============================================================================= 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 -10.959 3.011 -5.977 -99.200 -91.000 TYR 6 0.840 -4.509 1.268 3.191 -99.200 -91.000 TRP 7 1.040 0.974 -1.829 -2.414 -99.200 -91.000 TRP6 7 1.020 2.473 -1.946 -4.219 -99.200 -91.000 TRP 8 1.040 4.259 6.333 -1.272 -99.200 -91.000 TRP6 8 1.020 5.152 7.887 0.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A10 HIS 1 HA 0.04 -0.06 0.22 -0.75 4.63 4.08 2jq2A10 HIS 1 HB2 0.05 -0.00 0.05 -0.04 3.26 3.32 2jq2A10 HIS 1 HB3 0.05 -0.05 0.01 -0.04 3.20 3.17 2jq2A10 HIS 1 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 2jq2A10 HIS 1 HE1 0.01 -0.01 0.01 -0.04 7.75 7.73 2jq2A10 PRO 2 HA 0.04 0.10 0.34 -0.51 4.44 4.42 2jq2A10 PRO 2 HB2 0.09 -0.14 0.13 -0.04 2.28 2.32 2jq2A10 PRO 2 HB3 0.05 0.09 0.16 -0.04 2.02 2.27 2jq2A10 PRO 2 HG2 0.13 -0.04 0.02 -0.04 2.03 2.09 2jq2A10 PRO 2 HG3 0.09 0.08 0.08 -0.04 2.03 2.24 2jq2A10 PRO 2 HD2 0.20 0.11 0.18 -0.04 3.68 4.13 2jq2A10 PRO 2 HD3 0.10 0.14 0.14 -0.04 3.65 4.00 2jq2A10 LEU 3 H -0.00 0.16 0.13 -0.55 8.37 8.12 2jq2A10 LEU 3 HA 0.03 0.27 0.68 -0.75 4.35 4.58 2jq2A10 LEU 3 HB2 -0.71 -0.02 0.20 -0.04 1.64 1.07 2jq2A10 LEU 3 HB3 -0.69 0.08 0.09 -0.04 1.64 1.09 2jq2A10 LEU 3 HG -0.08 -0.03 0.08 -0.04 1.64 1.57 2jq2A10 LEU 3 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.77 2jq2A10 LEU 3 HD23 -0.15 0.02 0.02 -0.04 0.89 0.74 2jq2A10 LYS 4 H 0.21 0.16 -0.61 -0.55 8.42 7.63 2jq2A10 LYS 4 HA 0.75 0.07 0.35 -0.75 4.32 4.74 2jq2A10 LYS 4 HB2 0.19 0.06 -0.06 -0.04 1.87 2.02 2jq2A10 LYS 4 HB3 0.41 0.05 0.03 -0.04 1.79 2.24 2jq2A10 LYS 4 HG2 0.25 0.01 0.02 -0.04 1.46 1.70 2jq2A10 LYS 4 HG3 0.17 -0.08 -0.01 -0.04 1.46 1.50 2jq2A10 LYS 4 HD2 0.20 0.02 -0.00 -0.04 1.69 1.87 2jq2A10 LYS 4 HD3 0.12 0.00 0.01 -0.04 1.68 1.77 2jq2A10 LYS 4 HE2 0.08 0.02 -0.01 -0.04 2.99 3.03 2jq2A10 LYS 4 HE3 0.10 0.00 -0.02 -0.04 2.99 3.04 2jq2A10 GLN 5 H 0.27 0.17 -0.56 -0.55 8.47 7.79 2jq2A10 GLN 5 HA -0.16 0.18 0.55 -0.75 4.36 4.17 2jq2A10 GLN 5 HB2 -0.13 0.01 0.10 -0.04 2.15 2.10 2jq2A10 GLN 5 HB3 -0.04 0.00 -0.01 -0.04 2.02 1.93 2jq2A10 GLN 5 HG2 0.21 0.03 -0.05 -0.04 2.40 2.55 2jq2A10 GLN 5 HG3 -0.02 0.01 -0.22 -0.04 2.39 2.12 2jq2A10 GLN 5 HE21 -0.18 -0.02 -0.06 -0.04 6.97 6.67 2jq2A10 GLN 5 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 2jq2A10 TYR 6 H 0.49 0.57 -0.46 -0.55 8.29 8.33 2jq2A10 TYR 6 HA 0.08 0.15 0.73 -0.75 4.56 4.76 2jq2A10 TYR 6 HB2 0.21 0.20 0.17 -0.04 3.06 3.59 2jq2A10 TYR 6 HB3 0.14 -0.05 0.08 -0.04 2.98 3.11 2jq2A10 TYR 6 HD2 0.08 -0.09 -0.03 -0.04 7.15 7.07 2jq2A10 TYR 6 HE2 0.04 0.08 0.00 -0.04 6.85 6.93 2jq2A10 TRP 7 H 0.37 0.23 -0.19 -0.55 7.97 7.83 2jq2A10 TRP 7 HA 0.13 0.11 0.77 -0.75 4.62 4.88 2jq2A10 TRP 7 HB2 0.07 -0.04 0.13 -0.04 3.23 3.34 2jq2A10 TRP 7 HB3 0.09 -0.01 0.05 -0.04 3.23 3.32 2jq2A10 TRP 7 HD1 0.12 -0.03 0.08 -0.04 7.22 7.35 2jq2A10 TRP 7 HE1 0.07 -0.21 0.19 -0.04 10.20 10.20 2jq2A10 TRP 7 HE3 0.04 -0.07 0.06 -0.04 7.59 7.58 2jq2A10 TRP 7 HZ2 0.04 -0.04 0.03 -0.04 7.44 7.43 2jq2A10 TRP 7 HZ3 0.02 0.00 0.01 -0.04 7.13 7.13 2jq2A10 TRP 7 HH2 0.03 -0.01 0.01 -0.04 7.19 7.18 2jq2A10 TRP 8 H 0.25 0.41 -0.48 -0.55 7.97 7.60 2jq2A10 TRP 8 HA -0.29 0.13 0.46 -0.75 4.62 4.17 2jq2A10 TRP 8 HB2 -0.15 0.11 -0.02 -0.04 3.23 3.13 2jq2A10 TRP 8 HB3 -0.07 -0.04 0.05 -0.04 3.23 3.13 2jq2A10 TRP 8 HD1 -0.19 0.01 0.04 -0.04 7.22 7.05 2jq2A10 TRP 8 HE1 -0.09 -0.01 -0.00 -0.04 10.20 10.06 2jq2A10 TRP 8 HE3 -0.04 -0.00 -0.05 -0.04 7.59 7.45 2jq2A10 TRP 8 HZ2 -0.04 -0.01 -0.02 -0.04 7.44 7.33 2jq2A10 TRP 8 HZ3 -0.03 -0.01 -0.02 -0.04 7.13 7.02 2jq2A10 TRP 8 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 2jq2A10 ARG 9 H 0.14 0.09 0.01 -0.55 8.46 8.14 2jq2A10 ARG 9 HA -0.22 0.24 0.75 -0.75 4.34 4.35 2jq2A10 ARG 9 HB2 -0.10 0.01 -0.01 -0.04 1.90 1.76 2jq2A10 ARG 9 HB3 -0.27 0.00 0.12 -0.04 1.80 1.62 2jq2A10 ARG 9 HG2 -1.30 0.23 -0.39 -0.04 1.67 0.18 2jq2A10 ARG 9 HG3 -0.50 -0.06 -0.28 -0.04 1.67 0.78 2jq2A10 ARG 9 HD2 -1.84 0.01 -0.06 -0.04 3.22 1.29 2jq2A10 ARG 9 HD3 -0.33 -0.02 -0.04 -0.04 3.22 2.79 2jq2A10 PRO 10 HA 0.06 0.12 0.46 -0.51 4.44 4.57 2jq2A10 PRO 10 HB2 0.12 0.06 -0.01 -0.04 2.28 2.40 2jq2A10 PRO 10 HB3 0.13 0.05 0.11 -0.04 2.02 2.27 2jq2A10 PRO 10 HG2 0.31 0.10 -0.02 -0.04 2.03 2.38 2jq2A10 PRO 10 HG3 0.31 0.08 0.08 -0.04 2.03 2.46 2jq2A10 PRO 10 HD2 0.22 0.25 -0.54 -0.04 3.68 3.58 2jq2A10 PRO 10 HD3 0.20 0.10 0.19 -0.04 3.65 4.10 2jq2A10 SER 11 H 0.14 0.16 -0.43 -0.55 8.46 7.78 2jq2A10 SER 11 HA 0.05 0.15 0.55 -0.75 4.49 4.49 2jq2A10 SER 11 HB2 0.09 0.01 0.13 -0.04 3.95 4.14 2jq2A10 SER 11 HB3 0.16 -0.02 0.01 -0.04 3.93 4.04 2jq2A10 ILE 12 H 0.01 0.23 -0.93 -0.55 8.25 7.01 2jq2A10 ILE 12 HA -0.03 0.09 0.21 -0.75 4.18 3.69 2jq2A10 ILE 12 HB -0.07 0.10 0.06 -0.04 1.89 1.94 2jq2A10 ILE 12 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 2jq2A10 ILE 12 HG13 -0.06 -0.01 0.03 -0.04 1.21 1.13 2jq2A10 ILE 12 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 2jq2A10 ILE 12 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.79