============================================================================= 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 13 0.840 3.455 -0.890 3.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fygA11 CYS 1 HA 0.02 -0.05 -0.01 -0.75 4.58 3.79 1fygA11 CYS 1 HB2 0.01 -0.02 0.04 -0.04 2.97 2.97 1fygA11 CYS 1 HB3 0.01 -0.04 0.07 -0.04 2.97 2.97 1fygA11 LYS 2 H 0.03 -0.10 -0.12 -0.55 8.42 7.68 1fygA11 LYS 2 HA 0.02 0.23 0.74 -0.75 4.32 4.55 1fygA11 LYS 2 HB2 0.04 0.17 0.11 -0.04 1.87 2.15 1fygA11 LYS 2 HB3 0.03 -0.18 0.01 -0.04 1.79 1.61 1fygA11 LYS 2 HG2 0.02 -0.00 0.13 -0.04 1.46 1.57 1fygA11 LYS 2 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 1fygA11 LYS 2 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1fygA11 LYS 2 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 1fygA11 LYS 2 HE2 0.03 -0.15 -0.17 -0.04 2.99 2.66 1fygA11 LYS 2 HE3 0.01 0.11 -0.33 -0.04 2.99 2.73 1fygA11 ALA 3 H 0.01 0.24 0.11 -0.55 8.40 8.22 1fygA11 ALA 3 HA 0.01 0.09 0.88 -0.75 4.34 4.57 1fygA11 ALA 3 HB3 0.01 0.05 0.02 -0.04 1.41 1.44 1fygA11 ALA 4 H 0.01 0.10 0.14 -0.55 8.40 8.10 1fygA11 ALA 4 HA -0.01 -0.15 0.44 -0.75 4.34 3.86 1fygA11 ALA 4 HB3 -0.01 0.10 0.14 -0.04 1.41 1.60 1fygA11 GLY 5 H -0.02 0.16 0.26 -0.55 8.43 8.28 1fygA11 GLY 5 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 1fygA11 GLY 5 HA3 -0.01 0.16 0.78 -0.51 4.01 4.43 1fygA11 LYS 6 H -0.01 0.15 0.14 -0.55 8.42 8.15 1fygA11 LYS 6 HA -0.01 0.23 0.90 -0.75 4.32 4.69 1fygA11 LYS 6 HB2 0.00 0.07 0.10 -0.04 1.87 2.00 1fygA11 LYS 6 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 1fygA11 LYS 6 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 1fygA11 LYS 6 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 1fygA11 LYS 6 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1fygA11 LYS 6 HD3 -0.00 -0.02 -0.48 -0.04 1.68 1.13 1fygA11 LYS 6 HE2 0.00 0.13 -0.13 -0.04 2.99 2.95 1fygA11 LYS 6 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 1fygA11 PRO 7 HA -0.01 0.35 0.28 -0.51 4.44 4.54 1fygA11 PRO 7 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.24 1fygA11 PRO 7 HB3 -0.01 0.07 0.16 -0.04 2.02 2.20 1fygA11 PRO 7 HG2 0.00 0.00 0.15 -0.04 2.03 2.15 1fygA11 PRO 7 HG3 -0.00 0.03 0.11 -0.04 2.03 2.14 1fygA11 PRO 7 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1fygA11 PRO 7 HD3 -0.00 0.17 0.24 -0.04 3.65 4.01 1fygA11 CYS 8 H -0.03 0.26 -0.14 -0.55 8.50 8.04 1fygA11 CYS 8 HA 0.01 0.16 0.60 -0.75 4.58 4.60 1fygA11 CYS 8 HB2 0.03 -0.04 -0.09 -0.04 2.97 2.84 1fygA11 CYS 8 HB3 -0.00 0.06 -0.22 -0.04 2.97 2.77 1fygA11 SER 9 H 0.05 0.30 -0.01 -0.55 8.46 8.25 1fygA11 SER 9 HA 0.00 0.15 0.77 -0.75 4.49 4.66 1fygA11 SER 9 HB2 0.02 0.09 -0.03 -0.04 3.95 3.99 1fygA11 SER 9 HB3 0.04 0.06 0.12 -0.04 3.93 4.11 1fygA11 ARG 10 H -0.00 0.21 -0.05 -0.55 8.46 8.06 1fygA11 ARG 10 HA 0.12 0.05 0.18 -0.75 4.34 3.94 1fygA11 ARG 10 HB2 -0.03 0.10 0.02 -0.04 1.90 1.95 1fygA11 ARG 10 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 1fygA11 ARG 10 HG2 0.07 0.02 0.07 -0.04 1.67 1.78 1fygA11 ARG 10 HG3 0.10 -0.05 0.14 -0.04 1.67 1.82 1fygA11 ARG 10 HD2 0.03 -0.03 0.06 -0.04 3.22 3.24 1fygA11 ARG 10 HD3 -0.02 0.24 0.13 -0.04 3.22 3.53 1fygA11 ILE 11 H 0.06 -0.04 -0.66 -0.55 8.25 7.06 1fygA11 ILE 11 HA 0.05 0.16 0.73 -0.75 4.18 4.37 1fygA11 ILE 11 HB 0.03 -0.02 0.02 -0.04 1.89 1.88 1fygA11 ILE 11 HG12 0.03 0.04 -0.08 -0.04 1.49 1.44 1fygA11 ILE 11 HG13 0.03 -0.10 -0.07 -0.04 1.21 1.03 1fygA11 ILE 11 HG23 0.02 0.01 -0.03 -0.04 0.93 0.88 1fygA11 ILE 11 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84 1fygA11 ALA 12 H 0.07 0.09 -0.05 -0.55 8.40 7.96 1fygA11 ALA 12 HA 0.02 0.19 0.76 -0.75 4.34 4.55 1fygA11 ALA 12 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1fygA11 TYR 13 H 0.05 0.26 -0.13 -0.55 8.29 7.92 1fygA11 TYR 13 HA 0.00 0.14 0.86 -0.75 4.56 4.81 1fygA11 TYR 13 HB2 0.00 -0.03 -0.17 -0.04 3.06 2.82 1fygA11 TYR 13 HB3 0.00 0.07 -0.33 -0.04 2.98 2.68 1fygA11 TYR 13 HD2 0.00 0.01 -0.31 -0.04 7.15 6.81 1fygA11 TYR 13 HE2 0.00 0.02 -0.11 -0.04 6.85 6.72 1fygA11 ASN 14 H 0.07 0.24 -0.02 -0.55 8.53 8.27 1fygA11 ASN 14 HA -0.12 0.15 0.59 -0.75 4.76 4.62 1fygA11 ASN 14 HB2 -0.06 0.04 0.09 -0.04 2.88 2.91 1fygA11 ASN 14 HB3 -0.04 -0.05 -0.01 -0.04 2.79 2.65 1fygA11 ASN 14 HD21 -0.00 0.10 -0.15 -0.04 7.03 6.94 1fygA11 ASN 14 HD22 0.01 0.08 -0.11 -0.04 7.74 7.67 1fygA11 CYS 15 H 0.22 0.16 -0.17 -0.55 8.50 8.17 1fygA11 CYS 15 HA 0.08 0.14 0.67 -0.75 4.58 4.72 1fygA11 CYS 15 HB2 0.16 0.05 -0.38 -0.04 2.97 2.77 1fygA11 CYS 15 HB3 0.06 -0.11 -0.16 -0.04 2.97 2.72 1fygA11 CYS 16 H 0.04 0.10 -0.14 -0.55 8.50 7.95 1fygA11 CYS 16 HA 0.03 0.15 0.67 -0.75 4.58 4.67 1fygA11 CYS 16 HB2 0.02 0.11 0.26 -0.04 2.97 3.31 1fygA11 CYS 16 HB3 0.02 -0.05 0.07 -0.04 2.97 2.97 1fygA11 THR 17 H 0.04 0.09 0.08 -0.55 8.28 7.94 1fygA11 THR 17 HA 0.07 0.24 0.68 -0.75 4.39 4.63 1fygA11 THR 17 HB 0.03 0.07 -0.14 -0.04 4.32 4.23 1fygA11 THR 17 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1fygA11 GLY 18 H 0.07 0.24 0.12 -0.55 8.43 8.31 1fygA11 GLY 18 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 1fygA11 GLY 18 HA3 -0.00 0.12 0.78 -0.51 4.01 4.39 1fygA11 SER 19 H -0.06 0.21 0.14 -0.55 8.46 8.20 1fygA11 SER 19 HA -0.10 0.18 0.81 -0.75 4.49 4.63 1fygA11 SER 19 HB2 -0.05 -0.02 0.00 -0.04 3.95 3.85 1fygA11 SER 19 HB3 -0.05 0.07 -0.02 -0.04 3.93 3.90 1fygA11 CYS 20 H -0.40 0.18 0.08 -0.55 8.50 7.80 1fygA11 CYS 20 HA -0.28 0.17 0.69 -0.75 4.58 4.41 1fygA11 CYS 20 HB2 -0.44 0.01 -0.01 -0.04 2.97 2.49 1fygA11 CYS 20 HB3 -0.19 -0.04 -0.30 -0.04 2.97 2.40 1fygA11 ARG 21 H -0.10 0.69 0.33 -0.55 8.46 8.83 1fygA11 ARG 21 HA -0.05 0.13 0.82 -0.75 4.34 4.49 1fygA11 ARG 21 HB2 -0.05 0.01 0.00 -0.04 1.90 1.83 1fygA11 ARG 21 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.75 1fygA11 ARG 21 HG2 -0.04 0.05 -0.20 -0.04 1.67 1.43 1fygA11 ARG 21 HG3 -0.05 0.05 -0.18 -0.04 1.67 1.45 1fygA11 ARG 21 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1fygA11 ARG 21 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.10 1fygA11 SER 22 H -0.03 0.16 0.12 -0.55 8.46 8.16 1fygA11 SER 22 HA -0.02 0.01 0.31 -0.75 4.49 4.04 1fygA11 SER 22 HB2 -0.01 0.01 0.17 -0.04 3.95 4.07 1fygA11 SER 22 HB3 -0.01 0.00 0.21 -0.04 3.93 4.09 1fygA11 GLY 23 H -0.03 0.27 0.44 -0.55 8.43 8.57 1fygA11 GLY 23 HA2 -0.02 -0.04 0.41 -0.51 4.01 3.85 1fygA11 GLY 23 HA3 -0.02 0.13 0.79 -0.51 4.01 4.40 1fygA11 LYS 24 H -0.04 0.36 -0.04 -0.55 8.42 8.15 1fygA11 LYS 24 HA -0.03 0.18 0.59 -0.75 4.32 4.30 1fygA11 LYS 24 HB2 -0.04 -0.07 -0.07 -0.04 1.87 1.65 1fygA11 LYS 24 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.73 1fygA11 LYS 24 HG2 -0.02 0.08 -0.19 -0.04 1.46 1.30 1fygA11 LYS 24 HG3 -0.02 -0.04 -0.25 -0.04 1.46 1.10 1fygA11 LYS 24 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.50 1fygA11 LYS 24 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1fygA11 LYS 24 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1fygA11 LYS 24 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 1fygA11 CYS 25 H -0.04 0.18 0.05 -0.55 8.50 8.15 1fygA11 CYS 25 HA -0.15 0.23 0.62 -0.75 4.58 4.53 1fygA11 CYS 25 HB2 -0.05 0.16 -0.13 -0.04 2.97 2.90 1fygA11 CYS 25 HB3 -0.03 -0.07 -0.00 -0.04 2.97 2.82