============================================================================= 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 2.438 3.594 5.247 -99.200 -91.000 TYR 11 0.840 0.100 -0.949 -3.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8tA13 ARG 1 HA 0.00 0.04 0.19 -0.75 4.34 3.82 1r8tA13 ARG 1 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 1r8tA13 ARG 1 HB3 0.02 -0.04 0.11 -0.04 1.80 1.85 1r8tA13 ARG 1 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1r8tA13 ARG 1 HG3 0.01 0.04 0.06 -0.04 1.67 1.73 1r8tA13 ARG 1 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1r8tA13 ARG 1 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1r8tA13 CYS 2 H -0.04 0.11 -0.03 -0.55 8.50 7.99 1r8tA13 CYS 2 HA -0.44 0.07 0.59 -0.75 4.58 4.04 1r8tA13 CYS 2 HB2 -0.48 -0.15 0.05 -0.04 2.97 2.36 1r8tA13 CYS 2 HB3 -0.16 0.20 -0.08 -0.04 2.97 2.89 1r8tA13 CYS 3 H -0.17 0.24 0.02 -0.55 8.50 8.04 1r8tA13 CYS 3 HA -0.11 0.15 0.75 -0.75 4.58 4.61 1r8tA13 CYS 3 HB2 -0.06 -0.00 -0.01 -0.04 2.97 2.85 1r8tA13 CYS 3 HB3 0.02 0.04 0.07 -0.04 2.97 3.06 1r8tA13 HIS 4 H -0.61 0.03 -0.49 -0.55 8.41 6.80 1r8tA13 HIS 4 HA 0.01 0.27 0.77 -0.75 4.63 4.92 1r8tA13 HIS 4 HB2 0.02 -0.20 0.02 -0.04 3.26 3.07 1r8tA13 HIS 4 HB3 0.01 0.10 0.11 -0.04 3.20 3.38 1r8tA13 HIS 4 HD2 0.02 0.03 -0.01 -0.04 6.97 6.97 1r8tA13 HIS 4 HE1 0.00 0.07 0.00 -0.04 7.75 7.78 1r8tA13 PRO 5 HA 0.08 0.11 0.42 -0.51 4.44 4.54 1r8tA13 PRO 5 HB2 0.05 0.07 0.03 -0.04 2.28 2.38 1r8tA13 PRO 5 HB3 0.05 0.06 0.11 -0.04 2.02 2.19 1r8tA13 PRO 5 HG2 0.06 0.05 0.02 -0.04 2.03 2.12 1r8tA13 PRO 5 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 1r8tA13 PRO 5 HD2 0.14 0.08 0.22 -0.04 3.68 4.08 1r8tA13 PRO 5 HD3 0.08 0.20 0.20 -0.04 3.65 4.09 1r8tA13 GLN 6 H 0.13 0.03 -0.47 -0.55 8.47 7.62 1r8tA13 GLN 6 HA 0.05 0.12 0.40 -0.75 4.36 4.18 1r8tA13 GLN 6 HB2 0.16 -0.08 0.01 -0.04 2.15 2.19 1r8tA13 GLN 6 HB3 0.07 0.08 -0.06 -0.04 2.02 2.07 1r8tA13 GLN 6 HG2 0.05 0.04 0.02 -0.04 2.40 2.47 1r8tA13 GLN 6 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 1r8tA13 GLN 6 HE21 0.04 0.02 -0.01 -0.04 6.97 6.99 1r8tA13 GLN 6 HE22 0.04 0.01 -0.00 -0.04 7.69 7.69 1r8tA13 CYS 7 H 0.03 0.17 -0.37 -0.55 8.50 7.78 1r8tA13 CYS 7 HA -0.01 0.18 0.67 -0.75 4.58 4.67 1r8tA13 CYS 7 HB2 -0.05 -0.02 0.02 -0.04 2.97 2.88 1r8tA13 CYS 7 HB3 0.00 0.12 -0.37 -0.04 2.97 2.68 1r8tA13 GLY 8 H 0.06 0.01 -0.26 -0.55 8.43 7.70 1r8tA13 GLY 8 HA2 0.08 0.03 0.26 -0.51 4.01 3.87 1r8tA13 GLY 8 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 1r8tA13 ALA 9 H -0.06 0.13 0.16 -0.55 8.40 8.08 1r8tA13 ALA 9 HA -0.41 0.03 0.35 -0.75 4.34 3.55 1r8tA13 ALA 9 HB3 -0.13 0.01 0.11 -0.04 1.41 1.36 1r8tA13 ALA 10 H -0.16 0.21 -0.58 -0.55 8.40 7.32 1r8tA13 ALA 10 HA -0.21 0.11 0.67 -0.75 4.34 4.16 1r8tA13 ALA 10 HB3 -0.08 0.00 0.14 -0.04 1.41 1.44 1r8tA13 TYR 11 H -0.74 0.18 -0.66 -0.55 8.29 6.51 1r8tA13 TYR 11 HA -0.08 0.12 0.57 -0.75 4.56 4.42 1r8tA13 TYR 11 HB2 -0.07 -0.23 0.23 -0.04 3.06 2.95 1r8tA13 TYR 11 HB3 -0.06 0.03 0.07 -0.04 2.98 2.97 1r8tA13 TYR 11 HD2 -0.02 -0.06 -0.33 -0.04 7.15 6.70 1r8tA13 TYR 11 HE2 -0.01 -0.05 -0.13 -0.04 6.85 6.62 1r8tA13 SER 12 H 0.11 0.22 -0.09 -0.55 8.46 8.15 1r8tA13 SER 12 HA 0.11 0.25 0.81 -0.75 4.49 4.91 1r8tA13 SER 12 HB2 0.01 -0.16 0.24 -0.04 3.95 4.01 1r8tA13 SER 12 HB3 0.03 0.05 0.14 -0.04 3.93 4.10 1r8tA13 CYS 13 H 0.13 0.14 -0.21 -0.55 8.50 8.01 1r8tA13 CYS 13 HA -0.05 0.12 0.49 -0.75 4.58 4.39 1r8tA13 CYS 13 HB2 -0.44 0.01 0.04 -0.04 2.97 2.53 1r8tA13 CYS 13 HB3 -0.21 0.09 -0.05 -0.04 2.97 2.76 1r8tA13 ARG 14 H -0.06 0.12 0.07 -0.55 8.46 8.04 1r8tA13 ARG 14 HA -0.00 0.11 0.55 -0.75 4.34 4.25 1r8tA13 ARG 14 HB2 -0.03 -0.03 0.20 -0.04 1.90 2.00 1r8tA13 ARG 14 HB3 -0.01 0.04 0.08 -0.04 1.80 1.87 1r8tA13 ARG 14 HG2 -0.00 0.04 0.01 -0.04 1.67 1.67 1r8tA13 ARG 14 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 1r8tA13 ARG 14 HD2 -0.01 0.01 0.01 -0.04 3.22 3.20 1r8tA13 ARG 14 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1r8tA13 LYS 15 H 0.02 0.30 0.08 -0.55 8.42 8.27 1r8tA13 LYS 15 HA 0.02 0.13 0.37 -0.75 4.32 4.09 1r8tA13 LYS 15 HB2 0.07 0.01 -0.01 -0.04 1.87 1.90 1r8tA13 LYS 15 HB3 0.05 0.08 -0.18 -0.04 1.79 1.69 1r8tA13 LYS 15 HG2 0.13 -0.11 -0.45 -0.04 1.46 0.99 1r8tA13 LYS 15 HG3 0.09 0.12 -0.16 -0.04 1.46 1.46 1r8tA13 LYS 15 HD2 0.23 -0.02 -0.08 -0.04 1.69 1.78 1r8tA13 LYS 15 HD3 0.30 0.06 -0.11 -0.04 1.68 1.90 1r8tA13 LYS 15 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 1r8tA13 LYS 15 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98