============================================================================= 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 -0.557 6.092 -4.005 -99.200 -91.000 TYR 19 0.840 -13.161 0.829 -0.809 -99.200 -91.000 TYR 24 0.840 -4.970 -2.100 -5.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA7 CYS 1 HA 0.02 0.09 0.18 -0.75 4.58 4.11 1omcA7 CYS 1 HB2 0.03 -0.08 -0.16 -0.04 2.97 2.71 1omcA7 CYS 1 HB3 0.02 0.07 -0.08 -0.04 2.97 2.94 1omcA7 LYS 2 H 0.02 0.65 0.31 -0.55 8.42 8.85 1omcA7 LYS 2 HA 0.01 0.03 0.26 -0.75 4.32 3.87 1omcA7 LYS 2 HB2 0.02 -0.10 0.01 -0.04 1.87 1.76 1omcA7 LYS 2 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1omcA7 LYS 2 HG2 0.01 0.08 0.05 -0.04 1.46 1.57 1omcA7 LYS 2 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.29 1omcA7 LYS 2 HD2 0.00 0.02 0.07 -0.04 1.69 1.74 1omcA7 LYS 2 HD3 -0.00 -0.05 0.03 -0.04 1.68 1.62 1omcA7 LYS 2 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 1omcA7 LYS 2 HE3 -0.01 -0.08 0.05 -0.04 2.99 2.90 1omcA7 SER 3 H 0.02 0.09 -0.89 -0.55 8.46 7.13 1omcA7 SER 3 HA 0.02 0.03 0.15 -0.75 4.49 3.94 1omcA7 SER 3 HB2 0.01 0.16 0.41 -0.04 3.95 4.50 1omcA7 SER 3 HB3 0.02 -0.03 0.14 -0.04 3.93 4.01 1omcA7 GLY 5 H 0.05 0.73 0.13 -0.55 8.43 8.79 1omcA7 GLY 5 HA2 0.03 -0.02 0.26 -0.51 4.01 3.77 1omcA7 GLY 5 HA3 0.02 -0.10 0.15 -0.51 4.01 3.57 1omcA7 SER 6 H 0.02 0.27 -1.28 -0.55 8.46 6.92 1omcA7 SER 6 HA 0.00 -0.06 0.32 -0.75 4.49 4.00 1omcA7 SER 6 HB2 0.01 -0.02 0.06 -0.04 3.95 3.95 1omcA7 SER 6 HB3 0.00 0.04 -0.03 -0.04 3.93 3.90 1omcA7 SER 7 H -0.01 0.06 0.20 -0.55 8.46 8.17 1omcA7 SER 7 HA -0.02 0.33 0.72 -0.75 4.49 4.77 1omcA7 SER 7 HB2 -0.02 -0.06 0.22 -0.04 3.95 4.05 1omcA7 SER 7 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 1omcA7 CYS 8 H -0.04 0.78 0.40 -0.55 8.50 9.09 1omcA7 CYS 8 HA -0.04 0.04 0.67 -0.75 4.58 4.50 1omcA7 CYS 8 HB2 -0.05 0.09 0.02 -0.04 2.97 2.99 1omcA7 CYS 8 HB3 -0.02 0.06 -0.14 -0.04 2.97 2.83 1omcA7 SER 9 H -0.07 0.12 0.07 -0.55 8.46 8.03 1omcA7 SER 9 HA -0.08 0.22 0.41 -0.75 4.49 4.29 1omcA7 SER 9 HB2 -0.08 0.06 0.06 -0.04 3.95 3.95 1omcA7 SER 9 HB3 -0.06 0.08 0.05 -0.04 3.93 3.95 1omcA7 THR 11 H -0.20 0.13 0.05 -0.55 8.28 7.72 1omcA7 THR 11 HA -0.27 -0.01 0.32 -0.75 4.39 3.67 1omcA7 THR 11 HB -0.08 0.01 -0.08 -0.04 4.32 4.12 1omcA7 THR 11 HG23 -0.04 0.01 0.06 -0.04 1.22 1.20 1omcA7 SER 12 H -0.23 0.32 -1.23 -0.55 8.46 6.77 1omcA7 SER 12 HA -0.06 0.14 0.57 -0.75 4.49 4.39 1omcA7 SER 12 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 1omcA7 SER 12 HB3 -0.06 0.01 0.01 -0.04 3.93 3.85 1omcA7 TYR 13 H -0.09 0.59 0.03 -0.55 8.29 8.27 1omcA7 TYR 13 HA 0.01 -0.09 0.51 -0.75 4.56 4.23 1omcA7 TYR 13 HB2 0.01 0.09 0.18 -0.04 3.06 3.30 1omcA7 TYR 13 HB3 0.02 -0.02 0.23 -0.04 2.98 3.16 1omcA7 TYR 13 HD2 0.01 -0.12 0.06 -0.04 7.15 7.07 1omcA7 TYR 13 HE2 0.01 0.13 0.00 -0.04 6.85 6.96 1omcA7 ASN 14 H 0.05 0.22 -1.11 -0.55 8.53 7.14 1omcA7 ASN 14 HA 0.06 0.15 0.04 -0.75 4.76 4.26 1omcA7 ASN 14 HB2 0.03 0.04 0.11 -0.04 2.88 3.01 1omcA7 ASN 14 HB3 0.04 -0.02 -0.00 -0.04 2.79 2.76 1omcA7 ASN 14 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1omcA7 ASN 14 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 1omcA7 CYS 15 H 0.09 0.39 -0.32 -0.55 8.50 8.11 1omcA7 CYS 15 HA 0.04 -0.01 0.73 -0.75 4.58 4.59 1omcA7 CYS 15 HB2 0.09 -0.01 -0.52 -0.04 2.97 2.48 1omcA7 CYS 15 HB3 0.06 0.05 -0.10 -0.04 2.97 2.94 1omcA7 CYS 16 H 0.04 0.07 0.04 -0.55 8.50 8.09 1omcA7 CYS 16 HA 0.03 0.12 0.58 -0.75 4.58 4.56 1omcA7 CYS 16 HB2 0.03 -0.07 0.06 -0.04 2.97 2.95 1omcA7 CYS 16 HB3 0.02 0.04 -0.05 -0.04 2.97 2.94 1omcA7 ARG 17 H 0.06 0.12 -0.17 -0.55 8.46 7.92 1omcA7 ARG 17 HA 0.06 0.10 0.34 -0.75 4.34 4.08 1omcA7 ARG 17 HB2 0.10 0.41 0.03 -0.04 1.90 2.39 1omcA7 ARG 17 HB3 0.07 -0.07 0.02 -0.04 1.80 1.77 1omcA7 ARG 17 HG2 0.02 0.07 0.05 -0.04 1.67 1.76 1omcA7 ARG 17 HG3 0.03 -0.07 -0.22 -0.04 1.67 1.37 1omcA7 ARG 17 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 1omcA7 ARG 17 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 1omcA7 SER 18 H 0.11 0.12 -0.05 -0.55 8.46 8.10 1omcA7 SER 18 HA 0.15 0.10 0.08 -0.75 4.49 4.07 1omcA7 SER 18 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1omcA7 SER 18 HB3 0.14 -0.00 -0.08 -0.04 3.93 3.95 1omcA7 CYS 19 H 0.34 0.10 0.06 -0.55 8.50 8.44 1omcA7 CYS 19 HA 0.00 0.04 0.19 -0.75 4.58 4.06 1omcA7 CYS 19 HB2 0.03 0.09 0.00 -0.04 2.97 3.05 1omcA7 CYS 19 HB3 -0.04 -0.06 -0.11 -0.04 2.97 2.71 1omcA7 ASN 20 H -0.28 0.61 0.18 -0.55 8.53 8.49 1omcA7 ASN 20 HA -0.28 0.12 0.25 -0.75 4.76 4.10 1omcA7 ASN 20 HB2 -1.78 0.06 0.06 -0.04 2.88 1.18 1omcA7 ASN 20 HB3 -0.40 0.08 0.14 -0.04 2.79 2.57 1omcA7 ASN 20 HD21 -0.07 0.09 -0.06 -0.04 7.03 6.95 1omcA7 ASN 20 HD22 0.08 0.04 -0.10 -0.04 7.74 7.71 1omcA7 TYR 22 H 0.14 0.15 0.11 -0.55 8.29 8.14 1omcA7 TYR 22 HA -0.01 -0.00 0.33 -0.75 4.56 4.12 1omcA7 TYR 22 HB2 0.00 -0.00 0.07 -0.04 3.06 3.09 1omcA7 TYR 22 HB3 -0.02 -0.07 -0.12 -0.04 2.98 2.73 1omcA7 TYR 22 HD2 0.00 -0.01 -0.13 -0.04 7.15 6.97 1omcA7 TYR 22 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 1omcA7 THR 23 H 0.09 0.16 -0.50 -0.55 8.28 7.47 1omcA7 THR 23 HA -0.07 0.18 0.84 -0.75 4.39 4.59 1omcA7 THR 23 HB 0.01 0.03 0.09 -0.04 4.32 4.41 1omcA7 THR 23 HG23 0.19 -0.01 -0.06 -0.04 1.22 1.30 1omcA7 LYS 24 H -0.03 0.15 0.28 -0.55 8.42 8.26 1omcA7 LYS 24 HA -0.06 0.02 0.25 -0.75 4.32 3.78 1omcA7 LYS 24 HB2 -0.05 0.07 -0.06 -0.04 1.87 1.78 1omcA7 LYS 24 HB3 -0.05 -0.01 0.28 -0.04 1.79 1.98 1omcA7 LYS 24 HG2 -0.06 -0.03 0.05 -0.04 1.46 1.38 1omcA7 LYS 24 HG3 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1omcA7 LYS 24 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.54 1omcA7 LYS 24 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 1omcA7 LYS 24 HE2 -0.05 -0.15 0.01 -0.04 2.99 2.76 1omcA7 LYS 24 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1omcA7 ARG 25 H -0.07 0.20 -0.12 -0.55 8.46 7.92 1omcA7 ARG 25 HA -0.03 0.33 0.71 -0.75 4.34 4.60 1omcA7 ARG 25 HB2 -0.03 -0.15 -0.13 -0.04 1.90 1.55 1omcA7 ARG 25 HB3 -0.01 0.10 -0.23 -0.04 1.80 1.61 1omcA7 ARG 25 HG2 -0.01 0.07 -0.17 -0.04 1.67 1.52 1omcA7 ARG 25 HG3 -0.02 0.13 -0.39 -0.04 1.67 1.35 1omcA7 ARG 25 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1omcA7 ARG 25 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1omcA7 CYS 26 H -0.01 0.65 0.01 -0.55 8.50 8.61 1omcA7 CYS 26 HA 0.02 -0.08 0.19 -0.75 4.58 3.95 1omcA7 CYS 26 HB2 0.03 -0.14 0.02 -0.04 2.97 2.84 1omcA7 CYS 26 HB3 0.06 0.10 -0.32 -0.04 2.97 2.76 1omcA7 TYR 27 H 0.15 0.59 0.10 -0.55 8.29 8.59 1omcA7 TYR 27 HA 0.03 0.05 0.09 -0.75 4.56 3.98 1omcA7 TYR 27 HB2 0.03 0.07 -0.18 -0.04 3.06 2.94 1omcA7 TYR 27 HB3 0.02 -0.05 -0.01 -0.04 2.98 2.90 1omcA7 TYR 27 HD2 0.03 0.03 -0.08 -0.04 7.15 7.09 1omcA7 TYR 27 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74