============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -10.161 3.576 -1.389 -99.200 -91.000 TYR 6 0.840 -4.564 1.419 3.111 -99.200 -91.000 TRP 7 1.040 0.977 -1.796 -2.404 -99.200 -91.000 TRP6 7 1.020 2.505 -1.951 -4.181 -99.200 -91.000 TRP 8 1.040 4.305 6.342 -1.270 -99.200 -91.000 TRP6 8 1.020 5.419 7.790 0.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A16 HIS 1 HA 0.04 -0.06 0.24 -0.75 4.63 4.09 2jq2A16 HIS 1 HB2 0.06 -0.02 -0.00 -0.04 3.26 3.25 2jq2A16 HIS 1 HB3 0.04 -0.03 0.06 -0.04 3.20 3.22 2jq2A16 HIS 1 HD2 0.09 -0.03 -0.02 -0.04 6.97 6.96 2jq2A16 HIS 1 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2jq2A16 PRO 2 HA -0.06 0.10 0.35 -0.51 4.44 4.32 2jq2A16 PRO 2 HB2 0.06 -0.15 0.10 -0.04 2.28 2.26 2jq2A16 PRO 2 HB3 0.02 0.09 0.15 -0.04 2.02 2.23 2jq2A16 PRO 2 HG2 0.11 -0.04 0.02 -0.04 2.03 2.09 2jq2A16 PRO 2 HG3 0.07 0.08 0.08 -0.04 2.03 2.21 2jq2A16 PRO 2 HD2 0.11 0.11 0.19 -0.04 3.68 4.05 2jq2A16 PRO 2 HD3 0.05 0.14 0.15 -0.04 3.65 3.94 2jq2A16 LEU 3 H -0.06 0.16 0.13 -0.55 8.37 8.07 2jq2A16 LEU 3 HA -0.04 0.27 0.68 -0.75 4.35 4.51 2jq2A16 LEU 3 HB2 -0.69 -0.02 0.20 -0.04 1.64 1.09 2jq2A16 LEU 3 HB3 -0.70 0.09 0.09 -0.04 1.64 1.08 2jq2A16 LEU 3 HG -0.11 -0.03 0.08 -0.04 1.64 1.55 2jq2A16 LEU 3 HD13 0.08 -0.01 -0.20 -0.04 0.93 0.76 2jq2A16 LEU 3 HD23 -0.17 0.02 0.02 -0.04 0.89 0.72 2jq2A16 LYS 4 H 0.20 0.16 -0.62 -0.55 8.42 7.61 2jq2A16 LYS 4 HA 0.74 0.07 0.35 -0.75 4.32 4.73 2jq2A16 LYS 4 HB2 0.23 0.06 -0.06 -0.04 1.87 2.06 2jq2A16 LYS 4 HB3 0.43 0.05 0.03 -0.04 1.79 2.26 2jq2A16 LYS 4 HG2 0.25 0.02 0.02 -0.04 1.46 1.70 2jq2A16 LYS 4 HG3 0.17 -0.09 -0.01 -0.04 1.46 1.49 2jq2A16 LYS 4 HD2 0.15 0.04 -0.01 -0.04 1.69 1.82 2jq2A16 LYS 4 HD3 0.20 0.02 -0.00 -0.04 1.68 1.86 2jq2A16 LYS 4 HE2 0.10 -0.00 0.01 -0.04 2.99 3.05 2jq2A16 LYS 4 HE3 0.09 -0.02 0.02 -0.04 2.99 3.04 2jq2A16 GLN 5 H 0.30 0.17 -0.54 -0.55 8.47 7.85 2jq2A16 GLN 5 HA -0.12 0.18 0.56 -0.75 4.36 4.23 2jq2A16 GLN 5 HB2 -0.07 0.01 0.10 -0.04 2.15 2.15 2jq2A16 GLN 5 HB3 0.04 0.00 -0.01 -0.04 2.02 2.00 2jq2A16 GLN 5 HG2 0.29 0.03 -0.05 -0.04 2.40 2.62 2jq2A16 GLN 5 HG3 0.00 0.02 -0.22 -0.04 2.39 2.14 2jq2A16 GLN 5 HE21 -0.11 -0.02 -0.06 -0.04 6.97 6.74 2jq2A16 GLN 5 HE22 0.08 -0.01 -0.02 -0.04 7.69 7.70 2jq2A16 TYR 6 H 0.50 0.57 -0.45 -0.55 8.29 8.37 2jq2A16 TYR 6 HA 0.08 0.15 0.73 -0.75 4.56 4.76 2jq2A16 TYR 6 HB2 0.19 0.19 0.17 -0.04 3.06 3.57 2jq2A16 TYR 6 HB3 0.13 -0.04 0.08 -0.04 2.98 3.11 2jq2A16 TYR 6 HD2 0.07 -0.09 -0.03 -0.04 7.15 7.06 2jq2A16 TYR 6 HE2 -0.01 0.08 0.00 -0.04 6.85 6.88 2jq2A16 TRP 7 H 0.38 0.23 -0.20 -0.55 7.97 7.84 2jq2A16 TRP 7 HA 0.14 0.11 0.77 -0.75 4.62 4.89 2jq2A16 TRP 7 HB2 0.07 -0.05 0.14 -0.04 3.23 3.35 2jq2A16 TRP 7 HB3 0.09 -0.00 0.05 -0.04 3.23 3.33 2jq2A16 TRP 7 HD1 0.12 -0.02 0.08 -0.04 7.22 7.36 2jq2A16 TRP 7 HE1 0.07 -0.21 0.20 -0.04 10.20 10.22 2jq2A16 TRP 7 HE3 0.04 -0.07 0.06 -0.04 7.59 7.58 2jq2A16 TRP 7 HZ2 0.05 -0.04 0.03 -0.04 7.44 7.44 2jq2A16 TRP 7 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 2jq2A16 TRP 7 HH2 0.03 -0.01 0.01 -0.04 7.19 7.18 2jq2A16 TRP 8 H 0.25 0.41 -0.47 -0.55 7.97 7.62 2jq2A16 TRP 8 HA -0.28 0.13 0.47 -0.75 4.62 4.18 2jq2A16 TRP 8 HB2 -0.14 0.11 -0.01 -0.04 3.23 3.15 2jq2A16 TRP 8 HB3 -0.06 -0.03 0.05 -0.04 3.23 3.14 2jq2A16 TRP 8 HD1 -0.18 0.01 0.04 -0.04 7.22 7.05 2jq2A16 TRP 8 HE1 -0.08 -0.02 0.01 -0.04 10.20 10.07 2jq2A16 TRP 8 HE3 -0.04 -0.01 -0.06 -0.04 7.59 7.45 2jq2A16 TRP 8 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.34 2jq2A16 TRP 8 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 2jq2A16 TRP 8 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.10 2jq2A16 ARG 9 H 0.16 0.09 0.00 -0.55 8.46 8.16 2jq2A16 ARG 9 HA -0.22 0.22 0.75 -0.75 4.34 4.32 2jq2A16 ARG 9 HB2 -0.03 0.01 0.00 -0.04 1.90 1.84 2jq2A16 ARG 9 HB3 -0.19 -0.00 0.15 -0.04 1.80 1.72 2jq2A16 ARG 9 HG2 -1.20 -0.08 -0.52 -0.04 1.67 -0.16 2jq2A16 ARG 9 HG3 -0.73 -0.01 -0.07 -0.04 1.67 0.82 2jq2A16 ARG 9 HD2 -0.73 0.28 0.18 -0.04 3.22 2.91 2jq2A16 ARG 9 HD3 -1.36 -0.02 -0.03 -0.04 3.22 1.76 2jq2A16 PRO 10 HA 0.07 0.13 0.44 -0.51 4.44 4.57 2jq2A16 PRO 10 HB2 0.12 0.06 -0.02 -0.04 2.28 2.40 2jq2A16 PRO 10 HB3 0.15 0.05 0.10 -0.04 2.02 2.28 2jq2A16 PRO 10 HG2 0.33 0.10 -0.02 -0.04 2.03 2.39 2jq2A16 PRO 10 HG3 0.36 0.04 0.08 -0.04 2.03 2.48 2jq2A16 PRO 10 HD2 0.22 0.31 -0.62 -0.04 3.68 3.55 2jq2A16 PRO 10 HD3 0.22 0.09 0.16 -0.04 3.65 4.08 2jq2A16 SER 11 H 0.12 0.14 -0.41 -0.55 8.46 7.77 2jq2A16 SER 11 HA 0.05 0.09 0.35 -0.75 4.49 4.23 2jq2A16 SER 11 HB2 0.07 0.01 0.06 -0.04 3.95 4.04 2jq2A16 SER 11 HB3 0.18 0.02 0.02 -0.04 3.93 4.10 2jq2A16 ILE 12 H 0.01 0.25 -0.89 -0.55 8.25 7.07 2jq2A16 ILE 12 HA -0.02 0.07 0.12 -0.75 4.18 3.60 2jq2A16 ILE 12 HB -0.00 0.24 0.04 -0.04 1.89 2.13 2jq2A16 ILE 12 HG12 0.01 0.21 -0.32 -0.04 1.49 1.36 2jq2A16 ILE 12 HG13 0.01 -0.05 -0.08 -0.04 1.21 1.04 2jq2A16 ILE 12 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 2jq2A16 ILE 12 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.83