============================================================================= 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 -0.409 6.076 -3.852 -99.200 -91.000 TYR 19 0.840 -10.991 3.954 -2.956 -99.200 -91.000 TYR 24 0.840 -4.996 -2.258 -4.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA12 CYS 1 HA 0.01 -0.00 0.02 -0.75 4.58 3.85 1omcA12 CYS 1 HB2 0.02 -0.07 -0.62 -0.04 2.97 2.26 1omcA12 CYS 1 HB3 0.02 0.02 -0.17 -0.04 2.97 2.79 1omcA12 LYS 2 H 0.00 0.68 0.28 -0.55 8.42 8.83 1omcA12 LYS 2 HA -0.00 -0.00 0.69 -0.75 4.32 4.25 1omcA12 LYS 2 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 1omcA12 LYS 2 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 1omcA12 LYS 2 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1omcA12 LYS 2 HG3 -0.01 0.05 0.08 -0.04 1.46 1.53 1omcA12 LYS 2 HD2 -0.03 -0.07 -0.05 -0.04 1.69 1.49 1omcA12 LYS 2 HD3 -0.03 0.04 -0.12 -0.04 1.68 1.52 1omcA12 LYS 2 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 1omcA12 LYS 2 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1omcA12 SER 3 H 0.00 0.20 0.18 -0.55 8.46 8.29 1omcA12 SER 3 HA 0.01 0.11 0.34 -0.75 4.49 4.21 1omcA12 SER 3 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 1omcA12 SER 3 HB3 0.01 0.08 0.14 -0.04 3.93 4.11 1omcA12 GLY 5 H 0.01 0.41 0.00 -0.55 8.43 8.31 1omcA12 GLY 5 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 1omcA12 GLY 5 HA3 0.01 -0.12 0.06 -0.51 4.01 3.45 1omcA12 SER 6 H -0.01 0.52 0.34 -0.55 8.46 8.77 1omcA12 SER 6 HA -0.02 -0.06 0.32 -0.75 4.49 3.98 1omcA12 SER 6 HB2 -0.01 0.11 0.11 -0.04 3.95 4.12 1omcA12 SER 6 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 1omcA12 SER 7 H -0.03 0.06 0.22 -0.55 8.46 8.16 1omcA12 SER 7 HA -0.05 0.32 0.74 -0.75 4.49 4.75 1omcA12 SER 7 HB2 -0.03 -0.08 0.21 -0.04 3.95 4.00 1omcA12 SER 7 HB3 -0.04 0.05 0.06 -0.04 3.93 3.96 1omcA12 CYS 8 H -0.08 0.72 0.46 -0.55 8.50 9.05 1omcA12 CYS 8 HA -0.09 0.11 0.74 -0.75 4.58 4.59 1omcA12 CYS 8 HB2 -0.16 0.05 0.11 -0.04 2.97 2.92 1omcA12 CYS 8 HB3 -0.09 0.05 -0.17 -0.04 2.97 2.72 1omcA12 SER 9 H -0.18 0.31 0.14 -0.55 8.46 8.19 1omcA12 SER 9 HA -0.13 0.31 0.71 -0.75 4.49 4.62 1omcA12 SER 9 HB2 -0.09 0.13 -0.14 -0.04 3.95 3.81 1omcA12 SER 9 HB3 -0.13 -0.01 -0.10 -0.04 3.93 3.65 1omcA12 THR 11 H -0.14 0.11 0.09 -0.55 8.28 7.80 1omcA12 THR 11 HA 0.02 -0.02 0.30 -0.75 4.39 3.93 1omcA12 THR 11 HB -0.02 0.01 0.03 -0.04 4.32 4.30 1omcA12 THR 11 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22 1omcA12 SER 12 H -0.28 0.46 -1.12 -0.55 8.46 6.97 1omcA12 SER 12 HA -0.04 0.15 0.87 -0.75 4.49 4.71 1omcA12 SER 12 HB2 -0.06 0.03 0.08 -0.04 3.95 3.96 1omcA12 SER 12 HB3 -0.06 0.07 -0.18 -0.04 3.93 3.72 1omcA12 TYR 13 H 0.07 0.24 0.08 -0.55 8.29 8.13 1omcA12 TYR 13 HA -0.02 0.06 0.69 -0.75 4.56 4.54 1omcA12 TYR 13 HB2 -0.00 0.06 0.20 -0.04 3.06 3.28 1omcA12 TYR 13 HB3 0.01 -0.03 0.25 -0.04 2.98 3.16 1omcA12 TYR 13 HD2 -0.00 -0.05 0.02 -0.04 7.15 7.08 1omcA12 TYR 13 HE2 -0.02 0.07 -0.09 -0.04 6.85 6.76 1omcA12 ASN 14 H -0.08 0.43 -0.71 -0.55 8.53 7.63 1omcA12 ASN 14 HA 0.02 0.13 -0.05 -0.75 4.76 4.11 1omcA12 ASN 14 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1omcA12 ASN 14 HB3 -0.01 -0.05 -0.02 -0.04 2.79 2.66 1omcA12 ASN 14 HD21 -0.02 0.01 0.04 -0.04 7.03 7.02 1omcA12 ASN 14 HD22 -0.04 0.05 0.04 -0.04 7.74 7.75 1omcA12 CYS 15 H 0.04 0.60 0.11 -0.55 8.50 8.70 1omcA12 CYS 15 HA 0.01 0.18 0.64 -0.75 4.58 4.67 1omcA12 CYS 15 HB2 0.05 -0.15 -0.45 -0.04 2.97 2.38 1omcA12 CYS 15 HB3 0.03 0.19 -0.23 -0.04 2.97 2.92 1omcA12 CYS 16 H 0.02 0.65 0.06 -0.55 8.50 8.68 1omcA12 CYS 16 HA 0.03 0.07 0.42 -0.75 4.58 4.35 1omcA12 CYS 16 HB2 0.03 -0.05 0.06 -0.04 2.97 2.97 1omcA12 CYS 16 HB3 0.02 -0.01 -0.00 -0.04 2.97 2.94 1omcA12 ARG 17 H 0.06 0.20 -0.08 -0.55 8.46 8.08 1omcA12 ARG 17 HA 0.07 0.09 0.40 -0.75 4.34 4.15 1omcA12 ARG 17 HB2 0.10 0.41 0.08 -0.04 1.90 2.45 1omcA12 ARG 17 HB3 0.11 -0.06 0.01 -0.04 1.80 1.82 1omcA12 ARG 17 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 1omcA12 ARG 17 HG3 0.04 0.06 -0.17 -0.04 1.67 1.57 1omcA12 ARG 17 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 1omcA12 ARG 17 HD3 0.05 0.05 -0.04 -0.04 3.22 3.23 1omcA12 SER 18 H 0.12 0.14 -0.06 -0.55 8.46 8.11 1omcA12 SER 18 HA 0.18 0.04 0.30 -0.75 4.49 4.25 1omcA12 SER 18 HB2 0.27 0.07 -0.09 -0.04 3.95 4.16 1omcA12 SER 18 HB3 0.14 0.03 0.08 -0.04 3.93 4.14 1omcA12 CYS 19 H 0.22 0.04 0.09 -0.55 8.50 8.31 1omcA12 CYS 19 HA -0.13 0.07 0.07 -0.75 4.58 3.84 1omcA12 CYS 19 HB2 -0.25 -0.02 0.11 -0.04 2.97 2.77 1omcA12 CYS 19 HB3 -0.49 -0.03 0.03 -0.04 2.97 2.44 1omcA12 ASN 20 H -0.40 0.83 0.18 -0.55 8.53 8.60 1omcA12 ASN 20 HA -0.25 0.20 0.57 -0.75 4.76 4.53 1omcA12 ASN 20 HB2 -1.52 0.10 0.04 -0.04 2.88 1.47 1omcA12 ASN 20 HB3 -0.38 0.01 0.08 -0.04 2.79 2.45 1omcA12 ASN 20 HD21 -0.03 0.11 -0.08 -0.04 7.03 7.00 1omcA12 ASN 20 HD22 0.17 0.07 -0.09 -0.04 7.74 7.85 1omcA12 TYR 22 H -0.30 0.15 0.08 -0.55 8.29 7.66 1omcA12 TYR 22 HA -0.01 0.01 0.33 -0.75 4.56 4.14 1omcA12 TYR 22 HB2 0.01 -0.06 0.00 -0.04 3.06 2.98 1omcA12 TYR 22 HB3 0.01 0.03 -0.01 -0.04 2.98 2.98 1omcA12 TYR 22 HD2 0.04 -0.00 0.05 -0.04 7.15 7.20 1omcA12 TYR 22 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 1omcA12 THR 23 H 0.03 0.08 -0.50 -0.55 8.28 7.35 1omcA12 THR 23 HA 0.02 0.23 0.85 -0.75 4.39 4.73 1omcA12 THR 23 HB 0.01 0.04 0.15 -0.04 4.32 4.48 1omcA12 THR 23 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.14 1omcA12 LYS 24 H -0.07 0.11 0.33 -0.55 8.42 8.23 1omcA12 LYS 24 HA -0.11 -0.00 0.23 -0.75 4.32 3.68 1omcA12 LYS 24 HB2 -0.04 0.13 0.01 -0.04 1.87 1.93 1omcA12 LYS 24 HB3 -0.06 0.07 0.26 -0.04 1.79 2.01 1omcA12 LYS 24 HG2 -0.05 -0.04 -0.19 -0.04 1.46 1.15 1omcA12 LYS 24 HG3 -0.04 0.01 -0.08 -0.04 1.46 1.31 1omcA12 LYS 24 HD2 -0.07 0.04 0.06 -0.04 1.69 1.68 1omcA12 LYS 24 HD3 -0.09 -0.06 -0.00 -0.04 1.68 1.48 1omcA12 LYS 24 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.92 1omcA12 LYS 24 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.85 1omcA12 ARG 25 H -0.14 0.18 -0.11 -0.55 8.46 7.85 1omcA12 ARG 25 HA -0.08 0.24 0.57 -0.75 4.34 4.32 1omcA12 ARG 25 HB2 -0.09 -0.16 -0.15 -0.04 1.90 1.45 1omcA12 ARG 25 HB3 -0.05 0.14 -0.17 -0.04 1.80 1.68 1omcA12 ARG 25 HG2 -0.04 0.05 -0.18 -0.04 1.67 1.46 1omcA12 ARG 25 HG3 -0.04 0.21 -0.18 -0.04 1.67 1.62 1omcA12 ARG 25 HD2 -0.01 0.12 0.03 -0.04 3.22 3.31 1omcA12 ARG 25 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1omcA12 CYS 26 H -0.06 0.64 -0.06 -0.55 8.50 8.46 1omcA12 CYS 26 HA -0.08 -0.05 0.22 -0.75 4.58 3.91 1omcA12 CYS 26 HB2 -0.01 -0.15 -0.73 -0.04 2.97 2.05 1omcA12 CYS 26 HB3 0.02 0.15 -0.22 -0.04 2.97 2.88 1omcA12 TYR 27 H 0.07 0.60 0.04 -0.55 8.29 8.45 1omcA12 TYR 27 HA 0.03 0.08 0.31 -0.75 4.56 4.22 1omcA12 TYR 27 HB2 0.04 0.15 -0.13 -0.04 3.06 3.08 1omcA12 TYR 27 HB3 0.03 -0.07 -0.01 -0.04 2.98 2.89 1omcA12 TYR 27 HD2 0.05 0.05 -0.13 -0.04 7.15 7.08 1omcA12 TYR 27 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.83