============================================================================= 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 4.358 -2.965 5.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fygA9 CYS 1 HA -0.04 -0.00 0.14 -0.75 4.58 3.92 1fygA9 CYS 1 HB2 -0.03 -0.02 -0.17 -0.04 2.97 2.70 1fygA9 CYS 1 HB3 -0.03 -0.01 -0.02 -0.04 2.97 2.88 1fygA9 LYS 2 H -0.03 0.26 0.21 -0.55 8.42 8.31 1fygA9 LYS 2 HA -0.01 0.19 0.70 -0.75 4.32 4.44 1fygA9 LYS 2 HB2 -0.02 0.05 0.01 -0.04 1.87 1.87 1fygA9 LYS 2 HB3 -0.02 0.07 0.02 -0.04 1.79 1.82 1fygA9 LYS 2 HG2 0.00 -0.07 -0.32 -0.04 1.46 1.04 1fygA9 LYS 2 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 1fygA9 LYS 2 HD2 0.00 0.11 -0.15 -0.04 1.69 1.61 1fygA9 LYS 2 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1fygA9 LYS 2 HE2 0.00 -0.11 -0.27 -0.04 2.99 2.57 1fygA9 LYS 2 HE3 0.02 -0.04 -0.24 -0.04 2.99 2.69 1fygA9 ALA 3 H 0.00 0.20 0.12 -0.55 8.40 8.18 1fygA9 ALA 3 HA 0.01 0.07 0.56 -0.75 4.34 4.22 1fygA9 ALA 3 HB3 0.00 0.04 0.02 -0.04 1.41 1.44 1fygA9 ALA 4 H 0.02 0.05 0.18 -0.55 8.40 8.10 1fygA9 ALA 4 HA 0.02 -0.17 0.38 -0.75 4.34 3.81 1fygA9 ALA 4 HB3 0.02 0.06 0.10 -0.04 1.41 1.54 1fygA9 GLY 5 H 0.01 0.23 0.22 -0.55 8.43 8.35 1fygA9 GLY 5 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 1fygA9 GLY 5 HA3 0.01 0.15 0.77 -0.51 4.01 4.43 1fygA9 LYS 6 H 0.01 0.11 0.09 -0.55 8.42 8.08 1fygA9 LYS 6 HA 0.01 0.22 0.82 -0.75 4.32 4.61 1fygA9 LYS 6 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 1fygA9 LYS 6 HB3 0.00 0.06 0.01 -0.04 1.79 1.82 1fygA9 LYS 6 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1fygA9 LYS 6 HG3 0.00 0.03 0.05 -0.04 1.46 1.51 1fygA9 LYS 6 HD2 0.00 -0.07 0.00 -0.04 1.69 1.58 1fygA9 LYS 6 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1fygA9 LYS 6 HE2 0.00 0.11 -0.39 -0.04 2.99 2.67 1fygA9 LYS 6 HE3 0.01 0.03 -0.45 -0.04 2.99 2.54 1fygA9 PRO 7 HA 0.01 0.31 0.41 -0.51 4.44 4.66 1fygA9 PRO 7 HB2 0.00 -0.03 0.12 -0.04 2.28 2.33 1fygA9 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1fygA9 PRO 7 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1fygA9 PRO 7 HG3 0.00 0.08 0.14 -0.04 2.03 2.21 1fygA9 PRO 7 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1fygA9 PRO 7 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 1fygA9 CYS 8 H 0.01 0.33 -0.12 -0.55 8.50 8.17 1fygA9 CYS 8 HA 0.02 0.16 0.78 -0.75 4.58 4.78 1fygA9 CYS 8 HB2 0.03 0.08 -0.39 -0.04 2.97 2.64 1fygA9 CYS 8 HB3 0.03 0.01 -0.33 -0.04 2.97 2.63 1fygA9 SER 9 H 0.03 0.33 0.11 -0.55 8.46 8.39 1fygA9 SER 9 HA 0.02 0.15 0.82 -0.75 4.49 4.73 1fygA9 SER 9 HB2 0.01 0.09 -0.08 -0.04 3.95 3.94 1fygA9 SER 9 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 1fygA9 ARG 10 H 0.02 0.19 -0.05 -0.55 8.46 8.07 1fygA9 ARG 10 HA 0.04 0.05 0.30 -0.75 4.34 3.97 1fygA9 ARG 10 HB2 0.01 0.03 0.01 -0.04 1.90 1.91 1fygA9 ARG 10 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 1fygA9 ARG 10 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 1fygA9 ARG 10 HG3 0.00 0.01 0.12 -0.04 1.67 1.76 1fygA9 ARG 10 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.13 1fygA9 ARG 10 HD3 -0.01 0.06 0.05 -0.04 3.22 3.29 1fygA9 ILE 11 H 0.03 0.03 -0.73 -0.55 8.25 7.02 1fygA9 ILE 11 HA 0.03 0.19 0.79 -0.75 4.18 4.43 1fygA9 ILE 11 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 1fygA9 ILE 11 HG12 0.01 0.06 -0.09 -0.04 1.49 1.44 1fygA9 ILE 11 HG13 0.01 -0.12 -0.18 -0.04 1.21 0.88 1fygA9 ILE 11 HG23 0.02 0.01 -0.03 -0.04 0.93 0.88 1fygA9 ILE 11 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1fygA9 ALA 12 H 0.04 0.16 0.13 -0.55 8.40 8.18 1fygA9 ALA 12 HA 0.05 0.18 0.82 -0.75 4.34 4.63 1fygA9 ALA 12 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1fygA9 TYR 13 H 0.19 0.26 0.07 -0.55 8.29 8.25 1fygA9 TYR 13 HA 0.00 0.10 0.88 -0.75 4.56 4.79 1fygA9 TYR 13 HB2 0.00 -0.10 0.06 -0.04 3.06 2.99 1fygA9 TYR 13 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1fygA9 TYR 13 HD2 0.00 0.01 0.08 -0.04 7.15 7.20 1fygA9 TYR 13 HE2 0.00 0.08 0.05 -0.04 6.85 6.94 1fygA9 ASN 14 H -0.11 0.17 -0.07 -0.55 8.53 7.98 1fygA9 ASN 14 HA -0.50 0.22 0.59 -0.75 4.76 4.33 1fygA9 ASN 14 HB2 -0.15 0.00 -0.05 -0.04 2.88 2.64 1fygA9 ASN 14 HB3 -0.10 -0.02 0.11 -0.04 2.79 2.74 1fygA9 ASN 14 HD21 -0.13 -0.00 -0.07 -0.04 7.03 6.78 1fygA9 ASN 14 HD22 -0.09 0.05 0.01 -0.04 7.74 7.67 1fygA9 CYS 15 H -0.21 0.15 -0.20 -0.55 8.50 7.69 1fygA9 CYS 15 HA -0.01 0.08 0.39 -0.75 4.58 4.28 1fygA9 CYS 15 HB2 0.09 -0.06 -0.19 -0.04 2.97 2.78 1fygA9 CYS 15 HB3 0.18 0.17 -0.27 -0.04 2.97 3.01 1fygA9 CYS 16 H 0.01 0.63 0.22 -0.55 8.50 8.82 1fygA9 CYS 16 HA 0.01 0.10 0.44 -0.75 4.58 4.37 1fygA9 CYS 16 HB2 0.01 -0.18 0.21 -0.04 2.97 2.97 1fygA9 CYS 16 HB3 0.01 -0.02 -0.01 -0.04 2.97 2.91 1fygA9 THR 17 H 0.03 -0.00 -0.05 -0.55 8.28 7.72 1fygA9 THR 17 HA 0.04 0.24 0.86 -0.75 4.39 4.78 1fygA9 THR 17 HB 0.02 -0.06 0.19 -0.04 4.32 4.43 1fygA9 THR 17 HG23 0.02 0.01 -0.00 -0.04 1.22 1.20 1fygA9 GLY 18 H 0.10 0.36 -0.12 -0.55 8.43 8.22 1fygA9 GLY 18 HA2 0.01 0.05 0.15 -0.51 4.01 3.71 1fygA9 GLY 18 HA3 0.03 0.14 0.85 -0.51 4.01 4.52 1fygA9 SER 19 H -0.00 0.21 0.14 -0.55 8.46 8.26 1fygA9 SER 19 HA -0.08 0.14 0.76 -0.75 4.49 4.56 1fygA9 SER 19 HB2 -0.14 0.03 0.03 -0.04 3.95 3.84 1fygA9 SER 19 HB3 -0.16 0.02 -0.08 -0.04 3.93 3.66 1fygA9 CYS 20 H 0.03 0.12 0.02 -0.55 8.50 8.12 1fygA9 CYS 20 HA 0.05 0.04 0.19 -0.75 4.58 4.10 1fygA9 CYS 20 HB2 0.04 -0.01 -0.34 -0.04 2.97 2.62 1fygA9 CYS 20 HB3 0.04 0.02 -0.62 -0.04 2.97 2.37 1fygA9 ARG 21 H 0.02 0.60 0.34 -0.55 8.46 8.86 1fygA9 ARG 21 HA 0.00 0.12 0.80 -0.75 4.34 4.50 1fygA9 ARG 21 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1fygA9 ARG 21 HB3 0.01 0.02 0.04 -0.04 1.80 1.82 1fygA9 ARG 21 HG2 0.00 0.01 -0.00 -0.04 1.67 1.63 1fygA9 ARG 21 HG3 0.00 -0.05 0.07 -0.04 1.67 1.64 1fygA9 ARG 21 HD2 -0.01 0.05 -0.12 -0.04 3.22 3.11 1fygA9 ARG 21 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1fygA9 SER 22 H 0.00 0.15 0.12 -0.55 8.46 8.19 1fygA9 SER 22 HA 0.01 -0.00 0.22 -0.75 4.49 3.96 1fygA9 SER 22 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 1fygA9 SER 22 HB3 0.00 0.01 0.22 -0.04 3.93 4.12 1fygA9 GLY 23 H 0.01 0.28 0.37 -0.55 8.43 8.55 1fygA9 GLY 23 HA2 0.01 -0.02 0.46 -0.51 4.01 3.95 1fygA9 GLY 23 HA3 0.01 0.12 0.77 -0.51 4.01 4.39 1fygA9 LYS 24 H 0.01 0.47 -0.15 -0.55 8.42 8.19 1fygA9 LYS 24 HA 0.01 0.20 0.64 -0.75 4.32 4.43 1fygA9 LYS 24 HB2 0.01 0.05 -0.22 -0.04 1.87 1.66 1fygA9 LYS 24 HB3 0.01 -0.07 -0.11 -0.04 1.79 1.58 1fygA9 LYS 24 HG2 0.01 0.04 -0.26 -0.04 1.46 1.21 1fygA9 LYS 24 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 1fygA9 LYS 24 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1fygA9 LYS 24 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.50 1fygA9 LYS 24 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1fygA9 LYS 24 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1fygA9 CYS 25 H 0.02 0.27 0.04 -0.55 8.50 8.28 1fygA9 CYS 25 HA 0.03 0.23 0.62 -0.75 4.58 4.71 1fygA9 CYS 25 HB2 0.04 0.04 -0.17 -0.04 2.97 2.84 1fygA9 CYS 25 HB3 0.02 -0.01 -0.06 -0.04 2.97 2.88