============================================================================= 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 -12.742 3.644 0.552 -99.200 -91.000 TYR 6 0.840 -4.257 1.438 3.076 -99.200 -91.000 TRP 7 1.040 0.353 -2.901 -0.956 -99.200 -91.000 TRP6 7 1.020 1.470 -4.817 -0.193 -99.200 -91.000 TRP 8 1.040 4.196 6.656 -0.452 -99.200 -91.000 TRP6 8 1.020 4.808 7.919 1.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A13 HIS 1 HA 0.06 -0.05 0.20 -0.75 4.63 4.09 2jq2A13 HIS 1 HB2 0.08 -0.03 0.12 -0.04 3.26 3.39 2jq2A13 HIS 1 HB3 0.11 0.02 0.07 -0.04 3.20 3.35 2jq2A13 HIS 1 HD2 0.03 0.00 0.01 -0.04 6.97 6.97 2jq2A13 HIS 1 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2jq2A13 PRO 2 HA 0.07 0.03 0.37 -0.51 4.44 4.40 2jq2A13 PRO 2 HB2 0.12 -0.16 -0.01 -0.04 2.28 2.19 2jq2A13 PRO 2 HB3 0.07 0.04 0.16 -0.04 2.02 2.25 2jq2A13 PRO 2 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 2jq2A13 PRO 2 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 2jq2A13 PRO 2 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2jq2A13 PRO 2 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 2jq2A13 LEU 3 H 0.10 0.14 0.19 -0.55 8.37 8.26 2jq2A13 LEU 3 HA -0.21 0.28 0.72 -0.75 4.35 4.39 2jq2A13 LEU 3 HB2 -0.23 -0.01 0.14 -0.04 1.64 1.50 2jq2A13 LEU 3 HB3 -0.27 0.09 0.09 -0.04 1.64 1.51 2jq2A13 LEU 3 HG 0.52 -0.01 -0.13 -0.04 1.64 1.98 2jq2A13 LEU 3 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 2jq2A13 LEU 3 HD23 0.08 0.01 0.08 -0.04 0.89 1.02 2jq2A13 LYS 4 H 0.25 0.08 -0.15 -0.55 8.42 8.05 2jq2A13 LYS 4 HA 0.41 0.08 0.37 -0.75 4.32 4.43 2jq2A13 LYS 4 HB2 0.15 0.03 -0.01 -0.04 1.87 1.99 2jq2A13 LYS 4 HB3 0.09 0.07 0.03 -0.04 1.79 1.93 2jq2A13 LYS 4 HG2 0.02 0.03 0.06 -0.04 1.46 1.52 2jq2A13 LYS 4 HG3 0.11 -0.10 0.08 -0.04 1.46 1.52 2jq2A13 LYS 4 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 2jq2A13 LYS 4 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2jq2A13 LYS 4 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 2jq2A13 LYS 4 HE3 0.02 0.03 -0.00 -0.04 2.99 3.00 2jq2A13 GLN 5 H 0.34 0.16 -0.54 -0.55 8.47 7.89 2jq2A13 GLN 5 HA 0.19 0.13 0.41 -0.75 4.36 4.34 2jq2A13 GLN 5 HB2 0.01 0.02 0.06 -0.04 2.15 2.19 2jq2A13 GLN 5 HB3 0.10 -0.03 -0.01 -0.04 2.02 2.05 2jq2A13 GLN 5 HG2 0.32 0.06 -0.12 -0.04 2.40 2.62 2jq2A13 GLN 5 HG3 0.04 0.02 -0.23 -0.04 2.39 2.17 2jq2A13 GLN 5 HE21 0.21 0.11 -0.15 -0.04 6.97 7.10 2jq2A13 GLN 5 HE22 0.15 -0.04 -0.05 -0.04 7.69 7.71 2jq2A13 TYR 6 H 0.58 0.61 -0.52 -0.55 8.29 8.40 2jq2A13 TYR 6 HA 0.04 0.14 0.71 -0.75 4.56 4.69 2jq2A13 TYR 6 HB2 -0.21 0.18 0.17 -0.04 3.06 3.16 2jq2A13 TYR 6 HB3 -0.17 -0.07 0.10 -0.04 2.98 2.80 2jq2A13 TYR 6 HD2 0.01 -0.11 -0.00 -0.04 7.15 7.01 2jq2A13 TYR 6 HE2 0.02 0.13 0.02 -0.04 6.85 6.97 2jq2A13 TRP 7 H 0.58 0.30 -0.20 -0.55 7.97 8.10 2jq2A13 TRP 7 HA 0.13 0.01 0.50 -0.75 4.62 4.51 2jq2A13 TRP 7 HB2 0.10 0.15 0.22 -0.04 3.23 3.66 2jq2A13 TRP 7 HB3 0.08 -0.05 0.17 -0.04 3.23 3.38 2jq2A13 TRP 7 HD1 0.13 0.03 0.21 -0.04 7.22 7.55 2jq2A13 TRP 7 HE1 0.04 -0.14 -0.30 -0.04 10.20 9.75 2jq2A13 TRP 7 HE3 0.04 -0.03 -0.00 -0.04 7.59 7.56 2jq2A13 TRP 7 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.35 2jq2A13 TRP 7 HZ3 0.02 0.02 -0.03 -0.04 7.13 7.10 2jq2A13 TRP 7 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2jq2A13 TRP 8 H 0.32 0.76 -0.25 -0.55 7.97 8.25 2jq2A13 TRP 8 HA 0.09 0.16 0.68 -0.75 4.62 4.79 2jq2A13 TRP 8 HB2 0.03 0.10 -0.06 -0.04 3.23 3.26 2jq2A13 TRP 8 HB3 0.01 -0.00 0.05 -0.04 3.23 3.25 2jq2A13 TRP 8 HD1 0.03 0.02 0.05 -0.04 7.22 7.28 2jq2A13 TRP 8 HE1 0.01 -0.02 0.01 -0.04 10.20 10.16 2jq2A13 TRP 8 HE3 -0.02 0.01 -0.05 -0.04 7.59 7.49 2jq2A13 TRP 8 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.38 2jq2A13 TRP 8 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 2jq2A13 TRP 8 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.12 2jq2A13 ARG 9 H 0.15 0.14 0.14 -0.55 8.46 8.33 2jq2A13 ARG 9 HA -0.21 0.22 0.80 -0.75 4.34 4.39 2jq2A13 ARG 9 HB2 0.00 0.02 0.05 -0.04 1.90 1.94 2jq2A13 ARG 9 HB3 -0.13 -0.02 0.17 -0.04 1.80 1.78 2jq2A13 ARG 9 HG2 -0.44 -0.06 -0.39 -0.04 1.67 0.74 2jq2A13 ARG 9 HG3 -0.28 -0.01 -0.04 -0.04 1.67 1.30 2jq2A13 ARG 9 HD2 -0.76 0.31 0.12 -0.04 3.22 2.85 2jq2A13 ARG 9 HD3 -1.39 -0.02 -0.04 -0.04 3.22 1.73 2jq2A13 PRO 10 HA -0.01 0.12 0.44 -0.51 4.44 4.49 2jq2A13 PRO 10 HB2 0.24 0.07 -0.05 -0.04 2.28 2.51 2jq2A13 PRO 10 HB3 -0.14 0.04 0.08 -0.04 2.02 1.96 2jq2A13 PRO 10 HG2 0.33 0.07 -0.04 -0.04 2.03 2.36 2jq2A13 PRO 10 HG3 0.57 0.02 0.06 -0.04 2.03 2.64 2jq2A13 PRO 10 HD2 0.15 0.29 -0.65 -0.04 3.68 3.43 2jq2A13 PRO 10 HD3 0.12 0.06 0.18 -0.04 3.65 3.97 2jq2A13 SER 11 H 0.07 0.16 -0.30 -0.55 8.46 7.85 2jq2A13 SER 11 HA 0.07 0.06 0.29 -0.75 4.49 4.15 2jq2A13 SER 11 HB2 -0.01 0.03 -0.09 -0.04 3.95 3.83 2jq2A13 SER 11 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2jq2A13 ILE 12 H -0.01 0.16 -1.05 -0.55 8.25 6.80 2jq2A13 ILE 12 HA -0.03 0.03 0.14 -0.75 4.18 3.58 2jq2A13 ILE 12 HB -0.06 0.01 0.05 -0.04 1.89 1.85 2jq2A13 ILE 12 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.42 2jq2A13 ILE 12 HG13 -0.03 -0.02 0.03 -0.04 1.21 1.14 2jq2A13 ILE 12 HG23 -0.02 0.01 0.05 -0.04 0.93 0.93 2jq2A13 ILE 12 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84