============================================================================= 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 4.009 -5.161 -5.322 -99.200 -91.000 TRP6 3 1.020 3.860 -6.465 -7.282 -99.200 -91.000 HIS 6 0.900 13.008 -1.631 -10.234 -99.200 -91.000 TYR 14 0.840 10.246 -3.334 -14.689 -99.200 -91.000 TYR 15 0.840 4.441 0.543 -10.031 -99.200 -91.000 TYR 16 0.840 11.064 -8.112 -9.051 -99.200 -91.000 TRP 25 1.040 4.233 -4.077 -18.417 -99.200 -91.000 TRP6 25 1.020 6.255 -2.934 -18.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA17 GLY 10 HA2 0.21 -0.11 0.26 -0.51 4.01 3.85 2dyfA17 GLY 10 HA3 0.10 0.01 0.17 -0.51 4.01 3.79 2dyfA17 SER 11 H 0.41 0.01 0.14 -0.55 8.46 8.47 2dyfA17 SER 11 HA 0.08 0.25 0.66 -0.75 4.49 4.72 2dyfA17 SER 11 HB2 -0.00 -0.03 -0.08 -0.04 3.95 3.81 2dyfA17 SER 11 HB3 -0.07 -0.18 0.13 -0.04 3.93 3.78 2dyfA17 TRP 12 H 0.48 0.05 0.14 -0.55 7.97 8.09 2dyfA17 TRP 12 HA 0.09 0.14 0.75 -0.75 4.62 4.85 2dyfA17 TRP 12 HB2 0.07 0.08 0.00 -0.04 3.23 3.34 2dyfA17 TRP 12 HB3 0.15 -0.12 -0.09 -0.04 3.23 3.13 2dyfA17 TRP 12 HD1 -0.00 -0.22 0.09 -0.04 7.22 7.05 2dyfA17 TRP 12 HE1 -0.03 0.09 -0.03 -0.04 10.20 10.20 2dyfA17 TRP 12 HE3 0.08 -0.06 -0.48 -0.04 7.59 7.09 2dyfA17 TRP 12 HZ2 -0.04 0.07 -0.06 -0.04 7.44 7.37 2dyfA17 TRP 12 HZ3 -0.05 -0.01 -0.40 -0.04 7.13 6.62 2dyfA17 TRP 12 HH2 -0.06 0.07 -0.09 -0.04 7.19 7.07 2dyfA17 THR 13 H 0.41 0.08 0.25 -0.55 8.28 8.47 2dyfA17 THR 13 HA 0.05 0.17 0.89 -0.75 4.39 4.75 2dyfA17 THR 13 HB -0.28 0.05 -0.04 -0.04 4.32 4.01 2dyfA17 THR 13 HG23 0.06 0.01 -0.21 -0.04 1.22 1.03 2dyfA17 GLU 14 H -0.09 0.19 0.07 -0.55 8.60 8.22 2dyfA17 GLU 14 HA -0.72 0.00 0.43 -0.75 4.29 3.24 2dyfA17 GLU 14 HB2 -0.35 -0.04 0.03 -0.04 2.09 1.69 2dyfA17 GLU 14 HB3 -0.23 0.01 0.15 -0.04 1.99 1.88 2dyfA17 GLU 14 HG2 -0.37 0.12 -0.31 -0.04 2.34 1.74 2dyfA17 GLU 14 HG3 -0.92 -0.03 -0.14 -0.04 2.34 1.21 2dyfA17 HIS 15 H -0.48 0.63 0.38 -0.55 8.41 8.40 2dyfA17 HIS 15 HA -0.25 0.18 0.87 -0.75 4.63 4.67 2dyfA17 HIS 15 HB2 -1.39 0.17 0.13 -0.04 3.26 2.13 2dyfA17 HIS 15 HB3 -0.46 -0.08 0.09 -0.04 3.20 2.70 2dyfA17 HIS 15 HD2 -0.16 0.09 0.04 -0.04 6.97 6.90 2dyfA17 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA17 LYS 16 H 0.02 0.20 0.13 -0.55 8.42 8.21 2dyfA17 LYS 16 HA 0.09 0.20 1.12 -0.75 4.32 4.97 2dyfA17 LYS 16 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.76 2dyfA17 LYS 16 HB3 0.06 -0.01 0.10 -0.04 1.79 1.90 2dyfA17 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dyfA17 LYS 16 HG3 0.10 0.15 0.00 -0.04 1.46 1.67 2dyfA17 LYS 16 HD2 0.04 0.04 0.09 -0.04 1.69 1.82 2dyfA17 LYS 16 HD3 0.01 -0.09 -0.07 -0.04 1.68 1.48 2dyfA17 LYS 16 HE2 0.06 0.21 -0.18 -0.04 2.99 3.04 2dyfA17 LYS 16 HE3 0.03 -0.10 -0.09 -0.04 2.99 2.79 2dyfA17 SER 17 H 0.38 0.18 -0.14 -0.55 8.46 8.32 2dyfA17 SER 17 HA 0.34 0.15 0.36 -0.75 4.49 4.59 2dyfA17 SER 17 HB2 0.35 0.03 0.09 -0.04 3.95 4.38 2dyfA17 SER 17 HB3 0.67 0.08 0.00 -0.04 3.93 4.64 2dyfA17 PRO 18 HA 0.08 0.17 0.40 -0.51 4.44 4.58 2dyfA17 PRO 18 HB2 0.05 0.05 0.06 -0.04 2.28 2.40 2dyfA17 PRO 18 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 2dyfA17 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.09 2dyfA17 PRO 18 HG3 0.05 0.07 0.07 -0.04 2.03 2.17 2dyfA17 PRO 18 HD2 0.16 0.03 0.20 -0.04 3.68 4.03 2dyfA17 PRO 18 HD3 0.11 0.19 0.19 -0.04 3.65 4.10 2dyfA17 ASP 19 H 0.13 -0.10 -0.59 -0.55 8.40 7.28 2dyfA17 ASP 19 HA 0.04 0.22 0.73 -0.75 4.63 4.87 2dyfA17 ASP 19 HB2 0.05 -0.01 0.00 -0.04 2.71 2.72 2dyfA17 ASP 19 HB3 0.05 -0.10 -0.03 -0.04 2.70 2.58 2dyfA17 GLY 20 H 0.11 -0.00 -0.13 -0.55 8.43 7.87 2dyfA17 GLY 20 HA2 0.06 0.09 0.24 -0.51 4.01 3.90 2dyfA17 GLY 20 HA3 0.04 0.21 0.87 -0.51 4.01 4.62 2dyfA17 ARG 21 H 0.15 -0.21 0.06 -0.55 8.46 7.90 2dyfA17 ARG 21 HA 0.10 0.24 0.69 -0.75 4.34 4.61 2dyfA17 ARG 21 HB2 0.40 -0.04 0.06 -0.04 1.90 2.28 2dyfA17 ARG 21 HB3 0.07 0.05 0.19 -0.04 1.80 2.07 2dyfA17 ARG 21 HG2 -0.06 0.10 -0.09 -0.04 1.67 1.57 2dyfA17 ARG 21 HG3 0.02 -0.14 -0.05 -0.04 1.67 1.45 2dyfA17 ARG 21 HD2 -0.34 -0.04 -0.02 -0.04 3.22 2.78 2dyfA17 ARG 21 HD3 -0.79 0.03 0.01 -0.04 3.22 2.43 2dyfA17 THR 22 H 0.37 0.22 0.20 -0.55 8.28 8.52 2dyfA17 THR 22 HA 0.16 0.21 1.04 -0.75 4.39 5.05 2dyfA17 THR 22 HB 0.13 -0.04 0.10 -0.04 4.32 4.47 2dyfA17 THR 22 HG23 -0.19 0.04 -0.16 -0.04 1.22 0.87 2dyfA17 TYR 23 H -0.08 0.47 0.12 -0.55 8.29 8.26 2dyfA17 TYR 23 HA 0.04 0.20 1.09 -0.75 4.56 5.13 2dyfA17 TYR 23 HB2 -0.79 0.12 0.04 -0.04 3.06 2.39 2dyfA17 TYR 23 HB3 -1.18 -0.12 -0.16 -0.04 2.98 1.48 2dyfA17 TYR 23 HD2 -0.07 0.00 -0.20 -0.04 7.15 6.84 2dyfA17 TYR 23 HE2 -0.00 0.05 -0.24 -0.04 6.85 6.62 2dyfA17 TYR 24 H 0.39 0.47 0.25 -0.55 8.29 8.85 2dyfA17 TYR 24 HA 0.06 0.29 0.75 -0.75 4.56 4.91 2dyfA17 TYR 24 HB2 0.07 0.03 0.01 -0.04 3.06 3.13 2dyfA17 TYR 24 HB3 0.28 -0.14 -0.07 -0.04 2.98 3.01 2dyfA17 TYR 24 HD2 0.04 -0.01 -0.28 -0.04 7.15 6.86 2dyfA17 TYR 24 HE2 0.01 0.04 -0.27 -0.04 6.85 6.59 2dyfA17 TYR 25 H 0.51 0.10 0.26 -0.55 8.29 8.61 2dyfA17 TYR 25 HA 0.25 0.24 0.95 -0.75 4.56 5.24 2dyfA17 TYR 25 HB2 0.19 0.04 -0.09 -0.04 3.06 3.15 2dyfA17 TYR 25 HB3 0.19 -0.03 0.15 -0.04 2.98 3.25 2dyfA17 TYR 25 HD2 0.02 -0.12 -0.34 -0.04 7.15 6.67 2dyfA17 TYR 25 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 2dyfA17 ASN 26 H -0.94 0.30 -0.07 -0.55 8.53 7.28 2dyfA17 ASN 26 HA -1.07 0.11 0.54 -0.75 4.76 3.58 2dyfA17 ASN 26 HB2 -3.55 0.10 0.03 -0.04 2.88 -0.58 2dyfA17 ASN 26 HB3 -1.08 -0.15 0.16 -0.04 2.79 1.68 2dyfA17 ASN 26 HD21 -0.62 0.07 -0.05 -0.04 7.03 6.38 2dyfA17 ASN 26 HD22 -0.24 0.11 -0.06 -0.04 7.74 7.51 2dyfA17 THR 27 H -0.17 0.73 0.44 -0.55 8.28 8.72 2dyfA17 THR 27 HA 0.10 0.11 0.62 -0.75 4.39 4.46 2dyfA17 THR 27 HB 0.03 -0.02 0.17 -0.04 4.32 4.46 2dyfA17 THR 27 HG23 0.10 0.06 0.05 -0.04 1.22 1.38 2dyfA17 GLU 28 H -0.28 -0.16 -0.39 -0.55 8.60 7.22 2dyfA17 GLU 28 HA -0.07 0.28 0.91 -0.75 4.29 4.65 2dyfA17 GLU 28 HB2 -0.07 0.08 -0.00 -0.04 2.09 2.06 2dyfA17 GLU 28 HB3 -0.16 -0.11 0.02 -0.04 1.99 1.70 2dyfA17 GLU 28 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 2dyfA17 GLU 28 HG3 -0.07 0.00 -0.31 -0.04 2.34 1.92 2dyfA17 THR 29 H -0.32 -0.15 -0.06 -0.55 8.28 7.20 2dyfA17 THR 29 HA -0.11 0.28 0.85 -0.75 4.39 4.65 2dyfA17 THR 29 HB -0.16 -0.05 -0.08 -0.04 4.32 3.99 2dyfA17 THR 29 HG23 -0.28 -0.02 -0.23 -0.04 1.22 0.65 2dyfA17 LYS 30 H -0.26 0.00 -0.09 -0.55 8.42 7.52 2dyfA17 LYS 30 HA -0.22 0.16 0.43 -0.75 4.32 3.93 2dyfA17 LYS 30 HB2 -0.09 0.22 0.03 -0.04 1.87 2.00 2dyfA17 LYS 30 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 2dyfA17 LYS 30 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dyfA17 LYS 30 HG3 0.04 0.03 -0.07 -0.04 1.46 1.41 2dyfA17 LYS 30 HD2 -0.07 -0.19 -0.69 -0.04 1.69 0.70 2dyfA17 LYS 30 HD3 -0.04 0.02 -0.23 -0.04 1.68 1.40 2dyfA17 LYS 30 HE2 -0.01 0.05 -0.18 -0.04 2.99 2.80 2dyfA17 LYS 30 HE3 -0.03 0.04 -0.14 -0.04 2.99 2.83 2dyfA17 GLN 31 H -0.89 0.12 0.23 -0.55 8.47 7.38 2dyfA17 GLN 31 HA -0.31 0.29 0.87 -0.75 4.36 4.46 2dyfA17 GLN 31 HB2 -0.51 -0.09 -0.12 -0.04 2.15 1.39 2dyfA17 GLN 31 HB3 -0.18 -0.02 0.06 -0.04 2.02 1.83 2dyfA17 GLN 31 HG2 -0.05 0.04 0.16 -0.04 2.40 2.50 2dyfA17 GLN 31 HG3 -0.09 0.10 -0.07 -0.04 2.39 2.29 2dyfA17 GLN 31 HE21 0.13 0.04 0.14 -0.04 6.97 7.24 2dyfA17 GLN 31 HE22 0.18 -0.02 0.04 -0.04 7.69 7.85 2dyfA17 SER 32 H 0.04 0.29 0.24 -0.55 8.46 8.48 2dyfA17 SER 32 HA 0.28 0.24 0.78 -0.75 4.49 5.04 2dyfA17 SER 32 HB2 0.02 0.00 0.06 -0.04 3.95 4.00 2dyfA17 SER 32 HB3 0.13 0.10 0.04 -0.04 3.93 4.17 2dyfA17 THR 33 H 0.21 0.67 0.35 -0.55 8.28 8.96 2dyfA17 THR 33 HA -0.03 0.11 0.58 -0.75 4.39 4.29 2dyfA17 THR 33 HB 0.01 0.16 -0.05 -0.04 4.32 4.41 2dyfA17 THR 33 HG23 -0.18 -0.01 -0.10 -0.04 1.22 0.89 2dyfA17 TRP 34 H 0.21 0.17 0.22 -0.55 7.97 8.02 2dyfA17 TRP 34 HA 0.23 0.23 0.98 -0.75 4.62 5.30 2dyfA17 TRP 34 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2dyfA17 TRP 34 HB3 0.09 0.04 0.20 -0.04 3.23 3.53 2dyfA17 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA17 TRP 34 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2dyfA17 TRP 34 HE3 0.16 0.31 -0.01 -0.04 7.59 8.00 2dyfA17 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA17 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.89 2dyfA17 TRP 34 HH2 -0.01 -0.06 -0.04 -0.04 7.19 7.04 2dyfA17 GLU 35 H 0.13 -0.01 -0.04 -0.55 8.60 8.13 2dyfA17 GLU 35 HA 0.15 0.26 0.93 -0.75 4.29 4.87 2dyfA17 GLU 35 HB2 -0.07 0.04 0.00 -0.04 2.09 2.02 2dyfA17 GLU 35 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 2dyfA17 GLU 35 HG2 0.04 -0.14 0.05 -0.04 2.34 2.25 2dyfA17 GLU 35 HG3 -0.14 0.01 -0.14 -0.04 2.34 2.03 2dyfA17 LYS 36 H -0.15 0.15 0.09 -0.55 8.42 7.97 2dyfA17 LYS 36 HA -2.02 0.13 0.47 -0.75 4.32 2.15 2dyfA17 LYS 36 HB2 -0.09 0.03 0.08 -0.04 1.87 1.85 2dyfA17 LYS 36 HB3 -0.22 -0.05 0.13 -0.04 1.79 1.61 2dyfA17 LYS 36 HG2 -0.51 0.05 -0.13 -0.04 1.46 0.83 2dyfA17 LYS 36 HG3 0.07 0.02 -0.06 -0.04 1.46 1.45 2dyfA17 LYS 36 HD2 -0.09 -0.04 -0.06 -0.04 1.69 1.46 2dyfA17 LYS 36 HD3 -0.16 -0.00 -0.28 -0.04 1.68 1.19 2dyfA17 LYS 36 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.87 2dyfA17 LYS 36 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 2dyfA17 PRO 37 HA -0.54 0.08 0.31 -0.51 4.44 3.78 2dyfA17 PRO 37 HB2 -1.19 0.05 0.15 -0.04 2.28 1.25 2dyfA17 PRO 37 HB3 -1.60 0.02 0.03 -0.04 2.02 0.43 2dyfA17 PRO 37 HG2 -0.72 0.01 0.06 -0.04 2.03 1.33 2dyfA17 PRO 37 HG3 -1.59 -0.06 -0.01 -0.04 2.03 0.34 2dyfA17 PRO 37 HD2 -1.36 0.04 0.12 -0.04 3.68 2.44 2dyfA17 PRO 37 HD3 -1.08 0.36 0.26 -0.04 3.65 3.15 2dyfA17 ASP 38 H -0.26 0.36 0.27 -0.55 8.40 8.21 2dyfA17 ASP 38 HA -0.13 0.21 0.89 -0.75 4.63 4.85 2dyfA17 ASP 38 HB2 -0.12 0.01 -0.14 -0.04 2.71 2.43 2dyfA17 ASP 38 HB3 -0.13 -0.03 0.01 -0.04 2.70 2.51 2dyfA17 ASP 39 H -0.12 0.04 0.10 -0.55 8.40 7.88 2dyfA17 ASP 39 HA -0.06 0.15 0.28 -0.75 4.63 4.26 2dyfA17 ASP 39 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.70 2dyfA17 ASP 39 HB3 -0.05 0.04 0.08 -0.04 2.70 2.73