============================================================================= 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 -22.494 2.853 -11.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA15 GLY 1 HA2 0.00 -0.08 0.15 -0.51 4.01 3.57 8tfvA15 GLY 1 HA3 0.00 -0.02 0.13 -0.51 4.01 3.61 8tfvA15 SER 2 H 0.00 -0.01 0.05 -0.55 8.46 7.95 8tfvA15 SER 2 HA 0.00 0.24 0.90 -0.75 4.49 4.88 8tfvA15 SER 2 HB2 0.00 0.04 -0.04 -0.04 3.95 3.91 8tfvA15 SER 2 HB3 0.00 -0.11 0.16 -0.04 3.93 3.94 8tfvA15 LYS 3 H 0.00 0.00 0.13 -0.55 8.42 8.00 8tfvA15 LYS 3 HA 0.00 -0.00 0.38 -0.75 4.32 3.94 8tfvA15 LYS 3 HB2 0.00 0.06 0.05 -0.04 1.87 1.95 8tfvA15 LYS 3 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 8tfvA15 LYS 3 HG2 0.00 -0.08 0.07 -0.04 1.46 1.42 8tfvA15 LYS 3 HG3 0.00 0.05 -0.11 -0.04 1.46 1.36 8tfvA15 LYS 3 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 8tfvA15 LYS 3 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 8tfvA15 LYS 3 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 8tfvA15 LYS 3 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 8tfvA15 LYS 4 H 0.00 0.08 0.21 -0.55 8.42 8.16 8tfvA15 LYS 4 HA 0.00 0.23 0.82 -0.75 4.32 4.62 8tfvA15 LYS 4 HB2 0.00 -0.08 0.04 -0.04 1.87 1.80 8tfvA15 LYS 4 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 8tfvA15 LYS 4 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 8tfvA15 LYS 4 HG3 0.00 0.27 -0.30 -0.04 1.46 1.39 8tfvA15 LYS 4 HD2 0.00 0.03 -0.04 -0.04 1.69 1.65 8tfvA15 LYS 4 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 8tfvA15 LYS 4 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 8tfvA15 LYS 4 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 8tfvA15 PRO 5 HA 0.00 0.05 0.39 -0.51 4.44 4.38 8tfvA15 PRO 5 HB2 0.00 0.02 0.17 -0.04 2.28 2.44 8tfvA15 PRO 5 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 8tfvA15 PRO 5 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 8tfvA15 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 8tfvA15 PRO 5 HD2 0.00 0.11 0.17 -0.04 3.68 3.92 8tfvA15 PRO 5 HD3 0.00 0.16 0.14 -0.04 3.65 3.91 8tfvA15 VAL 6 H 0.01 0.53 0.30 -0.55 8.24 8.53 8tfvA15 VAL 6 HA 0.01 0.21 0.87 -0.75 4.13 4.47 8tfvA15 VAL 6 HB 0.01 -0.02 0.16 -0.04 2.12 2.22 8tfvA15 VAL 6 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 8tfvA15 VAL 6 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 8tfvA15 PRO 7 HA 0.02 0.04 0.50 -0.51 4.44 4.48 8tfvA15 PRO 7 HB2 0.02 0.01 -0.11 -0.04 2.28 2.17 8tfvA15 PRO 7 HB3 0.01 0.01 0.01 -0.04 2.02 2.02 8tfvA15 PRO 7 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 8tfvA15 PRO 7 HG3 0.01 0.05 -0.00 -0.04 2.03 2.05 8tfvA15 PRO 7 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 8tfvA15 PRO 7 HD3 0.01 0.27 -0.10 -0.04 3.65 3.79 8tfvA15 ILE 8 H 0.03 0.05 0.16 -0.55 8.25 7.95 8tfvA15 ILE 8 HA 0.02 0.08 0.36 -0.75 4.18 3.89 8tfvA15 ILE 8 HB 0.06 -0.12 0.12 -0.04 1.89 1.92 8tfvA15 ILE 8 HG12 0.02 0.04 0.11 -0.04 1.49 1.63 8tfvA15 ILE 8 HG13 0.03 -0.00 0.07 -0.04 1.21 1.27 8tfvA15 ILE 8 HG23 0.08 -0.00 -0.22 -0.04 0.93 0.74 8tfvA15 ILE 8 HD13 0.01 0.01 0.07 -0.04 0.88 0.93 8tfvA15 ILE 9 H 0.01 0.15 0.23 -0.55 8.25 8.09 8tfvA15 ILE 9 HA 0.06 0.24 1.13 -0.75 4.18 4.85 8tfvA15 ILE 9 HB 0.00 -0.05 0.20 -0.04 1.89 2.00 8tfvA15 ILE 9 HG12 0.02 0.11 -0.09 -0.04 1.49 1.49 8tfvA15 ILE 9 HG13 0.01 -0.02 -0.01 -0.04 1.21 1.15 8tfvA15 ILE 9 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 8tfvA15 ILE 9 HD13 0.02 0.04 -0.06 -0.04 0.88 0.84 8tfvA15 TYR 10 H 0.12 0.86 0.31 -0.55 8.29 9.04 8tfvA15 TYR 10 HA 0.00 0.11 0.82 -0.75 4.56 4.74 8tfvA15 TYR 10 HB2 0.00 -0.13 -0.29 -0.04 3.06 2.60 8tfvA15 TYR 10 HB3 0.00 -0.01 -0.13 -0.04 2.98 2.79 8tfvA15 TYR 10 HD2 0.00 -0.13 -0.29 -0.04 7.15 6.69 8tfvA15 TYR 10 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.68 8tfvA15 CYS 11 H -0.15 0.22 0.06 -0.55 8.50 8.08 8tfvA15 CYS 11 HA 0.07 0.10 1.00 -0.75 4.58 4.99 8tfvA15 CYS 11 HB2 -0.04 0.00 0.12 -0.04 2.97 3.01 8tfvA15 CYS 11 HB3 0.00 0.01 -0.10 -0.04 2.97 2.84 8tfvA15 ASN 12 H 0.08 0.67 0.16 -0.55 8.53 8.89 8tfvA15 ASN 12 HA 0.08 0.12 0.57 -0.75 4.76 4.78 8tfvA15 ASN 12 HB2 0.10 0.09 0.10 -0.04 2.88 3.12 8tfvA15 ASN 12 HB3 0.05 0.02 0.21 -0.04 2.79 3.03 8tfvA15 ASN 12 HD21 0.04 -0.00 0.00 -0.04 7.03 7.03 8tfvA15 ASN 12 HD22 0.04 0.07 0.00 -0.04 7.74 7.81 8tfvA15 ARG 13 H 0.01 0.46 -0.70 -0.55 8.46 7.67 8tfvA15 ARG 13 HA 0.01 0.04 0.23 -0.75 4.34 3.85 8tfvA15 ARG 13 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 8tfvA15 ARG 13 HB3 -0.00 0.07 -0.08 -0.04 1.80 1.74 8tfvA15 ARG 13 HG2 -0.02 0.03 0.00 -0.04 1.67 1.65 8tfvA15 ARG 13 HG3 -0.01 0.02 -0.00 -0.04 1.67 1.64 8tfvA15 ARG 13 HD2 -0.01 -0.10 -0.13 -0.04 3.22 2.94 8tfvA15 ARG 13 HD3 -0.03 0.20 -0.02 -0.04 3.22 3.33 8tfvA15 ARG 14 H 0.01 0.05 -0.43 -0.55 8.46 7.54 8tfvA15 ARG 14 HA 0.01 0.05 0.37 -0.75 4.34 4.01 8tfvA15 ARG 14 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 8tfvA15 ARG 14 HB3 0.02 -0.02 0.03 -0.04 1.80 1.80 8tfvA15 ARG 14 HG2 0.01 0.04 -0.20 -0.04 1.67 1.49 8tfvA15 ARG 14 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 8tfvA15 ARG 14 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 8tfvA15 ARG 14 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 8tfvA15 THR 15 H 0.02 0.42 -0.11 -0.55 8.28 8.07 8tfvA15 THR 15 HA 0.01 0.18 0.79 -0.75 4.39 4.61 8tfvA15 THR 15 HB 0.01 0.00 0.15 -0.04 4.32 4.44 8tfvA15 THR 15 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 8tfvA15 GLY 16 H 0.01 0.46 -0.72 -0.55 8.43 7.64 8tfvA15 GLY 16 HA2 0.01 -0.10 0.14 -0.51 4.01 3.56 8tfvA15 GLY 16 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 8tfvA15 LYS 17 H 0.02 0.18 -0.52 -0.55 8.42 7.56 8tfvA15 LYS 17 HA 0.02 0.13 0.86 -0.75 4.32 4.57 8tfvA15 LYS 17 HB2 0.02 0.28 -0.03 -0.04 1.87 2.09 8tfvA15 LYS 17 HB3 0.02 -0.11 0.04 -0.04 1.79 1.70 8tfvA15 LYS 17 HG2 0.02 0.06 -0.02 -0.04 1.46 1.47 8tfvA15 LYS 17 HG3 0.01 0.03 0.12 -0.04 1.46 1.59 8tfvA15 LYS 17 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 8tfvA15 LYS 17 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 8tfvA15 LYS 17 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 8tfvA15 LYS 17 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 8tfvA15 CYS 18 H 0.02 0.24 0.14 -0.55 8.50 8.35 8tfvA15 CYS 18 HA 0.07 0.14 1.15 -0.75 4.58 5.19 8tfvA15 CYS 18 HB2 0.03 -0.12 -0.07 -0.04 2.97 2.76 8tfvA15 CYS 18 HB3 0.02 0.04 -0.00 -0.04 2.97 2.99 8tfvA15 GLN 19 H 0.09 0.67 0.32 -0.55 8.47 9.01 8tfvA15 GLN 19 HA 0.03 0.10 0.57 -0.75 4.36 4.31 8tfvA15 GLN 19 HB2 0.04 0.06 -0.00 -0.04 2.15 2.20 8tfvA15 GLN 19 HB3 0.01 -0.02 0.18 -0.04 2.02 2.15 8tfvA15 GLN 19 HG2 0.03 -0.07 -0.76 -0.04 2.40 1.55 8tfvA15 GLN 19 HG3 0.01 -0.01 -0.12 -0.04 2.39 2.23 8tfvA15 GLN 19 HE21 0.02 0.53 0.24 -0.04 6.97 7.72 8tfvA15 GLN 19 HE22 0.01 -0.07 0.07 -0.04 7.69 7.66 8tfvA15 ARG 20 H 0.03 0.26 0.22 -0.55 8.46 8.41 8tfvA15 ARG 20 HA 0.09 0.03 1.20 -0.75 4.34 4.90 8tfvA15 ARG 20 HB2 0.02 -0.06 0.06 -0.04 1.90 1.88 8tfvA15 ARG 20 HB3 0.03 0.13 -0.10 -0.04 1.80 1.83 8tfvA15 ARG 20 HG2 0.03 0.02 -0.11 -0.04 1.67 1.57 8tfvA15 ARG 20 HG3 0.03 -0.15 -0.36 -0.04 1.67 1.15 8tfvA15 ARG 20 HD2 0.02 -0.05 -0.06 -0.04 3.22 3.08 8tfvA15 ARG 20 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 8tfvA15 MET 21 H 0.10 0.67 -0.02 -0.55 8.47 8.67 8tfvA15 MET 21 HA 0.06 -0.02 0.13 -0.75 4.52 3.93 8tfvA15 MET 21 HB2 -0.02 0.20 0.45 -0.04 2.15 2.74 8tfvA15 MET 21 HB3 -0.00 -0.02 0.10 -0.04 2.03 2.07 8tfvA15 MET 21 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.51 8tfvA15 MET 21 HG3 0.02 -0.05 -0.55 -0.04 2.56 1.94 8tfvA15 MET 21 HE3 -0.00 0.02 0.01 -0.04 2.10 2.09