============================================================================= 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 3 1.040 3.220 -4.661 -5.127 -99.200 -91.000 TRP6 3 1.020 3.188 -6.079 -7.013 -99.200 -91.000 HIS 6 0.900 11.909 -0.684 -10.266 -99.200 -91.000 TYR 14 0.840 9.217 -2.832 -14.625 -99.200 -91.000 TYR 15 0.840 3.132 0.820 -10.135 -99.200 -91.000 TYR 16 0.840 10.453 -7.222 -8.741 -99.200 -91.000 TRP 25 1.040 3.266 -4.180 -18.250 -99.200 -91.000 TRP6 25 1.020 5.193 -2.908 -18.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA19 GLY 10 HA2 0.20 -0.10 0.17 -0.51 4.01 3.78 2dyfA19 GLY 10 HA3 0.13 -0.03 0.13 -0.51 4.01 3.73 2dyfA19 SER 11 H 0.40 -0.04 0.10 -0.55 8.46 8.38 2dyfA19 SER 11 HA 0.08 0.26 0.62 -0.75 4.49 4.70 2dyfA19 SER 11 HB2 0.01 -0.00 -0.20 -0.04 3.95 3.72 2dyfA19 SER 11 HB3 -0.08 -0.22 0.08 -0.04 3.93 3.67 2dyfA19 TRP 12 H 0.49 0.02 0.10 -0.55 7.97 8.03 2dyfA19 TRP 12 HA 0.09 0.14 0.68 -0.75 4.62 4.78 2dyfA19 TRP 12 HB2 0.06 0.04 -0.03 -0.04 3.23 3.26 2dyfA19 TRP 12 HB3 0.14 -0.10 -0.11 -0.04 3.23 3.12 2dyfA19 TRP 12 HD1 -0.00 -0.22 0.05 -0.04 7.22 7.00 2dyfA19 TRP 12 HE1 -0.03 0.10 -0.05 -0.04 10.20 10.19 2dyfA19 TRP 12 HE3 0.08 -0.04 -0.52 -0.04 7.59 7.06 2dyfA19 TRP 12 HZ2 -0.04 0.08 -0.05 -0.04 7.44 7.38 2dyfA19 TRP 12 HZ3 -0.06 0.00 -0.40 -0.04 7.13 6.63 2dyfA19 TRP 12 HH2 -0.07 0.09 -0.09 -0.04 7.19 7.08 2dyfA19 THR 13 H 0.42 0.08 0.24 -0.55 8.28 8.48 2dyfA19 THR 13 HA 0.07 0.18 0.88 -0.75 4.39 4.76 2dyfA19 THR 13 HB -0.26 0.06 -0.04 -0.04 4.32 4.04 2dyfA19 THR 13 HG23 0.06 0.02 -0.22 -0.04 1.22 1.03 2dyfA19 GLU 14 H -0.06 0.19 0.06 -0.55 8.60 8.25 2dyfA19 GLU 14 HA -0.65 -0.01 0.42 -0.75 4.29 3.30 2dyfA19 GLU 14 HB2 -0.25 -0.05 0.03 -0.04 2.09 1.78 2dyfA19 GLU 14 HB3 -0.20 0.02 0.15 -0.04 1.99 1.91 2dyfA19 GLU 14 HG2 -0.39 0.15 -0.30 -0.04 2.34 1.77 2dyfA19 GLU 14 HG3 -0.88 -0.05 -0.13 -0.04 2.34 1.24 2dyfA19 HIS 15 H -0.47 0.62 0.37 -0.55 8.41 8.40 2dyfA19 HIS 15 HA -0.25 0.18 0.87 -0.75 4.63 4.68 2dyfA19 HIS 15 HB2 -1.36 0.17 0.13 -0.04 3.26 2.16 2dyfA19 HIS 15 HB3 -0.47 -0.08 0.10 -0.04 3.20 2.71 2dyfA19 HIS 15 HD2 -0.14 0.09 0.04 -0.04 6.97 6.92 2dyfA19 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA19 LYS 16 H 0.01 0.20 0.14 -0.55 8.42 8.21 2dyfA19 LYS 16 HA 0.09 0.19 1.12 -0.75 4.32 4.97 2dyfA19 LYS 16 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.76 2dyfA19 LYS 16 HB3 0.06 -0.01 0.09 -0.04 1.79 1.89 2dyfA19 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dyfA19 LYS 16 HG3 0.10 0.15 0.01 -0.04 1.46 1.68 2dyfA19 LYS 16 HD2 0.04 0.01 0.10 -0.04 1.69 1.79 2dyfA19 LYS 16 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.48 2dyfA19 LYS 16 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2dyfA19 LYS 16 HE3 0.06 0.05 -0.22 -0.04 2.99 2.84 2dyfA19 SER 17 H 0.37 0.19 -0.15 -0.55 8.46 8.33 2dyfA19 SER 17 HA 0.35 0.15 0.37 -0.75 4.49 4.61 2dyfA19 SER 17 HB2 0.36 -0.00 0.08 -0.04 3.95 4.35 2dyfA19 SER 17 HB3 0.68 0.08 0.00 -0.04 3.93 4.65 2dyfA19 PRO 18 HA 0.08 0.17 0.40 -0.51 4.44 4.58 2dyfA19 PRO 18 HB2 0.05 0.05 0.05 -0.04 2.28 2.39 2dyfA19 PRO 18 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 2dyfA19 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA19 PRO 18 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 2dyfA19 PRO 18 HD2 0.17 0.03 0.20 -0.04 3.68 4.03 2dyfA19 PRO 18 HD3 0.11 0.19 0.19 -0.04 3.65 4.10 2dyfA19 ASP 19 H 0.13 -0.10 -0.57 -0.55 8.40 7.31 2dyfA19 ASP 19 HA 0.04 0.22 0.72 -0.75 4.63 4.87 2dyfA19 ASP 19 HB2 0.05 -0.01 0.01 -0.04 2.71 2.72 2dyfA19 ASP 19 HB3 0.04 -0.10 -0.03 -0.04 2.70 2.57 2dyfA19 GLY 20 H 0.11 -0.03 -0.12 -0.55 8.43 7.85 2dyfA19 GLY 20 HA2 0.06 0.09 0.24 -0.51 4.01 3.90 2dyfA19 GLY 20 HA3 0.04 0.20 0.86 -0.51 4.01 4.60 2dyfA19 ARG 21 H 0.14 -0.21 0.06 -0.55 8.46 7.90 2dyfA19 ARG 21 HA 0.09 0.24 0.66 -0.75 4.34 4.58 2dyfA19 ARG 21 HB2 0.39 -0.03 0.07 -0.04 1.90 2.28 2dyfA19 ARG 21 HB3 0.06 0.06 0.19 -0.04 1.80 2.06 2dyfA19 ARG 21 HG2 -0.06 0.10 -0.09 -0.04 1.67 1.57 2dyfA19 ARG 21 HG3 0.01 -0.15 -0.02 -0.04 1.67 1.47 2dyfA19 ARG 21 HD2 -0.38 -0.04 -0.01 -0.04 3.22 2.75 2dyfA19 ARG 21 HD3 -0.81 0.03 0.02 -0.04 3.22 2.42 2dyfA19 THR 22 H 0.36 0.22 0.20 -0.55 8.28 8.52 2dyfA19 THR 22 HA 0.15 0.20 1.04 -0.75 4.39 5.02 2dyfA19 THR 22 HB 0.11 -0.05 0.09 -0.04 4.32 4.44 2dyfA19 THR 22 HG23 -0.22 0.02 -0.11 -0.04 1.22 0.87 2dyfA19 TYR 23 H -0.10 0.47 0.11 -0.55 8.29 8.21 2dyfA19 TYR 23 HA 0.01 0.19 1.07 -0.75 4.56 5.08 2dyfA19 TYR 23 HB2 -0.79 0.12 0.04 -0.04 3.06 2.39 2dyfA19 TYR 23 HB3 -1.21 -0.11 -0.17 -0.04 2.98 1.45 2dyfA19 TYR 23 HD2 -0.08 0.00 -0.21 -0.04 7.15 6.82 2dyfA19 TYR 23 HE2 -0.00 0.05 -0.25 -0.04 6.85 6.61 2dyfA19 TYR 24 H 0.37 0.46 0.24 -0.55 8.29 8.80 2dyfA19 TYR 24 HA 0.07 0.29 0.73 -0.75 4.56 4.90 2dyfA19 TYR 24 HB2 0.05 0.02 -0.00 -0.04 3.06 3.09 2dyfA19 TYR 24 HB3 0.27 -0.14 -0.09 -0.04 2.98 2.97 2dyfA19 TYR 24 HD2 0.03 -0.00 -0.29 -0.04 7.15 6.85 2dyfA19 TYR 24 HE2 0.01 0.06 -0.27 -0.04 6.85 6.61 2dyfA19 TYR 25 H 0.51 0.12 0.26 -0.55 8.29 8.63 2dyfA19 TYR 25 HA 0.27 0.24 0.96 -0.75 4.56 5.28 2dyfA19 TYR 25 HB2 0.19 0.04 -0.09 -0.04 3.06 3.16 2dyfA19 TYR 25 HB3 0.20 -0.02 0.15 -0.04 2.98 3.26 2dyfA19 TYR 25 HD2 0.02 -0.12 -0.35 -0.04 7.15 6.66 2dyfA19 TYR 25 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.64 2dyfA19 ASN 26 H -0.93 0.32 -0.07 -0.55 8.53 7.30 2dyfA19 ASN 26 HA -1.10 0.08 0.51 -0.75 4.76 3.49 2dyfA19 ASN 26 HB2 -3.61 0.10 0.02 -0.04 2.88 -0.64 2dyfA19 ASN 26 HB3 -1.08 -0.14 0.15 -0.04 2.79 1.68 2dyfA19 ASN 26 HD21 -0.60 0.08 -0.05 -0.04 7.03 6.41 2dyfA19 ASN 26 HD22 -0.24 0.11 -0.06 -0.04 7.74 7.51 2dyfA19 THR 27 H -0.18 0.64 0.36 -0.55 8.28 8.56 2dyfA19 THR 27 HA 0.10 0.12 0.61 -0.75 4.39 4.47 2dyfA19 THR 27 HB 0.03 -0.02 0.17 -0.04 4.32 4.47 2dyfA19 THR 27 HG23 0.10 0.06 0.04 -0.04 1.22 1.38 2dyfA19 GLU 28 H -0.29 -0.19 -0.43 -0.55 8.60 7.14 2dyfA19 GLU 28 HA -0.07 0.30 0.91 -0.75 4.29 4.67 2dyfA19 GLU 28 HB2 -0.07 0.08 -0.03 -0.04 2.09 2.04 2dyfA19 GLU 28 HB3 -0.16 -0.13 0.01 -0.04 1.99 1.66 2dyfA19 GLU 28 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 2dyfA19 GLU 28 HG3 -0.07 0.00 -0.33 -0.04 2.34 1.90 2dyfA19 THR 29 H -0.33 -0.17 -0.06 -0.55 8.28 7.18 2dyfA19 THR 29 HA -0.11 0.29 0.85 -0.75 4.39 4.66 2dyfA19 THR 29 HB -0.16 -0.06 -0.07 -0.04 4.32 3.99 2dyfA19 THR 29 HG23 -0.28 -0.02 -0.23 -0.04 1.22 0.65 2dyfA19 LYS 30 H -0.26 -0.01 -0.10 -0.55 8.42 7.49 2dyfA19 LYS 30 HA -0.23 0.17 0.42 -0.75 4.32 3.92 2dyfA19 LYS 30 HB2 -0.09 0.22 -0.06 -0.04 1.87 1.90 2dyfA19 LYS 30 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.85 2dyfA19 LYS 30 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2dyfA19 LYS 30 HG3 0.05 0.02 -0.05 -0.04 1.46 1.45 2dyfA19 LYS 30 HD2 -0.07 -0.20 -0.72 -0.04 1.69 0.66 2dyfA19 LYS 30 HD3 -0.03 0.01 -0.20 -0.04 1.68 1.42 2dyfA19 LYS 30 HE2 -0.03 0.04 -0.16 -0.04 2.99 2.80 2dyfA19 LYS 30 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.82 2dyfA19 GLN 31 H -0.89 0.10 0.22 -0.55 8.47 7.36 2dyfA19 GLN 31 HA -0.30 0.29 0.86 -0.75 4.36 4.46 2dyfA19 GLN 31 HB2 -0.50 -0.10 -0.12 -0.04 2.15 1.39 2dyfA19 GLN 31 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.94 2dyfA19 GLN 31 HG2 -0.10 0.19 -0.04 -0.04 2.40 2.40 2dyfA19 GLN 31 HG3 0.05 -0.02 -0.00 -0.04 2.39 2.38 2dyfA19 GLN 31 HE21 -0.01 -0.01 0.09 -0.04 6.97 7.00 2dyfA19 GLN 31 HE22 -0.06 0.13 0.13 -0.04 7.69 7.85 2dyfA19 SER 32 H 0.06 0.29 0.24 -0.55 8.46 8.50 2dyfA19 SER 32 HA 0.30 0.25 0.78 -0.75 4.49 5.06 2dyfA19 SER 32 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2dyfA19 SER 32 HB3 0.12 0.10 0.04 -0.04 3.93 4.15 2dyfA19 THR 33 H 0.20 0.66 0.35 -0.55 8.28 8.95 2dyfA19 THR 33 HA -0.04 0.11 0.58 -0.75 4.39 4.29 2dyfA19 THR 33 HB -0.01 0.16 -0.04 -0.04 4.32 4.39 2dyfA19 THR 33 HG23 -0.18 -0.02 -0.10 -0.04 1.22 0.88 2dyfA19 TRP 34 H 0.21 0.18 0.22 -0.55 7.97 8.02 2dyfA19 TRP 34 HA 0.22 0.23 0.97 -0.75 4.62 5.29 2dyfA19 TRP 34 HB2 0.07 -0.01 0.13 -0.04 3.23 3.37 2dyfA19 TRP 34 HB3 0.09 0.05 0.20 -0.04 3.23 3.53 2dyfA19 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA19 TRP 34 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2dyfA19 TRP 34 HE3 0.15 0.31 -0.01 -0.04 7.59 8.01 2dyfA19 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA19 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.88 2dyfA19 TRP 34 HH2 -0.01 -0.06 -0.04 -0.04 7.19 7.04 2dyfA19 GLU 35 H 0.15 -0.01 -0.05 -0.55 8.60 8.14 2dyfA19 GLU 35 HA 0.17 0.26 0.91 -0.75 4.29 4.88 2dyfA19 GLU 35 HB2 -0.06 0.05 -0.01 -0.04 2.09 2.04 2dyfA19 GLU 35 HB3 0.07 0.06 -0.04 -0.04 1.99 2.04 2dyfA19 GLU 35 HG2 0.05 -0.13 0.02 -0.04 2.34 2.24 2dyfA19 GLU 35 HG3 -0.12 -0.00 -0.16 -0.04 2.34 2.02 2dyfA19 LYS 36 H -0.14 0.18 0.07 -0.55 8.42 7.97 2dyfA19 LYS 36 HA -1.84 0.12 0.47 -0.75 4.32 2.32 2dyfA19 LYS 36 HB2 -0.15 0.07 0.03 -0.04 1.87 1.78 2dyfA19 LYS 36 HB3 -0.22 -0.01 0.07 -0.04 1.79 1.58 2dyfA19 LYS 36 HG2 -0.24 -0.12 -0.59 -0.04 1.46 0.47 2dyfA19 LYS 36 HG3 -0.55 -0.00 -0.10 -0.04 1.46 0.76 2dyfA19 LYS 36 HD2 0.19 -0.00 -0.07 -0.04 1.69 1.76 2dyfA19 LYS 36 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.57 2dyfA19 LYS 36 HE2 0.07 0.00 -0.04 -0.04 2.99 2.99 2dyfA19 LYS 36 HE3 -0.01 0.26 -0.06 -0.04 2.99 3.14 2dyfA19 PRO 37 HA -0.48 0.11 0.34 -0.51 4.44 3.90 2dyfA19 PRO 37 HB2 -0.97 0.04 -0.00 -0.04 2.28 1.31 2dyfA19 PRO 37 HB3 -1.36 0.04 0.04 -0.04 2.02 0.70 2dyfA19 PRO 37 HG2 -0.88 0.02 -0.04 -0.04 2.03 1.09 2dyfA19 PRO 37 HG3 -2.17 -0.03 -0.03 -0.04 2.03 -0.25 2dyfA19 PRO 37 HD2 -1.16 0.06 0.15 -0.04 3.68 2.68 2dyfA19 PRO 37 HD3 -1.03 0.37 0.25 -0.04 3.65 3.20 2dyfA19 ASP 38 H -0.39 0.03 -0.67 -0.55 8.40 6.82 2dyfA19 ASP 38 HA -0.13 0.21 0.73 -0.75 4.63 4.68 2dyfA19 ASP 38 HB2 -0.11 -0.05 -0.18 -0.04 2.71 2.33 2dyfA19 ASP 38 HB3 -0.08 0.00 0.11 -0.04 2.70 2.69 2dyfA19 ASP 39 H -0.14 0.24 -0.23 -0.55 8.40 7.72 2dyfA19 ASP 39 HA -0.07 0.12 0.31 -0.75 4.63 4.24 2dyfA19 ASP 39 HB2 -0.09 0.06 0.06 -0.04 2.71 2.70 2dyfA19 ASP 39 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69