============================================================================= 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 3.553 -1.194 -5.158 -99.200 -91.000 TRP6 3 1.020 3.569 -3.021 -6.650 -99.200 -91.000 HIS 6 0.900 12.539 1.340 -10.758 -99.200 -91.000 TYR 14 0.840 9.974 -1.788 -14.558 -99.200 -91.000 TYR 15 0.840 3.806 2.916 -11.307 -99.200 -91.000 TYR 16 0.840 10.901 -4.620 -7.748 -99.200 -91.000 TRP 25 1.040 4.139 -3.913 -17.984 -99.200 -91.000 TRP6 25 1.020 6.107 -2.814 -18.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA7 GLY 10 HA2 0.19 -0.08 0.19 -0.51 4.01 3.80 2dyfA7 GLY 10 HA3 0.14 -0.01 0.16 -0.51 4.01 3.79 2dyfA7 SER 11 H 0.40 -0.02 0.13 -0.55 8.46 8.43 2dyfA7 SER 11 HA 0.08 0.26 0.64 -0.75 4.49 4.71 2dyfA7 SER 11 HB2 -0.00 -0.03 -0.12 -0.04 3.95 3.75 2dyfA7 SER 11 HB3 -0.08 -0.19 0.12 -0.04 3.93 3.74 2dyfA7 TRP 12 H 0.48 0.05 0.13 -0.55 7.97 8.08 2dyfA7 TRP 12 HA 0.09 0.14 0.72 -0.75 4.62 4.82 2dyfA7 TRP 12 HB2 0.07 0.08 0.00 -0.04 3.23 3.34 2dyfA7 TRP 12 HB3 0.15 -0.11 -0.09 -0.04 3.23 3.14 2dyfA7 TRP 12 HD1 -0.00 -0.21 0.08 -0.04 7.22 7.05 2dyfA7 TRP 12 HE1 -0.03 0.09 -0.04 -0.04 10.20 10.17 2dyfA7 TRP 12 HE3 0.08 -0.04 -0.49 -0.04 7.59 7.10 2dyfA7 TRP 12 HZ2 -0.04 0.07 -0.07 -0.04 7.44 7.36 2dyfA7 TRP 12 HZ3 -0.06 -0.01 -0.41 -0.04 7.13 6.62 2dyfA7 TRP 12 HH2 -0.07 0.08 -0.09 -0.04 7.19 7.07 2dyfA7 THR 13 H 0.42 0.08 0.25 -0.55 8.28 8.49 2dyfA7 THR 13 HA 0.07 0.17 0.88 -0.75 4.39 4.76 2dyfA7 THR 13 HB -0.22 0.06 -0.03 -0.04 4.32 4.08 2dyfA7 THR 13 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 2dyfA7 GLU 14 H -0.07 0.19 0.08 -0.55 8.60 8.25 2dyfA7 GLU 14 HA -0.65 0.00 0.44 -0.75 4.29 3.32 2dyfA7 GLU 14 HB2 -0.37 -0.04 0.02 -0.04 2.09 1.66 2dyfA7 GLU 14 HB3 -0.20 0.01 0.14 -0.04 1.99 1.90 2dyfA7 GLU 14 HG2 -0.51 0.13 -0.19 -0.04 2.34 1.73 2dyfA7 GLU 14 HG3 -0.41 -0.04 -0.09 -0.04 2.34 1.76 2dyfA7 HIS 15 H -0.47 0.61 0.34 -0.55 8.41 8.35 2dyfA7 HIS 15 HA -0.25 0.19 0.90 -0.75 4.63 4.72 2dyfA7 HIS 15 HB2 -1.36 0.17 0.12 -0.04 3.26 2.15 2dyfA7 HIS 15 HB3 -0.47 -0.08 0.11 -0.04 3.20 2.72 2dyfA7 HIS 15 HD2 -0.14 0.11 0.02 -0.04 6.97 6.91 2dyfA7 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA7 LYS 16 H 0.01 0.20 0.15 -0.55 8.42 8.23 2dyfA7 LYS 16 HA 0.09 0.20 1.13 -0.75 4.32 4.99 2dyfA7 LYS 16 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 2dyfA7 LYS 16 HB3 0.07 -0.01 0.08 -0.04 1.79 1.88 2dyfA7 LYS 16 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.37 2dyfA7 LYS 16 HG3 0.10 0.13 0.04 -0.04 1.46 1.69 2dyfA7 LYS 16 HD2 0.04 0.05 0.10 -0.04 1.69 1.84 2dyfA7 LYS 16 HD3 0.00 -0.09 -0.07 -0.04 1.68 1.49 2dyfA7 LYS 16 HE2 0.06 0.17 -0.19 -0.04 2.99 2.99 2dyfA7 LYS 16 HE3 0.03 -0.09 -0.09 -0.04 2.99 2.80 2dyfA7 SER 17 H 0.36 0.23 -0.12 -0.55 8.46 8.37 2dyfA7 SER 17 HA 0.35 0.17 0.42 -0.75 4.49 4.67 2dyfA7 SER 17 HB2 0.36 0.01 0.09 -0.04 3.95 4.37 2dyfA7 SER 17 HB3 0.69 0.08 -0.00 -0.04 3.93 4.66 2dyfA7 PRO 18 HA 0.08 0.16 0.40 -0.51 4.44 4.57 2dyfA7 PRO 18 HB2 0.05 0.05 0.05 -0.04 2.28 2.40 2dyfA7 PRO 18 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 2dyfA7 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA7 PRO 18 HG3 0.06 0.07 0.07 -0.04 2.03 2.18 2dyfA7 PRO 18 HD2 0.17 0.03 0.20 -0.04 3.68 4.04 2dyfA7 PRO 18 HD3 0.11 0.20 0.19 -0.04 3.65 4.12 2dyfA7 ASP 19 H 0.13 -0.10 -0.57 -0.55 8.40 7.31 2dyfA7 ASP 19 HA 0.04 0.22 0.72 -0.75 4.63 4.86 2dyfA7 ASP 19 HB2 0.06 -0.03 0.01 -0.04 2.71 2.71 2dyfA7 ASP 19 HB3 0.03 -0.07 -0.06 -0.04 2.70 2.56 2dyfA7 GLY 20 H 0.11 -0.03 -0.12 -0.55 8.43 7.85 2dyfA7 GLY 20 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2dyfA7 GLY 20 HA3 0.04 0.21 0.89 -0.51 4.01 4.64 2dyfA7 ARG 21 H 0.15 -0.22 0.08 -0.55 8.46 7.91 2dyfA7 ARG 21 HA 0.09 0.26 0.75 -0.75 4.34 4.70 2dyfA7 ARG 21 HB2 0.39 -0.03 0.07 -0.04 1.90 2.29 2dyfA7 ARG 21 HB3 0.06 0.06 0.19 -0.04 1.80 2.07 2dyfA7 ARG 21 HG2 -0.06 0.11 -0.12 -0.04 1.67 1.55 2dyfA7 ARG 21 HG3 0.01 -0.16 -0.06 -0.04 1.67 1.43 2dyfA7 ARG 21 HD2 -0.37 -0.04 -0.02 -0.04 3.22 2.75 2dyfA7 ARG 21 HD3 -0.80 0.03 0.01 -0.04 3.22 2.42 2dyfA7 THR 22 H 0.37 0.23 0.20 -0.55 8.28 8.52 2dyfA7 THR 22 HA 0.15 0.21 1.05 -0.75 4.39 5.04 2dyfA7 THR 22 HB 0.11 -0.05 0.10 -0.04 4.32 4.44 2dyfA7 THR 22 HG23 -0.21 0.02 -0.10 -0.04 1.22 0.89 2dyfA7 TYR 23 H -0.11 0.47 0.11 -0.55 8.29 8.22 2dyfA7 TYR 23 HA 0.01 0.20 1.08 -0.75 4.56 5.10 2dyfA7 TYR 23 HB2 -0.79 0.11 0.03 -0.04 3.06 2.37 2dyfA7 TYR 23 HB3 -1.22 -0.11 -0.17 -0.04 2.98 1.44 2dyfA7 TYR 23 HD2 -0.08 0.01 -0.22 -0.04 7.15 6.82 2dyfA7 TYR 23 HE2 -0.00 0.06 -0.25 -0.04 6.85 6.62 2dyfA7 TYR 24 H 0.37 0.48 0.26 -0.55 8.29 8.85 2dyfA7 TYR 24 HA 0.08 0.29 0.74 -0.75 4.56 4.91 2dyfA7 TYR 24 HB2 0.06 0.01 0.01 -0.04 3.06 3.11 2dyfA7 TYR 24 HB3 0.28 -0.14 -0.07 -0.04 2.98 3.01 2dyfA7 TYR 24 HD2 0.04 -0.00 -0.28 -0.04 7.15 6.87 2dyfA7 TYR 24 HE2 0.01 0.04 -0.28 -0.04 6.85 6.58 2dyfA7 TYR 25 H 0.52 0.11 0.26 -0.55 8.29 8.63 2dyfA7 TYR 25 HA 0.27 0.24 0.95 -0.75 4.56 5.26 2dyfA7 TYR 25 HB2 0.18 0.04 -0.10 -0.04 3.06 3.14 2dyfA7 TYR 25 HB3 0.19 -0.03 0.15 -0.04 2.98 3.25 2dyfA7 TYR 25 HD2 0.02 -0.11 -0.34 -0.04 7.15 6.67 2dyfA7 TYR 25 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.64 2dyfA7 ASN 26 H -0.93 0.31 -0.07 -0.55 8.53 7.30 2dyfA7 ASN 26 HA -1.08 0.10 0.52 -0.75 4.76 3.55 2dyfA7 ASN 26 HB2 -3.59 0.09 0.03 -0.04 2.88 -0.63 2dyfA7 ASN 26 HB3 -1.08 -0.14 0.16 -0.04 2.79 1.68 2dyfA7 ASN 26 HD21 -0.62 0.06 -0.06 -0.04 7.03 6.37 2dyfA7 ASN 26 HD22 -0.25 0.11 -0.07 -0.04 7.74 7.49 2dyfA7 THR 27 H -0.17 0.70 0.41 -0.55 8.28 8.67 2dyfA7 THR 27 HA 0.10 0.12 0.61 -0.75 4.39 4.46 2dyfA7 THR 27 HB 0.03 -0.02 0.17 -0.04 4.32 4.47 2dyfA7 THR 27 HG23 0.10 0.06 0.04 -0.04 1.22 1.39 2dyfA7 GLU 28 H -0.29 -0.17 -0.41 -0.55 8.60 7.18 2dyfA7 GLU 28 HA -0.07 0.29 0.90 -0.75 4.29 4.66 2dyfA7 GLU 28 HB2 -0.07 0.08 -0.01 -0.04 2.09 2.05 2dyfA7 GLU 28 HB3 -0.17 -0.12 0.01 -0.04 1.99 1.67 2dyfA7 GLU 28 HG2 -0.07 -0.01 -0.26 -0.04 2.34 1.95 2dyfA7 GLU 28 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 2dyfA7 THR 29 H -0.33 -0.16 -0.06 -0.55 8.28 7.19 2dyfA7 THR 29 HA -0.11 0.29 0.85 -0.75 4.39 4.66 2dyfA7 THR 29 HB -0.16 -0.05 -0.09 -0.04 4.32 3.99 2dyfA7 THR 29 HG23 -0.29 -0.02 -0.23 -0.04 1.22 0.65 2dyfA7 LYS 30 H -0.26 0.00 -0.09 -0.55 8.42 7.52 2dyfA7 LYS 30 HA -0.23 0.16 0.42 -0.75 4.32 3.92 2dyfA7 LYS 30 HB2 -0.09 0.22 0.04 -0.04 1.87 2.01 2dyfA7 LYS 30 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.85 2dyfA7 LYS 30 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dyfA7 LYS 30 HG3 0.04 0.02 -0.08 -0.04 1.46 1.40 2dyfA7 LYS 30 HD2 -0.07 -0.20 -0.70 -0.04 1.69 0.68 2dyfA7 LYS 30 HD3 -0.04 0.03 -0.23 -0.04 1.68 1.40 2dyfA7 LYS 30 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.82 2dyfA7 LYS 30 HE3 -0.02 0.07 -0.21 -0.04 2.99 2.78 2dyfA7 GLN 31 H -0.88 0.11 0.22 -0.55 8.47 7.38 2dyfA7 GLN 31 HA -0.31 0.30 0.87 -0.75 4.36 4.47 2dyfA7 GLN 31 HB2 -0.51 -0.09 -0.11 -0.04 2.15 1.39 2dyfA7 GLN 31 HB3 -0.12 -0.02 0.06 -0.04 2.02 1.90 2dyfA7 GLN 31 HG2 -0.11 0.20 -0.01 -0.04 2.40 2.44 2dyfA7 GLN 31 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 2dyfA7 GLN 31 HE21 0.36 -0.07 0.07 -0.04 6.97 7.29 2dyfA7 GLN 31 HE22 0.12 0.13 0.17 -0.04 7.69 8.07 2dyfA7 SER 32 H 0.05 0.29 0.24 -0.55 8.46 8.49 2dyfA7 SER 32 HA 0.30 0.24 0.76 -0.75 4.49 5.04 2dyfA7 SER 32 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2dyfA7 SER 32 HB3 0.13 0.11 0.05 -0.04 3.93 4.17 2dyfA7 THR 33 H 0.21 0.66 0.35 -0.55 8.28 8.95 2dyfA7 THR 33 HA -0.04 0.11 0.58 -0.75 4.39 4.28 2dyfA7 THR 33 HB -0.00 0.16 -0.05 -0.04 4.32 4.39 2dyfA7 THR 33 HG23 -0.21 -0.01 -0.09 -0.04 1.22 0.87 2dyfA7 TRP 34 H 0.20 0.17 0.22 -0.55 7.97 8.01 2dyfA7 TRP 34 HA 0.22 0.23 0.96 -0.75 4.62 5.29 2dyfA7 TRP 34 HB2 0.07 -0.02 0.13 -0.04 3.23 3.37 2dyfA7 TRP 34 HB3 0.09 0.05 0.20 -0.04 3.23 3.53 2dyfA7 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA7 TRP 34 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 2dyfA7 TRP 34 HE3 0.15 0.31 -0.00 -0.04 7.59 8.00 2dyfA7 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA7 TRP 34 HZ3 0.17 -0.17 -0.20 -0.04 7.13 6.89 2dyfA7 TRP 34 HH2 -0.00 -0.06 -0.04 -0.04 7.19 7.04 2dyfA7 GLU 35 H 0.14 -0.02 -0.05 -0.55 8.60 8.12 2dyfA7 GLU 35 HA 0.16 0.27 0.93 -0.75 4.29 4.89 2dyfA7 GLU 35 HB2 -0.06 0.05 0.01 -0.04 2.09 2.04 2dyfA7 GLU 35 HB3 0.06 0.06 -0.01 -0.04 1.99 2.05 2dyfA7 GLU 35 HG2 0.05 -0.14 0.05 -0.04 2.34 2.25 2dyfA7 GLU 35 HG3 -0.13 -0.00 -0.15 -0.04 2.34 2.02 2dyfA7 LYS 36 H -0.13 0.16 0.09 -0.55 8.42 7.99 2dyfA7 LYS 36 HA -1.93 0.13 0.47 -0.75 4.32 2.24 2dyfA7 LYS 36 HB2 -0.09 0.03 0.08 -0.04 1.87 1.84 2dyfA7 LYS 36 HB3 -0.21 -0.03 0.12 -0.04 1.79 1.62 2dyfA7 LYS 36 HG2 -0.46 0.05 -0.19 -0.04 1.46 0.82 2dyfA7 LYS 36 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 2dyfA7 LYS 36 HD2 -0.10 -0.05 -0.07 -0.04 1.69 1.43 2dyfA7 LYS 36 HD3 -0.09 0.04 -0.15 -0.04 1.68 1.44 2dyfA7 LYS 36 HE2 0.08 0.01 -0.05 -0.04 2.99 2.99 2dyfA7 LYS 36 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2dyfA7 PRO 37 HA -0.53 0.02 0.35 -0.51 4.44 3.77 2dyfA7 PRO 37 HB2 -1.15 0.03 0.11 -0.04 2.28 1.23 2dyfA7 PRO 37 HB3 -1.58 0.03 0.03 -0.04 2.02 0.47 2dyfA7 PRO 37 HG2 -0.76 0.03 0.07 -0.04 2.03 1.32 2dyfA7 PRO 37 HG3 -1.68 -0.05 -0.01 -0.04 2.03 0.26 2dyfA7 PRO 37 HD2 -1.34 0.06 0.12 -0.04 3.68 2.48 2dyfA7 PRO 37 HD3 -1.08 0.37 0.26 -0.04 3.65 3.16 2dyfA7 ASP 38 H -0.25 0.34 0.31 -0.55 8.40 8.25 2dyfA7 ASP 38 HA -0.13 0.21 0.75 -0.75 4.63 4.71 2dyfA7 ASP 38 HB2 -0.13 0.00 -0.05 -0.04 2.71 2.49 2dyfA7 ASP 38 HB3 -0.11 -0.02 0.04 -0.04 2.70 2.58 2dyfA7 ASP 39 H -0.14 0.00 0.02 -0.55 8.40 7.73 2dyfA7 ASP 39 HA -0.05 0.19 0.35 -0.75 4.63 4.36 2dyfA7 ASP 39 HB2 -0.07 -0.01 0.06 -0.04 2.71 2.65 2dyfA7 ASP 39 HB3 -0.08 -0.00 0.05 -0.04 2.70 2.63