============================================================================= 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 -10.934 2.862 -0.348 -99.200 -91.000 TYR 6 0.840 -3.981 0.967 3.307 -99.200 -91.000 TRP 7 1.040 0.540 -2.575 -1.803 -99.200 -91.000 TRP6 7 1.020 1.712 -4.588 -1.522 -99.200 -91.000 TRP 8 1.040 4.250 6.800 0.714 -99.200 -91.000 TRP6 8 1.020 5.833 6.950 -1.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A4 HIS 1 HA 0.04 -0.06 0.24 -0.75 4.63 4.09 2jq2A4 HIS 1 HB2 0.06 -0.02 0.01 -0.04 3.26 3.27 2jq2A4 HIS 1 HB3 0.04 -0.03 0.07 -0.04 3.20 3.23 2jq2A4 HIS 1 HD2 0.10 -0.01 0.01 -0.04 6.97 7.02 2jq2A4 HIS 1 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2jq2A4 PRO 2 HA -0.07 0.11 0.34 -0.51 4.44 4.31 2jq2A4 PRO 2 HB2 0.07 -0.14 0.13 -0.04 2.28 2.31 2jq2A4 PRO 2 HB3 0.02 0.09 0.16 -0.04 2.02 2.24 2jq2A4 PRO 2 HG2 0.08 -0.06 0.02 -0.04 2.03 2.03 2jq2A4 PRO 2 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 2jq2A4 PRO 2 HD2 0.09 0.10 0.18 -0.04 3.68 4.01 2jq2A4 PRO 2 HD3 0.03 0.15 0.14 -0.04 3.65 3.94 2jq2A4 LEU 3 H -0.03 0.17 0.13 -0.55 8.37 8.08 2jq2A4 LEU 3 HA -0.06 0.26 0.68 -0.75 4.35 4.47 2jq2A4 LEU 3 HB2 -0.86 -0.02 0.20 -0.04 1.64 0.92 2jq2A4 LEU 3 HB3 -0.84 0.08 0.09 -0.04 1.64 0.93 2jq2A4 LEU 3 HG -0.10 -0.02 0.08 -0.04 1.64 1.56 2jq2A4 LEU 3 HD13 0.15 -0.01 -0.19 -0.04 0.93 0.84 2jq2A4 LEU 3 HD23 -0.29 0.02 0.01 -0.04 0.89 0.59 2jq2A4 LYS 4 H 0.20 0.18 -0.64 -0.55 8.42 7.61 2jq2A4 LYS 4 HA 0.50 0.07 0.36 -0.75 4.32 4.50 2jq2A4 LYS 4 HB2 0.15 0.06 -0.05 -0.04 1.87 1.99 2jq2A4 LYS 4 HB3 0.09 0.05 0.03 -0.04 1.79 1.91 2jq2A4 LYS 4 HG2 0.13 -0.09 -0.01 -0.04 1.46 1.44 2jq2A4 LYS 4 HG3 0.06 0.06 0.00 -0.04 1.46 1.54 2jq2A4 LYS 4 HD2 -0.05 0.04 0.03 -0.04 1.69 1.66 2jq2A4 LYS 4 HD3 0.19 -0.05 -0.02 -0.04 1.68 1.76 2jq2A4 LYS 4 HE2 0.07 -0.04 0.01 -0.04 2.99 2.99 2jq2A4 LYS 4 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2jq2A4 GLN 5 H 0.35 0.17 -0.50 -0.55 8.47 7.95 2jq2A4 GLN 5 HA 0.17 0.16 0.53 -0.75 4.36 4.46 2jq2A4 GLN 5 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 2jq2A4 GLN 5 HB3 0.11 -0.00 -0.00 -0.04 2.02 2.09 2jq2A4 GLN 5 HG2 0.32 0.03 -0.04 -0.04 2.40 2.67 2jq2A4 GLN 5 HG3 0.08 0.02 -0.21 -0.04 2.39 2.23 2jq2A4 GLN 5 HE21 -0.07 -0.02 -0.06 -0.04 6.97 6.79 2jq2A4 GLN 5 HE22 0.09 -0.01 -0.02 -0.04 7.69 7.71 2jq2A4 TYR 6 H 0.55 0.57 -0.50 -0.55 8.29 8.36 2jq2A4 TYR 6 HA 0.08 0.16 0.69 -0.75 4.56 4.73 2jq2A4 TYR 6 HB2 -0.19 0.20 0.15 -0.04 3.06 3.18 2jq2A4 TYR 6 HB3 -0.15 -0.05 0.09 -0.04 2.98 2.83 2jq2A4 TYR 6 HD2 0.00 -0.10 -0.04 -0.04 7.15 6.98 2jq2A4 TYR 6 HE2 -0.00 0.07 -0.01 -0.04 6.85 6.87 2jq2A4 TRP 7 H 0.58 0.25 -0.22 -0.55 7.97 8.03 2jq2A4 TRP 7 HA 0.15 0.02 0.43 -0.75 4.62 4.47 2jq2A4 TRP 7 HB2 0.11 0.13 0.19 -0.04 3.23 3.62 2jq2A4 TRP 7 HB3 0.11 -0.05 0.18 -0.04 3.23 3.43 2jq2A4 TRP 7 HD1 0.11 0.11 0.13 -0.04 7.22 7.53 2jq2A4 TRP 7 HE1 0.03 -0.10 -0.17 -0.04 10.20 9.92 2jq2A4 TRP 7 HE3 0.06 -0.05 0.02 -0.04 7.59 7.58 2jq2A4 TRP 7 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.35 2jq2A4 TRP 7 HZ3 0.03 0.03 -0.00 -0.04 7.13 7.15 2jq2A4 TRP 7 HH2 0.01 0.01 -0.02 -0.04 7.19 7.16 2jq2A4 TRP 8 H 0.33 0.95 -0.24 -0.55 7.97 8.46 2jq2A4 TRP 8 HA 0.09 0.16 0.67 -0.75 4.62 4.79 2jq2A4 TRP 8 HB2 0.03 0.08 -0.04 -0.04 3.23 3.25 2jq2A4 TRP 8 HB3 0.01 0.03 0.15 -0.04 3.23 3.37 2jq2A4 TRP 8 HD1 -0.02 0.00 0.05 -0.04 7.22 7.21 2jq2A4 TRP 8 HE1 -0.00 -0.02 0.02 -0.04 10.20 10.16 2jq2A4 TRP 8 HE3 0.06 0.07 -0.02 -0.04 7.59 7.66 2jq2A4 TRP 8 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.39 2jq2A4 TRP 8 HZ3 0.04 -0.01 -0.05 -0.04 7.13 7.07 2jq2A4 TRP 8 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.13 2jq2A4 ARG 9 H 0.32 0.22 -0.59 -0.55 8.46 7.85 2jq2A4 ARG 9 HA 0.05 0.00 0.22 -0.75 4.34 3.86 2jq2A4 ARG 9 HB2 -0.37 0.23 0.46 -0.04 1.90 2.18 2jq2A4 ARG 9 HB3 -0.20 -0.09 0.19 -0.04 1.80 1.65 2jq2A4 ARG 9 HG2 -0.99 0.01 -0.77 -0.04 1.67 -0.12 2jq2A4 ARG 9 HG3 -0.84 -0.03 -0.03 -0.04 1.67 0.73 2jq2A4 ARG 9 HD2 -0.12 -0.03 -0.02 -0.04 3.22 3.01 2jq2A4 ARG 9 HD3 0.06 -0.02 -0.08 -0.04 3.22 3.14 2jq2A4 PRO 10 HA -0.04 0.14 0.47 -0.51 4.44 4.50 2jq2A4 PRO 10 HB2 -0.13 0.03 -0.00 -0.04 2.28 2.13 2jq2A4 PRO 10 HB3 -0.05 0.07 0.06 -0.04 2.02 2.06 2jq2A4 PRO 10 HG2 -0.16 -0.01 -0.05 -0.04 2.03 1.77 2jq2A4 PRO 10 HG3 -0.07 0.37 0.06 -0.04 2.03 2.35 2jq2A4 PRO 10 HD2 0.22 -0.15 -0.09 -0.04 3.68 3.62 2jq2A4 PRO 10 HD3 0.12 0.19 -0.24 -0.04 3.65 3.68 2jq2A4 SER 11 H 0.14 0.06 -0.33 -0.55 8.46 7.78 2jq2A4 SER 11 HA 0.08 0.17 0.56 -0.75 4.49 4.55 2jq2A4 SER 11 HB2 0.35 0.05 0.15 -0.04 3.95 4.46 2jq2A4 SER 11 HB3 0.59 -0.03 0.03 -0.04 3.93 4.48 2jq2A4 ILE 12 H 0.03 0.17 -0.96 -0.55 8.25 6.94 2jq2A4 ILE 12 HA 0.01 0.09 0.10 -0.75 4.18 3.62 2jq2A4 ILE 12 HB 0.04 0.24 0.04 -0.04 1.89 2.17 2jq2A4 ILE 12 HG12 0.02 -0.00 -0.36 -0.04 1.49 1.10 2jq2A4 ILE 12 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.07 2jq2A4 ILE 12 HG23 0.01 -0.01 0.03 -0.04 0.93 0.92 2jq2A4 ILE 12 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82