============================================================================= 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 2.149 -4.348 -5.988 -99.200 -91.000 TRP6 3 1.020 2.279 -5.735 -7.892 -99.200 -91.000 HIS 6 0.900 11.776 -0.954 -9.734 -99.200 -91.000 TYR 14 0.840 9.626 -2.914 -14.469 -99.200 -91.000 TYR 15 0.840 3.220 1.159 -10.834 -99.200 -91.000 TYR 16 0.840 9.676 -7.371 -8.498 -99.200 -91.000 TRP 25 1.040 4.199 -3.817 -18.956 -99.200 -91.000 TRP6 25 1.020 6.259 -2.679 -19.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA3 GLY 10 HA2 0.10 0.02 0.17 -0.51 4.01 3.78 2dyfA3 GLY 10 HA3 0.23 -0.14 0.23 -0.51 4.01 3.81 2dyfA3 SER 11 H 0.40 -0.01 0.12 -0.55 8.46 8.43 2dyfA3 SER 11 HA 0.08 0.27 0.67 -0.75 4.49 4.75 2dyfA3 SER 11 HB2 0.02 -0.02 -0.17 -0.04 3.95 3.73 2dyfA3 SER 11 HB3 -0.08 -0.23 0.07 -0.04 3.93 3.65 2dyfA3 TRP 12 H 0.50 0.09 0.12 -0.55 7.97 8.13 2dyfA3 TRP 12 HA 0.09 0.10 0.66 -0.75 4.62 4.73 2dyfA3 TRP 12 HB2 0.07 0.10 -0.01 -0.04 3.23 3.35 2dyfA3 TRP 12 HB3 0.15 -0.12 -0.10 -0.04 3.23 3.11 2dyfA3 TRP 12 HD1 -0.00 -0.18 0.09 -0.04 7.22 7.09 2dyfA3 TRP 12 HE1 -0.03 0.09 -0.04 -0.04 10.20 10.18 2dyfA3 TRP 12 HE3 0.08 -0.04 -0.50 -0.04 7.59 7.09 2dyfA3 TRP 12 HZ2 -0.05 0.07 -0.06 -0.04 7.44 7.37 2dyfA3 TRP 12 HZ3 -0.05 -0.00 -0.40 -0.04 7.13 6.64 2dyfA3 TRP 12 HH2 -0.06 0.08 -0.09 -0.04 7.19 7.07 2dyfA3 THR 13 H 0.42 0.07 0.24 -0.55 8.28 8.46 2dyfA3 THR 13 HA 0.07 0.17 0.88 -0.75 4.39 4.75 2dyfA3 THR 13 HB -0.24 0.05 -0.04 -0.04 4.32 4.06 2dyfA3 THR 13 HG23 0.07 0.02 -0.22 -0.04 1.22 1.04 2dyfA3 GLU 14 H -0.08 0.19 0.07 -0.55 8.60 8.23 2dyfA3 GLU 14 HA -0.68 0.00 0.43 -0.75 4.29 3.28 2dyfA3 GLU 14 HB2 -0.38 -0.04 0.02 -0.04 2.09 1.65 2dyfA3 GLU 14 HB3 -0.22 0.01 0.14 -0.04 1.99 1.88 2dyfA3 GLU 14 HG2 -0.50 0.16 -0.22 -0.04 2.34 1.74 2dyfA3 GLU 14 HG3 -0.53 -0.04 -0.10 -0.04 2.34 1.63 2dyfA3 HIS 15 H -0.47 0.62 0.35 -0.55 8.41 8.36 2dyfA3 HIS 15 HA -0.25 0.18 0.90 -0.75 4.63 4.71 2dyfA3 HIS 15 HB2 -1.36 0.17 0.12 -0.04 3.26 2.15 2dyfA3 HIS 15 HB3 -0.46 -0.08 0.11 -0.04 3.20 2.72 2dyfA3 HIS 15 HD2 -0.15 0.11 0.03 -0.04 6.97 6.92 2dyfA3 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA3 LYS 16 H 0.01 0.20 0.15 -0.55 8.42 8.23 2dyfA3 LYS 16 HA 0.09 0.20 1.13 -0.75 4.32 4.99 2dyfA3 LYS 16 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 2dyfA3 LYS 16 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 2dyfA3 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.37 2dyfA3 LYS 16 HG3 0.10 0.13 0.03 -0.04 1.46 1.69 2dyfA3 LYS 16 HD2 0.05 0.06 0.09 -0.04 1.69 1.84 2dyfA3 LYS 16 HD3 0.01 -0.09 -0.07 -0.04 1.68 1.49 2dyfA3 LYS 16 HE2 0.06 0.10 -0.15 -0.04 2.99 2.95 2dyfA3 LYS 16 HE3 0.04 -0.08 -0.12 -0.04 2.99 2.79 2dyfA3 SER 17 H 0.36 0.22 -0.13 -0.55 8.46 8.37 2dyfA3 SER 17 HA 0.35 0.17 0.41 -0.75 4.49 4.66 2dyfA3 SER 17 HB2 0.36 0.01 0.09 -0.04 3.95 4.37 2dyfA3 SER 17 HB3 0.69 0.09 -0.00 -0.04 3.93 4.66 2dyfA3 PRO 18 HA 0.08 0.16 0.40 -0.51 4.44 4.57 2dyfA3 PRO 18 HB2 0.05 0.05 0.05 -0.04 2.28 2.39 2dyfA3 PRO 18 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 2dyfA3 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA3 PRO 18 HG3 0.05 0.07 0.07 -0.04 2.03 2.18 2dyfA3 PRO 18 HD2 0.17 0.03 0.20 -0.04 3.68 4.04 2dyfA3 PRO 18 HD3 0.11 0.20 0.19 -0.04 3.65 4.11 2dyfA3 ASP 19 H 0.13 -0.10 -0.57 -0.55 8.40 7.32 2dyfA3 ASP 19 HA 0.04 0.22 0.72 -0.75 4.63 4.86 2dyfA3 ASP 19 HB2 0.06 -0.02 0.01 -0.04 2.71 2.71 2dyfA3 ASP 19 HB3 0.03 -0.07 -0.06 -0.04 2.70 2.57 2dyfA3 GLY 20 H 0.11 -0.03 -0.12 -0.55 8.43 7.85 2dyfA3 GLY 20 HA2 0.06 0.09 0.24 -0.51 4.01 3.90 2dyfA3 GLY 20 HA3 0.04 0.21 0.88 -0.51 4.01 4.64 2dyfA3 ARG 21 H 0.15 -0.22 0.07 -0.55 8.46 7.91 2dyfA3 ARG 21 HA 0.10 0.26 0.75 -0.75 4.34 4.70 2dyfA3 ARG 21 HB2 0.39 -0.03 0.07 -0.04 1.90 2.28 2dyfA3 ARG 21 HB3 0.06 0.06 0.19 -0.04 1.80 2.07 2dyfA3 ARG 21 HG2 -0.06 0.11 -0.12 -0.04 1.67 1.55 2dyfA3 ARG 21 HG3 0.01 -0.16 -0.06 -0.04 1.67 1.43 2dyfA3 ARG 21 HD2 -0.38 -0.04 -0.02 -0.04 3.22 2.74 2dyfA3 ARG 21 HD3 -0.81 0.03 0.01 -0.04 3.22 2.41 2dyfA3 THR 22 H 0.37 0.22 0.20 -0.55 8.28 8.53 2dyfA3 THR 22 HA 0.16 0.21 1.04 -0.75 4.39 5.05 2dyfA3 THR 22 HB 0.12 -0.05 0.10 -0.04 4.32 4.45 2dyfA3 THR 22 HG23 -0.20 0.03 -0.11 -0.04 1.22 0.90 2dyfA3 TYR 23 H -0.09 0.47 0.11 -0.55 8.29 8.23 2dyfA3 TYR 23 HA 0.03 0.20 1.08 -0.75 4.56 5.12 2dyfA3 TYR 23 HB2 -0.79 0.10 0.03 -0.04 3.06 2.36 2dyfA3 TYR 23 HB3 -1.21 -0.11 -0.17 -0.04 2.98 1.44 2dyfA3 TYR 23 HD2 -0.08 0.01 -0.22 -0.04 7.15 6.82 2dyfA3 TYR 23 HE2 -0.01 0.06 -0.25 -0.04 6.85 6.62 2dyfA3 TYR 24 H 0.39 0.49 0.26 -0.55 8.29 8.87 2dyfA3 TYR 24 HA 0.07 0.29 0.73 -0.75 4.56 4.90 2dyfA3 TYR 24 HB2 0.07 0.02 0.02 -0.04 3.06 3.12 2dyfA3 TYR 24 HB3 0.28 -0.13 -0.08 -0.04 2.98 3.01 2dyfA3 TYR 24 HD2 0.04 -0.00 -0.28 -0.04 7.15 6.87 2dyfA3 TYR 24 HE2 0.01 0.05 -0.27 -0.04 6.85 6.59 2dyfA3 TYR 25 H 0.51 0.12 0.26 -0.55 8.29 8.63 2dyfA3 TYR 25 HA 0.25 0.23 0.94 -0.75 4.56 5.24 2dyfA3 TYR 25 HB2 0.18 0.04 -0.09 -0.04 3.06 3.15 2dyfA3 TYR 25 HB3 0.19 -0.02 0.15 -0.04 2.98 3.26 2dyfA3 TYR 25 HD2 0.02 -0.11 -0.32 -0.04 7.15 6.70 2dyfA3 TYR 25 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 2dyfA3 ASN 26 H -0.95 0.28 -0.09 -0.55 8.53 7.24 2dyfA3 ASN 26 HA -1.13 0.08 0.49 -0.75 4.76 3.45 2dyfA3 ASN 26 HB2 -3.57 0.10 0.03 -0.04 2.88 -0.60 2dyfA3 ASN 26 HB3 -1.09 -0.14 0.15 -0.04 2.79 1.67 2dyfA3 ASN 26 HD21 -0.60 0.07 -0.05 -0.04 7.03 6.41 2dyfA3 ASN 26 HD22 -0.24 0.11 -0.06 -0.04 7.74 7.50 2dyfA3 THR 27 H -0.19 0.64 0.35 -0.55 8.28 8.53 2dyfA3 THR 27 HA 0.09 0.12 0.62 -0.75 4.39 4.46 2dyfA3 THR 27 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 2dyfA3 THR 27 HG23 0.11 0.06 0.04 -0.04 1.22 1.39 2dyfA3 GLU 28 H -0.30 -0.18 -0.43 -0.55 8.60 7.15 2dyfA3 GLU 28 HA -0.07 0.29 0.90 -0.75 4.29 4.66 2dyfA3 GLU 28 HB2 -0.15 -0.11 0.01 -0.04 2.09 1.80 2dyfA3 GLU 28 HB3 -0.10 0.04 -0.10 -0.04 1.99 1.79 2dyfA3 GLU 28 HG2 -0.04 0.09 0.00 -0.04 2.34 2.35 2dyfA3 GLU 28 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 2dyfA3 THR 29 H -0.33 -0.17 -0.07 -0.55 8.28 7.16 2dyfA3 THR 29 HA -0.12 0.28 0.84 -0.75 4.39 4.65 2dyfA3 THR 29 HB -0.16 -0.05 -0.10 -0.04 4.32 3.97 2dyfA3 THR 29 HG23 -0.29 -0.02 -0.23 -0.04 1.22 0.64 2dyfA3 LYS 30 H -0.27 -0.01 -0.08 -0.55 8.42 7.51 2dyfA3 LYS 30 HA -0.27 0.16 0.43 -0.75 4.32 3.89 2dyfA3 LYS 30 HB2 -0.09 0.22 0.05 -0.04 1.87 2.01 2dyfA3 LYS 30 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 2dyfA3 LYS 30 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.36 2dyfA3 LYS 30 HG3 0.03 0.03 -0.07 -0.04 1.46 1.40 2dyfA3 LYS 30 HD2 -0.08 -0.20 -0.69 -0.04 1.69 0.67 2dyfA3 LYS 30 HD3 -0.04 0.03 -0.24 -0.04 1.68 1.39 2dyfA3 LYS 30 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 2dyfA3 LYS 30 HE3 -0.02 0.06 -0.21 -0.04 2.99 2.78 2dyfA3 GLN 31 H -0.91 0.11 0.22 -0.55 8.47 7.34 2dyfA3 GLN 31 HA -0.31 0.30 0.87 -0.75 4.36 4.47 2dyfA3 GLN 31 HB2 -0.50 -0.08 -0.13 -0.04 2.15 1.40 2dyfA3 GLN 31 HB3 -0.20 -0.03 0.06 -0.04 2.02 1.81 2dyfA3 GLN 31 HG2 -0.05 0.05 0.16 -0.04 2.40 2.51 2dyfA3 GLN 31 HG3 -0.09 0.09 -0.06 -0.04 2.39 2.30 2dyfA3 GLN 31 HE21 0.18 0.01 0.18 -0.04 6.97 7.30 2dyfA3 GLN 31 HE22 0.22 -0.02 0.05 -0.04 7.69 7.90 2dyfA3 SER 32 H 0.05 0.29 0.23 -0.55 8.46 8.48 2dyfA3 SER 32 HA 0.29 0.26 0.78 -0.75 4.49 5.06 2dyfA3 SER 32 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2dyfA3 SER 32 HB3 0.14 0.11 0.03 -0.04 3.93 4.18 2dyfA3 THR 33 H 0.21 0.66 0.35 -0.55 8.28 8.95 2dyfA3 THR 33 HA -0.03 0.11 0.58 -0.75 4.39 4.28 2dyfA3 THR 33 HB 0.01 0.16 -0.05 -0.04 4.32 4.40 2dyfA3 THR 33 HG23 -0.18 -0.01 -0.09 -0.04 1.22 0.89 2dyfA3 TRP 34 H 0.20 0.17 0.22 -0.55 7.97 8.01 2dyfA3 TRP 34 HA 0.23 0.23 0.96 -0.75 4.62 5.28 2dyfA3 TRP 34 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2dyfA3 TRP 34 HB3 0.09 0.05 0.20 -0.04 3.23 3.53 2dyfA3 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA3 TRP 34 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2dyfA3 TRP 34 HE3 0.16 0.31 -0.01 -0.04 7.59 8.01 2dyfA3 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA3 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.89 2dyfA3 TRP 34 HH2 -0.00 -0.06 -0.04 -0.04 7.19 7.04 2dyfA3 GLU 35 H 0.14 -0.02 -0.06 -0.55 8.60 8.11 2dyfA3 GLU 35 HA 0.15 0.26 0.93 -0.75 4.29 4.87 2dyfA3 GLU 35 HB2 -0.07 0.05 0.00 -0.04 2.09 2.03 2dyfA3 GLU 35 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 2dyfA3 GLU 35 HG2 0.05 -0.13 0.05 -0.04 2.34 2.26 2dyfA3 GLU 35 HG3 -0.14 -0.00 -0.13 -0.04 2.34 2.03 2dyfA3 LYS 36 H -0.14 0.16 0.09 -0.55 8.42 7.98 2dyfA3 LYS 36 HA -2.00 0.14 0.47 -0.75 4.32 2.17 2dyfA3 LYS 36 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 2dyfA3 LYS 36 HB3 -0.22 -0.03 0.13 -0.04 1.79 1.63 2dyfA3 LYS 36 HG2 -0.54 0.04 -0.12 -0.04 1.46 0.80 2dyfA3 LYS 36 HG3 0.05 0.02 -0.06 -0.04 1.46 1.44 2dyfA3 LYS 36 HD2 -0.10 -0.03 -0.07 -0.04 1.69 1.45 2dyfA3 LYS 36 HD3 -0.18 -0.00 -0.32 -0.04 1.68 1.13 2dyfA3 LYS 36 HE2 -0.03 0.05 -0.09 -0.04 2.99 2.89 2dyfA3 LYS 36 HE3 0.04 0.01 -0.08 -0.04 2.99 2.92 2dyfA3 PRO 37 HA -0.55 0.04 0.33 -0.51 4.44 3.75 2dyfA3 PRO 37 HB2 -1.22 0.02 0.12 -0.04 2.28 1.16 2dyfA3 PRO 37 HB3 -1.65 0.03 0.03 -0.04 2.02 0.39 2dyfA3 PRO 37 HG2 -0.71 0.05 0.02 -0.04 2.03 1.35 2dyfA3 PRO 37 HG3 -1.53 -0.05 -0.02 -0.04 2.03 0.38 2dyfA3 PRO 37 HD2 -1.38 0.07 0.11 -0.04 3.68 2.43 2dyfA3 PRO 37 HD3 -1.07 0.37 0.25 -0.04 3.65 3.16 2dyfA3 ASP 38 H -0.27 0.54 0.26 -0.55 8.40 8.38 2dyfA3 ASP 38 HA -0.14 0.11 0.36 -0.75 4.63 4.21 2dyfA3 ASP 38 HB2 -0.12 -0.01 0.14 -0.04 2.71 2.68 2dyfA3 ASP 38 HB3 -0.08 0.02 -0.05 -0.04 2.70 2.56 2dyfA3 ASP 39 H -0.15 0.04 -0.17 -0.55 8.40 7.57 2dyfA3 ASP 39 HA -0.05 0.18 0.33 -0.75 4.63 4.34 2dyfA3 ASP 39 HB2 -0.06 -0.01 0.02 -0.04 2.71 2.61 2dyfA3 ASP 39 HB3 -0.07 -0.01 0.02 -0.04 2.70 2.59