============================================================================= 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 -9.771 3.781 0.076 -99.200 -91.000 TYR 6 0.840 -4.325 0.908 3.331 -99.200 -91.000 TRP 7 1.040 0.973 -1.871 -2.679 -99.200 -91.000 TRP6 7 1.020 2.426 -1.892 -4.523 -99.200 -91.000 TRP 8 1.040 3.960 6.174 -1.644 -99.200 -91.000 TRP6 8 1.020 4.673 7.862 -0.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A17 HIS 1 HA 0.03 -0.06 0.22 -0.75 4.63 4.08 2jq2A17 HIS 1 HB2 0.05 -0.01 0.00 -0.04 3.26 3.26 2jq2A17 HIS 1 HB3 0.03 -0.04 0.06 -0.04 3.20 3.21 2jq2A17 HIS 1 HD2 0.06 -0.02 -0.05 -0.04 6.97 6.92 2jq2A17 HIS 1 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 2jq2A17 PRO 2 HA -0.03 0.06 0.36 -0.51 4.44 4.32 2jq2A17 PRO 2 HB2 0.09 -0.23 0.04 -0.04 2.28 2.14 2jq2A17 PRO 2 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 2jq2A17 PRO 2 HG2 0.11 0.01 0.04 -0.04 2.03 2.15 2jq2A17 PRO 2 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 2jq2A17 PRO 2 HD2 0.12 0.12 0.19 -0.04 3.68 4.07 2jq2A17 PRO 2 HD3 0.05 0.13 0.15 -0.04 3.65 3.94 2jq2A17 LEU 3 H -0.04 0.15 0.17 -0.55 8.37 8.11 2jq2A17 LEU 3 HA 0.04 0.28 0.71 -0.75 4.35 4.63 2jq2A17 LEU 3 HB2 -0.56 -0.02 0.19 -0.04 1.64 1.20 2jq2A17 LEU 3 HB3 -0.62 0.10 0.10 -0.04 1.64 1.17 2jq2A17 LEU 3 HG -0.09 -0.03 0.09 -0.04 1.64 1.57 2jq2A17 LEU 3 HD13 0.08 -0.01 -0.22 -0.04 0.93 0.74 2jq2A17 LEU 3 HD23 -0.16 0.02 0.01 -0.04 0.89 0.72 2jq2A17 LYS 4 H 0.19 0.12 -0.38 -0.55 8.42 7.79 2jq2A17 LYS 4 HA 0.77 0.08 0.36 -0.75 4.32 4.77 2jq2A17 LYS 4 HB2 0.21 0.05 -0.05 -0.04 1.87 2.04 2jq2A17 LYS 4 HB3 0.46 0.06 0.05 -0.04 1.79 2.32 2jq2A17 LYS 4 HG2 0.26 0.02 0.04 -0.04 1.46 1.73 2jq2A17 LYS 4 HG3 0.17 -0.08 0.04 -0.04 1.46 1.54 2jq2A17 LYS 4 HD2 0.23 0.03 0.01 -0.04 1.69 1.91 2jq2A17 LYS 4 HD3 0.12 0.01 0.01 -0.04 1.68 1.78 2jq2A17 LYS 4 HE2 0.14 0.02 -0.04 -0.04 2.99 3.07 2jq2A17 LYS 4 HE3 0.11 0.02 -0.01 -0.04 2.99 3.07 2jq2A17 GLN 5 H 0.26 0.15 -0.65 -0.55 8.47 7.68 2jq2A17 GLN 5 HA -0.15 0.16 0.52 -0.75 4.36 4.14 2jq2A17 GLN 5 HB2 -0.11 0.01 0.10 -0.04 2.15 2.11 2jq2A17 GLN 5 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.96 2jq2A17 GLN 5 HG2 0.24 0.05 -0.06 -0.04 2.40 2.58 2jq2A17 GLN 5 HG3 0.01 0.02 -0.22 -0.04 2.39 2.16 2jq2A17 GLN 5 HE21 -0.05 -0.02 -0.06 -0.04 6.97 6.81 2jq2A17 GLN 5 HE22 0.18 -0.01 -0.02 -0.04 7.69 7.79 2jq2A17 TYR 6 H 0.47 0.67 -0.40 -0.55 8.29 8.49 2jq2A17 TYR 6 HA 0.08 0.15 0.74 -0.75 4.56 4.78 2jq2A17 TYR 6 HB2 0.19 0.17 0.17 -0.04 3.06 3.54 2jq2A17 TYR 6 HB3 0.13 -0.05 0.08 -0.04 2.98 3.09 2jq2A17 TYR 6 HD2 0.06 -0.08 0.01 -0.04 7.15 7.09 2jq2A17 TYR 6 HE2 -0.06 0.09 0.00 -0.04 6.85 6.84 2jq2A17 TRP 7 H 0.38 0.24 -0.18 -0.55 7.97 7.87 2jq2A17 TRP 7 HA 0.13 0.11 0.77 -0.75 4.62 4.87 2jq2A17 TRP 7 HB2 0.07 -0.03 0.15 -0.04 3.23 3.38 2jq2A17 TRP 7 HB3 0.09 -0.01 0.06 -0.04 3.23 3.33 2jq2A17 TRP 7 HD1 0.11 -0.04 0.08 -0.04 7.22 7.33 2jq2A17 TRP 7 HE1 0.07 -0.22 0.20 -0.04 10.20 10.20 2jq2A17 TRP 7 HE3 0.05 -0.05 0.09 -0.04 7.59 7.64 2jq2A17 TRP 7 HZ2 0.05 -0.04 0.03 -0.04 7.44 7.44 2jq2A17 TRP 7 HZ3 0.04 -0.01 0.03 -0.04 7.13 7.15 2jq2A17 TRP 7 HH2 0.04 -0.01 0.02 -0.04 7.19 7.20 2jq2A17 TRP 8 H 0.24 0.39 -0.47 -0.55 7.97 7.58 2jq2A17 TRP 8 HA -0.28 0.17 0.66 -0.75 4.62 4.42 2jq2A17 TRP 8 HB2 -0.18 0.10 -0.06 -0.04 3.23 3.05 2jq2A17 TRP 8 HB3 -0.09 -0.01 0.02 -0.04 3.23 3.12 2jq2A17 TRP 8 HD1 -0.21 0.02 0.05 -0.04 7.22 7.03 2jq2A17 TRP 8 HE1 -0.09 -0.02 0.01 -0.04 10.20 10.06 2jq2A17 TRP 8 HE3 -0.05 0.01 -0.07 -0.04 7.59 7.43 2jq2A17 TRP 8 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.33 2jq2A17 TRP 8 HZ3 -0.03 -0.01 -0.03 -0.04 7.13 7.02 2jq2A17 TRP 8 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.09 2jq2A17 ARG 9 H 0.14 0.10 0.07 -0.55 8.46 8.22 2jq2A17 ARG 9 HA -0.25 0.23 0.83 -0.75 4.34 4.39 2jq2A17 ARG 9 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 2jq2A17 ARG 9 HB3 -0.13 -0.01 0.16 -0.04 1.80 1.78 2jq2A17 ARG 9 HG2 -0.57 -0.06 -0.41 -0.04 1.67 0.59 2jq2A17 ARG 9 HG3 -0.19 0.00 -0.05 -0.04 1.67 1.39 2jq2A17 ARG 9 HD2 -1.17 -0.01 -0.04 -0.04 3.22 1.96 2jq2A17 ARG 9 HD3 -0.42 -0.04 0.03 -0.04 3.22 2.75 2jq2A17 PRO 10 HA 0.07 0.12 0.45 -0.51 4.44 4.57 2jq2A17 PRO 10 HB2 0.12 0.06 -0.04 -0.04 2.28 2.38 2jq2A17 PRO 10 HB3 0.15 0.05 0.09 -0.04 2.02 2.27 2jq2A17 PRO 10 HG2 0.29 0.10 -0.06 -0.04 2.03 2.32 2jq2A17 PRO 10 HG3 0.38 0.02 0.08 -0.04 2.03 2.46 2jq2A17 PRO 10 HD2 0.16 0.28 -0.68 -0.04 3.68 3.40 2jq2A17 PRO 10 HD3 0.20 0.07 0.17 -0.04 3.65 4.05 2jq2A17 SER 11 H 0.08 0.15 -0.37 -0.55 8.46 7.78 2jq2A17 SER 11 HA 0.06 0.05 0.25 -0.75 4.49 4.09 2jq2A17 SER 11 HB2 0.03 0.02 0.01 -0.04 3.95 3.96 2jq2A17 SER 11 HB3 0.09 0.02 0.01 -0.04 3.93 4.01 2jq2A17 ILE 12 H -0.01 0.15 -1.00 -0.55 8.25 6.85 2jq2A17 ILE 12 HA -0.02 0.03 0.14 -0.75 4.18 3.58 2jq2A17 ILE 12 HB -0.04 0.01 0.03 -0.04 1.89 1.85 2jq2A17 ILE 12 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.43 2jq2A17 ILE 12 HG13 -0.01 -0.00 0.04 -0.04 1.21 1.19 2jq2A17 ILE 12 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 2jq2A17 ILE 12 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83