============================================================================= 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 5.192 -2.302 -6.026 -99.200 -91.000 TRP6 3 1.020 5.084 -4.060 -7.597 -99.200 -91.000 HIS 6 0.900 12.842 1.244 -12.883 -99.200 -91.000 TYR 14 0.840 9.890 -1.850 -16.404 -99.200 -91.000 TYR 15 0.840 4.044 2.136 -11.890 -99.200 -91.000 TYR 16 0.840 12.147 -5.011 -10.092 -99.200 -91.000 TRP 25 1.040 3.741 -4.326 -18.937 -99.200 -91.000 TRP6 25 1.020 5.449 -3.006 -19.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA18 GLY 10 HA2 0.21 -0.08 0.25 -0.51 4.01 3.88 2dyfA18 GLY 10 HA3 0.09 0.01 0.22 -0.51 4.01 3.83 2dyfA18 SER 11 H 0.40 0.02 0.14 -0.55 8.46 8.47 2dyfA18 SER 11 HA 0.08 0.23 0.65 -0.75 4.49 4.70 2dyfA18 SER 11 HB2 0.00 0.03 -0.15 -0.04 3.95 3.79 2dyfA18 SER 11 HB3 -0.08 -0.22 0.11 -0.04 3.93 3.69 2dyfA18 TRP 12 H 0.49 0.05 0.13 -0.55 7.97 8.10 2dyfA18 TRP 12 HA 0.09 0.13 0.71 -0.75 4.62 4.80 2dyfA18 TRP 12 HB2 0.07 0.08 0.00 -0.04 3.23 3.34 2dyfA18 TRP 12 HB3 0.15 -0.12 -0.09 -0.04 3.23 3.12 2dyfA18 TRP 12 HD1 -0.00 -0.19 0.10 -0.04 7.22 7.09 2dyfA18 TRP 12 HE1 -0.03 0.10 -0.03 -0.04 10.20 10.21 2dyfA18 TRP 12 HE3 0.08 -0.06 -0.50 -0.04 7.59 7.07 2dyfA18 TRP 12 HZ2 -0.05 0.07 -0.07 -0.04 7.44 7.36 2dyfA18 TRP 12 HZ3 -0.06 -0.01 -0.41 -0.04 7.13 6.61 2dyfA18 TRP 12 HH2 -0.07 0.07 -0.10 -0.04 7.19 7.05 2dyfA18 THR 13 H 0.42 0.10 0.26 -0.55 8.28 8.51 2dyfA18 THR 13 HA 0.06 0.17 0.89 -0.75 4.39 4.76 2dyfA18 THR 13 HB -0.26 0.05 -0.04 -0.04 4.32 4.03 2dyfA18 THR 13 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 2dyfA18 GLU 14 H -0.07 0.19 0.07 -0.55 8.60 8.24 2dyfA18 GLU 14 HA -0.69 0.01 0.43 -0.75 4.29 3.27 2dyfA18 GLU 14 HB2 -0.31 -0.04 0.03 -0.04 2.09 1.73 2dyfA18 GLU 14 HB3 -0.22 0.01 0.15 -0.04 1.99 1.89 2dyfA18 GLU 14 HG2 -0.38 0.13 -0.29 -0.04 2.34 1.76 2dyfA18 GLU 14 HG3 -1.00 -0.04 -0.14 -0.04 2.34 1.12 2dyfA18 HIS 15 H -0.47 0.64 0.39 -0.55 8.41 8.43 2dyfA18 HIS 15 HA -0.25 0.17 0.86 -0.75 4.63 4.66 2dyfA18 HIS 15 HB2 -1.38 0.17 0.13 -0.04 3.26 2.14 2dyfA18 HIS 15 HB3 -0.46 -0.08 0.10 -0.04 3.20 2.71 2dyfA18 HIS 15 HD2 -0.14 0.11 0.05 -0.04 6.97 6.94 2dyfA18 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.56 2dyfA18 LYS 16 H 0.01 0.19 0.14 -0.55 8.42 8.21 2dyfA18 LYS 16 HA 0.08 0.20 1.11 -0.75 4.32 4.96 2dyfA18 LYS 16 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.76 2dyfA18 LYS 16 HB3 0.06 -0.01 0.09 -0.04 1.79 1.89 2dyfA18 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dyfA18 LYS 16 HG3 0.10 0.14 0.01 -0.04 1.46 1.67 2dyfA18 LYS 16 HD2 0.04 0.03 0.10 -0.04 1.69 1.82 2dyfA18 LYS 16 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.48 2dyfA18 LYS 16 HE2 0.06 0.22 -0.18 -0.04 2.99 3.06 2dyfA18 LYS 16 HE3 0.03 -0.11 -0.09 -0.04 2.99 2.78 2dyfA18 SER 17 H 0.37 0.19 -0.14 -0.55 8.46 8.33 2dyfA18 SER 17 HA 0.34 0.16 0.37 -0.75 4.49 4.61 2dyfA18 SER 17 HB2 0.36 0.04 0.09 -0.04 3.95 4.40 2dyfA18 SER 17 HB3 0.67 0.08 -0.00 -0.04 3.93 4.64 2dyfA18 PRO 18 HA 0.08 0.17 0.40 -0.51 4.44 4.57 2dyfA18 PRO 18 HB2 0.05 0.05 0.06 -0.04 2.28 2.40 2dyfA18 PRO 18 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 2dyfA18 PRO 18 HG2 0.08 0.02 0.00 -0.04 2.03 2.09 2dyfA18 PRO 18 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 2dyfA18 PRO 18 HD2 0.16 0.03 0.20 -0.04 3.68 4.03 2dyfA18 PRO 18 HD3 0.11 0.20 0.19 -0.04 3.65 4.10 2dyfA18 ASP 19 H 0.13 -0.11 -0.60 -0.55 8.40 7.27 2dyfA18 ASP 19 HA 0.04 0.23 0.74 -0.75 4.63 4.89 2dyfA18 ASP 19 HB2 0.06 -0.02 0.00 -0.04 2.71 2.71 2dyfA18 ASP 19 HB3 0.04 -0.08 -0.04 -0.04 2.70 2.57 2dyfA18 GLY 20 H 0.11 -0.01 -0.12 -0.55 8.43 7.87 2dyfA18 GLY 20 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2dyfA18 GLY 20 HA3 0.04 0.21 0.88 -0.51 4.01 4.63 2dyfA18 ARG 21 H 0.15 -0.21 0.06 -0.55 8.46 7.90 2dyfA18 ARG 21 HA 0.10 0.24 0.67 -0.75 4.34 4.60 2dyfA18 ARG 21 HB2 0.40 -0.04 0.06 -0.04 1.90 2.28 2dyfA18 ARG 21 HB3 0.07 0.04 0.19 -0.04 1.80 2.07 2dyfA18 ARG 21 HG2 -0.06 0.10 -0.09 -0.04 1.67 1.58 2dyfA18 ARG 21 HG3 0.02 -0.14 -0.05 -0.04 1.67 1.46 2dyfA18 ARG 21 HD2 -0.33 -0.04 -0.02 -0.04 3.22 2.79 2dyfA18 ARG 21 HD3 -0.78 0.03 0.01 -0.04 3.22 2.45 2dyfA18 THR 22 H 0.37 0.22 0.19 -0.55 8.28 8.51 2dyfA18 THR 22 HA 0.15 0.21 1.04 -0.75 4.39 5.03 2dyfA18 THR 22 HB 0.12 -0.05 0.10 -0.04 4.32 4.45 2dyfA18 THR 22 HG23 -0.20 0.05 -0.16 -0.04 1.22 0.86 2dyfA18 TYR 23 H -0.09 0.48 0.12 -0.55 8.29 8.24 2dyfA18 TYR 23 HA 0.04 0.19 1.08 -0.75 4.56 5.11 2dyfA18 TYR 23 HB2 -0.79 0.14 0.04 -0.04 3.06 2.41 2dyfA18 TYR 23 HB3 -1.19 -0.12 -0.16 -0.04 2.98 1.47 2dyfA18 TYR 23 HD2 -0.08 0.01 -0.21 -0.04 7.15 6.82 2dyfA18 TYR 23 HE2 -0.01 0.05 -0.24 -0.04 6.85 6.60 2dyfA18 TYR 24 H 0.39 0.44 0.23 -0.55 8.29 8.80 2dyfA18 TYR 24 HA 0.07 0.28 0.75 -0.75 4.56 4.90 2dyfA18 TYR 24 HB2 0.05 0.03 0.01 -0.04 3.06 3.11 2dyfA18 TYR 24 HB3 0.27 -0.13 -0.08 -0.04 2.98 3.00 2dyfA18 TYR 24 HD2 0.04 -0.01 -0.28 -0.04 7.15 6.85 2dyfA18 TYR 24 HE2 0.01 0.04 -0.27 -0.04 6.85 6.60 2dyfA18 TYR 25 H 0.51 0.12 0.27 -0.55 8.29 8.64 2dyfA18 TYR 25 HA 0.28 0.23 0.99 -0.75 4.56 5.30 2dyfA18 TYR 25 HB2 0.19 0.03 -0.09 -0.04 3.06 3.15 2dyfA18 TYR 25 HB3 0.19 -0.03 0.15 -0.04 2.98 3.25 2dyfA18 TYR 25 HD2 0.02 -0.12 -0.33 -0.04 7.15 6.69 2dyfA18 TYR 25 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.63 2dyfA18 ASN 26 H -0.92 0.34 -0.06 -0.55 8.53 7.33 2dyfA18 ASN 26 HA -1.09 0.10 0.54 -0.75 4.76 3.55 2dyfA18 ASN 26 HB2 -3.65 0.10 0.02 -0.04 2.88 -0.68 2dyfA18 ASN 26 HB3 -1.10 -0.15 0.16 -0.04 2.79 1.67 2dyfA18 ASN 26 HD21 -0.63 0.07 -0.05 -0.04 7.03 6.37 2dyfA18 ASN 26 HD22 -0.26 0.12 -0.06 -0.04 7.74 7.49 2dyfA18 THR 27 H -0.18 0.65 0.38 -0.55 8.28 8.59 2dyfA18 THR 27 HA 0.09 0.11 0.61 -0.75 4.39 4.45 2dyfA18 THR 27 HB 0.03 -0.02 0.17 -0.04 4.32 4.46 2dyfA18 THR 27 HG23 0.10 0.06 0.05 -0.04 1.22 1.39 2dyfA18 GLU 28 H -0.29 -0.15 -0.40 -0.55 8.60 7.20 2dyfA18 GLU 28 HA -0.07 0.28 0.89 -0.75 4.29 4.63 2dyfA18 GLU 28 HB2 -0.07 0.07 -0.01 -0.04 2.09 2.04 2dyfA18 GLU 28 HB3 -0.17 -0.11 0.02 -0.04 1.99 1.69 2dyfA18 GLU 28 HG2 -0.07 -0.01 -0.24 -0.04 2.34 1.97 2dyfA18 GLU 28 HG3 -0.05 0.03 0.04 -0.04 2.34 2.32 2dyfA18 THR 29 H -0.33 -0.15 -0.07 -0.55 8.28 7.18 2dyfA18 THR 29 HA -0.11 0.28 0.85 -0.75 4.39 4.65 2dyfA18 THR 29 HB -0.16 -0.04 -0.08 -0.04 4.32 3.99 2dyfA18 THR 29 HG23 -0.29 -0.02 -0.23 -0.04 1.22 0.64 2dyfA18 LYS 30 H -0.26 0.00 -0.10 -0.55 8.42 7.51 2dyfA18 LYS 30 HA -0.20 0.15 0.42 -0.75 4.32 3.94 2dyfA18 LYS 30 HB2 -0.08 0.23 0.04 -0.04 1.87 2.02 2dyfA18 LYS 30 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.86 2dyfA18 LYS 30 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dyfA18 LYS 30 HG3 0.03 0.02 -0.08 -0.04 1.46 1.40 2dyfA18 LYS 30 HD2 -0.07 -0.19 -0.70 -0.04 1.69 0.69 2dyfA18 LYS 30 HD3 -0.04 0.03 -0.23 -0.04 1.68 1.39 2dyfA18 LYS 30 HE2 -0.01 0.02 -0.14 -0.04 2.99 2.82 2dyfA18 LYS 30 HE3 -0.03 0.08 -0.16 -0.04 2.99 2.83 2dyfA18 GLN 31 H -0.89 0.14 0.24 -0.55 8.47 7.41 2dyfA18 GLN 31 HA -0.32 0.29 0.87 -0.75 4.36 4.45 2dyfA18 GLN 31 HB2 -0.51 -0.09 -0.12 -0.04 2.15 1.39 2dyfA18 GLN 31 HB3 -0.14 -0.02 0.05 -0.04 2.02 1.87 2dyfA18 GLN 31 HG2 -0.10 0.18 0.07 -0.04 2.40 2.50 2dyfA18 GLN 31 HG3 -0.02 -0.00 -0.04 -0.04 2.39 2.29 2dyfA18 GLN 31 HE21 0.37 -0.05 0.00 -0.04 6.97 7.25 2dyfA18 GLN 31 HE22 0.17 0.05 0.07 -0.04 7.69 7.93 2dyfA18 SER 32 H 0.04 0.30 0.24 -0.55 8.46 8.48 2dyfA18 SER 32 HA 0.30 0.23 0.80 -0.75 4.49 5.06 2dyfA18 SER 32 HB2 -0.03 -0.04 -0.05 -0.04 3.95 3.79 2dyfA18 SER 32 HB3 0.23 0.11 0.16 -0.04 3.93 4.39 2dyfA18 THR 33 H 0.22 0.71 0.36 -0.55 8.28 9.02 2dyfA18 THR 33 HA -0.04 0.11 0.59 -0.75 4.39 4.31 2dyfA18 THR 33 HB 0.00 0.15 -0.07 -0.04 4.32 4.36 2dyfA18 THR 33 HG23 -0.20 -0.01 -0.09 -0.04 1.22 0.88 2dyfA18 TRP 34 H 0.21 0.17 0.22 -0.55 7.97 8.01 2dyfA18 TRP 34 HA 0.23 0.23 0.98 -0.75 4.62 5.30 2dyfA18 TRP 34 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2dyfA18 TRP 34 HB3 0.09 0.04 0.19 -0.04 3.23 3.52 2dyfA18 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA18 TRP 34 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2dyfA18 TRP 34 HE3 0.16 0.31 0.00 -0.04 7.59 8.01 2dyfA18 TRP 34 HZ2 -0.05 0.02 -0.04 -0.04 7.44 7.34 2dyfA18 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.89 2dyfA18 TRP 34 HH2 -0.00 -0.06 -0.04 -0.04 7.19 7.04 2dyfA18 GLU 35 H 0.14 -0.02 -0.02 -0.55 8.60 8.15 2dyfA18 GLU 35 HA 0.15 0.26 0.93 -0.75 4.29 4.87 2dyfA18 GLU 35 HB2 -0.07 0.05 0.00 -0.04 2.09 2.03 2dyfA18 GLU 35 HB3 0.05 0.05 -0.01 -0.04 1.99 2.04 2dyfA18 GLU 35 HG2 0.04 -0.14 0.05 -0.04 2.34 2.25 2dyfA18 GLU 35 HG3 -0.14 0.01 -0.14 -0.04 2.34 2.03 2dyfA18 LYS 36 H -0.15 0.15 0.09 -0.55 8.42 7.96 2dyfA18 LYS 36 HA -2.04 0.13 0.46 -0.75 4.32 2.11 2dyfA18 LYS 36 HB2 -0.11 0.03 0.08 -0.04 1.87 1.82 2dyfA18 LYS 36 HB3 -0.23 -0.04 0.13 -0.04 1.79 1.61 2dyfA18 LYS 36 HG2 -0.51 0.06 -0.15 -0.04 1.46 0.82 2dyfA18 LYS 36 HG3 0.05 0.02 -0.06 -0.04 1.46 1.42 2dyfA18 LYS 36 HD2 -0.09 -0.03 -0.05 -0.04 1.69 1.48 2dyfA18 LYS 36 HD3 -0.15 0.01 -0.23 -0.04 1.68 1.26 2dyfA18 LYS 36 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2dyfA18 LYS 36 HE3 0.06 0.01 -0.07 -0.04 2.99 2.95 2dyfA18 PRO 37 HA -0.54 0.08 0.29 -0.51 4.44 3.76 2dyfA18 PRO 37 HB2 -1.23 0.06 0.13 -0.04 2.28 1.20 2dyfA18 PRO 37 HB3 -1.63 0.02 0.02 -0.04 2.02 0.38 2dyfA18 PRO 37 HG2 -0.72 0.02 0.05 -0.04 2.03 1.34 2dyfA18 PRO 37 HG3 -1.55 -0.06 -0.01 -0.04 2.03 0.36 2dyfA18 PRO 37 HD2 -1.35 0.04 0.11 -0.04 3.68 2.44 2dyfA18 PRO 37 HD3 -1.05 0.37 0.25 -0.04 3.65 3.18 2dyfA18 ASP 38 H -0.26 0.41 0.25 -0.55 8.40 8.25 2dyfA18 ASP 38 HA -0.13 0.16 0.68 -0.75 4.63 4.59 2dyfA18 ASP 38 HB2 -0.11 -0.00 -0.02 -0.04 2.71 2.54 2dyfA18 ASP 38 HB3 -0.12 -0.03 0.17 -0.04 2.70 2.68 2dyfA18 ASP 39 H -0.11 0.07 0.05 -0.55 8.40 7.86 2dyfA18 ASP 39 HA -0.06 0.22 0.42 -0.75 4.63 4.46 2dyfA18 ASP 39 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 2dyfA18 ASP 39 HB3 -0.04 0.06 -0.31 -0.04 2.70 2.37