============================================================================= 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 4.285 -3.607 -5.986 -99.200 -91.000 TRP6 3 1.020 4.045 -5.051 -7.836 -99.200 -91.000 HIS 6 0.900 13.244 -0.802 -11.409 -99.200 -91.000 TYR 14 0.840 10.271 -2.750 -15.643 -99.200 -91.000 TYR 15 0.840 4.762 1.717 -11.123 -99.200 -91.000 TYR 16 0.840 11.125 -7.067 -9.638 -99.200 -91.000 TRP 25 1.040 4.124 -3.516 -19.109 -99.200 -91.000 TRP6 25 1.020 6.171 -2.484 -19.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA9 GLY 10 HA2 0.12 0.01 0.15 -0.51 4.01 3.78 2dyfA9 GLY 10 HA3 0.09 0.02 0.19 -0.51 4.01 3.80 2dyfA9 SER 11 H 0.40 0.12 0.12 -0.55 8.46 8.56 2dyfA9 SER 11 HA 0.08 0.22 0.66 -0.75 4.49 4.70 2dyfA9 SER 11 HB2 0.01 0.01 -0.14 -0.04 3.95 3.79 2dyfA9 SER 11 HB3 -0.07 -0.21 0.10 -0.04 3.93 3.70 2dyfA9 TRP 12 H 0.49 0.09 0.12 -0.55 7.97 8.13 2dyfA9 TRP 12 HA 0.09 0.12 0.69 -0.75 4.62 4.77 2dyfA9 TRP 12 HB2 0.07 0.08 -0.00 -0.04 3.23 3.34 2dyfA9 TRP 12 HB3 0.14 -0.13 -0.09 -0.04 3.23 3.11 2dyfA9 TRP 12 HD1 -0.00 -0.09 0.08 -0.04 7.22 7.17 2dyfA9 TRP 12 HE1 -0.03 0.10 -0.05 -0.04 10.20 10.19 2dyfA9 TRP 12 HE3 0.08 -0.05 -0.50 -0.04 7.59 7.08 2dyfA9 TRP 12 HZ2 -0.05 0.07 -0.06 -0.04 7.44 7.36 2dyfA9 TRP 12 HZ3 -0.05 -0.01 -0.41 -0.04 7.13 6.62 2dyfA9 TRP 12 HH2 -0.07 0.07 -0.09 -0.04 7.19 7.07 2dyfA9 THR 13 H 0.42 0.08 0.25 -0.55 8.28 8.48 2dyfA9 THR 13 HA 0.07 0.17 0.89 -0.75 4.39 4.76 2dyfA9 THR 13 HB -0.25 0.05 -0.04 -0.04 4.32 4.04 2dyfA9 THR 13 HG23 0.06 0.02 -0.22 -0.04 1.22 1.04 2dyfA9 GLU 14 H -0.06 0.19 0.07 -0.55 8.60 8.25 2dyfA9 GLU 14 HA -0.68 -0.00 0.43 -0.75 4.29 3.28 2dyfA9 GLU 14 HB2 -0.29 -0.04 0.03 -0.04 2.09 1.75 2dyfA9 GLU 14 HB3 -0.21 0.01 0.14 -0.04 1.99 1.89 2dyfA9 GLU 14 HG2 -0.33 0.08 -0.26 -0.04 2.34 1.79 2dyfA9 GLU 14 HG3 -0.90 -0.02 -0.14 -0.04 2.34 1.23 2dyfA9 HIS 15 H -0.47 0.62 0.36 -0.55 8.41 8.37 2dyfA9 HIS 15 HA -0.25 0.18 0.88 -0.75 4.63 4.69 2dyfA9 HIS 15 HB2 -1.38 0.18 0.13 -0.04 3.26 2.15 2dyfA9 HIS 15 HB3 -0.48 -0.09 0.10 -0.04 3.20 2.70 2dyfA9 HIS 15 HD2 -0.14 0.11 0.04 -0.04 6.97 6.92 2dyfA9 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA9 LYS 16 H 0.01 0.20 0.14 -0.55 8.42 8.21 2dyfA9 LYS 16 HA 0.09 0.20 1.12 -0.75 4.32 4.97 2dyfA9 LYS 16 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 2dyfA9 LYS 16 HB3 0.06 -0.01 0.09 -0.04 1.79 1.89 2dyfA9 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dyfA9 LYS 16 HG3 0.10 0.15 0.00 -0.04 1.46 1.67 2dyfA9 LYS 16 HD2 0.04 0.01 0.10 -0.04 1.69 1.80 2dyfA9 LYS 16 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.48 2dyfA9 LYS 16 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2dyfA9 LYS 16 HE3 0.07 0.05 -0.22 -0.04 2.99 2.84 2dyfA9 SER 17 H 0.37 0.19 -0.15 -0.55 8.46 8.33 2dyfA9 SER 17 HA 0.35 0.15 0.37 -0.75 4.49 4.61 2dyfA9 SER 17 HB2 0.36 0.01 0.09 -0.04 3.95 4.36 2dyfA9 SER 17 HB3 0.69 0.08 0.00 -0.04 3.93 4.66 2dyfA9 PRO 18 HA 0.08 0.17 0.40 -0.51 4.44 4.58 2dyfA9 PRO 18 HB2 0.05 0.05 0.06 -0.04 2.28 2.39 2dyfA9 PRO 18 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 2dyfA9 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA9 PRO 18 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 2dyfA9 PRO 18 HD2 0.17 0.03 0.20 -0.04 3.68 4.03 2dyfA9 PRO 18 HD3 0.11 0.20 0.19 -0.04 3.65 4.10 2dyfA9 ASP 19 H 0.13 -0.11 -0.58 -0.55 8.40 7.30 2dyfA9 ASP 19 HA 0.04 0.22 0.73 -0.75 4.63 4.87 2dyfA9 ASP 19 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 2dyfA9 ASP 19 HB3 0.04 -0.09 -0.04 -0.04 2.70 2.57 2dyfA9 GLY 20 H 0.11 -0.03 -0.12 -0.55 8.43 7.85 2dyfA9 GLY 20 HA2 0.06 0.09 0.24 -0.51 4.01 3.90 2dyfA9 GLY 20 HA3 0.04 0.20 0.85 -0.51 4.01 4.60 2dyfA9 ARG 21 H 0.14 -0.21 0.06 -0.55 8.46 7.90 2dyfA9 ARG 21 HA 0.10 0.24 0.66 -0.75 4.34 4.58 2dyfA9 ARG 21 HB2 0.38 -0.04 0.07 -0.04 1.90 2.27 2dyfA9 ARG 21 HB3 0.06 0.05 0.19 -0.04 1.80 2.07 2dyfA9 ARG 21 HG2 -0.07 0.10 -0.08 -0.04 1.67 1.58 2dyfA9 ARG 21 HG3 0.01 -0.15 -0.03 -0.04 1.67 1.46 2dyfA9 ARG 21 HD2 -0.36 -0.04 -0.01 -0.04 3.22 2.76 2dyfA9 ARG 21 HD3 -0.81 0.03 0.02 -0.04 3.22 2.42 2dyfA9 THR 22 H 0.37 0.22 0.20 -0.55 8.28 8.52 2dyfA9 THR 22 HA 0.15 0.20 1.04 -0.75 4.39 5.03 2dyfA9 THR 22 HB 0.11 -0.05 0.10 -0.04 4.32 4.44 2dyfA9 THR 22 HG23 -0.21 0.02 -0.11 -0.04 1.22 0.89 2dyfA9 TYR 23 H -0.10 0.46 0.10 -0.55 8.29 8.20 2dyfA9 TYR 23 HA 0.02 0.20 1.08 -0.75 4.56 5.10 2dyfA9 TYR 23 HB2 -0.80 0.10 0.03 -0.04 3.06 2.35 2dyfA9 TYR 23 HB3 -1.22 -0.11 -0.17 -0.04 2.98 1.43 2dyfA9 TYR 23 HD2 -0.08 0.01 -0.21 -0.04 7.15 6.82 2dyfA9 TYR 23 HE2 -0.01 0.05 -0.24 -0.04 6.85 6.61 2dyfA9 TYR 24 H 0.37 0.49 0.27 -0.55 8.29 8.87 2dyfA9 TYR 24 HA 0.07 0.28 0.74 -0.75 4.56 4.91 2dyfA9 TYR 24 HB2 0.07 0.02 0.02 -0.04 3.06 3.12 2dyfA9 TYR 24 HB3 0.28 -0.13 -0.07 -0.04 2.98 3.02 2dyfA9 TYR 24 HD2 0.04 -0.00 -0.27 -0.04 7.15 6.87 2dyfA9 TYR 24 HE2 0.01 0.04 -0.27 -0.04 6.85 6.58 2dyfA9 TYR 25 H 0.52 0.11 0.26 -0.55 8.29 8.63 2dyfA9 TYR 25 HA 0.26 0.24 0.96 -0.75 4.56 5.26 2dyfA9 TYR 25 HB2 0.18 0.03 -0.09 -0.04 3.06 3.14 2dyfA9 TYR 25 HB3 0.19 -0.03 0.15 -0.04 2.98 3.25 2dyfA9 TYR 25 HD2 0.02 -0.11 -0.34 -0.04 7.15 6.68 2dyfA9 TYR 25 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 2dyfA9 ASN 26 H -0.95 0.31 -0.07 -0.55 8.53 7.27 2dyfA9 ASN 26 HA -1.10 0.10 0.51 -0.75 4.76 3.53 2dyfA9 ASN 26 HB2 -3.57 0.10 0.03 -0.04 2.88 -0.61 2dyfA9 ASN 26 HB3 -1.09 -0.15 0.16 -0.04 2.79 1.67 2dyfA9 ASN 26 HD21 -0.60 0.06 -0.06 -0.04 7.03 6.39 2dyfA9 ASN 26 HD22 -0.24 0.12 -0.06 -0.04 7.74 7.51 2dyfA9 THR 27 H -0.18 0.66 0.38 -0.55 8.28 8.59 2dyfA9 THR 27 HA 0.10 0.11 0.61 -0.75 4.39 4.45 2dyfA9 THR 27 HB 0.03 -0.02 0.17 -0.04 4.32 4.46 2dyfA9 THR 27 HG23 0.10 0.06 0.04 -0.04 1.22 1.39 2dyfA9 GLU 28 H -0.29 -0.16 -0.43 -0.55 8.60 7.17 2dyfA9 GLU 28 HA -0.07 0.28 0.90 -0.75 4.29 4.65 2dyfA9 GLU 28 HB2 -0.15 -0.10 0.02 -0.04 2.09 1.81 2dyfA9 GLU 28 HB3 -0.09 0.04 -0.10 -0.04 1.99 1.80 2dyfA9 GLU 28 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 2dyfA9 GLU 28 HG3 -0.04 0.03 -0.08 -0.04 2.34 2.21 2dyfA9 THR 29 H -0.33 -0.15 -0.06 -0.55 8.28 7.19 2dyfA9 THR 29 HA -0.11 0.28 0.84 -0.75 4.39 4.65 2dyfA9 THR 29 HB -0.16 -0.04 -0.08 -0.04 4.32 3.99 2dyfA9 THR 29 HG23 -0.28 -0.02 -0.23 -0.04 1.22 0.65 2dyfA9 LYS 30 H -0.26 0.01 -0.09 -0.55 8.42 7.52 2dyfA9 LYS 30 HA -0.24 0.16 0.42 -0.75 4.32 3.91 2dyfA9 LYS 30 HB2 -0.09 0.22 0.04 -0.04 1.87 2.00 2dyfA9 LYS 30 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 2dyfA9 LYS 30 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dyfA9 LYS 30 HG3 0.03 0.03 -0.08 -0.04 1.46 1.40 2dyfA9 LYS 30 HD2 -0.07 -0.19 -0.70 -0.04 1.69 0.69 2dyfA9 LYS 30 HD3 -0.04 0.03 -0.24 -0.04 1.68 1.39 2dyfA9 LYS 30 HE2 -0.01 0.02 -0.14 -0.04 2.99 2.82 2dyfA9 LYS 30 HE3 -0.03 0.08 -0.17 -0.04 2.99 2.83 2dyfA9 GLN 31 H -0.90 0.11 0.22 -0.55 8.47 7.36 2dyfA9 GLN 31 HA -0.31 0.29 0.87 -0.75 4.36 4.46 2dyfA9 GLN 31 HB2 -0.52 -0.09 -0.11 -0.04 2.15 1.39 2dyfA9 GLN 31 HB3 -0.14 -0.02 0.06 -0.04 2.02 1.88 2dyfA9 GLN 31 HG2 -0.11 0.19 0.00 -0.04 2.40 2.45 2dyfA9 GLN 31 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 2dyfA9 GLN 31 HE21 0.36 -0.07 0.05 -0.04 6.97 7.28 2dyfA9 GLN 31 HE22 0.13 0.11 0.15 -0.04 7.69 8.04 2dyfA9 SER 32 H 0.05 0.29 0.24 -0.55 8.46 8.49 2dyfA9 SER 32 HA 0.30 0.25 0.78 -0.75 4.49 5.06 2dyfA9 SER 32 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2dyfA9 SER 32 HB3 0.14 0.10 0.04 -0.04 3.93 4.18 2dyfA9 THR 33 H 0.21 0.66 0.35 -0.55 8.28 8.94 2dyfA9 THR 33 HA -0.04 0.10 0.57 -0.75 4.39 4.28 2dyfA9 THR 33 HB 0.01 0.16 -0.05 -0.04 4.32 4.40 2dyfA9 THR 33 HG23 -0.20 -0.00 -0.09 -0.04 1.22 0.89 2dyfA9 TRP 34 H 0.20 0.17 0.22 -0.55 7.97 8.01 2dyfA9 TRP 34 HA 0.22 0.23 0.96 -0.75 4.62 5.28 2dyfA9 TRP 34 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2dyfA9 TRP 34 HB3 0.09 0.05 0.20 -0.04 3.23 3.53 2dyfA9 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA9 TRP 34 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 2dyfA9 TRP 34 HE3 0.15 0.31 -0.01 -0.04 7.59 8.01 2dyfA9 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA9 TRP 34 HZ3 0.17 -0.17 -0.21 -0.04 7.13 6.88 2dyfA9 TRP 34 HH2 -0.00 -0.06 -0.04 -0.04 7.19 7.04 2dyfA9 GLU 35 H 0.14 -0.02 -0.06 -0.55 8.60 8.11 2dyfA9 GLU 35 HA 0.15 0.26 0.93 -0.75 4.29 4.88 2dyfA9 GLU 35 HB2 -0.07 0.05 0.01 -0.04 2.09 2.03 2dyfA9 GLU 35 HB3 0.06 0.06 -0.01 -0.04 1.99 2.05 2dyfA9 GLU 35 HG2 0.05 -0.13 0.04 -0.04 2.34 2.27 2dyfA9 GLU 35 HG3 -0.13 -0.01 -0.13 -0.04 2.34 2.03 2dyfA9 LYS 36 H -0.13 0.16 0.09 -0.55 8.42 7.98 2dyfA9 LYS 36 HA -1.91 0.13 0.46 -0.75 4.32 2.25 2dyfA9 LYS 36 HB2 -0.10 0.03 0.07 -0.04 1.87 1.82 2dyfA9 LYS 36 HB3 -0.21 -0.03 0.13 -0.04 1.79 1.64 2dyfA9 LYS 36 HG2 -0.25 -0.01 -0.27 -0.04 1.46 0.88 2dyfA9 LYS 36 HG3 -0.48 0.02 -0.09 -0.04 1.46 0.87 2dyfA9 LYS 36 HD2 0.15 0.01 -0.04 -0.04 1.69 1.76 2dyfA9 LYS 36 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.58 2dyfA9 LYS 36 HE2 0.08 0.00 -0.07 -0.04 2.99 2.97 2dyfA9 LYS 36 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 2dyfA9 PRO 37 HA -0.55 0.01 0.35 -0.51 4.44 3.74 2dyfA9 PRO 37 HB2 -1.24 0.06 0.10 -0.04 2.28 1.17 2dyfA9 PRO 37 HB3 -1.66 0.02 0.03 -0.04 2.02 0.37 2dyfA9 PRO 37 HG2 -0.72 0.05 0.05 -0.04 2.03 1.37 2dyfA9 PRO 37 HG3 -1.52 -0.05 -0.01 -0.04 2.03 0.41 2dyfA9 PRO 37 HD2 -1.38 0.06 0.12 -0.04 3.68 2.43 2dyfA9 PRO 37 HD3 -1.07 0.37 0.25 -0.04 3.65 3.16 2dyfA9 ASP 38 H -0.26 0.37 0.30 -0.55 8.40 8.26 2dyfA9 ASP 38 HA -0.14 0.15 0.51 -0.75 4.63 4.40 2dyfA9 ASP 38 HB2 -0.08 0.02 0.05 -0.04 2.71 2.66 2dyfA9 ASP 38 HB3 -0.13 0.04 0.06 -0.04 2.70 2.63 2dyfA9 ASP 39 H -0.15 -0.00 -0.09 -0.55 8.40 7.61 2dyfA9 ASP 39 HA -0.04 0.31 0.69 -0.75 4.63 4.83 2dyfA9 ASP 39 HB2 -0.06 -0.04 0.01 -0.04 2.71 2.57 2dyfA9 ASP 39 HB3 -0.04 0.02 0.03 -0.04 2.70 2.68