============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 7 1.040 4.171 2.482 -8.145 -99.200 -91.000 TRP6 7 1.020 5.609 1.118 -6.796 -99.200 -91.000 TYR 12 0.840 -0.546 -3.635 -3.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1in2A12 ARG 2 H -0.01 0.12 0.05 -0.55 8.46 8.07 1in2A12 ARG 2 HA 0.01 -0.06 0.17 -0.75 4.34 3.71 1in2A12 ARG 2 HB2 -0.02 0.04 0.02 -0.04 1.90 1.89 1in2A12 ARG 2 HB3 0.00 -0.00 0.07 -0.04 1.80 1.83 1in2A12 ARG 2 HG2 0.06 -0.21 -0.51 -0.04 1.67 0.97 1in2A12 ARG 2 HG3 0.02 0.04 -0.16 -0.04 1.67 1.53 1in2A12 ARG 2 HD2 -0.04 0.04 -0.04 -0.04 3.22 3.14 1in2A12 ARG 2 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.09 1in2A12 ALA 3 H 0.02 0.17 0.01 -0.55 8.40 8.05 1in2A12 ALA 3 HA 0.03 0.14 0.55 -0.75 4.34 4.30 1in2A12 ALA 3 HB3 0.01 0.02 0.15 -0.04 1.41 1.56 1in2A12 GLY 4 H 0.05 0.48 -0.48 -0.55 8.43 7.94 1in2A12 GLY 4 HA2 0.05 0.08 0.25 -0.51 4.01 3.88 1in2A12 GLY 4 HA3 0.05 0.09 0.60 -0.51 4.01 4.23 1in2A12 PRO 5 HA 0.42 0.08 0.53 -0.51 4.44 4.96 1in2A12 PRO 5 HB2 0.48 0.05 0.22 -0.04 2.28 2.98 1in2A12 PRO 5 HB3 0.20 0.06 0.14 -0.04 2.02 2.37 1in2A12 PRO 5 HG2 0.13 0.04 0.08 -0.04 2.03 2.24 1in2A12 PRO 5 HG3 0.12 0.09 0.11 -0.04 2.03 2.31 1in2A12 PRO 5 HD2 0.07 0.13 0.10 -0.04 3.68 3.95 1in2A12 PRO 5 HD3 0.08 0.22 0.23 -0.04 3.65 4.14 1in2A12 LEU 6 H 0.13 0.41 -0.28 -0.55 8.37 8.09 1in2A12 LEU 6 HA -0.25 0.22 0.81 -0.75 4.35 4.37 1in2A12 LEU 6 HB2 -0.01 0.01 -0.23 -0.04 1.64 1.38 1in2A12 LEU 6 HB3 -0.02 0.01 -0.00 -0.04 1.64 1.58 1in2A12 LEU 6 HG -0.07 0.06 -0.02 -0.04 1.64 1.57 1in2A12 LEU 6 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 1in2A12 LEU 6 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 1in2A12 GLN 7 H 0.04 0.22 0.16 -0.55 8.47 8.34 1in2A12 GLN 7 HA -0.05 0.09 0.32 -0.75 4.36 3.97 1in2A12 GLN 7 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 1in2A12 GLN 7 HB3 0.08 0.01 0.14 -0.04 2.02 2.22 1in2A12 GLN 7 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1in2A12 GLN 7 HG3 0.03 0.01 -0.11 -0.04 2.39 2.28 1in2A12 GLN 7 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 1in2A12 GLN 7 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1in2A12 TRP 8 H 0.29 0.07 -0.23 -0.55 7.97 7.55 1in2A12 TRP 8 HA -0.07 0.11 0.42 -0.75 4.62 4.33 1in2A12 TRP 8 HB2 -0.05 0.07 0.01 -0.04 3.23 3.22 1in2A12 TRP 8 HB3 -0.04 0.01 0.05 -0.04 3.23 3.21 1in2A12 TRP 8 HD1 -0.04 -0.10 -0.09 -0.04 7.22 6.95 1in2A12 TRP 8 HE1 -0.03 0.06 -0.05 -0.04 10.20 10.14 1in2A12 TRP 8 HE3 -0.06 -0.00 -0.20 -0.04 7.59 7.29 1in2A12 TRP 8 HZ2 -0.01 0.03 0.00 -0.04 7.44 7.42 1in2A12 TRP 8 HZ3 -0.02 0.02 -0.06 -0.04 7.13 7.03 1in2A12 TRP 8 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1in2A12 LEU 9 H -1.18 0.12 -0.32 -0.55 8.37 6.45 1in2A12 LEU 9 HA -1.01 0.06 0.46 -0.75 4.35 3.11 1in2A12 LEU 9 HB2 -0.87 0.12 0.17 -0.04 1.64 1.02 1in2A12 LEU 9 HB3 -1.16 0.01 -0.00 -0.04 1.64 0.44 1in2A12 LEU 9 HG -2.97 -0.08 -0.01 -0.04 1.64 -1.46 1in2A12 LEU 9 HD13 -0.44 0.03 0.08 -0.04 0.93 0.55 1in2A12 LEU 9 HD23 -0.82 0.00 0.00 -0.04 0.89 0.03 1in2A12 ALA 10 H -0.46 0.55 -0.08 -0.55 8.40 7.86 1in2A12 ALA 10 HA -0.27 0.03 0.38 -0.75 4.34 3.73 1in2A12 ALA 10 HB3 -0.11 0.01 0.06 -0.04 1.41 1.34 1in2A12 GLU 11 H -0.15 0.53 -0.13 -0.55 8.60 8.31 1in2A12 GLU 11 HA -0.03 0.05 0.45 -0.75 4.29 4.01 1in2A12 GLU 11 HB2 -0.00 0.06 0.16 -0.04 2.09 2.26 1in2A12 GLU 11 HB3 0.01 0.01 -0.01 -0.04 1.99 1.96 1in2A12 GLU 11 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 1in2A12 GLU 11 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1in2A12 LYS 12 H -0.16 0.47 -0.21 -0.55 8.42 7.97 1in2A12 LYS 12 HA 0.01 -0.00 0.31 -0.75 4.32 3.89 1in2A12 LYS 12 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1in2A12 LYS 12 HB3 -0.29 0.07 0.18 -0.04 1.79 1.71 1in2A12 LYS 12 HG2 0.07 0.01 -0.17 -0.04 1.46 1.33 1in2A12 LYS 12 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 1in2A12 LYS 12 HD2 0.21 -0.03 -0.03 -0.04 1.69 1.80 1in2A12 LYS 12 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1in2A12 LYS 12 HE2 0.11 -0.00 -0.02 -0.04 2.99 3.04 1in2A12 LYS 12 HE3 0.17 -0.03 -0.02 -0.04 2.99 3.06 1in2A12 TYR 13 H -0.24 0.54 -0.23 -0.55 8.29 7.82 1in2A12 TYR 13 HA -0.04 -0.01 0.48 -0.75 4.56 4.24 1in2A12 TYR 13 HB2 -0.06 0.13 0.14 -0.04 3.06 3.23 1in2A12 TYR 13 HB3 -0.05 -0.07 0.06 -0.04 2.98 2.87 1in2A12 TYR 13 HD2 -0.08 -0.03 -0.06 -0.04 7.15 6.93 1in2A12 TYR 13 HE2 -0.14 -0.04 -0.05 -0.04 6.85 6.58 1in2A12 GLN 14 H 0.05 0.45 -0.24 -0.55 8.47 8.18 1in2A12 GLN 14 HA 0.04 0.00 0.53 -0.75 4.36 4.18 1in2A12 GLN 14 HB2 0.01 0.08 0.25 -0.04 2.15 2.45 1in2A12 GLN 14 HB3 0.02 -0.06 0.19 -0.04 2.02 2.12 1in2A12 GLN 14 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 1in2A12 GLN 14 HG3 0.04 0.13 0.06 -0.04 2.39 2.57 1in2A12 GLN 14 HE21 -0.01 0.00 -0.23 -0.04 6.97 6.69 1in2A12 GLN 14 HE22 -0.01 0.00 -0.23 -0.04 7.69 7.41 1in2A12 GLY 15 H 0.05 0.51 -0.49 -0.55 8.43 7.94 1in2A12 GLY 15 HA2 0.03 0.02 0.16 -0.51 4.01 3.71 1in2A12 GLY 15 HA3 0.02 -0.02 0.15 -0.51 4.01 3.65