============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 11 0.840 -0.405 5.557 -4.455 -99.200 -91.000 TYR 19 0.840 -11.029 4.498 -2.614 -99.200 -91.000 TYR 24 0.840 -4.524 -1.671 -5.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA5 CYS 1 HA 0.01 -0.00 0.04 -0.75 4.58 3.87 1omcA5 CYS 1 HB2 0.02 -0.08 -0.43 -0.04 2.97 2.44 1omcA5 CYS 1 HB3 0.02 0.02 -0.15 -0.04 2.97 2.82 1omcA5 LYS 2 H 0.01 0.46 0.21 -0.55 8.42 8.54 1omcA5 LYS 2 HA 0.00 0.08 0.82 -0.75 4.32 4.47 1omcA5 LYS 2 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1omcA5 LYS 2 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 1omcA5 LYS 2 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1omcA5 LYS 2 HG3 -0.01 0.03 0.03 -0.04 1.46 1.48 1omcA5 LYS 2 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1omcA5 LYS 2 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.52 1omcA5 LYS 2 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1omcA5 LYS 2 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1omcA5 SER 3 H 0.01 0.24 0.10 -0.55 8.46 8.26 1omcA5 SER 3 HA 0.02 0.10 0.31 -0.75 4.49 4.16 1omcA5 SER 3 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 1omcA5 SER 3 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1omcA5 GLY 5 H 0.02 0.60 0.08 -0.55 8.43 8.59 1omcA5 GLY 5 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1omcA5 GLY 5 HA3 0.01 -0.09 0.12 -0.51 4.01 3.54 1omcA5 SER 6 H -0.00 0.41 1.26 -0.55 8.46 9.59 1omcA5 SER 6 HA -0.01 -0.03 0.27 -0.75 4.49 3.97 1omcA5 SER 6 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 1omcA5 SER 6 HB3 -0.02 0.04 -0.01 -0.04 3.93 3.90 1omcA5 SER 7 H -0.02 0.06 0.20 -0.55 8.46 8.14 1omcA5 SER 7 HA -0.05 0.42 0.71 -0.75 4.49 4.82 1omcA5 SER 7 HB2 -0.04 0.03 0.03 -0.04 3.95 3.93 1omcA5 SER 7 HB3 -0.03 0.00 0.15 -0.04 3.93 4.01 1omcA5 CYS 8 H -0.08 0.79 0.35 -0.55 8.50 9.01 1omcA5 CYS 8 HA -0.08 0.05 0.74 -0.75 4.58 4.53 1omcA5 CYS 8 HB2 -0.16 0.24 0.13 -0.04 2.97 3.14 1omcA5 CYS 8 HB3 -0.09 -0.01 -0.19 -0.04 2.97 2.63 1omcA5 SER 9 H -0.10 0.11 0.11 -0.55 8.46 8.03 1omcA5 SER 9 HA -0.10 0.24 0.63 -0.75 4.49 4.51 1omcA5 SER 9 HB2 -0.06 0.10 0.05 -0.04 3.95 4.00 1omcA5 SER 9 HB3 -0.08 -0.05 0.01 -0.04 3.93 3.77 1omcA5 THR 11 H -0.09 0.13 0.06 -0.55 8.28 7.83 1omcA5 THR 11 HA 0.06 -0.02 0.24 -0.75 4.39 3.91 1omcA5 THR 11 HB -0.00 -0.00 0.10 -0.04 4.32 4.37 1omcA5 THR 11 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 1omcA5 SER 12 H -0.17 0.40 -1.78 -0.55 8.46 6.36 1omcA5 SER 12 HA -0.01 0.16 0.69 -0.75 4.49 4.58 1omcA5 SER 12 HB2 -0.04 0.05 0.11 -0.04 3.95 4.02 1omcA5 SER 12 HB3 -0.04 0.01 -0.06 -0.04 3.93 3.79 1omcA5 TYR 13 H 0.13 0.35 0.09 -0.55 8.29 8.31 1omcA5 TYR 13 HA -0.02 -0.01 0.65 -0.75 4.56 4.43 1omcA5 TYR 13 HB2 -0.00 0.08 0.20 -0.04 3.06 3.29 1omcA5 TYR 13 HB3 0.01 -0.00 0.26 -0.04 2.98 3.21 1omcA5 TYR 13 HD2 0.00 -0.03 0.02 -0.04 7.15 7.10 1omcA5 TYR 13 HE2 -0.01 0.12 -0.05 -0.04 6.85 6.88 1omcA5 ASN 14 H -0.05 0.41 -0.76 -0.55 8.53 7.59 1omcA5 ASN 14 HA 0.03 0.15 0.04 -0.75 4.76 4.23 1omcA5 ASN 14 HB2 -0.00 0.05 0.10 -0.04 2.88 2.99 1omcA5 ASN 14 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 1omcA5 ASN 14 HD21 -0.07 -0.05 0.08 -0.04 7.03 6.95 1omcA5 ASN 14 HD22 -0.08 0.11 -0.08 -0.04 7.74 7.65 1omcA5 CYS 15 H 0.05 0.45 -0.21 -0.55 8.50 8.24 1omcA5 CYS 15 HA 0.01 0.17 0.60 -0.75 4.58 4.61 1omcA5 CYS 15 HB2 0.06 -0.16 -0.31 -0.04 2.97 2.52 1omcA5 CYS 15 HB3 0.04 0.15 -0.32 -0.04 2.97 2.80 1omcA5 CYS 16 H 0.03 0.73 0.06 -0.55 8.50 8.78 1omcA5 CYS 16 HA 0.03 0.06 0.31 -0.75 4.58 4.23 1omcA5 CYS 16 HB2 0.03 -0.03 -0.04 -0.04 2.97 2.89 1omcA5 CYS 16 HB3 0.02 -0.00 -0.04 -0.04 2.97 2.91 1omcA5 ARG 17 H 0.06 0.17 -0.33 -0.55 8.46 7.81 1omcA5 ARG 17 HA 0.09 0.06 0.09 -0.75 4.34 3.83 1omcA5 ARG 17 HB2 0.10 0.30 0.10 -0.04 1.90 2.36 1omcA5 ARG 17 HB3 0.10 -0.06 0.12 -0.04 1.80 1.92 1omcA5 ARG 17 HG2 0.04 -0.02 0.14 -0.04 1.67 1.78 1omcA5 ARG 17 HG3 0.04 0.08 -0.17 -0.04 1.67 1.58 1omcA5 ARG 17 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1omcA5 ARG 17 HD3 0.04 0.03 -0.03 -0.04 3.22 3.21 1omcA5 SER 18 H 0.13 0.24 -0.15 -0.55 8.46 8.13 1omcA5 SER 18 HA 0.27 -0.03 0.40 -0.75 4.49 4.37 1omcA5 SER 18 HB2 0.45 0.10 -0.15 -0.04 3.95 4.30 1omcA5 SER 18 HB3 0.22 0.04 0.04 -0.04 3.93 4.19 1omcA5 CYS 19 H 0.09 0.02 0.12 -0.55 8.50 8.18 1omcA5 CYS 19 HA -0.22 0.12 0.23 -0.75 4.58 3.95 1omcA5 CYS 19 HB2 -0.45 0.04 0.19 -0.04 2.97 2.72 1omcA5 CYS 19 HB3 -0.97 -0.08 -0.04 -0.04 2.97 1.85 1omcA5 ASN 20 H -0.41 0.86 0.28 -0.55 8.53 8.72 1omcA5 ASN 20 HA -0.44 0.22 0.61 -0.75 4.76 4.39 1omcA5 ASN 20 HB2 -1.17 0.09 0.05 -0.04 2.88 1.80 1omcA5 ASN 20 HB3 -0.32 -0.01 0.09 -0.04 2.79 2.51 1omcA5 ASN 20 HD21 0.11 0.07 -0.02 -0.04 7.03 7.15 1omcA5 ASN 20 HD22 0.19 0.01 -0.02 -0.04 7.74 7.88 1omcA5 TYR 22 H -0.41 0.14 0.04 -0.55 8.29 7.50 1omcA5 TYR 22 HA -0.02 0.01 0.31 -0.75 4.56 4.10 1omcA5 TYR 22 HB2 -0.02 -0.10 0.05 -0.04 3.06 2.95 1omcA5 TYR 22 HB3 -0.01 0.04 0.03 -0.04 2.98 3.00 1omcA5 TYR 22 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 1omcA5 TYR 22 HE2 0.03 0.01 0.02 -0.04 6.85 6.87 1omcA5 THR 23 H 0.02 0.04 -0.68 -0.55 8.28 7.11 1omcA5 THR 23 HA 0.02 0.13 0.17 -0.75 4.39 3.96 1omcA5 THR 23 HB -0.00 0.05 0.10 -0.04 4.32 4.43 1omcA5 THR 23 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 1omcA5 LYS 24 H -0.09 0.14 0.10 -0.55 8.42 8.01 1omcA5 LYS 24 HA -0.12 0.04 0.29 -0.75 4.32 3.78 1omcA5 LYS 24 HB2 -0.04 0.12 0.19 -0.04 1.87 2.10 1omcA5 LYS 24 HB3 -0.06 0.01 0.29 -0.04 1.79 1.98 1omcA5 LYS 24 HG2 -0.04 0.10 -0.14 -0.04 1.46 1.35 1omcA5 LYS 24 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.35 1omcA5 LYS 24 HD2 -0.07 -0.01 0.09 -0.04 1.69 1.66 1omcA5 LYS 24 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.51 1omcA5 LYS 24 HE2 -0.03 0.00 0.02 -0.04 2.99 2.93 1omcA5 LYS 24 HE3 -0.05 -0.08 0.02 -0.04 2.99 2.84 1omcA5 ARG 25 H -0.13 0.12 -0.23 -0.55 8.46 7.67 1omcA5 ARG 25 HA -0.07 0.35 0.69 -0.75 4.34 4.56 1omcA5 ARG 25 HB2 -0.06 -0.17 -0.12 -0.04 1.90 1.51 1omcA5 ARG 25 HB3 -0.03 0.09 -0.16 -0.04 1.80 1.66 1omcA5 ARG 25 HG2 -0.03 0.11 -0.13 -0.04 1.67 1.58 1omcA5 ARG 25 HG3 -0.03 0.20 -0.15 -0.04 1.67 1.65 1omcA5 ARG 25 HD2 -0.00 0.05 0.01 -0.04 3.22 3.23 1omcA5 ARG 25 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.13 1omcA5 CYS 26 H -0.05 0.74 0.01 -0.55 8.50 8.66 1omcA5 CYS 26 HA -0.06 0.02 0.47 -0.75 4.58 4.25 1omcA5 CYS 26 HB2 0.00 -0.12 -0.41 -0.04 2.97 2.39 1omcA5 CYS 26 HB3 0.02 0.07 -0.19 -0.04 2.97 2.83 1omcA5 TYR 27 H 0.08 0.62 0.11 -0.55 8.29 8.54 1omcA5 TYR 27 HA 0.02 0.00 0.01 -0.75 4.56 3.84 1omcA5 TYR 27 HB2 0.04 0.19 -0.10 -0.04 3.06 3.15 1omcA5 TYR 27 HB3 0.03 -0.08 0.01 -0.04 2.98 2.90 1omcA5 TYR 27 HD2 0.06 -0.02 -0.17 -0.04 7.15 6.98 1omcA5 TYR 27 HE2 0.08 -0.03 -0.06 -0.04 6.85 6.80