============================================================================= 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 -0.464 6.225 -3.689 -99.200 -91.000 TYR 19 0.840 -10.940 3.791 -3.059 -99.200 -91.000 TYR 24 0.840 -4.037 -1.856 -5.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA8 CYS 1 HA 0.02 0.01 0.20 -0.75 4.58 4.05 1omcA8 CYS 1 HB2 0.03 -0.05 -0.27 -0.04 2.97 2.64 1omcA8 CYS 1 HB3 0.02 0.01 -0.07 -0.04 2.97 2.89 1omcA8 LYS 2 H 0.01 0.56 0.25 -0.55 8.42 8.69 1omcA8 LYS 2 HA 0.01 -0.02 0.53 -0.75 4.32 4.08 1omcA8 LYS 2 HB2 0.00 -0.01 -0.08 -0.04 1.87 1.74 1omcA8 LYS 2 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.79 1omcA8 LYS 2 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1omcA8 LYS 2 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1omcA8 LYS 2 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.48 1omcA8 LYS 2 HD3 -0.02 0.06 -0.11 -0.04 1.68 1.57 1omcA8 LYS 2 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.93 1omcA8 LYS 2 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1omcA8 SER 3 H 0.01 0.18 0.23 -0.55 8.46 8.33 1omcA8 SER 3 HA 0.02 0.13 0.38 -0.75 4.49 4.26 1omcA8 SER 3 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1omcA8 SER 3 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 1omcA8 GLY 5 H 0.01 0.62 0.13 -0.55 8.43 8.64 1omcA8 GLY 5 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 1omcA8 GLY 5 HA3 0.00 -0.09 0.09 -0.51 4.01 3.50 1omcA8 SER 6 H -0.00 0.46 0.10 -0.55 8.46 8.47 1omcA8 SER 6 HA -0.02 0.04 0.68 -0.75 4.49 4.43 1omcA8 SER 6 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1omcA8 SER 6 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 1omcA8 SER 7 H -0.03 0.07 0.21 -0.55 8.46 8.17 1omcA8 SER 7 HA -0.05 0.34 0.45 -0.75 4.49 4.48 1omcA8 SER 7 HB2 -0.03 -0.00 0.14 -0.04 3.95 4.01 1omcA8 SER 7 HB3 -0.03 -0.07 0.13 -0.04 3.93 3.92 1omcA8 CYS 8 H -0.08 0.77 0.31 -0.55 8.50 8.94 1omcA8 CYS 8 HA -0.09 0.08 0.75 -0.75 4.58 4.57 1omcA8 CYS 8 HB2 -0.15 0.15 0.06 -0.04 2.97 2.99 1omcA8 CYS 8 HB3 -0.08 0.06 -0.26 -0.04 2.97 2.65 1omcA8 SER 9 H -0.15 0.23 0.12 -0.55 8.46 8.13 1omcA8 SER 9 HA -0.13 0.22 0.33 -0.75 4.49 4.16 1omcA8 SER 9 HB2 -0.09 0.10 -0.06 -0.04 3.95 3.86 1omcA8 SER 9 HB3 -0.12 0.03 -0.11 -0.04 3.93 3.69 1omcA8 THR 11 H -0.12 0.14 0.03 -0.55 8.28 7.78 1omcA8 THR 11 HA 0.11 -0.02 0.30 -0.75 4.39 4.03 1omcA8 THR 11 HB 0.02 0.01 0.18 -0.04 4.32 4.48 1omcA8 THR 11 HG23 0.03 0.00 0.07 -0.04 1.22 1.29 1omcA8 SER 12 H -0.31 0.61 -0.85 -0.55 8.46 7.35 1omcA8 SER 12 HA -0.01 0.11 0.40 -0.75 4.49 4.24 1omcA8 SER 12 HB2 -0.10 -0.19 0.18 -0.04 3.95 3.79 1omcA8 SER 12 HB3 -0.04 0.04 0.12 -0.04 3.93 4.01 1omcA8 TYR 13 H 0.15 0.21 0.01 -0.55 8.29 8.12 1omcA8 TYR 13 HA 0.01 0.08 0.69 -0.75 4.56 4.58 1omcA8 TYR 13 HB2 0.02 0.07 0.19 -0.04 3.06 3.29 1omcA8 TYR 13 HB3 0.03 -0.03 0.26 -0.04 2.98 3.21 1omcA8 TYR 13 HD2 0.03 -0.09 0.09 -0.04 7.15 7.14 1omcA8 TYR 13 HE2 0.01 0.07 -0.02 -0.04 6.85 6.87 1omcA8 ASN 14 H -0.04 0.49 -0.59 -0.55 8.53 7.84 1omcA8 ASN 14 HA 0.04 0.14 0.10 -0.75 4.76 4.28 1omcA8 ASN 14 HB2 0.00 0.03 0.14 -0.04 2.88 3.01 1omcA8 ASN 14 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 1omcA8 ASN 14 HD21 -0.06 0.00 0.11 -0.04 7.03 7.04 1omcA8 ASN 14 HD22 -0.06 -0.02 0.06 -0.04 7.74 7.68 1omcA8 CYS 15 H 0.06 0.26 -0.69 -0.55 8.50 7.59 1omcA8 CYS 15 HA 0.03 0.14 0.37 -0.75 4.58 4.37 1omcA8 CYS 15 HB2 0.10 -0.16 -0.57 -0.04 2.97 2.30 1omcA8 CYS 15 HB3 0.06 0.09 -0.22 -0.04 2.97 2.86 1omcA8 CYS 16 H 0.04 0.73 0.11 -0.55 8.50 8.83 1omcA8 CYS 16 HA 0.04 0.05 0.24 -0.75 4.58 4.16 1omcA8 CYS 16 HB2 0.04 0.00 0.14 -0.04 2.97 3.11 1omcA8 CYS 16 HB3 0.03 -0.02 0.04 -0.04 2.97 2.98 1omcA8 ARG 17 H 0.09 0.29 -0.10 -0.55 8.46 8.19 1omcA8 ARG 17 HA 0.05 0.21 0.79 -0.75 4.34 4.63 1omcA8 ARG 17 HB2 0.10 -0.04 0.11 -0.04 1.90 2.03 1omcA8 ARG 17 HB3 0.00 -0.03 0.18 -0.04 1.80 1.91 1omcA8 ARG 17 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 1omcA8 ARG 17 HG3 0.02 0.10 -0.18 -0.04 1.67 1.57 1omcA8 ARG 17 HD2 0.05 -0.05 -0.10 -0.04 3.22 3.07 1omcA8 ARG 17 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 1omcA8 SER 18 H 0.12 0.44 -0.56 -0.55 8.46 7.91 1omcA8 SER 18 HA 0.21 0.06 0.23 -0.75 4.49 4.24 1omcA8 SER 18 HB2 0.13 0.02 0.01 -0.04 3.95 4.06 1omcA8 SER 18 HB3 0.26 0.16 0.29 -0.04 3.93 4.59 1omcA8 CYS 19 H 0.38 0.08 0.11 -0.55 8.50 8.53 1omcA8 CYS 19 HA -0.07 0.10 0.59 -0.75 4.58 4.46 1omcA8 CYS 19 HB2 -0.24 -0.04 0.07 -0.04 2.97 2.72 1omcA8 CYS 19 HB3 -0.53 -0.02 -0.04 -0.04 2.97 2.34 1omcA8 ASN 20 H -0.31 0.62 0.06 -0.55 8.53 8.35 1omcA8 ASN 20 HA -0.19 0.24 0.68 -0.75 4.76 4.74 1omcA8 ASN 20 HB2 -1.53 0.09 -0.09 -0.04 2.88 1.31 1omcA8 ASN 20 HB3 -0.40 0.03 0.06 -0.04 2.79 2.44 1omcA8 ASN 20 HD21 -0.13 0.07 -0.11 -0.04 7.03 6.83 1omcA8 ASN 20 HD22 0.09 0.03 -0.12 -0.04 7.74 7.70 1omcA8 TYR 22 H -0.29 0.17 0.11 -0.55 8.29 7.72 1omcA8 TYR 22 HA -0.02 -0.00 0.33 -0.75 4.56 4.12 1omcA8 TYR 22 HB2 -0.01 -0.03 -0.06 -0.04 3.06 2.91 1omcA8 TYR 22 HB3 -0.00 0.03 0.01 -0.04 2.98 2.98 1omcA8 TYR 22 HD2 0.02 0.00 0.05 -0.04 7.15 7.19 1omcA8 TYR 22 HE2 0.04 0.01 0.03 -0.04 6.85 6.89 1omcA8 THR 23 H -0.04 0.18 -0.69 -0.55 8.28 7.17 1omcA8 THR 23 HA -0.00 0.21 0.86 -0.75 4.39 4.70 1omcA8 THR 23 HB -0.04 0.03 0.10 -0.04 4.32 4.37 1omcA8 THR 23 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1omcA8 LYS 24 H -0.10 0.14 0.34 -0.55 8.42 8.25 1omcA8 LYS 24 HA -0.12 0.05 0.31 -0.75 4.32 3.82 1omcA8 LYS 24 HB2 -0.06 0.17 0.10 -0.04 1.87 2.05 1omcA8 LYS 24 HB3 -0.07 -0.05 0.26 -0.04 1.79 1.90 1omcA8 LYS 24 HG2 -0.07 -0.05 -0.13 -0.04 1.46 1.17 1omcA8 LYS 24 HG3 -0.05 0.00 -0.06 -0.04 1.46 1.31 1omcA8 LYS 24 HD2 -0.07 -0.02 0.02 -0.04 1.69 1.57 1omcA8 LYS 24 HD3 -0.11 0.05 0.08 -0.04 1.68 1.66 1omcA8 LYS 24 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1omcA8 LYS 24 HE3 -0.07 -0.05 -0.01 -0.04 2.99 2.82 1omcA8 ARG 25 H -0.13 0.16 -0.19 -0.55 8.46 7.74 1omcA8 ARG 25 HA -0.08 0.26 0.65 -0.75 4.34 4.42 1omcA8 ARG 25 HB2 -0.07 -0.08 -0.11 -0.04 1.90 1.60 1omcA8 ARG 25 HB3 -0.06 0.01 -0.08 -0.04 1.80 1.63 1omcA8 ARG 25 HG2 -0.04 0.09 -0.33 -0.04 1.67 1.35 1omcA8 ARG 25 HG3 -0.05 0.04 -0.46 -0.04 1.67 1.15 1omcA8 ARG 25 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1omcA8 ARG 25 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1omcA8 CYS 26 H -0.06 0.78 0.12 -0.55 8.50 8.80 1omcA8 CYS 26 HA -0.04 0.01 0.52 -0.75 4.58 4.32 1omcA8 CYS 26 HB2 0.00 -0.02 -0.52 -0.04 2.97 2.39 1omcA8 CYS 26 HB3 0.04 0.04 -0.28 -0.04 2.97 2.73 1omcA8 TYR 27 H 0.17 0.64 -0.00 -0.55 8.29 8.55 1omcA8 TYR 27 HA 0.02 0.12 0.33 -0.75 4.56 4.28 1omcA8 TYR 27 HB2 0.04 0.30 -0.01 -0.04 3.06 3.34 1omcA8 TYR 27 HB3 0.03 -0.05 0.04 -0.04 2.98 2.97 1omcA8 TYR 27 HD2 0.05 0.06 -0.27 -0.04 7.15 6.95 1omcA8 TYR 27 HE2 0.08 0.03 -0.12 -0.04 6.85 6.80