============================================================================= 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 2.233 -3.959 -5.138 -99.200 -91.000 TRP6 3 1.020 2.782 -5.433 -6.896 -99.200 -91.000 HIS 6 0.900 11.071 1.251 -8.769 -99.200 -91.000 TYR 14 0.840 9.696 -1.558 -13.406 -99.200 -91.000 TYR 15 0.840 2.357 1.236 -10.448 -99.200 -91.000 TYR 16 0.840 10.358 -5.437 -7.078 -99.200 -91.000 TRP 25 1.040 4.882 -4.065 -18.008 -99.200 -91.000 TRP6 25 1.020 6.647 -2.512 -18.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA6 GLY 10 HA2 0.13 -0.07 0.13 -0.51 4.01 3.69 2dyfA6 GLY 10 HA3 0.09 0.05 0.18 -0.51 4.01 3.83 2dyfA6 SER 11 H 0.40 0.07 0.12 -0.55 8.46 8.50 2dyfA6 SER 11 HA 0.08 0.23 0.66 -0.75 4.49 4.71 2dyfA6 SER 11 HB2 0.02 0.02 -0.18 -0.04 3.95 3.77 2dyfA6 SER 11 HB3 -0.07 -0.22 0.07 -0.04 3.93 3.66 2dyfA6 TRP 12 H 0.50 0.02 0.13 -0.55 7.97 8.07 2dyfA6 TRP 12 HA 0.09 0.12 0.69 -0.75 4.62 4.77 2dyfA6 TRP 12 HB2 0.07 0.03 0.01 -0.04 3.23 3.31 2dyfA6 TRP 12 HB3 0.15 -0.10 -0.09 -0.04 3.23 3.15 2dyfA6 TRP 12 HD1 -0.00 -0.14 0.07 -0.04 7.22 7.11 2dyfA6 TRP 12 HE1 -0.03 0.12 -0.05 -0.04 10.20 10.21 2dyfA6 TRP 12 HE3 0.08 -0.04 -0.50 -0.04 7.59 7.09 2dyfA6 TRP 12 HZ2 -0.04 0.08 -0.06 -0.04 7.44 7.37 2dyfA6 TRP 12 HZ3 -0.05 0.00 -0.40 -0.04 7.13 6.64 2dyfA6 TRP 12 HH2 -0.07 0.08 -0.09 -0.04 7.19 7.08 2dyfA6 THR 13 H 0.42 0.08 0.26 -0.55 8.28 8.48 2dyfA6 THR 13 HA 0.06 0.18 0.89 -0.75 4.39 4.77 2dyfA6 THR 13 HB -0.25 0.05 -0.03 -0.04 4.32 4.05 2dyfA6 THR 13 HG23 0.06 0.01 -0.21 -0.04 1.22 1.05 2dyfA6 GLU 14 H -0.08 0.19 0.08 -0.55 8.60 8.25 2dyfA6 GLU 14 HA -0.70 0.00 0.44 -0.75 4.29 3.28 2dyfA6 GLU 14 HB2 -0.32 -0.05 0.04 -0.04 2.09 1.72 2dyfA6 GLU 14 HB3 -0.23 0.01 0.15 -0.04 1.99 1.88 2dyfA6 GLU 14 HG2 -0.42 0.16 -0.29 -0.04 2.34 1.75 2dyfA6 GLU 14 HG3 -0.91 -0.04 -0.13 -0.04 2.34 1.22 2dyfA6 HIS 15 H -0.49 0.63 0.37 -0.55 8.41 8.38 2dyfA6 HIS 15 HA -0.25 0.18 0.90 -0.75 4.63 4.70 2dyfA6 HIS 15 HB2 -1.35 0.16 0.12 -0.04 3.26 2.16 2dyfA6 HIS 15 HB3 -0.45 -0.07 0.11 -0.04 3.20 2.74 2dyfA6 HIS 15 HD2 -0.14 0.10 0.03 -0.04 6.97 6.91 2dyfA6 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.56 2dyfA6 LYS 16 H 0.01 0.20 0.16 -0.55 8.42 8.23 2dyfA6 LYS 16 HA 0.09 0.21 1.12 -0.75 4.32 4.98 2dyfA6 LYS 16 HB2 0.01 -0.05 -0.01 -0.04 1.87 1.78 2dyfA6 LYS 16 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 2dyfA6 LYS 16 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.38 2dyfA6 LYS 16 HG3 0.10 0.13 0.05 -0.04 1.46 1.70 2dyfA6 LYS 16 HD2 0.04 0.05 0.10 -0.04 1.69 1.85 2dyfA6 LYS 16 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.49 2dyfA6 LYS 16 HE2 0.06 0.10 -0.15 -0.04 2.99 2.96 2dyfA6 LYS 16 HE3 0.04 -0.08 -0.12 -0.04 2.99 2.79 2dyfA6 SER 17 H 0.36 0.23 -0.11 -0.55 8.46 8.40 2dyfA6 SER 17 HA 0.34 0.18 0.43 -0.75 4.49 4.69 2dyfA6 SER 17 HB2 0.36 0.00 0.09 -0.04 3.95 4.36 2dyfA6 SER 17 HB3 0.68 0.09 0.00 -0.04 3.93 4.66 2dyfA6 PRO 18 HA 0.08 0.16 0.39 -0.51 4.44 4.56 2dyfA6 PRO 18 HB2 0.05 0.05 0.05 -0.04 2.28 2.39 2dyfA6 PRO 18 HB3 0.06 0.06 0.12 -0.04 2.02 2.21 2dyfA6 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA6 PRO 18 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 2dyfA6 PRO 18 HD2 0.17 0.03 0.20 -0.04 3.68 4.04 2dyfA6 PRO 18 HD3 0.11 0.20 0.19 -0.04 3.65 4.12 2dyfA6 ASP 19 H 0.13 -0.10 -0.57 -0.55 8.40 7.31 2dyfA6 ASP 19 HA 0.04 0.22 0.73 -0.75 4.63 4.87 2dyfA6 ASP 19 HB2 0.05 -0.02 0.01 -0.04 2.71 2.71 2dyfA6 ASP 19 HB3 0.03 -0.07 -0.05 -0.04 2.70 2.57 2dyfA6 GLY 20 H 0.11 -0.05 -0.11 -0.55 8.43 7.84 2dyfA6 GLY 20 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2dyfA6 GLY 20 HA3 0.04 0.21 0.89 -0.51 4.01 4.65 2dyfA6 ARG 21 H 0.15 -0.22 0.08 -0.55 8.46 7.92 2dyfA6 ARG 21 HA 0.09 0.27 0.76 -0.75 4.34 4.71 2dyfA6 ARG 21 HB2 0.39 -0.03 0.07 -0.04 1.90 2.29 2dyfA6 ARG 21 HB3 0.06 0.06 0.19 -0.04 1.80 2.07 2dyfA6 ARG 21 HG2 -0.06 0.11 -0.13 -0.04 1.67 1.54 2dyfA6 ARG 21 HG3 0.01 -0.16 -0.06 -0.04 1.67 1.42 2dyfA6 ARG 21 HD2 -0.39 -0.04 -0.02 -0.04 3.22 2.73 2dyfA6 ARG 21 HD3 -0.82 0.03 0.01 -0.04 3.22 2.40 2dyfA6 THR 22 H 0.37 0.23 0.19 -0.55 8.28 8.52 2dyfA6 THR 22 HA 0.15 0.22 1.04 -0.75 4.39 5.05 2dyfA6 THR 22 HB 0.12 -0.04 0.10 -0.04 4.32 4.46 2dyfA6 THR 22 HG23 -0.20 0.04 -0.16 -0.04 1.22 0.86 2dyfA6 TYR 23 H -0.09 0.50 0.13 -0.55 8.29 8.27 2dyfA6 TYR 23 HA 0.03 0.20 1.09 -0.75 4.56 5.13 2dyfA6 TYR 23 HB2 -0.79 0.11 0.03 -0.04 3.06 2.36 2dyfA6 TYR 23 HB3 -1.19 -0.12 -0.17 -0.04 2.98 1.46 2dyfA6 TYR 23 HD2 -0.07 0.01 -0.23 -0.04 7.15 6.81 2dyfA6 TYR 23 HE2 0.00 0.07 -0.25 -0.04 6.85 6.63 2dyfA6 TYR 24 H 0.38 0.48 0.25 -0.55 8.29 8.85 2dyfA6 TYR 24 HA 0.07 0.29 0.75 -0.75 4.56 4.91 2dyfA6 TYR 24 HB2 0.07 0.03 0.02 -0.04 3.06 3.13 2dyfA6 TYR 24 HB3 0.28 -0.14 -0.07 -0.04 2.98 3.01 2dyfA6 TYR 24 HD2 0.04 0.02 -0.27 -0.04 7.15 6.90 2dyfA6 TYR 24 HE2 0.01 0.02 -0.27 -0.04 6.85 6.56 2dyfA6 TYR 25 H 0.51 0.12 0.27 -0.55 8.29 8.63 2dyfA6 TYR 25 HA 0.26 0.24 0.95 -0.75 4.56 5.25 2dyfA6 TYR 25 HB2 0.19 0.04 -0.09 -0.04 3.06 3.17 2dyfA6 TYR 25 HB3 0.19 -0.03 0.15 -0.04 2.98 3.25 2dyfA6 TYR 25 HD2 0.02 -0.12 -0.34 -0.04 7.15 6.67 2dyfA6 TYR 25 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.64 2dyfA6 ASN 26 H -0.95 0.30 -0.08 -0.55 8.53 7.26 2dyfA6 ASN 26 HA -1.12 0.08 0.51 -0.75 4.76 3.48 2dyfA6 ASN 26 HB2 -3.57 0.10 0.03 -0.04 2.88 -0.60 2dyfA6 ASN 26 HB3 -1.09 -0.14 0.16 -0.04 2.79 1.68 2dyfA6 ASN 26 HD21 -0.59 0.07 -0.05 -0.04 7.03 6.42 2dyfA6 ASN 26 HD22 -0.23 0.12 -0.06 -0.04 7.74 7.52 2dyfA6 THR 27 H -0.18 0.63 0.36 -0.55 8.28 8.54 2dyfA6 THR 27 HA 0.10 0.12 0.60 -0.75 4.39 4.45 2dyfA6 THR 27 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 2dyfA6 THR 27 HG23 0.10 0.06 0.05 -0.04 1.22 1.39 2dyfA6 GLU 28 H -0.29 -0.17 -0.44 -0.55 8.60 7.16 2dyfA6 GLU 28 HA -0.07 0.29 0.90 -0.75 4.29 4.65 2dyfA6 GLU 28 HB2 -0.07 0.07 -0.02 -0.04 2.09 2.03 2dyfA6 GLU 28 HB3 -0.16 -0.11 0.01 -0.04 1.99 1.68 2dyfA6 GLU 28 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 2dyfA6 GLU 28 HG3 -0.07 0.01 -0.31 -0.04 2.34 1.94 2dyfA6 THR 29 H -0.33 -0.15 -0.06 -0.55 8.28 7.18 2dyfA6 THR 29 HA -0.11 0.28 0.84 -0.75 4.39 4.65 2dyfA6 THR 29 HB -0.15 -0.05 -0.08 -0.04 4.32 4.00 2dyfA6 THR 29 HG23 -0.28 -0.02 -0.23 -0.04 1.22 0.65 2dyfA6 LYS 30 H -0.26 0.00 -0.10 -0.55 8.42 7.51 2dyfA6 LYS 30 HA -0.23 0.16 0.42 -0.75 4.32 3.92 2dyfA6 LYS 30 HB2 -0.09 0.22 0.06 -0.04 1.87 2.02 2dyfA6 LYS 30 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 2dyfA6 LYS 30 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.36 2dyfA6 LYS 30 HG3 0.03 0.02 -0.08 -0.04 1.46 1.39 2dyfA6 LYS 30 HD2 -0.07 -0.19 -0.70 -0.04 1.69 0.68 2dyfA6 LYS 30 HD3 -0.04 0.03 -0.24 -0.04 1.68 1.39 2dyfA6 LYS 30 HE2 -0.01 0.01 -0.13 -0.04 2.99 2.82 2dyfA6 LYS 30 HE3 -0.03 0.09 -0.18 -0.04 2.99 2.83 2dyfA6 GLN 31 H -0.90 0.10 0.22 -0.55 8.47 7.35 2dyfA6 GLN 31 HA -0.31 0.30 0.87 -0.75 4.36 4.46 2dyfA6 GLN 31 HB2 -0.50 -0.08 -0.13 -0.04 2.15 1.40 2dyfA6 GLN 31 HB3 -0.18 -0.03 0.06 -0.04 2.02 1.83 2dyfA6 GLN 31 HG2 -0.06 0.05 0.16 -0.04 2.40 2.51 2dyfA6 GLN 31 HG3 -0.09 0.09 -0.06 -0.04 2.39 2.29 2dyfA6 GLN 31 HE21 0.11 0.03 0.16 -0.04 6.97 7.22 2dyfA6 GLN 31 HE22 0.17 -0.01 0.06 -0.04 7.69 7.86 2dyfA6 SER 32 H 0.04 0.29 0.24 -0.55 8.46 8.48 2dyfA6 SER 32 HA 0.28 0.25 0.78 -0.75 4.49 5.05 2dyfA6 SER 32 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2dyfA6 SER 32 HB3 0.13 0.10 0.04 -0.04 3.93 4.16 2dyfA6 THR 33 H 0.21 0.66 0.35 -0.55 8.28 8.95 2dyfA6 THR 33 HA -0.03 0.11 0.57 -0.75 4.39 4.28 2dyfA6 THR 33 HB 0.01 0.16 -0.05 -0.04 4.32 4.40 2dyfA6 THR 33 HG23 -0.19 -0.00 -0.09 -0.04 1.22 0.90 2dyfA6 TRP 34 H 0.20 0.17 0.21 -0.55 7.97 8.02 2dyfA6 TRP 34 HA 0.23 0.23 0.97 -0.75 4.62 5.29 2dyfA6 TRP 34 HB2 0.07 -0.01 0.12 -0.04 3.23 3.37 2dyfA6 TRP 34 HB3 0.09 0.04 0.20 -0.04 3.23 3.52 2dyfA6 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA6 TRP 34 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2dyfA6 TRP 34 HE3 0.16 0.30 -0.02 -0.04 7.59 7.99 2dyfA6 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA6 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.89 2dyfA6 TRP 34 HH2 -0.00 -0.07 -0.04 -0.04 7.19 7.04 2dyfA6 GLU 35 H 0.14 -0.02 -0.05 -0.55 8.60 8.12 2dyfA6 GLU 35 HA 0.15 0.25 0.91 -0.75 4.29 4.85 2dyfA6 GLU 35 HB2 -0.07 0.09 -0.02 -0.04 2.09 2.04 2dyfA6 GLU 35 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 2dyfA6 GLU 35 HG2 0.05 -0.17 0.04 -0.04 2.34 2.22 2dyfA6 GLU 35 HG3 -0.14 0.02 -0.15 -0.04 2.34 2.02 2dyfA6 LYS 36 H -0.14 0.17 0.06 -0.55 8.42 7.94 2dyfA6 LYS 36 HA -1.98 0.07 0.44 -0.75 4.32 2.10 2dyfA6 LYS 36 HB2 -0.11 0.02 0.03 -0.04 1.87 1.78 2dyfA6 LYS 36 HB3 -0.22 0.06 0.04 -0.04 1.79 1.62 2dyfA6 LYS 36 HG2 -0.46 -0.12 -0.30 -0.04 1.46 0.54 2dyfA6 LYS 36 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.30 2dyfA6 LYS 36 HD2 -0.10 0.03 -0.16 -0.04 1.69 1.41 2dyfA6 LYS 36 HD3 -0.10 0.20 -0.53 -0.04 1.68 1.21 2dyfA6 LYS 36 HE2 0.07 -0.10 -0.07 -0.04 2.99 2.85 2dyfA6 LYS 36 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 2dyfA6 PRO 37 HA -0.55 0.11 0.37 -0.51 4.44 3.86 2dyfA6 PRO 37 HB2 -1.25 0.06 -0.05 -0.04 2.28 1.00 2dyfA6 PRO 37 HB3 -1.67 0.04 0.02 -0.04 2.02 0.37 2dyfA6 PRO 37 HG2 -0.71 -0.11 0.09 -0.04 2.03 1.25 2dyfA6 PRO 37 HG3 -1.50 -0.02 -0.01 -0.04 2.03 0.46 2dyfA6 PRO 37 HD2 -1.37 0.04 0.15 -0.04 3.68 2.45 2dyfA6 PRO 37 HD3 -1.06 0.40 0.26 -0.04 3.65 3.20 2dyfA6 ASP 38 H -0.40 -0.00 -0.09 -0.55 8.40 7.36 2dyfA6 ASP 38 HA -0.14 0.24 0.72 -0.75 4.63 4.69 2dyfA6 ASP 38 HB2 -0.08 0.04 -0.19 -0.04 2.71 2.43 2dyfA6 ASP 38 HB3 -0.01 -0.11 0.07 -0.04 2.70 2.61 2dyfA6 ASP 39 H -0.04 0.13 0.01 -0.55 8.40 7.95 2dyfA6 ASP 39 HA 0.00 0.26 0.53 -0.75 4.63 4.68 2dyfA6 ASP 39 HB2 0.02 0.09 -0.23 -0.04 2.71 2.55 2dyfA6 ASP 39 HB3 0.05 0.01 -0.02 -0.04 2.70 2.70