============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 4 0.900 2.380 3.731 4.666 -99.200 -91.000 TYR 11 0.840 0.923 -1.637 -3.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8tA1 ARG 1 HA 0.00 -0.00 0.17 -0.75 4.34 3.76 1r8tA1 ARG 1 HB2 0.05 -0.06 -0.03 -0.04 1.90 1.82 1r8tA1 ARG 1 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.73 1r8tA1 ARG 1 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 1r8tA1 ARG 1 HG3 0.01 0.01 0.04 -0.04 1.67 1.69 1r8tA1 ARG 1 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1r8tA1 ARG 1 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 1r8tA1 CYS 2 H -0.05 0.13 -0.11 -0.55 8.50 7.92 1r8tA1 CYS 2 HA -0.62 0.17 0.71 -0.75 4.58 4.09 1r8tA1 CYS 2 HB2 -0.09 0.14 -0.22 -0.04 2.97 2.75 1r8tA1 CYS 2 HB3 -0.10 -0.00 0.19 -0.04 2.97 3.02 1r8tA1 CYS 3 H -0.12 0.29 -0.08 -0.55 8.50 8.04 1r8tA1 CYS 3 HA -0.06 0.12 0.75 -0.75 4.58 4.64 1r8tA1 CYS 3 HB2 -0.04 0.01 -0.00 -0.04 2.97 2.90 1r8tA1 CYS 3 HB3 0.05 0.06 0.07 -0.04 2.97 3.11 1r8tA1 HIS 4 H -0.59 0.04 -0.52 -0.55 8.41 6.80 1r8tA1 HIS 4 HA 0.03 0.27 0.78 -0.75 4.63 4.96 1r8tA1 HIS 4 HB2 0.03 -0.21 0.02 -0.04 3.26 3.06 1r8tA1 HIS 4 HB3 0.02 0.10 0.11 -0.04 3.20 3.38 1r8tA1 HIS 4 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 1r8tA1 HIS 4 HE1 0.01 0.12 -0.08 -0.04 7.75 7.75 1r8tA1 PRO 5 HA 0.08 0.10 0.43 -0.51 4.44 4.54 1r8tA1 PRO 5 HB2 0.04 0.06 0.04 -0.04 2.28 2.38 1r8tA1 PRO 5 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 1r8tA1 PRO 5 HG2 0.06 0.05 0.01 -0.04 2.03 2.11 1r8tA1 PRO 5 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 1r8tA1 PRO 5 HD2 0.15 0.08 0.22 -0.04 3.68 4.09 1r8tA1 PRO 5 HD3 0.10 0.20 0.20 -0.04 3.65 4.11 1r8tA1 GLN 6 H 0.13 0.03 -0.47 -0.55 8.47 7.62 1r8tA1 GLN 6 HA 0.04 0.14 0.44 -0.75 4.36 4.22 1r8tA1 GLN 6 HB2 0.13 -0.01 -0.05 -0.04 2.15 2.19 1r8tA1 GLN 6 HB3 0.06 0.06 0.04 -0.04 2.02 2.13 1r8tA1 GLN 6 HG2 0.09 -0.10 -0.01 -0.04 2.40 2.33 1r8tA1 GLN 6 HG3 0.11 0.03 -0.00 -0.04 2.39 2.49 1r8tA1 GLN 6 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1r8tA1 GLN 6 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1r8tA1 CYS 7 H 0.02 0.16 -0.36 -0.55 8.50 7.76 1r8tA1 CYS 7 HA -0.03 0.19 0.70 -0.75 4.58 4.69 1r8tA1 CYS 7 HB2 -0.07 -0.03 0.02 -0.04 2.97 2.85 1r8tA1 CYS 7 HB3 -0.03 0.15 -0.42 -0.04 2.97 2.63 1r8tA1 GLY 8 H 0.02 0.06 -0.18 -0.55 8.43 7.78 1r8tA1 GLY 8 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 1r8tA1 GLY 8 HA3 -0.07 0.03 0.31 -0.51 4.01 3.77 1r8tA1 ALA 9 H -0.19 0.13 0.16 -0.55 8.40 7.97 1r8tA1 ALA 9 HA -0.68 0.02 0.36 -0.75 4.34 3.30 1r8tA1 ALA 9 HB3 -0.17 0.01 0.11 -0.04 1.41 1.32 1r8tA1 ALA 10 H -0.24 0.26 -0.54 -0.55 8.40 7.33 1r8tA1 ALA 10 HA -0.15 0.11 0.69 -0.75 4.34 4.23 1r8tA1 ALA 10 HB3 -0.08 0.00 0.13 -0.04 1.41 1.43 1r8tA1 TYR 11 H -0.68 0.22 -0.61 -0.55 8.29 6.66 1r8tA1 TYR 11 HA -0.09 0.14 0.66 -0.75 4.56 4.52 1r8tA1 TYR 11 HB2 -0.07 -0.29 0.22 -0.04 3.06 2.88 1r8tA1 TYR 11 HB3 -0.07 -0.00 0.10 -0.04 2.98 2.96 1r8tA1 TYR 11 HD2 -0.02 -0.06 -0.18 -0.04 7.15 6.84 1r8tA1 TYR 11 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 1r8tA1 SER 12 H 0.06 0.31 -0.18 -0.55 8.46 8.10 1r8tA1 SER 12 HA 0.07 0.19 0.64 -0.75 4.49 4.64 1r8tA1 SER 12 HB2 -0.00 -0.13 0.01 -0.04 3.95 3.78 1r8tA1 SER 12 HB3 0.01 0.05 0.13 -0.04 3.93 4.09 1r8tA1 CYS 13 H -0.13 0.22 -0.11 -0.55 8.50 7.93 1r8tA1 CYS 13 HA -0.08 0.05 0.38 -0.75 4.58 4.18 1r8tA1 CYS 13 HB2 -0.25 -0.00 0.03 -0.04 2.97 2.71 1r8tA1 CYS 13 HB3 -0.15 0.05 0.06 -0.04 2.97 2.89 1r8tA1 ARG 14 H -0.05 -0.03 -0.27 -0.55 8.46 7.56 1r8tA1 ARG 14 HA -0.02 0.17 0.49 -0.75 4.34 4.24 1r8tA1 ARG 14 HB2 -0.02 0.01 -0.03 -0.04 1.90 1.82 1r8tA1 ARG 14 HB3 -0.04 0.13 -0.13 -0.04 1.80 1.72 1r8tA1 ARG 14 HG2 -0.07 -0.13 -0.07 -0.04 1.67 1.37 1r8tA1 ARG 14 HG3 -0.02 0.05 -0.08 -0.04 1.67 1.57 1r8tA1 ARG 14 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 1r8tA1 ARG 14 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.10 1r8tA1 LYS 15 H -0.01 0.13 -0.01 -0.55 8.42 7.98 1r8tA1 LYS 15 HA 0.02 0.27 0.57 -0.75 4.32 4.42 1r8tA1 LYS 15 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 1r8tA1 LYS 15 HB3 0.02 0.04 0.05 -0.04 1.79 1.85 1r8tA1 LYS 15 HG2 0.01 0.06 -0.03 -0.04 1.46 1.45 1r8tA1 LYS 15 HG3 -0.00 -0.02 -0.68 -0.04 1.46 0.71 1r8tA1 LYS 15 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1r8tA1 LYS 15 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1r8tA1 LYS 15 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.85 1r8tA1 LYS 15 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88