============================================================================= 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 -10.716 1.788 -6.218 -99.200 -91.000 TYR 6 0.840 -4.122 2.583 2.890 -99.200 -91.000 TRP 7 1.040 0.196 -2.571 -1.020 -99.200 -91.000 TRP6 7 1.020 1.093 -4.577 -0.194 -99.200 -91.000 TRP 8 1.040 4.726 6.675 -0.267 -99.200 -91.000 TRP6 8 1.020 5.474 7.847 1.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A11 HIS 1 HA 0.05 -0.05 0.22 -0.75 4.63 4.09 2jq2A11 HIS 1 HB2 0.05 -0.01 0.05 -0.04 3.26 3.31 2jq2A11 HIS 1 HB3 0.06 -0.06 0.00 -0.04 3.20 3.16 2jq2A11 HIS 1 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 2jq2A11 HIS 1 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 2jq2A11 PRO 2 HA 0.12 0.12 0.34 -0.51 4.44 4.52 2jq2A11 PRO 2 HB2 0.19 -0.12 0.15 -0.04 2.28 2.45 2jq2A11 PRO 2 HB3 0.12 0.09 0.15 -0.04 2.02 2.34 2jq2A11 PRO 2 HG2 0.15 -0.07 0.00 -0.04 2.03 2.08 2jq2A11 PRO 2 HG3 0.11 0.08 0.07 -0.04 2.03 2.25 2jq2A11 PRO 2 HD2 0.21 0.11 0.17 -0.04 3.68 4.14 2jq2A11 PRO 2 HD3 0.13 0.15 0.14 -0.04 3.65 4.03 2jq2A11 LEU 3 H 0.20 0.17 0.11 -0.55 8.37 8.31 2jq2A11 LEU 3 HA 0.53 0.24 0.70 -0.75 4.35 5.06 2jq2A11 LEU 3 HB2 -0.03 -0.03 0.22 -0.04 1.64 1.76 2jq2A11 LEU 3 HB3 -0.09 0.08 0.10 -0.04 1.64 1.69 2jq2A11 LEU 3 HG 0.13 -0.02 0.10 -0.04 1.64 1.80 2jq2A11 LEU 3 HD13 0.37 -0.00 -0.13 -0.04 0.93 1.13 2jq2A11 LEU 3 HD23 -0.11 0.02 0.03 -0.04 0.89 0.78 2jq2A11 LYS 4 H 0.30 0.26 -0.78 -0.55 8.42 7.65 2jq2A11 LYS 4 HA 0.57 0.11 0.44 -0.75 4.32 4.69 2jq2A11 LYS 4 HB2 0.14 -0.01 0.02 -0.04 1.87 1.97 2jq2A11 LYS 4 HB3 0.13 0.06 -0.05 -0.04 1.79 1.89 2jq2A11 LYS 4 HG2 0.05 0.03 -0.12 -0.04 1.46 1.38 2jq2A11 LYS 4 HG3 -0.07 0.00 0.07 -0.04 1.46 1.42 2jq2A11 LYS 4 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2jq2A11 LYS 4 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.59 2jq2A11 LYS 4 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2jq2A11 LYS 4 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2jq2A11 GLN 5 H 0.22 0.18 -0.30 -0.55 8.47 8.02 2jq2A11 GLN 5 HA 0.09 0.20 0.60 -0.75 4.36 4.50 2jq2A11 GLN 5 HB2 -0.15 0.02 0.08 -0.04 2.15 2.06 2jq2A11 GLN 5 HB3 -0.03 0.01 0.00 -0.04 2.02 1.97 2jq2A11 GLN 5 HG2 -0.01 0.04 0.01 -0.04 2.40 2.40 2jq2A11 GLN 5 HG3 -0.70 -0.00 -0.21 -0.04 2.39 1.44 2jq2A11 GLN 5 HE21 0.09 0.15 0.00 -0.04 6.97 7.18 2jq2A11 GLN 5 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2jq2A11 TYR 6 H 0.34 0.22 -0.50 -0.55 8.29 7.80 2jq2A11 TYR 6 HA 0.05 0.18 0.67 -0.75 4.56 4.69 2jq2A11 TYR 6 HB2 -0.21 0.17 0.10 -0.04 3.06 3.08 2jq2A11 TYR 6 HB3 -0.13 -0.03 0.10 -0.04 2.98 2.88 2jq2A11 TYR 6 HD2 0.00 -0.09 0.04 -0.04 7.15 7.06 2jq2A11 TYR 6 HE2 0.00 0.08 -0.01 -0.04 6.85 6.88 2jq2A11 TRP 7 H 0.52 0.20 -0.33 -0.55 7.97 7.81 2jq2A11 TRP 7 HA 0.13 0.02 0.46 -0.75 4.62 4.47 2jq2A11 TRP 7 HB2 0.08 0.12 0.15 -0.04 3.23 3.54 2jq2A11 TRP 7 HB3 0.07 -0.04 0.15 -0.04 3.23 3.36 2jq2A11 TRP 7 HD1 0.11 -0.04 0.06 -0.04 7.22 7.31 2jq2A11 TRP 7 HE1 0.09 -0.14 -0.28 -0.04 10.20 9.83 2jq2A11 TRP 7 HE3 0.04 -0.04 -0.00 -0.04 7.59 7.55 2jq2A11 TRP 7 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.37 2jq2A11 TRP 7 HZ3 0.02 0.02 -0.02 -0.04 7.13 7.11 2jq2A11 TRP 7 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 2jq2A11 TRP 8 H 0.34 0.88 -0.16 -0.55 7.97 8.47 2jq2A11 TRP 8 HA 0.08 0.16 0.60 -0.75 4.62 4.70 2jq2A11 TRP 8 HB2 0.03 0.07 -0.04 -0.04 3.23 3.26 2jq2A11 TRP 8 HB3 0.03 -0.01 0.06 -0.04 3.23 3.27 2jq2A11 TRP 8 HD1 0.03 0.02 0.04 -0.04 7.22 7.26 2jq2A11 TRP 8 HE1 0.01 -0.01 0.01 -0.04 10.20 10.16 2jq2A11 TRP 8 HE3 0.02 0.00 -0.06 -0.04 7.59 7.51 2jq2A11 TRP 8 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 2jq2A11 TRP 8 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.06 2jq2A11 TRP 8 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 2jq2A11 ARG 9 H 0.17 0.12 0.10 -0.55 8.46 8.30 2jq2A11 ARG 9 HA -0.21 0.23 0.77 -0.75 4.34 4.38 2jq2A11 ARG 9 HB2 0.02 0.02 0.03 -0.04 1.90 1.93 2jq2A11 ARG 9 HB3 -0.12 -0.04 0.15 -0.04 1.80 1.75 2jq2A11 ARG 9 HG2 -0.41 -0.06 -0.41 -0.04 1.67 0.75 2jq2A11 ARG 9 HG3 -0.26 -0.01 -0.05 -0.04 1.67 1.31 2jq2A11 ARG 9 HD2 -0.45 -0.08 0.02 -0.04 3.22 2.67 2jq2A11 ARG 9 HD3 -0.75 0.32 0.09 -0.04 3.22 2.84 2jq2A11 PRO 10 HA 0.03 0.12 0.46 -0.51 4.44 4.53 2jq2A11 PRO 10 HB2 0.31 0.07 -0.03 -0.04 2.28 2.59 2jq2A11 PRO 10 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 2jq2A11 PRO 10 HG2 0.38 0.11 -0.04 -0.04 2.03 2.44 2jq2A11 PRO 10 HG3 0.57 0.00 0.06 -0.04 2.03 2.63 2jq2A11 PRO 10 HD2 0.17 0.31 -0.68 -0.04 3.68 3.45 2jq2A11 PRO 10 HD3 0.13 0.06 0.16 -0.04 3.65 3.95 2jq2A11 SER 11 H 0.08 0.16 -0.36 -0.55 8.46 7.79 2jq2A11 SER 11 HA 0.06 0.13 0.50 -0.75 4.49 4.43 2jq2A11 SER 11 HB2 0.02 0.04 -0.03 -0.04 3.95 3.93 2jq2A11 SER 11 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 2jq2A11 ILE 12 H -0.00 0.19 -1.06 -0.55 8.25 6.83 2jq2A11 ILE 12 HA -0.04 0.08 0.11 -0.75 4.18 3.59 2jq2A11 ILE 12 HB -0.01 0.21 -0.04 -0.04 1.89 2.00 2jq2A11 ILE 12 HG12 0.01 0.03 -0.30 -0.04 1.49 1.19 2jq2A11 ILE 12 HG13 -0.00 -0.03 -0.09 -0.04 1.21 1.05 2jq2A11 ILE 12 HG23 -0.02 -0.02 0.03 -0.04 0.93 0.88 2jq2A11 ILE 12 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.83