============================================================================= 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 -11.127 2.302 -6.204 -99.200 -91.000 TYR 6 0.840 -4.579 1.660 3.069 -99.200 -91.000 TRP 7 1.040 0.894 -1.744 -2.472 -99.200 -91.000 TRP6 7 1.020 2.427 -1.925 -4.242 -99.200 -91.000 TRP 8 1.040 4.395 6.310 -1.300 -99.200 -91.000 TRP6 8 1.020 5.547 7.732 0.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A9 HIS 1 HA 0.04 -0.06 0.24 -0.75 4.63 4.09 2jq2A9 HIS 1 HB2 0.05 -0.01 0.09 -0.04 3.26 3.36 2jq2A9 HIS 1 HB3 0.06 -0.04 -0.01 -0.04 3.20 3.18 2jq2A9 HIS 1 HD2 0.04 -0.01 0.01 -0.04 6.97 6.95 2jq2A9 HIS 1 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74 2jq2A9 PRO 2 HA 0.02 0.13 0.35 -0.51 4.44 4.43 2jq2A9 PRO 2 HB2 0.05 -0.14 0.16 -0.04 2.28 2.31 2jq2A9 PRO 2 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 2jq2A9 PRO 2 HG2 0.12 -0.09 0.01 -0.04 2.03 2.03 2jq2A9 PRO 2 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 2jq2A9 PRO 2 HD2 0.04 0.10 0.17 -0.04 3.68 3.96 2jq2A9 PRO 2 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 2jq2A9 LEU 3 H -0.02 0.17 0.11 -0.55 8.37 8.08 2jq2A9 LEU 3 HA -0.08 0.25 0.66 -0.75 4.35 4.44 2jq2A9 LEU 3 HB2 -0.63 -0.02 0.21 -0.04 1.64 1.15 2jq2A9 LEU 3 HB3 -0.75 0.08 0.09 -0.04 1.64 1.03 2jq2A9 LEU 3 HG -0.09 -0.02 0.08 -0.04 1.64 1.57 2jq2A9 LEU 3 HD13 0.12 -0.01 -0.19 -0.04 0.93 0.82 2jq2A9 LEU 3 HD23 -0.13 0.02 0.02 -0.04 0.89 0.76 2jq2A9 LYS 4 H 0.23 0.21 -0.70 -0.55 8.42 7.60 2jq2A9 LYS 4 HA 0.79 0.08 0.34 -0.75 4.32 4.77 2jq2A9 LYS 4 HB2 0.47 0.05 0.04 -0.04 1.87 2.39 2jq2A9 LYS 4 HB3 0.27 -0.02 0.03 -0.04 1.79 2.03 2jq2A9 LYS 4 HG2 0.20 0.05 -0.11 -0.04 1.46 1.56 2jq2A9 LYS 4 HG3 0.15 0.06 -0.36 -0.04 1.46 1.26 2jq2A9 LYS 4 HD2 0.15 0.03 -0.07 -0.04 1.69 1.76 2jq2A9 LYS 4 HD3 0.18 0.00 -0.06 -0.04 1.68 1.76 2jq2A9 LYS 4 HE2 0.13 0.01 -0.01 -0.04 2.99 3.08 2jq2A9 LYS 4 HE3 0.16 -0.04 -0.01 -0.04 2.99 3.05 2jq2A9 GLN 5 H 0.29 0.17 -0.48 -0.55 8.47 7.90 2jq2A9 GLN 5 HA -0.12 0.18 0.53 -0.75 4.36 4.20 2jq2A9 GLN 5 HB2 -0.10 0.02 0.10 -0.04 2.15 2.12 2jq2A9 GLN 5 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 2jq2A9 GLN 5 HG2 0.24 0.01 -0.04 -0.04 2.40 2.57 2jq2A9 GLN 5 HG3 -0.08 0.01 -0.25 -0.04 2.39 2.03 2jq2A9 GLN 5 HE21 -0.23 -0.02 -0.06 -0.04 6.97 6.62 2jq2A9 GLN 5 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.54 2jq2A9 TYR 6 H 0.51 0.59 -0.55 -0.55 8.29 8.28 2jq2A9 TYR 6 HA 0.07 0.14 0.73 -0.75 4.56 4.75 2jq2A9 TYR 6 HB2 0.20 0.21 0.18 -0.04 3.06 3.61 2jq2A9 TYR 6 HB3 0.13 -0.05 0.09 -0.04 2.98 3.12 2jq2A9 TYR 6 HD2 0.08 -0.10 -0.05 -0.04 7.15 7.04 2jq2A9 TYR 6 HE2 0.04 0.06 -0.01 -0.04 6.85 6.90 2jq2A9 TRP 7 H 0.36 0.26 -0.20 -0.55 7.97 7.85 2jq2A9 TRP 7 HA 0.14 0.11 0.78 -0.75 4.62 4.90 2jq2A9 TRP 7 HB2 0.07 -0.04 0.14 -0.04 3.23 3.35 2jq2A9 TRP 7 HB3 0.09 -0.00 0.05 -0.04 3.23 3.33 2jq2A9 TRP 7 HD1 0.12 -0.01 0.10 -0.04 7.22 7.39 2jq2A9 TRP 7 HE1 0.08 -0.21 0.18 -0.04 10.20 10.21 2jq2A9 TRP 7 HE3 0.04 -0.07 0.06 -0.04 7.59 7.58 2jq2A9 TRP 7 HZ2 0.05 -0.04 0.02 -0.04 7.44 7.44 2jq2A9 TRP 7 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 2jq2A9 TRP 7 HH2 0.03 -0.01 0.01 -0.04 7.19 7.18 2jq2A9 TRP 8 H 0.25 0.41 -0.46 -0.55 7.97 7.62 2jq2A9 TRP 8 HA -0.28 0.13 0.47 -0.75 4.62 4.19 2jq2A9 TRP 8 HB2 -0.15 0.12 -0.01 -0.04 3.23 3.15 2jq2A9 TRP 8 HB3 -0.07 -0.03 0.05 -0.04 3.23 3.14 2jq2A9 TRP 8 HD1 -0.19 0.02 0.04 -0.04 7.22 7.05 2jq2A9 TRP 8 HE1 -0.09 -0.01 0.01 -0.04 10.20 10.07 2jq2A9 TRP 8 HE3 -0.04 -0.01 -0.06 -0.04 7.59 7.44 2jq2A9 TRP 8 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.33 2jq2A9 TRP 8 HZ3 -0.03 -0.01 -0.03 -0.04 7.13 7.03 2jq2A9 TRP 8 HH2 -0.03 -0.01 -0.02 -0.04 7.19 7.09 2jq2A9 ARG 9 H 0.16 0.09 0.01 -0.55 8.46 8.17 2jq2A9 ARG 9 HA -0.22 0.22 0.75 -0.75 4.34 4.34 2jq2A9 ARG 9 HB2 -0.02 0.01 0.00 -0.04 1.90 1.85 2jq2A9 ARG 9 HB3 -0.18 -0.03 0.15 -0.04 1.80 1.70 2jq2A9 ARG 9 HG2 -1.17 -0.07 -0.52 -0.04 1.67 -0.13 2jq2A9 ARG 9 HG3 -0.72 -0.01 -0.07 -0.04 1.67 0.83 2jq2A9 ARG 9 HD2 -0.51 -0.07 0.04 -0.04 3.22 2.63 2jq2A9 ARG 9 HD3 -0.71 0.29 0.19 -0.04 3.22 2.94 2jq2A9 PRO 10 HA 0.08 0.11 0.45 -0.51 4.44 4.56 2jq2A9 PRO 10 HB2 0.12 0.08 -0.03 -0.04 2.28 2.41 2jq2A9 PRO 10 HB3 0.15 0.05 0.10 -0.04 2.02 2.27 2jq2A9 PRO 10 HG2 0.32 0.11 -0.02 -0.04 2.03 2.39 2jq2A9 PRO 10 HG3 0.36 0.05 0.08 -0.04 2.03 2.48 2jq2A9 PRO 10 HD2 0.22 0.31 -0.60 -0.04 3.68 3.56 2jq2A9 PRO 10 HD3 0.22 0.09 0.17 -0.04 3.65 4.08 2jq2A9 SER 11 H 0.13 0.13 -0.38 -0.55 8.46 7.80 2jq2A9 SER 11 HA 0.06 0.07 0.30 -0.75 4.49 4.17 2jq2A9 SER 11 HB2 0.19 0.01 0.02 -0.04 3.95 4.13 2jq2A9 SER 11 HB3 0.07 0.01 -0.10 -0.04 3.93 3.88 2jq2A9 ILE 12 H 0.01 0.15 -0.92 -0.55 8.25 6.94 2jq2A9 ILE 12 HA -0.01 0.19 0.62 -0.75 4.18 4.23 2jq2A9 ILE 12 HB -0.04 0.13 0.05 -0.04 1.89 1.99 2jq2A9 ILE 12 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.33 2jq2A9 ILE 12 HG13 -0.04 0.02 -0.14 -0.04 1.21 1.02 2jq2A9 ILE 12 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.88 2jq2A9 ILE 12 HD13 -0.07 0.02 -0.23 -0.04 0.88 0.56