============================================================================= 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 -12.257 2.058 -5.390 -99.200 -91.000 TYR 6 0.840 -4.849 1.126 3.276 -99.200 -91.000 TRP 7 1.040 0.436 -2.311 -1.560 -99.200 -91.000 TRP6 7 1.020 1.666 -4.306 -1.581 -99.200 -91.000 TRP 8 1.040 5.261 6.085 0.765 -99.200 -91.000 TRP6 8 1.020 6.654 6.113 2.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq2A12 HIS 1 HA 0.05 -0.07 0.20 -0.75 4.63 4.05 2jq2A12 HIS 1 HB2 0.04 -0.02 0.14 -0.04 3.26 3.39 2jq2A12 HIS 1 HB3 0.06 0.00 0.11 -0.04 3.20 3.33 2jq2A12 HIS 1 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 2jq2A12 HIS 1 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2jq2A12 PRO 2 HA 0.03 0.12 0.35 -0.51 4.44 4.43 2jq2A12 PRO 2 HB2 0.12 -0.15 0.15 -0.04 2.28 2.37 2jq2A12 PRO 2 HB3 0.06 0.10 0.15 -0.04 2.02 2.28 2jq2A12 PRO 2 HG2 0.12 -0.10 0.01 -0.04 2.03 2.02 2jq2A12 PRO 2 HG3 0.07 0.08 0.07 -0.04 2.03 2.21 2jq2A12 PRO 2 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 2jq2A12 PRO 2 HD3 0.03 0.17 0.14 -0.04 3.65 3.95 2jq2A12 LEU 3 H 0.03 0.18 0.11 -0.55 8.37 8.14 2jq2A12 LEU 3 HA -0.06 0.25 0.67 -0.75 4.35 4.45 2jq2A12 LEU 3 HB2 -0.65 -0.01 0.20 -0.04 1.64 1.13 2jq2A12 LEU 3 HB3 -0.74 0.08 0.09 -0.04 1.64 1.03 2jq2A12 LEU 3 HG -0.08 -0.02 0.08 -0.04 1.64 1.58 2jq2A12 LEU 3 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.68 2jq2A12 LEU 3 HD23 -0.28 0.02 0.02 -0.04 0.89 0.61 2jq2A12 LYS 4 H 0.26 0.23 -0.73 -0.55 8.42 7.62 2jq2A12 LYS 4 HA 0.54 0.07 0.34 -0.75 4.32 4.52 2jq2A12 LYS 4 HB2 0.07 0.03 0.04 -0.04 1.87 1.97 2jq2A12 LYS 4 HB3 0.16 0.01 0.03 -0.04 1.79 1.94 2jq2A12 LYS 4 HG2 0.19 0.05 -0.10 -0.04 1.46 1.56 2jq2A12 LYS 4 HG3 0.16 0.04 -0.34 -0.04 1.46 1.29 2jq2A12 LYS 4 HD2 0.11 0.03 -0.06 -0.04 1.69 1.72 2jq2A12 LYS 4 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.64 2jq2A12 LYS 4 HE2 0.08 0.02 -0.01 -0.04 2.99 3.04 2jq2A12 LYS 4 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.98 2jq2A12 GLN 5 H 0.37 0.18 -0.43 -0.55 8.47 8.04 2jq2A12 GLN 5 HA 0.21 0.13 0.53 -0.75 4.36 4.48 2jq2A12 GLN 5 HB2 0.12 -0.00 0.01 -0.04 2.15 2.24 2jq2A12 GLN 5 HB3 0.14 0.05 -0.03 -0.04 2.02 2.13 2jq2A12 GLN 5 HG2 -0.06 0.03 0.05 -0.04 2.40 2.38 2jq2A12 GLN 5 HG3 0.05 -0.01 0.07 -0.04 2.39 2.46 2jq2A12 GLN 5 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2jq2A12 GLN 5 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2jq2A12 TYR 6 H 0.60 0.53 -0.57 -0.55 8.29 8.30 2jq2A12 TYR 6 HA 0.06 0.15 0.64 -0.75 4.56 4.65 2jq2A12 TYR 6 HB2 -0.08 0.18 0.15 -0.04 3.06 3.27 2jq2A12 TYR 6 HB3 -0.08 -0.02 0.08 -0.04 2.98 2.92 2jq2A12 TYR 6 HD2 0.03 -0.10 -0.05 -0.04 7.15 6.99 2jq2A12 TYR 6 HE2 0.02 0.05 -0.01 -0.04 6.85 6.86 2jq2A12 TRP 7 H 0.66 0.20 -0.24 -0.55 7.97 8.04 2jq2A12 TRP 7 HA 0.15 0.03 0.39 -0.75 4.62 4.43 2jq2A12 TRP 7 HB2 0.12 0.04 0.18 -0.04 3.23 3.53 2jq2A12 TRP 7 HB3 0.09 -0.05 0.02 -0.04 3.23 3.24 2jq2A12 TRP 7 HD1 0.13 0.06 0.17 -0.04 7.22 7.54 2jq2A12 TRP 7 HE1 0.05 -0.12 -0.19 -0.04 10.20 9.90 2jq2A12 TRP 7 HE3 0.04 -0.13 -0.21 -0.04 7.59 7.26 2jq2A12 TRP 7 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.35 2jq2A12 TRP 7 HZ3 0.02 0.14 -0.07 -0.04 7.13 7.18 2jq2A12 TRP 7 HH2 0.02 0.00 -0.00 -0.04 7.19 7.17 2jq2A12 TRP 8 H 0.47 0.18 -0.01 -0.55 7.97 8.06 2jq2A12 TRP 8 HA 0.10 0.03 0.33 -0.75 4.62 4.33 2jq2A12 TRP 8 HB2 0.07 0.03 -0.25 -0.04 3.23 3.04 2jq2A12 TRP 8 HB3 0.08 0.30 0.40 -0.04 3.23 3.97 2jq2A12 TRP 8 HD1 0.04 -0.02 0.06 -0.04 7.22 7.26 2jq2A12 TRP 8 HE1 0.02 -0.02 0.02 -0.04 10.20 10.18 2jq2A12 TRP 8 HE3 0.03 0.07 0.01 -0.04 7.59 7.66 2jq2A12 TRP 8 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.39 2jq2A12 TRP 8 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.09 2jq2A12 TRP 8 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.14 2jq2A12 ARG 9 H 0.28 0.08 -0.94 -0.55 8.46 7.32 2jq2A12 ARG 9 HA 0.01 -0.01 0.24 -0.75 4.34 3.83 2jq2A12 ARG 9 HB2 -0.25 -0.07 0.07 -0.04 1.90 1.61 2jq2A12 ARG 9 HB3 -0.40 0.19 0.51 -0.04 1.80 2.07 2jq2A12 ARG 9 HG2 -1.41 -0.03 -0.71 -0.04 1.67 -0.52 2jq2A12 ARG 9 HG3 -0.54 -0.02 -0.16 -0.04 1.67 0.90 2jq2A12 ARG 9 HD2 -1.04 0.06 0.04 -0.04 3.22 2.24 2jq2A12 ARG 9 HD3 -1.73 -0.04 -0.04 -0.04 3.22 1.38 2jq2A12 PRO 10 HA 0.05 0.08 0.43 -0.51 4.44 4.49 2jq2A12 PRO 10 HB2 0.11 0.04 0.03 -0.04 2.28 2.43 2jq2A12 PRO 10 HB3 0.18 0.01 0.12 -0.04 2.02 2.29 2jq2A12 PRO 10 HG2 0.24 0.18 0.15 -0.04 2.03 2.56 2jq2A12 PRO 10 HG3 0.48 0.04 0.10 -0.04 2.03 2.61 2jq2A12 PRO 10 HD2 0.38 0.14 0.15 -0.04 3.68 4.30 2jq2A12 PRO 10 HD3 0.23 0.12 0.01 -0.04 3.65 3.98 2jq2A12 SER 11 H 0.16 0.03 -0.44 -0.55 8.46 7.67 2jq2A12 SER 11 HA -0.10 0.16 0.52 -0.75 4.49 4.31 2jq2A12 SER 11 HB2 -0.31 0.13 0.03 -0.04 3.95 3.76 2jq2A12 SER 11 HB3 0.12 -0.12 -0.01 -0.04 3.93 3.87 2jq2A12 ILE 12 H 0.12 0.30 -0.76 -0.55 8.25 7.35 2jq2A12 ILE 12 HA 0.26 0.13 0.44 -0.75 4.18 4.26 2jq2A12 ILE 12 HB 0.06 0.12 0.08 -0.04 1.89 2.12 2jq2A12 ILE 12 HG12 0.18 -0.03 -0.10 -0.04 1.49 1.50 2jq2A12 ILE 12 HG13 0.18 -0.07 -0.08 -0.04 1.21 1.20 2jq2A12 ILE 12 HG23 0.06 -0.01 0.02 -0.04 0.93 0.96 2jq2A12 ILE 12 HD13 0.01 -0.02 0.02 -0.04 0.88 0.84