============================================================================= 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 3.875 -3.842 -4.322 -99.200 -91.000 TRP6 3 1.020 3.918 -5.352 -6.134 -99.200 -91.000 HIS 6 0.900 12.327 0.300 -9.659 -99.200 -91.000 TYR 14 0.840 9.826 -2.217 -13.884 -99.200 -91.000 TYR 15 0.840 3.506 1.332 -9.610 -99.200 -91.000 TYR 16 0.840 11.294 -6.141 -7.732 -99.200 -91.000 TRP 25 1.040 3.999 -4.142 -17.442 -99.200 -91.000 TRP6 25 1.020 5.839 -2.768 -17.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyfA8 GLY 10 HA2 0.09 0.02 0.20 -0.51 4.01 3.82 2dyfA8 GLY 10 HA3 0.12 -0.01 0.14 -0.51 4.01 3.75 2dyfA8 SER 11 H 0.40 0.13 0.14 -0.55 8.46 8.58 2dyfA8 SER 11 HA 0.08 0.23 0.66 -0.75 4.49 4.71 2dyfA8 SER 11 HB2 0.02 -0.02 -0.16 -0.04 3.95 3.75 2dyfA8 SER 11 HB3 -0.07 -0.22 0.09 -0.04 3.93 3.68 2dyfA8 TRP 12 H 0.50 0.15 0.13 -0.55 7.97 8.20 2dyfA8 TRP 12 HA 0.09 0.10 0.69 -0.75 4.62 4.75 2dyfA8 TRP 12 HB2 0.07 0.10 0.01 -0.04 3.23 3.37 2dyfA8 TRP 12 HB3 0.14 -0.13 -0.09 -0.04 3.23 3.11 2dyfA8 TRP 12 HD1 -0.00 -0.06 0.11 -0.04 7.22 7.22 2dyfA8 TRP 12 HE1 -0.03 0.06 -0.02 -0.04 10.20 10.17 2dyfA8 TRP 12 HE3 0.08 -0.05 -0.50 -0.04 7.59 7.08 2dyfA8 TRP 12 HZ2 -0.05 0.06 -0.05 -0.04 7.44 7.36 2dyfA8 TRP 12 HZ3 -0.05 -0.01 -0.40 -0.04 7.13 6.63 2dyfA8 TRP 12 HH2 -0.06 0.07 -0.08 -0.04 7.19 7.08 2dyfA8 THR 13 H 0.42 0.08 0.25 -0.55 8.28 8.48 2dyfA8 THR 13 HA 0.06 0.17 0.89 -0.75 4.39 4.76 2dyfA8 THR 13 HB -0.27 0.05 -0.04 -0.04 4.32 4.02 2dyfA8 THR 13 HG23 0.06 0.02 -0.21 -0.04 1.22 1.05 2dyfA8 GLU 14 H -0.07 0.19 0.07 -0.55 8.60 8.24 2dyfA8 GLU 14 HA -0.68 0.00 0.43 -0.75 4.29 3.29 2dyfA8 GLU 14 HB2 -0.31 -0.04 0.03 -0.04 2.09 1.73 2dyfA8 GLU 14 HB3 -0.21 0.01 0.15 -0.04 1.99 1.90 2dyfA8 GLU 14 HG2 -0.53 0.15 -0.20 -0.04 2.34 1.71 2dyfA8 GLU 14 HG3 -0.52 -0.04 -0.10 -0.04 2.34 1.64 2dyfA8 HIS 15 H -0.47 0.63 0.38 -0.55 8.41 8.41 2dyfA8 HIS 15 HA -0.25 0.18 0.87 -0.75 4.63 4.67 2dyfA8 HIS 15 HB2 -1.39 0.17 0.13 -0.04 3.26 2.14 2dyfA8 HIS 15 HB3 -0.47 -0.09 0.10 -0.04 3.20 2.70 2dyfA8 HIS 15 HD2 -0.14 0.10 0.05 -0.04 6.97 6.93 2dyfA8 HIS 15 HE1 -0.10 -0.01 -0.04 -0.04 7.75 7.55 2dyfA8 LYS 16 H 0.01 0.19 0.13 -0.55 8.42 8.20 2dyfA8 LYS 16 HA 0.09 0.20 1.12 -0.75 4.32 4.97 2dyfA8 LYS 16 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.75 2dyfA8 LYS 16 HB3 0.06 -0.02 0.11 -0.04 1.79 1.89 2dyfA8 LYS 16 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.36 2dyfA8 LYS 16 HG3 0.10 0.14 -0.00 -0.04 1.46 1.66 2dyfA8 LYS 16 HD2 0.04 0.04 0.08 -0.04 1.69 1.81 2dyfA8 LYS 16 HD3 0.01 -0.10 -0.06 -0.04 1.68 1.49 2dyfA8 LYS 16 HE2 0.06 0.23 -0.19 -0.04 2.99 3.05 2dyfA8 LYS 16 HE3 0.03 -0.10 -0.08 -0.04 2.99 2.80 2dyfA8 SER 17 H 0.38 0.18 -0.15 -0.55 8.46 8.32 2dyfA8 SER 17 HA 0.35 0.15 0.36 -0.75 4.49 4.60 2dyfA8 SER 17 HB2 0.36 0.03 0.09 -0.04 3.95 4.39 2dyfA8 SER 17 HB3 0.69 0.08 -0.00 -0.04 3.93 4.66 2dyfA8 PRO 18 HA 0.08 0.17 0.40 -0.51 4.44 4.58 2dyfA8 PRO 18 HB2 0.05 0.05 0.06 -0.04 2.28 2.40 2dyfA8 PRO 18 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 2dyfA8 PRO 18 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 2dyfA8 PRO 18 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2dyfA8 PRO 18 HD2 0.16 0.03 0.20 -0.04 3.68 4.03 2dyfA8 PRO 18 HD3 0.11 0.19 0.19 -0.04 3.65 4.10 2dyfA8 ASP 19 H 0.13 -0.10 -0.59 -0.55 8.40 7.29 2dyfA8 ASP 19 HA 0.04 0.22 0.73 -0.75 4.63 4.87 2dyfA8 ASP 19 HB2 0.06 -0.02 0.01 -0.04 2.71 2.71 2dyfA8 ASP 19 HB3 0.04 -0.08 -0.05 -0.04 2.70 2.57 2dyfA8 GLY 20 H 0.11 -0.00 -0.13 -0.55 8.43 7.86 2dyfA8 GLY 20 HA2 0.06 0.09 0.24 -0.51 4.01 3.90 2dyfA8 GLY 20 HA3 0.04 0.21 0.87 -0.51 4.01 4.62 2dyfA8 ARG 21 H 0.14 -0.21 0.05 -0.55 8.46 7.90 2dyfA8 ARG 21 HA 0.10 0.24 0.68 -0.75 4.34 4.61 2dyfA8 ARG 21 HB2 0.39 -0.04 0.06 -0.04 1.90 2.27 2dyfA8 ARG 21 HB3 0.07 0.05 0.19 -0.04 1.80 2.07 2dyfA8 ARG 21 HG2 -0.06 0.10 -0.09 -0.04 1.67 1.57 2dyfA8 ARG 21 HG3 0.01 -0.14 -0.05 -0.04 1.67 1.45 2dyfA8 ARG 21 HD2 -0.36 -0.04 -0.02 -0.04 3.22 2.77 2dyfA8 ARG 21 HD3 -0.79 0.03 0.01 -0.04 3.22 2.43 2dyfA8 THR 22 H 0.37 0.22 0.20 -0.55 8.28 8.52 2dyfA8 THR 22 HA 0.15 0.20 1.04 -0.75 4.39 5.03 2dyfA8 THR 22 HB 0.12 -0.05 0.10 -0.04 4.32 4.44 2dyfA8 THR 22 HG23 -0.20 0.03 -0.11 -0.04 1.22 0.89 2dyfA8 TYR 23 H -0.10 0.46 0.11 -0.55 8.29 8.20 2dyfA8 TYR 23 HA 0.02 0.21 1.07 -0.75 4.56 5.10 2dyfA8 TYR 23 HB2 -0.79 0.10 0.03 -0.04 3.06 2.36 2dyfA8 TYR 23 HB3 -1.23 -0.11 -0.17 -0.04 2.98 1.42 2dyfA8 TYR 23 HD2 -0.08 0.00 -0.21 -0.04 7.15 6.83 2dyfA8 TYR 23 HE2 -0.01 0.05 -0.24 -0.04 6.85 6.61 2dyfA8 TYR 24 H 0.38 0.49 0.27 -0.55 8.29 8.87 2dyfA8 TYR 24 HA 0.07 0.28 0.74 -0.75 4.56 4.90 2dyfA8 TYR 24 HB2 0.07 0.02 0.02 -0.04 3.06 3.13 2dyfA8 TYR 24 HB3 0.28 -0.13 -0.07 -0.04 2.98 3.02 2dyfA8 TYR 24 HD2 0.04 -0.00 -0.27 -0.04 7.15 6.88 2dyfA8 TYR 24 HE2 0.01 0.04 -0.27 -0.04 6.85 6.59 2dyfA8 TYR 25 H 0.51 0.12 0.26 -0.55 8.29 8.64 2dyfA8 TYR 25 HA 0.25 0.24 0.96 -0.75 4.56 5.25 2dyfA8 TYR 25 HB2 0.18 0.03 -0.08 -0.04 3.06 3.16 2dyfA8 TYR 25 HB3 0.20 -0.03 0.16 -0.04 2.98 3.27 2dyfA8 TYR 25 HD2 0.02 -0.11 -0.32 -0.04 7.15 6.70 2dyfA8 TYR 25 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 2dyfA8 ASN 26 H -0.96 0.29 -0.08 -0.55 8.53 7.23 2dyfA8 ASN 26 HA -1.13 0.10 0.51 -0.75 4.76 3.49 2dyfA8 ASN 26 HB2 -3.55 0.11 0.04 -0.04 2.88 -0.57 2dyfA8 ASN 26 HB3 -1.09 -0.15 0.16 -0.04 2.79 1.67 2dyfA8 ASN 26 HD21 -0.60 0.07 -0.05 -0.04 7.03 6.41 2dyfA8 ASN 26 HD22 -0.23 0.10 -0.06 -0.04 7.74 7.51 2dyfA8 THR 27 H -0.18 0.66 0.38 -0.55 8.28 8.59 2dyfA8 THR 27 HA 0.10 0.12 0.61 -0.75 4.39 4.46 2dyfA8 THR 27 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 2dyfA8 THR 27 HG23 0.11 0.06 0.04 -0.04 1.22 1.39 2dyfA8 GLU 28 H -0.29 -0.16 -0.42 -0.55 8.60 7.18 2dyfA8 GLU 28 HA -0.07 0.29 0.90 -0.75 4.29 4.65 2dyfA8 GLU 28 HB2 -0.14 -0.09 0.02 -0.04 2.09 1.83 2dyfA8 GLU 28 HB3 -0.10 0.03 -0.10 -0.04 1.99 1.78 2dyfA8 GLU 28 HG2 -0.04 0.09 0.01 -0.04 2.34 2.36 2dyfA8 GLU 28 HG3 -0.03 0.01 -0.04 -0.04 2.34 2.24 2dyfA8 THR 29 H -0.33 -0.16 -0.07 -0.55 8.28 7.18 2dyfA8 THR 29 HA -0.11 0.28 0.84 -0.75 4.39 4.65 2dyfA8 THR 29 HB -0.16 -0.05 -0.09 -0.04 4.32 3.98 2dyfA8 THR 29 HG23 -0.29 -0.02 -0.23 -0.04 1.22 0.65 2dyfA8 LYS 30 H -0.27 0.00 -0.08 -0.55 8.42 7.52 2dyfA8 LYS 30 HA -0.26 0.16 0.43 -0.75 4.32 3.90 2dyfA8 LYS 30 HB2 -0.09 0.22 0.05 -0.04 1.87 2.01 2dyfA8 LYS 30 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 2dyfA8 LYS 30 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 2dyfA8 LYS 30 HG3 0.03 0.03 -0.08 -0.04 1.46 1.40 2dyfA8 LYS 30 HD2 -0.07 -0.20 -0.69 -0.04 1.69 0.69 2dyfA8 LYS 30 HD3 -0.04 0.03 -0.24 -0.04 1.68 1.39 2dyfA8 LYS 30 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.82 2dyfA8 LYS 30 HE3 -0.02 0.07 -0.21 -0.04 2.99 2.78 2dyfA8 GLN 31 H -0.91 0.11 0.22 -0.55 8.47 7.34 2dyfA8 GLN 31 HA -0.31 0.29 0.88 -0.75 4.36 4.47 2dyfA8 GLN 31 HB2 -0.50 -0.08 -0.12 -0.04 2.15 1.40 2dyfA8 GLN 31 HB3 -0.21 -0.02 0.06 -0.04 2.02 1.81 2dyfA8 GLN 31 HG2 -0.06 0.04 0.16 -0.04 2.40 2.51 2dyfA8 GLN 31 HG3 -0.09 0.09 -0.06 -0.04 2.39 2.30 2dyfA8 GLN 31 HE21 0.23 -0.00 0.18 -0.04 6.97 7.33 2dyfA8 GLN 31 HE22 0.25 -0.01 0.05 -0.04 7.69 7.93 2dyfA8 SER 32 H 0.04 0.29 0.24 -0.55 8.46 8.49 2dyfA8 SER 32 HA 0.29 0.27 0.79 -0.75 4.49 5.08 2dyfA8 SER 32 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2dyfA8 SER 32 HB3 0.14 0.10 0.03 -0.04 3.93 4.17 2dyfA8 THR 33 H 0.21 0.66 0.35 -0.55 8.28 8.95 2dyfA8 THR 33 HA -0.03 0.10 0.57 -0.75 4.39 4.28 2dyfA8 THR 33 HB 0.02 0.16 -0.05 -0.04 4.32 4.41 2dyfA8 THR 33 HG23 -0.19 -0.00 -0.08 -0.04 1.22 0.90 2dyfA8 TRP 34 H 0.21 0.17 0.22 -0.55 7.97 8.02 2dyfA8 TRP 34 HA 0.22 0.23 0.96 -0.75 4.62 5.28 2dyfA8 TRP 34 HB2 0.07 -0.01 0.13 -0.04 3.23 3.37 2dyfA8 TRP 34 HB3 0.09 0.05 0.20 -0.04 3.23 3.53 2dyfA8 TRP 34 HD1 0.05 0.01 0.02 -0.04 7.22 7.26 2dyfA8 TRP 34 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2dyfA8 TRP 34 HE3 0.15 0.32 0.00 -0.04 7.59 8.02 2dyfA8 TRP 34 HZ2 -0.05 0.03 -0.04 -0.04 7.44 7.34 2dyfA8 TRP 34 HZ3 0.17 -0.17 -0.21 -0.04 7.13 6.88 2dyfA8 TRP 34 HH2 -0.00 -0.07 -0.04 -0.04 7.19 7.04 2dyfA8 GLU 35 H 0.14 -0.02 -0.06 -0.55 8.60 8.11 2dyfA8 GLU 35 HA 0.15 0.26 0.92 -0.75 4.29 4.86 2dyfA8 GLU 35 HB2 -0.07 0.06 -0.01 -0.04 2.09 2.03 2dyfA8 GLU 35 HB3 0.05 0.05 -0.02 -0.04 1.99 2.04 2dyfA8 GLU 35 HG2 0.05 -0.15 0.05 -0.04 2.34 2.25 2dyfA8 GLU 35 HG3 -0.13 0.00 -0.14 -0.04 2.34 2.03 2dyfA8 LYS 36 H -0.13 0.16 0.08 -0.55 8.42 7.97 2dyfA8 LYS 36 HA -1.93 0.13 0.46 -0.75 4.32 2.23 2dyfA8 LYS 36 HB2 -0.10 0.02 0.06 -0.04 1.87 1.81 2dyfA8 LYS 36 HB3 -0.21 -0.02 0.11 -0.04 1.79 1.63 2dyfA8 LYS 36 HG2 -0.25 -0.00 -0.27 -0.04 1.46 0.89 2dyfA8 LYS 36 HG3 -0.49 0.02 -0.09 -0.04 1.46 0.86 2dyfA8 LYS 36 HD2 0.15 0.00 -0.05 -0.04 1.69 1.76 2dyfA8 LYS 36 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 2dyfA8 LYS 36 HE2 0.06 0.01 -0.09 -0.04 2.99 2.93 2dyfA8 LYS 36 HE3 0.08 0.00 -0.05 -0.04 2.99 2.99 2dyfA8 PRO 37 HA -0.55 0.05 0.36 -0.51 4.44 3.79 2dyfA8 PRO 37 HB2 -1.24 0.05 0.15 -0.04 2.28 1.19 2dyfA8 PRO 37 HB3 -1.69 0.02 0.05 -0.04 2.02 0.36 2dyfA8 PRO 37 HG2 -0.72 0.06 0.08 -0.04 2.03 1.40 2dyfA8 PRO 37 HG3 -1.51 -0.07 0.00 -0.04 2.03 0.42 2dyfA8 PRO 37 HD2 -1.40 0.05 0.13 -0.04 3.68 2.42 2dyfA8 PRO 37 HD3 -1.08 0.36 0.26 -0.04 3.65 3.16 2dyfA8 ASP 38 H -0.26 0.40 0.26 -0.55 8.40 8.25 2dyfA8 ASP 38 HA -0.13 0.22 0.77 -0.75 4.63 4.73 2dyfA8 ASP 38 HB2 -0.14 0.04 -0.05 -0.04 2.71 2.51 2dyfA8 ASP 38 HB3 -0.08 -0.01 0.16 -0.04 2.70 2.73 2dyfA8 ASP 39 H -0.16 0.11 -0.08 -0.55 8.40 7.73 2dyfA8 ASP 39 HA -0.06 0.22 0.46 -0.75 4.63 4.50 2dyfA8 ASP 39 HB2 -0.07 0.11 -0.19 -0.04 2.71 2.53 2dyfA8 ASP 39 HB3 -0.09 -0.03 -0.01 -0.04 2.70 2.53