5 THR 25 H 0.02 0.06 -0.02 -0.55 8.28 7.79 2rlyW5 THR 25 HA 0.01 0.23 0.73 -0.75 4.39 4.61 2rlyW5 THR 25 HB 0.01 0.06 0.13 -0.04 4.32 4.48 2rlyW5 THR 25 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 2rlyW5 LEU 26 H 0.03 0.22 -0.89 -0.55 8.37 7.18 2rlyW5 LEU 26 HA 0.10 0.09 0.28 -0.75 4.35 4.06 2rlyW5 LEU 26 HB2 0.05 0.22 0.37 -0.04 1.64 2.24 2rlyW5 LEU 26 HB3 0.13 -0.04 0.17 -0.04 1.64 1.86 2rlyW5 LEU 26 HG 0.05 0.02 -0.13 -0.04 1.64 1.54 2rlyW5 LEU 26 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 2rlyW5 LEU 26 HD23 0.12 -0.01 0.01 -0.04 0.89 0.97 2rlyW5 GLU 27 H -0.01 0.47 0.08 -0.55 8.60 8.60 2rlyW5 GLU 27 HA -0.08 0.19 0.54 -0.75 4.29 4.18 2rlyW5 GLU 27 HB2 0.03 -0.16 -0.03 -0.04 2.09 1.88 2rlyW5 GLU 27 HB3 0.07 -0.11 0.06 -0.04 1.99 1.97 2rlyW5 GLU 27 HG2 0.08 -0.05 -0.03 -0.04 2.34 2.30 2rlyW5 GLU 27 HG3 0.00 0.14 -0.07 -0.04 2.34 2.38 2rlyW5 SER 28 H -0.17 0.20 0.21 -0.55 8.46 8.15 2rlyW5 SER 28 HA -0.49 0.13 1.18 -0.75 4.49 4.56 2rlyW5 SER 28 HB2 -0.23 0.02 0.02 -0.04 3.95 3.72 2rlyW5 SER 28 HB3 -0.74 0.04 -0.03 -0.04 3.93 3.16 2rlyW5 THR 29 H 0.07 0.80 0.33 -0.55 8.28 8.93 2rlyW5 THR 29 HA 0.12 0.04 0.64 -0.75 4.39 4.44 2rlyW5 THR 29 HB -0.00 -0.02 -0.07 -0.04 4.32 4.18 2rlyW5 THR 29 HG23 -0.06 -0.01 -0.00 -0.04 1.22 1.10 2rlyW5 TRP 30 H 0.37 0.12 0.14 -0.55 7.97 8.05 2rlyW5 TRP 30 HA 0.19 0.01 0.39 -0.75 4.62 4.46 2rlyW5 TRP 30 HB2 0.04 -0.03 0.18 -0.04 3.23 3.38 2rlyW5 TRP 30 HB3 0.07 0.06 -0.01 -0.04 3.23 3.31 2rlyW5 TRP 30 HD1 -0.03 -0.00 -0.03 -0.04 7.22 7.12 2rlyW5 TRP 30 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.09 2rlyW5 TRP 30 HE3 0.09 0.04 -0.06 -0.04 7.59 7.62 2rlyW5 TRP 30 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 2rlyW5 TRP 30 HZ3 0.06 -0.00 -0.07 -0.04 7.13 7.08 2rlyW5 TRP 30 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.14 2rlyW5 GLU 31 H 0.26 -0.02 -0.01 -0.55 8.60 8.29 2rlyW5 GLU 31 HA 0.35 0.30 0.93 -0.75 4.29 5.11 2rlyW5 GLU 31 HB2 0.09 -0.08 0.18 -0.04 2.09 2.24 2rlyW5 GLU 31 HB3 0.16 0.00 0.04 -0.04 1.99 2.15 2rlyW5 GLU 31 HG2 -0.00 0.17 -0.24 -0.04 2.34 2.23 2rlyW5 GLU 31 HG3 0.02 0.02 -0.01 -0.04 2.34 2.34 2rlyW5 LYS 32 H -0.02 0.09 0.09 -0.55 8.42 8.02 2rlyW5 LYS 32 HA -1.08 0.05 0.32 -0.75 4.32 2.85 2rlyW5 LYS 32 HB2 -0.16 -0.06 0.13 -0.04 1.87 1.73 2rlyW5 LYS 32 HB3 -0.31 0.20 0.04 -0.04 1.79 1.68 2rlyW5 LYS 32 HG2 -0.20 0.01 0.04 -0.04 1.46 1.26 2rlyW5 LYS 32 HG3 -0.03 -0.07 0.10 -0.04 1.46 1.43 2rlyW5 LYS 32 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2rlyW5 LYS 32 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.59 2rlyW5 LYS 32 HE2 -0.15 0.24 0.04 -0.04 2.99 3.08 2rlyW5 LYS 32 HE3 -0.10 -0.09 -0.09 -0.04 2.99 2.67 2rlyW5 PRO 33 HA -0.43 0.07 0.53 -0.51 4.44 4.10 2rlyW5 PRO 33 HB2 -1.39 -0.16 -0.09 -0.04 2.28 0.60 2rlyW5 PRO 33 HB3 -1.42 0.04 0.08 -0.04 2.02 0.68 2rlyW5 PRO 33 HG2 -1.62 -0.00 0.00 -0.04 2.03 0.37 2rlyW5 PRO 33 HG3 -1.82 0.04 -0.02 -0.04 2.03 0.19 2rlyW5 PRO 33 HD2 -1.39 0.06 0.17 -0.04 3.68 2.48 2rlyW5 PRO 33 HD3 -0.94 0.27 0.08 -0.04 3.65 3.02 2rlyW5 GLN 34 H -0.21 0.13 0.14 -0.55 8.47 7.99 2rlyW5 GLN 34 HA -0.11 0.16 0.29 -0.75 4.36 3.94 2rlyW5 GLN 34 HB2 -0.06 0.01 0.14 -0.04 2.15 2.20 2rlyW5 GLN 34 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2rlyW5 GLN 34 HG2 -0.02 0.03 -0.04 -0.04 2.40 2.33 2rlyW5 GLN 34 HG3 -0.04 0.02 0.05 -0.04 2.39 2.39 2rlyW5 GLN 34 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 2rlyW5 GLN 34 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 2rlyW5 GLU 35 H -0.12 -0.01 -0.34 -0.55 8.60 7.59 2rlyW5 GLU 35 HA 0.04 0.20 0.48 -0.75 4.29 4.26 2rlyW5 GLU 35 HB2 0.48 -0.09 -0.00 -0.04 2.09 2.44 2rlyW5 GLU 35 HB3 0.23 -0.03 -0.07 -0.04 1.99 2.08 2rlyW5 GLU 35 HG2 0.15 -0.12 -0.06 -0.04 2.34 2.28 2rlyW5 GLU 35 HG3 0.18 0.37 -0.02 -0.04 2.34 2.83 2rlyW5 LEU 36 H -0.30 0.41 -0.75 -0.55 8.37 7.19 2rlyW5 LEU 36 HA -0.10 0.08 0.70 -0.75 4.35 4.28 2rlyW5 LEU 36 HB2 -0.80 -0.12 0.05 -0.04 1.64 0.72 2rlyW5 LEU 36 HB3 -0.39 0.06 0.13 -0.04 1.64 1.40 2rlyW5 LEU 36 HG -0.55 -0.03 -0.00 -0.04 1.64 1.02 2rlyW5 LEU 36 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.71 2rlyW5 LEU 36 HD23 -0.31 -0.00 -0.04 -0.04 0.89 0.50 2rlyW5 LYS 37 H 0.01 0.25 -0.03 -0.55 8.42 8.10 2rlyW5 LYS 37 HA -0.03 0.23 0.40 -0.75 4.32 4.17 2rlyW5 LYS 37 HB2 0.02 0.04 -0.07 -0.04 1.87 1.81 2rlyW5 LYS 37 HB3 0.02 -0.01 0.04 -0.04 1.79 1.81 2rlyW5 LYS 37 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.40 2rlyW5 LYS 37 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2rlyW5 LYS 37 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2rlyW5 LYS 37 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.66 2rlyW5 LYS 37 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.91 2rlyW5 LYS 37 HE3 0.00 -0.00 -0.19 -0.04 2.99 2.76