============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 10 0.840 3.779 21.723 -9.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA10 GLY 1 HA2 0.00 -0.05 0.11 -0.51 4.01 3.57 8tfvA10 GLY 1 HA3 0.00 -0.13 0.21 -0.51 4.01 3.58 8tfvA10 SER 2 H 0.00 0.04 0.08 -0.55 8.46 8.03 8tfvA10 SER 2 HA 0.00 -0.01 0.35 -0.75 4.49 4.07 8tfvA10 SER 2 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 8tfvA10 SER 2 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 8tfvA10 LYS 3 H 0.00 0.02 -0.41 -0.55 8.42 7.47 8tfvA10 LYS 3 HA 0.00 0.13 0.84 -0.75 4.32 4.54 8tfvA10 LYS 3 HB2 0.00 -0.07 -0.06 -0.04 1.87 1.71 8tfvA10 LYS 3 HB3 0.00 0.03 -0.04 -0.04 1.79 1.73 8tfvA10 LYS 3 HG2 0.00 0.09 0.14 -0.04 1.46 1.65 8tfvA10 LYS 3 HG3 0.00 -0.01 0.13 -0.04 1.46 1.54 8tfvA10 LYS 3 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 8tfvA10 LYS 3 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 8tfvA10 LYS 3 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 8tfvA10 LYS 3 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 8tfvA10 LYS 4 H 0.00 0.02 0.14 -0.55 8.42 8.03 8tfvA10 LYS 4 HA 0.00 0.23 0.54 -0.75 4.32 4.34 8tfvA10 LYS 4 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 8tfvA10 LYS 4 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 8tfvA10 LYS 4 HG2 0.00 0.04 -0.29 -0.04 1.46 1.17 8tfvA10 LYS 4 HG3 0.00 0.02 -0.00 -0.04 1.46 1.44 8tfvA10 LYS 4 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 8tfvA10 LYS 4 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.54 8tfvA10 LYS 4 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 8tfvA10 LYS 4 HE3 0.00 0.05 -0.09 -0.04 2.99 2.91 8tfvA10 PRO 5 HA 0.00 0.08 0.42 -0.51 4.44 4.44 8tfvA10 PRO 5 HB2 0.00 -0.02 0.16 -0.04 2.28 2.38 8tfvA10 PRO 5 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 8tfvA10 PRO 5 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 8tfvA10 PRO 5 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 8tfvA10 PRO 5 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 8tfvA10 PRO 5 HD3 0.00 0.30 0.20 -0.04 3.65 4.12 8tfvA10 VAL 6 H 0.00 0.55 0.19 -0.55 8.24 8.43 8tfvA10 VAL 6 HA 0.01 0.17 0.84 -0.75 4.13 4.39 8tfvA10 VAL 6 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 8tfvA10 VAL 6 HG13 0.01 0.04 -0.04 -0.04 0.97 0.94 8tfvA10 VAL 6 HG23 0.00 0.01 -0.16 -0.04 0.95 0.76 8tfvA10 PRO 7 HA 0.01 0.08 0.49 -0.51 4.44 4.51 8tfvA10 PRO 7 HB2 0.01 0.00 0.04 -0.04 2.28 2.30 8tfvA10 PRO 7 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 8tfvA10 PRO 7 HG2 0.01 0.01 -0.05 -0.04 2.03 1.95 8tfvA10 PRO 7 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 8tfvA10 PRO 7 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 8tfvA10 PRO 7 HD3 0.01 0.32 0.11 -0.04 3.65 4.05 8tfvA10 ILE 8 H 0.02 0.06 0.17 -0.55 8.25 7.95 8tfvA10 ILE 8 HA 0.03 0.16 0.66 -0.75 4.18 4.29 8tfvA10 ILE 8 HB 0.03 -0.11 0.13 -0.04 1.89 1.91 8tfvA10 ILE 8 HG12 0.02 0.06 -0.08 -0.04 1.49 1.45 8tfvA10 ILE 8 HG13 0.03 -0.02 0.02 -0.04 1.21 1.20 8tfvA10 ILE 8 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.80 8tfvA10 ILE 8 HD13 0.04 0.00 0.05 -0.04 0.88 0.93 8tfvA10 ILE 9 H 0.05 0.18 0.21 -0.55 8.25 8.13 8tfvA10 ILE 9 HA 0.06 0.21 1.01 -0.75 4.18 4.71 8tfvA10 ILE 9 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 8tfvA10 ILE 9 HG12 0.02 0.01 -0.11 -0.04 1.49 1.37 8tfvA10 ILE 9 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.15 8tfvA10 ILE 9 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.68 8tfvA10 ILE 9 HD13 0.02 0.06 -0.08 -0.04 0.88 0.84 8tfvA10 TYR 10 H 0.12 0.85 0.23 -0.55 8.29 8.93 8tfvA10 TYR 10 HA 0.00 0.11 0.86 -0.75 4.56 4.77 8tfvA10 TYR 10 HB2 0.00 -0.07 -0.29 -0.04 3.06 2.66 8tfvA10 TYR 10 HB3 0.00 0.02 -0.10 -0.04 2.98 2.86 8tfvA10 TYR 10 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 8tfvA10 TYR 10 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 8tfvA10 CYS 11 H -0.28 0.22 0.08 -0.55 8.50 7.97 8tfvA10 CYS 11 HA -0.07 0.17 1.00 -0.75 4.58 4.93 8tfvA10 CYS 11 HB2 -0.11 -0.00 0.06 -0.04 2.97 2.88 8tfvA10 CYS 11 HB3 -0.07 -0.02 -0.13 -0.04 2.97 2.72 8tfvA10 ASN 12 H -0.06 0.81 0.09 -0.55 8.53 8.83 8tfvA10 ASN 12 HA -0.11 0.16 0.77 -0.75 4.76 4.82 8tfvA10 ASN 12 HB2 -0.01 0.10 0.06 -0.04 2.88 3.00 8tfvA10 ASN 12 HB3 -0.02 -0.03 0.24 -0.04 2.79 2.94 8tfvA10 ASN 12 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.01 8tfvA10 ASN 12 HD22 0.00 0.06 -0.00 -0.04 7.74 7.75 8tfvA10 ARG 13 H -0.09 0.38 -0.47 -0.55 8.46 7.73 8tfvA10 ARG 13 HA -0.03 0.03 0.28 -0.75 4.34 3.87 8tfvA10 ARG 13 HB2 -0.05 0.01 0.04 -0.04 1.90 1.86 8tfvA10 ARG 13 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 8tfvA10 ARG 13 HG2 -0.06 -0.00 -0.04 -0.04 1.67 1.52 8tfvA10 ARG 13 HG3 -0.04 0.05 -0.01 -0.04 1.67 1.63 8tfvA10 ARG 13 HD2 -0.03 0.03 0.01 -0.04 3.22 3.20 8tfvA10 ARG 13 HD3 -0.03 -0.07 -0.08 -0.04 3.22 2.99 8tfvA10 ARG 14 H -0.04 0.04 -0.51 -0.55 8.46 7.40 8tfvA10 ARG 14 HA -0.02 0.05 0.34 -0.75 4.34 3.97 8tfvA10 ARG 14 HB2 -0.02 -0.03 0.01 -0.04 1.90 1.82 8tfvA10 ARG 14 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.77 8tfvA10 ARG 14 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 8tfvA10 ARG 14 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 8tfvA10 ARG 14 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 8tfvA10 ARG 14 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 8tfvA10 THR 15 H -0.02 0.43 -0.22 -0.55 8.28 7.92 8tfvA10 THR 15 HA -0.01 0.20 0.81 -0.75 4.39 4.64 8tfvA10 THR 15 HB -0.00 0.01 0.13 -0.04 4.32 4.41 8tfvA10 THR 15 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 8tfvA10 GLY 16 H -0.02 0.56 -0.47 -0.55 8.43 7.96 8tfvA10 GLY 16 HA2 -0.02 -0.11 0.20 -0.51 4.01 3.57 8tfvA10 GLY 16 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 8tfvA10 LYS 17 H -0.02 0.22 -0.43 -0.55 8.42 7.63 8tfvA10 LYS 17 HA -0.00 0.16 0.90 -0.75 4.32 4.62 8tfvA10 LYS 17 HB2 0.00 0.21 -0.05 -0.04 1.87 1.99 8tfvA10 LYS 17 HB3 0.00 -0.10 0.05 -0.04 1.79 1.71 8tfvA10 LYS 17 HG2 0.02 -0.06 -0.27 -0.04 1.46 1.11 8tfvA10 LYS 17 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 8tfvA10 LYS 17 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 8tfvA10 LYS 17 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 8tfvA10 LYS 17 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 8tfvA10 LYS 17 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 8tfvA10 CYS 18 H 0.00 0.26 0.12 -0.55 8.50 8.34 8tfvA10 CYS 18 HA 0.01 0.23 1.13 -0.75 4.58 5.19 8tfvA10 CYS 18 HB2 -0.02 -0.14 -0.14 -0.04 2.97 2.62 8tfvA10 CYS 18 HB3 -0.00 0.04 -0.03 -0.04 2.97 2.94 8tfvA10 GLN 19 H 0.05 0.69 0.32 -0.55 8.47 8.98 8tfvA10 GLN 19 HA 0.03 0.11 0.64 -0.75 4.36 4.38 8tfvA10 GLN 19 HB2 0.07 0.01 -0.05 -0.04 2.15 2.14 8tfvA10 GLN 19 HB3 0.05 0.07 0.16 -0.04 2.02 2.26 8tfvA10 GLN 19 HG2 0.03 -0.00 0.03 -0.04 2.40 2.41 8tfvA10 GLN 19 HG3 0.02 0.02 0.13 -0.04 2.39 2.52 8tfvA10 GLN 19 HE21 0.02 0.22 0.07 -0.04 6.97 7.24 8tfvA10 GLN 19 HE22 0.02 -0.10 -0.09 -0.04 7.69 7.48 8tfvA10 ARG 20 H 0.04 0.21 0.22 -0.55 8.46 8.38 8tfvA10 ARG 20 HA 0.06 0.17 1.15 -0.75 4.34 4.97 8tfvA10 ARG 20 HB2 0.02 -0.01 0.09 -0.04 1.90 1.95 8tfvA10 ARG 20 HB3 0.02 0.01 0.02 -0.04 1.80 1.82 8tfvA10 ARG 20 HG2 0.02 -0.08 -0.14 -0.04 1.67 1.43 8tfvA10 ARG 20 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 8tfvA10 ARG 20 HD2 0.02 0.04 -0.21 -0.04 3.22 3.04 8tfvA10 ARG 20 HD3 0.03 0.06 -0.15 -0.04 3.22 3.12 8tfvA10 MET 21 H 0.05 0.76 0.20 -0.55 8.47 8.94 8tfvA10 MET 21 HA -0.02 0.02 0.17 -0.75 4.52 3.94 8tfvA10 MET 21 HB2 -0.02 0.24 0.13 -0.04 2.15 2.45 8tfvA10 MET 21 HB3 -0.05 0.00 0.08 -0.04 2.03 2.03 8tfvA10 MET 21 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.57 8tfvA10 MET 21 HG3 0.00 -0.07 -0.24 -0.04 2.56 2.21 8tfvA10 MET 21 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04