============================================================================= 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 -8.652 0.020 -8.266 -99.200 -91.000 TYR 6 0.840 -5.178 2.552 2.482 -99.200 -91.000 TRP 7 1.040 0.365 -2.389 0.521 -99.200 -91.000 TRP6 7 1.020 1.480 -4.237 1.437 -99.200 -91.000 TRP 8 1.040 4.980 6.218 -1.247 -99.200 -91.000 TRP6 8 1.020 5.975 7.472 0.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A7 HIS 1 HA 0.04 -0.06 0.24 -0.75 4.63 4.09 2jq2A7 HIS 1 HB2 0.06 -0.00 0.08 -0.04 3.26 3.36 2jq2A7 HIS 1 HB3 0.06 -0.05 -0.01 -0.04 3.20 3.15 2jq2A7 HIS 1 HD2 0.02 -0.00 0.05 -0.04 6.97 6.99 2jq2A7 HIS 1 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 2jq2A7 PRO 2 HA 0.06 0.13 0.34 -0.51 4.44 4.46 2jq2A7 PRO 2 HB2 0.10 -0.15 0.17 -0.04 2.28 2.36 2jq2A7 PRO 2 HB3 0.06 0.10 0.15 -0.04 2.02 2.29 2jq2A7 PRO 2 HG2 0.07 -0.08 0.02 -0.04 2.03 1.99 2jq2A7 PRO 2 HG3 0.04 0.09 0.08 -0.04 2.03 2.19 2jq2A7 PRO 2 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 2jq2A7 PRO 2 HD3 0.07 0.16 0.14 -0.04 3.65 3.98 2jq2A7 LEU 3 H 0.04 0.17 0.11 -0.55 8.37 8.15 2jq2A7 LEU 3 HA 0.10 0.26 0.66 -0.75 4.35 4.61 2jq2A7 LEU 3 HB2 -1.03 -0.00 0.20 -0.04 1.64 0.77 2jq2A7 LEU 3 HB3 -0.77 0.08 0.09 -0.04 1.64 1.00 2jq2A7 LEU 3 HG -0.06 -0.02 0.09 -0.04 1.64 1.60 2jq2A7 LEU 3 HD13 0.18 -0.01 -0.17 -0.04 0.93 0.89 2jq2A7 LEU 3 HD23 -0.27 0.02 0.02 -0.04 0.89 0.62 2jq2A7 LYS 4 H 0.23 0.22 -0.72 -0.55 8.42 7.60 2jq2A7 LYS 4 HA 0.41 0.07 0.37 -0.75 4.32 4.42 2jq2A7 LYS 4 HB2 -0.03 0.04 0.04 -0.04 1.87 1.88 2jq2A7 LYS 4 HB3 0.06 -0.00 0.04 -0.04 1.79 1.85 2jq2A7 LYS 4 HG2 0.14 0.07 -0.12 -0.04 1.46 1.51 2jq2A7 LYS 4 HG3 0.12 0.05 -0.24 -0.04 1.46 1.34 2jq2A7 LYS 4 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.56 2jq2A7 LYS 4 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 2jq2A7 LYS 4 HE2 -0.22 0.01 -0.02 -0.04 2.99 2.72 2jq2A7 LYS 4 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 2jq2A7 GLN 5 H 0.36 0.20 -0.40 -0.55 8.47 8.08 2jq2A7 GLN 5 HA 0.21 0.11 0.44 -0.75 4.36 4.37 2jq2A7 GLN 5 HB2 0.05 0.03 0.08 -0.04 2.15 2.27 2jq2A7 GLN 5 HB3 0.14 0.01 0.02 -0.04 2.02 2.14 2jq2A7 GLN 5 HG2 0.32 0.01 -0.03 -0.04 2.40 2.66 2jq2A7 GLN 5 HG3 -0.05 0.03 -0.27 -0.04 2.39 2.06 2jq2A7 GLN 5 HE21 -0.21 -0.01 -0.07 -0.04 6.97 6.64 2jq2A7 GLN 5 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.60 2jq2A7 TYR 6 H 0.66 0.42 -0.70 -0.55 8.29 8.12 2jq2A7 TYR 6 HA 0.06 0.14 0.62 -0.75 4.56 4.63 2jq2A7 TYR 6 HB2 -0.04 0.19 0.15 -0.04 3.06 3.32 2jq2A7 TYR 6 HB3 -0.07 -0.03 0.07 -0.04 2.98 2.91 2jq2A7 TYR 6 HD2 0.04 -0.09 -0.05 -0.04 7.15 7.01 2jq2A7 TYR 6 HE2 0.03 0.05 -0.01 -0.04 6.85 6.88 2jq2A7 TRP 7 H 0.74 0.20 -0.19 -0.55 7.97 8.17 2jq2A7 TRP 7 HA 0.15 0.06 0.44 -0.75 4.62 4.52 2jq2A7 TRP 7 HB2 0.13 0.08 0.23 -0.04 3.23 3.63 2jq2A7 TRP 7 HB3 0.09 -0.28 0.12 -0.04 3.23 3.12 2jq2A7 TRP 7 HD1 0.14 0.02 0.23 -0.04 7.22 7.56 2jq2A7 TRP 7 HE1 0.03 -0.09 -0.18 -0.04 10.20 9.92 2jq2A7 TRP 7 HE3 0.04 -0.20 -0.35 -0.04 7.59 7.04 2jq2A7 TRP 7 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 2jq2A7 TRP 7 HZ3 0.02 0.09 -0.15 -0.04 7.13 7.04 2jq2A7 TRP 7 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 2jq2A7 TRP 8 H 0.48 0.17 -0.00 -0.55 7.97 8.07 2jq2A7 TRP 8 HA 0.10 0.04 0.32 -0.75 4.62 4.33 2jq2A7 TRP 8 HB2 0.08 0.05 -0.34 -0.04 3.23 2.98 2jq2A7 TRP 8 HB3 0.08 0.28 0.36 -0.04 3.23 3.91 2jq2A7 TRP 8 HD1 0.04 -0.02 0.02 -0.04 7.22 7.22 2jq2A7 TRP 8 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.15 2jq2A7 TRP 8 HE3 0.03 0.08 0.00 -0.04 7.59 7.66 2jq2A7 TRP 8 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 2jq2A7 TRP 8 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 2jq2A7 TRP 8 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2jq2A7 ARG 9 H 0.29 0.63 -0.63 -0.55 8.46 8.21 2jq2A7 ARG 9 HA -0.24 0.20 0.87 -0.75 4.34 4.41 2jq2A7 ARG 9 HB2 0.07 0.07 0.07 -0.04 1.90 2.06 2jq2A7 ARG 9 HB3 -0.11 -0.03 0.04 -0.04 1.80 1.66 2jq2A7 ARG 9 HG2 0.06 -0.01 -0.14 -0.04 1.67 1.53 2jq2A7 ARG 9 HG3 0.09 0.01 0.00 -0.04 1.67 1.73 2jq2A7 ARG 9 HD2 -1.73 -0.01 -0.05 -0.04 3.22 1.39 2jq2A7 ARG 9 HD3 -0.49 -0.03 -0.00 -0.04 3.22 2.66 2jq2A7 PRO 10 HA 0.14 0.19 0.60 -0.51 4.44 4.87 2jq2A7 PRO 10 HB2 0.31 0.05 -0.00 -0.04 2.28 2.60 2jq2A7 PRO 10 HB3 0.08 0.07 0.06 -0.04 2.02 2.19 2jq2A7 PRO 10 HG2 0.34 -0.00 0.04 -0.04 2.03 2.37 2jq2A7 PRO 10 HG3 -0.03 0.15 0.08 -0.04 2.03 2.18 2jq2A7 PRO 10 HD2 0.42 -0.23 -0.21 -0.04 3.68 3.61 2jq2A7 PRO 10 HD3 0.19 0.33 0.14 -0.04 3.65 4.27 2jq2A7 SER 11 H 0.44 0.06 -0.22 -0.55 8.46 8.20 2jq2A7 SER 11 HA -0.08 0.18 0.54 -0.75 4.49 4.38 2jq2A7 SER 11 HB2 -0.44 -0.03 0.09 -0.04 3.95 3.53 2jq2A7 SER 11 HB3 0.09 -0.07 -0.00 -0.04 3.93 3.91 2jq2A7 ILE 12 H 0.07 0.05 -1.05 -0.55 8.25 6.77 2jq2A7 ILE 12 HA -0.03 0.19 0.51 -0.75 4.18 4.10 2jq2A7 ILE 12 HB -0.05 0.15 -0.04 -0.04 1.89 1.91 2jq2A7 ILE 12 HG12 -0.03 -0.20 -0.46 -0.04 1.49 0.76 2jq2A7 ILE 12 HG13 -0.15 0.10 0.00 -0.04 1.21 1.12 2jq2A7 ILE 12 HG23 -0.06 -0.00 0.01 -0.04 0.93 0.83 2jq2A7 ILE 12 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65