============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 8 1.040 3.363 2.786 -2.227 -99.200 -91.000 TRP6 8 1.020 5.249 1.804 -1.114 -99.200 -91.000 TYR 13 0.840 6.300 -4.322 1.161 -99.200 -91.000 PHE 14 1.000 0.349 -4.097 3.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imwA1 CYS 1 HA 0.03 -0.07 0.16 -0.75 4.58 3.93 1imwA1 CYS 1 HB2 0.05 0.05 -0.02 -0.04 2.97 3.01 1imwA1 CYS 1 HB3 0.02 -0.00 -0.11 -0.04 2.97 2.83 1imwA1 ARG 2 H 0.01 0.10 0.02 -0.55 8.46 8.04 1imwA1 ARG 2 HA 0.01 0.15 0.63 -0.75 4.34 4.38 1imwA1 ARG 2 HB2 0.01 -0.12 0.19 -0.04 1.90 1.94 1imwA1 ARG 2 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 1imwA1 ARG 2 HG2 0.01 0.08 0.01 -0.04 1.67 1.73 1imwA1 ARG 2 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 1imwA1 ARG 2 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1imwA1 ARG 2 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1imwA1 ALA 3 H 0.02 0.33 0.13 -0.55 8.40 8.33 1imwA1 ALA 3 HA 0.02 0.02 0.33 -0.75 4.34 3.96 1imwA1 ALA 3 HB3 0.02 0.04 0.14 -0.04 1.41 1.58 1imwA1 GLY 4 H 0.05 0.31 0.07 -0.55 8.43 8.32 1imwA1 GLY 4 HA2 0.07 0.08 0.39 -0.51 4.01 4.04 1imwA1 GLY 4 HA3 0.06 0.12 0.39 -0.51 4.01 4.06 1imwA1 PRO 5 HA 0.18 0.14 0.43 -0.51 4.44 4.67 1imwA1 PRO 5 HB2 0.10 0.06 0.02 -0.04 2.28 2.42 1imwA1 PRO 5 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 1imwA1 PRO 5 HG2 0.05 -0.01 0.10 -0.04 2.03 2.12 1imwA1 PRO 5 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 1imwA1 PRO 5 HD2 0.05 0.06 -0.08 -0.04 3.68 3.67 1imwA1 PRO 5 HD3 0.05 0.19 0.09 -0.04 3.65 3.94 1imwA1 LEU 6 H 0.04 0.27 -0.00 -0.55 8.37 8.13 1imwA1 LEU 6 HA -0.34 0.17 0.80 -0.75 4.35 4.23 1imwA1 LEU 6 HB2 -0.06 0.04 0.10 -0.04 1.64 1.67 1imwA1 LEU 6 HB3 -0.19 -0.02 0.15 -0.04 1.64 1.54 1imwA1 LEU 6 HG 0.00 -0.05 -0.09 -0.04 1.64 1.46 1imwA1 LEU 6 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1imwA1 LEU 6 HD23 -0.06 0.05 -0.04 -0.04 0.89 0.80 1imwA1 GLN 7 H 0.06 0.12 -0.23 -0.55 8.47 7.87 1imwA1 GLN 7 HA -0.04 0.10 0.20 -0.75 4.36 3.87 1imwA1 GLN 7 HB2 0.05 -0.13 0.09 -0.04 2.15 2.12 1imwA1 GLN 7 HB3 0.13 0.06 0.08 -0.04 2.02 2.25 1imwA1 GLN 7 HG2 0.05 0.03 -0.19 -0.04 2.40 2.25 1imwA1 GLN 7 HG3 0.02 0.02 -0.04 -0.04 2.39 2.35 1imwA1 GLN 7 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.94 1imwA1 GLN 7 HE22 0.05 0.04 -0.07 -0.04 7.69 7.67 1imwA1 TRP 8 H 0.33 0.19 -0.12 -0.55 7.97 7.82 1imwA1 TRP 8 HA -0.02 0.09 0.37 -0.75 4.62 4.30 1imwA1 TRP 8 HB2 -0.01 0.04 0.00 -0.04 3.23 3.23 1imwA1 TRP 8 HB3 -0.01 0.04 0.07 -0.04 3.23 3.30 1imwA1 TRP 8 HD1 -0.01 0.03 -0.09 -0.04 7.22 7.11 1imwA1 TRP 8 HE1 -0.01 0.44 0.17 -0.04 10.20 10.76 1imwA1 TRP 8 HE3 0.04 -0.00 -0.22 -0.04 7.59 7.36 1imwA1 TRP 8 HZ2 -0.01 0.03 0.04 -0.04 7.44 7.45 1imwA1 TRP 8 HZ3 0.18 0.01 -0.04 -0.04 7.13 7.24 1imwA1 TRP 8 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 1imwA1 LEU 9 H -1.50 0.09 -0.50 -0.55 8.37 5.92 1imwA1 LEU 9 HA -0.85 0.05 0.34 -0.75 4.35 3.13 1imwA1 LEU 9 HB2 -2.16 -0.03 0.12 -0.04 1.64 -0.47 1imwA1 LEU 9 HB3 -0.93 0.07 0.11 -0.04 1.64 0.85 1imwA1 LEU 9 HG -1.49 -0.00 0.04 -0.04 1.64 0.14 1imwA1 LEU 9 HD13 -0.50 0.01 0.03 -0.04 0.93 0.43 1imwA1 LEU 9 HD23 -0.98 -0.01 -0.01 -0.04 0.89 -0.16 1imwA1 CYS 10 H -0.49 0.64 -0.01 -0.55 8.50 8.09 1imwA1 CYS 10 HA -0.57 -0.03 0.35 -0.75 4.58 3.58 1imwA1 CYS 10 HB2 -0.10 0.09 0.07 -0.04 2.97 2.98 1imwA1 CYS 10 HB3 0.03 0.04 -0.04 -0.04 2.97 2.95 1imwA1 GLU 11 H -0.13 0.49 -0.19 -0.55 8.60 8.23 1imwA1 GLU 11 HA -0.02 0.11 0.36 -0.75 4.29 3.98 1imwA1 GLU 11 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 1imwA1 GLU 11 HB3 0.00 0.01 -0.04 -0.04 1.99 1.93 1imwA1 GLU 11 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.36 1imwA1 GLU 11 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.19 1imwA1 LYS 12 H -0.07 0.51 -0.09 -0.55 8.42 8.22 1imwA1 LYS 12 HA -0.06 0.04 0.32 -0.75 4.32 3.86 1imwA1 LYS 12 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 1imwA1 LYS 12 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.87 1imwA1 LYS 12 HG2 -0.41 0.00 -0.14 -0.04 1.46 0.87 1imwA1 LYS 12 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 1imwA1 LYS 12 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1imwA1 LYS 12 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1imwA1 LYS 12 HE2 0.36 0.01 -0.05 -0.04 2.99 3.27 1imwA1 LYS 12 HE3 -0.28 -0.00 -0.04 -0.04 2.99 2.63 1imwA1 TYR 13 H -0.06 0.53 0.03 -0.55 8.29 8.24 1imwA1 TYR 13 HA -0.04 0.09 0.61 -0.75 4.56 4.47 1imwA1 TYR 13 HB2 -0.74 0.08 0.15 -0.04 3.06 2.51 1imwA1 TYR 13 HB3 -0.00 -0.03 0.00 -0.04 2.98 2.91 1imwA1 TYR 13 HD2 -0.18 0.05 0.08 -0.04 7.15 7.06 1imwA1 TYR 13 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 1imwA1 PHE 14 H -0.28 0.23 0.05 -0.55 8.34 7.79 1imwA1 PHE 14 HA 0.02 0.07 0.39 -0.75 4.62 4.34 1imwA1 PHE 14 HB2 -0.03 0.07 0.17 -0.04 3.15 3.31 1imwA1 PHE 14 HB3 -0.02 -0.04 0.18 -0.04 3.06 3.13 1imwA1 PHE 14 HD2 -0.04 0.02 -0.11 -0.04 7.28 7.11 1imwA1 PHE 14 HE2 -0.16 -0.02 -0.04 -0.04 7.38 7.12 1imwA1 PHE 14 HZ -0.21 -0.02 -0.04 -0.04 7.32 7.01 1imwA1 GLY 15 H 0.07 0.20 -0.91 -0.55 8.43 7.24 1imwA1 GLY 15 HA2 0.03 0.05 0.12 -0.51 4.01 3.70 1imwA1 GLY 15 HA3 0.05 0.02 0.30 -0.51 4.01 3.87