============================================================================= 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 5.779 -3.732 -4.900 -99.200 -91.000 TRP6 3 1.020 5.523 -5.302 -6.642 -99.200 -91.000 HIS 6 0.900 13.804 -0.268 -11.382 -99.200 -91.000 TYR 14 0.840 10.603 -2.720 -15.198 -99.200 -91.000 TYR 15 0.840 5.109 1.343 -10.293 -99.200 -91.000 TYR 16 0.840 12.495 -6.663 -9.222 -99.200 -91.000 TRP 25 1.040 4.267 -4.290 -17.963 -99.200 -91.000 TRP6 25 1.020 6.107 -3.060 -18.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA12 GLY 10 HA2 0.10 0.01 0.19 -0.51 4.01 3.80 2dyfA12 GLY 10 HA3 0.22 -0.12 0.24 -0.51 4.01 3.83 2dyfA12 SER 11 H 0.39 -0.00 0.14 -0.55 8.46 8.44 2dyfA12 SER 11 HA 0.08 0.26 0.65 -0.75 4.49 4.73 2dyfA12 SER 11 HB2 0.00 -0.04 -0.15 -0.04 3.95 3.72 2dyfA12 SER 11 HB3 -0.08 -0.21 0.11 -0.04 3.93 3.70 2dyfA12 TRP 12 H 0.49 0.10 0.14 -0.55 7.97 8.14 2dyfA12 TRP 12 HA 0.09 0.12 0.70 -0.75 4.62 4.78 2dyfA12 TRP 12 HB2 0.07 0.10 0.01 -0.04 3.23 3.36 2dyfA12 TRP 12 HB3 0.14 -0.12 -0.08 -0.04 3.23 3.13 2dyfA12 TRP 12 HD1 -0.00 -0.17 0.11 -0.04 7.22 7.12 2dyfA12 TRP 12 HE1 -0.03 0.07 -0.02 -0.04 10.20 10.18 2dyfA12 TRP 12 HE3 0.08 -0.04 -0.48 -0.04 7.59 7.10 2dyfA12 TRP 12 HZ2 -0.05 0.06 -0.05 -0.04 7.44 7.36 2dyfA12 TRP 12 HZ3 -0.06 -0.01 -0.40 -0.04 7.13 6.62 2dyfA12 TRP 12 HH2 -0.07 0.08 -0.09 -0.04 7.19 7.07 2dyfA12 THR 13 H 0.42 0.09 0.27 -0.55 8.28 8.51 2dyfA12 THR 13 HA 0.07 0.17 0.89 -0.75 4.39 4.77 2dyfA12 THR 13 HB -0.23 0.05 -0.03 -0.04 4.32 4.06 2dyfA12 THR 13 HG23 0.07 0.02 -0.22 -0.04 1.22 1.04 2dyfA12 GLU 14 H -0.07 0.19 0.07 -0.55 8.60 8.25 2dyfA12 GLU 14 HA -0.64 0.00 0.44 -0.75 4.29 3.33 2dyfA12 GLU 14 HB2 -0.29 -0.04 0.03 -0.04 2.09 1.75 2dyfA12 GLU 14 HB3 -0.21 0.01 0.14 -0.04 1.99 1.89 2dyfA12 GLU 14 HG2 -0.34 0.10 -0.29 -0.04 2.34 1.76 2dyfA12 GLU 14 HG3 -0.89 -0.03 -0.14 -0.04 2.34 1.24 2dyfA12 HIS 15 H -0.47 0.63 0.35 -0.55 8.41 8.38 2dyfA12 HIS 15 HA -0.25 0.18 0.89 -0.75 4.63 4.70 2dyfA12 HIS 15 HB2 -1.37 0.17 0.12 -0.04 3.26 2.15 2dyfA12 HIS 15 HB3 -0.47 -0.08 0.11 -0.04 3.20 2.72 2dyfA12 HIS 15 HD2 -0.14 0.12 0.03 -0.04 6.97 6.93 2dyfA12 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA12 LYS 16 H 0.01 0.20 0.15 -0.55 8.42 8.22 2dyfA12 LYS 16 HA 0.09 0.20 1.13 -0.75 4.32 4.98 2dyfA12 LYS 16 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 2dyfA12 LYS 16 HB3 0.06 -0.02 0.08 -0.04 1.79 1.88 2dyfA12 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dyfA12 LYS 16 HG3 0.10 0.14 0.04 -0.04 1.46 1.69 2dyfA12 LYS 16 HD2 0.04 0.06 0.09 -0.04 1.69 1.84 2dyfA12 LYS 16 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.49 2dyfA12 LYS 16 HE2 0.06 0.12 -0.16 -0.04 2.99 2.96 2dyfA12 LYS 16 HE3 0.04 -0.08 -0.11 -0.04 2.99 2.79 2dyfA12 SER 17 H 0.36 0.23 -0.13 -0.55 8.46 8.37 2dyfA12 SER 17 HA 0.34 0.17 0.41 -0.75 4.49 4.66 2dyfA12 SER 17 HB2 0.36 0.01 0.09 -0.04 3.95 4.37 2dyfA12 SER 17 HB3 0.68 0.09 -0.00 -0.04 3.93 4.66 2dyfA12 PRO 18 HA 0.08 0.16 0.40 -0.51 4.44 4.57 2dyfA12 PRO 18 HB2 0.05 0.05 0.05 -0.04 2.28 2.39 2dyfA12 PRO 18 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 2dyfA12 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA12 PRO 18 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 2dyfA12 PRO 18 HD2 0.17 0.03 0.20 -0.04 3.68 4.04 2dyfA12 PRO 18 HD3 0.11 0.20 0.19 -0.04 3.65 4.11 2dyfA12 ASP 19 H 0.13 -0.10 -0.56 -0.55 8.40 7.32 2dyfA12 ASP 19 HA 0.04 0.22 0.72 -0.75 4.63 4.86 2dyfA12 ASP 19 HB2 0.06 -0.02 0.01 -0.04 2.71 2.71 2dyfA12 ASP 19 HB3 0.04 -0.07 -0.05 -0.04 2.70 2.57 2dyfA12 GLY 20 H 0.11 -0.03 -0.12 -0.55 8.43 7.84 2dyfA12 GLY 20 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2dyfA12 GLY 20 HA3 0.04 0.21 0.89 -0.51 4.01 4.64 2dyfA12 ARG 21 H 0.15 -0.22 0.07 -0.55 8.46 7.91 2dyfA12 ARG 21 HA 0.09 0.26 0.75 -0.75 4.34 4.70 2dyfA12 ARG 21 HB2 0.39 -0.03 0.07 -0.04 1.90 2.29 2dyfA12 ARG 21 HB3 0.06 0.06 0.19 -0.04 1.80 2.07 2dyfA12 ARG 21 HG2 -0.06 0.11 -0.12 -0.04 1.67 1.55 2dyfA12 ARG 21 HG3 0.02 -0.16 -0.06 -0.04 1.67 1.43 2dyfA12 ARG 21 HD2 -0.36 -0.04 -0.02 -0.04 3.22 2.76 2dyfA12 ARG 21 HD3 -0.79 0.03 0.01 -0.04 3.22 2.44 2dyfA12 THR 22 H 0.36 0.23 0.20 -0.55 8.28 8.52 2dyfA12 THR 22 HA 0.15 0.21 1.04 -0.75 4.39 5.03 2dyfA12 THR 22 HB 0.11 -0.05 0.09 -0.04 4.32 4.44 2dyfA12 THR 22 HG23 -0.21 0.03 -0.11 -0.04 1.22 0.88 2dyfA12 TYR 23 H -0.11 0.47 0.11 -0.55 8.29 8.22 2dyfA12 TYR 23 HA 0.02 0.19 1.07 -0.75 4.56 5.09 2dyfA12 TYR 23 HB2 -0.79 0.13 0.04 -0.04 3.06 2.40 2dyfA12 TYR 23 HB3 -1.19 -0.12 -0.17 -0.04 2.98 1.46 2dyfA12 TYR 23 HD2 -0.08 0.01 -0.22 -0.04 7.15 6.82 2dyfA12 TYR 23 HE2 -0.01 0.06 -0.24 -0.04 6.85 6.61 2dyfA12 TYR 24 H 0.38 0.43 0.23 -0.55 8.29 8.78 2dyfA12 TYR 24 HA 0.07 0.29 0.74 -0.75 4.56 4.90 2dyfA12 TYR 24 HB2 0.06 0.02 0.01 -0.04 3.06 3.10 2dyfA12 TYR 24 HB3 0.27 -0.13 -0.07 -0.04 2.98 3.01 2dyfA12 TYR 24 HD2 0.04 -0.01 -0.29 -0.04 7.15 6.85 2dyfA12 TYR 24 HE2 0.01 0.04 -0.27 -0.04 6.85 6.59 2dyfA12 TYR 25 H 0.52 0.11 0.27 -0.55 8.29 8.64 2dyfA12 TYR 25 HA 0.28 0.22 0.97 -0.75 4.56 5.28 2dyfA12 TYR 25 HB2 0.18 0.04 -0.09 -0.04 3.06 3.15 2dyfA12 TYR 25 HB3 0.19 -0.03 0.15 -0.04 2.98 3.25 2dyfA12 TYR 25 HD2 0.03 -0.11 -0.32 -0.04 7.15 6.70 2dyfA12 TYR 25 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.63 2dyfA12 ASN 26 H -0.92 0.33 -0.06 -0.55 8.53 7.33 2dyfA12 ASN 26 HA -1.09 0.10 0.54 -0.75 4.76 3.55 2dyfA12 ASN 26 HB2 -3.65 0.10 0.03 -0.04 2.88 -0.68 2dyfA12 ASN 26 HB3 -1.10 -0.14 0.16 -0.04 2.79 1.67 2dyfA12 ASN 26 HD21 -0.63 0.07 -0.05 -0.04 7.03 6.39 2dyfA12 ASN 26 HD22 -0.27 0.10 -0.06 -0.04 7.74 7.47 2dyfA12 THR 27 H -0.18 0.65 0.37 -0.55 8.28 8.57 2dyfA12 THR 27 HA 0.09 0.12 0.61 -0.75 4.39 4.46 2dyfA12 THR 27 HB 0.03 -0.02 0.17 -0.04 4.32 4.47 2dyfA12 THR 27 HG23 0.11 0.07 0.05 -0.04 1.22 1.40 2dyfA12 GLU 28 H -0.30 -0.16 -0.40 -0.55 8.60 7.20 2dyfA12 GLU 28 HA -0.08 0.29 0.89 -0.75 4.29 4.64 2dyfA12 GLU 28 HB2 -0.07 0.08 -0.01 -0.04 2.09 2.04 2dyfA12 GLU 28 HB3 -0.17 -0.12 0.01 -0.04 1.99 1.67 2dyfA12 GLU 28 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.19 2dyfA12 GLU 28 HG3 -0.08 0.01 -0.31 -0.04 2.34 1.93 2dyfA12 THR 29 H -0.33 -0.15 -0.07 -0.55 8.28 7.17 2dyfA12 THR 29 HA -0.12 0.28 0.84 -0.75 4.39 4.65 2dyfA12 THR 29 HB -0.17 -0.06 -0.09 -0.04 4.32 3.97 2dyfA12 THR 29 HG23 -0.28 -0.02 -0.22 -0.04 1.22 0.66 2dyfA12 LYS 30 H -0.26 0.00 -0.09 -0.55 8.42 7.51 2dyfA12 LYS 30 HA -0.21 0.15 0.42 -0.75 4.32 3.93 2dyfA12 LYS 30 HB2 -0.09 0.22 0.03 -0.04 1.87 1.99 2dyfA12 LYS 30 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 2dyfA12 LYS 30 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dyfA12 LYS 30 HG3 0.03 0.03 -0.07 -0.04 1.46 1.41 2dyfA12 LYS 30 HD2 -0.07 -0.20 -0.69 -0.04 1.69 0.68 2dyfA12 LYS 30 HD3 -0.04 0.02 -0.23 -0.04 1.68 1.40 2dyfA12 LYS 30 HE2 -0.01 0.05 -0.17 -0.04 2.99 2.81 2dyfA12 LYS 30 HE3 -0.03 0.05 -0.14 -0.04 2.99 2.82 2dyfA12 GLN 31 H -0.89 0.14 0.24 -0.55 8.47 7.41 2dyfA12 GLN 31 HA -0.31 0.29 0.87 -0.75 4.36 4.46 2dyfA12 GLN 31 HB2 -0.52 -0.10 -0.11 -0.04 2.15 1.38 2dyfA12 GLN 31 HB3 -0.12 -0.02 0.05 -0.04 2.02 1.89 2dyfA12 GLN 31 HG2 -0.11 0.20 -0.02 -0.04 2.40 2.43 2dyfA12 GLN 31 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.34 2dyfA12 GLN 31 HE21 0.33 -0.06 0.06 -0.04 6.97 7.25 2dyfA12 GLN 31 HE22 0.11 0.13 0.16 -0.04 7.69 8.05 2dyfA12 SER 32 H 0.04 0.29 0.24 -0.55 8.46 8.49 2dyfA12 SER 32 HA 0.31 0.22 0.77 -0.75 4.49 5.03 2dyfA12 SER 32 HB2 -0.03 -0.04 -0.05 -0.04 3.95 3.79 2dyfA12 SER 32 HB3 0.23 0.12 0.17 -0.04 3.93 4.41 2dyfA12 THR 33 H 0.22 0.70 0.35 -0.55 8.28 9.01 2dyfA12 THR 33 HA -0.04 0.12 0.60 -0.75 4.39 4.31 2dyfA12 THR 33 HB 0.00 0.15 -0.06 -0.04 4.32 4.37 2dyfA12 THR 33 HG23 -0.19 -0.01 -0.09 -0.04 1.22 0.89 2dyfA12 TRP 34 H 0.21 0.17 0.22 -0.55 7.97 8.02 2dyfA12 TRP 34 HA 0.22 0.23 0.97 -0.75 4.62 5.29 2dyfA12 TRP 34 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2dyfA12 TRP 34 HB3 0.09 0.05 0.19 -0.04 3.23 3.52 2dyfA12 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA12 TRP 34 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2dyfA12 TRP 34 HE3 0.15 0.31 0.00 -0.04 7.59 8.02 2dyfA12 TRP 34 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.34 2dyfA12 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.88 2dyfA12 TRP 34 HH2 -0.00 -0.07 -0.04 -0.04 7.19 7.04 2dyfA12 GLU 35 H 0.15 -0.02 -0.02 -0.55 8.60 8.16 2dyfA12 GLU 35 HA 0.17 0.26 0.92 -0.75 4.29 4.89 2dyfA12 GLU 35 HB2 -0.06 0.05 -0.00 -0.04 2.09 2.04 2dyfA12 GLU 35 HB3 0.06 0.05 -0.02 -0.04 1.99 2.05 2dyfA12 GLU 35 HG2 0.05 -0.13 0.05 -0.04 2.34 2.26 2dyfA12 GLU 35 HG3 -0.13 -0.00 -0.14 -0.04 2.34 2.03 2dyfA12 LYS 36 H -0.13 0.16 0.08 -0.55 8.42 7.97 2dyfA12 LYS 36 HA -2.01 0.12 0.46 -0.75 4.32 2.14 2dyfA12 LYS 36 HB2 -0.10 0.02 0.07 -0.04 1.87 1.82 2dyfA12 LYS 36 HB3 -0.22 -0.02 0.10 -0.04 1.79 1.60 2dyfA12 LYS 36 HG2 -0.48 0.05 -0.19 -0.04 1.46 0.81 2dyfA12 LYS 36 HG3 0.00 0.01 -0.07 -0.04 1.46 1.36 2dyfA12 LYS 36 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.53 2dyfA12 LYS 36 HD3 -0.13 -0.01 -0.19 -0.04 1.68 1.31 2dyfA12 LYS 36 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 2dyfA12 LYS 36 HE3 0.03 0.02 -0.09 -0.04 2.99 2.90 2dyfA12 PRO 37 HA -0.52 0.04 0.37 -0.51 4.44 3.81 2dyfA12 PRO 37 HB2 -1.15 0.03 0.15 -0.04 2.28 1.27 2dyfA12 PRO 37 HB3 -1.54 0.03 0.05 -0.04 2.02 0.52 2dyfA12 PRO 37 HG2 -0.79 0.04 0.08 -0.04 2.03 1.33 2dyfA12 PRO 37 HG3 -1.77 -0.06 0.00 -0.04 2.03 0.17 2dyfA12 PRO 37 HD2 -1.30 0.06 0.12 -0.04 3.68 2.52 2dyfA12 PRO 37 HD3 -1.04 0.36 0.26 -0.04 3.65 3.18 2dyfA12 ASP 38 H -0.25 0.37 0.29 -0.55 8.40 8.26 2dyfA12 ASP 38 HA -0.13 0.19 0.68 -0.75 4.63 4.62 2dyfA12 ASP 38 HB2 -0.15 -0.01 -0.33 -0.04 2.71 2.18 2dyfA12 ASP 38 HB3 -0.11 0.01 -0.04 -0.04 2.70 2.52 2dyfA12 ASP 39 H -0.15 0.07 0.03 -0.55 8.40 7.80 2dyfA12 ASP 39 HA -0.06 0.29 0.74 -0.75 4.63 4.85 2dyfA12 ASP 39 HB2 -0.06 0.03 0.06 -0.04 2.71 2.70 2dyfA12 ASP 39 HB3 -0.06 0.07 -0.05 -0.04 2.70 2.62