============================================================================= 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 -1.166 5.775 -4.140 -99.200 -91.000 TYR 19 0.840 -13.347 2.127 -0.003 -99.200 -91.000 TYR 24 0.840 -4.448 -1.788 -5.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA9 CYS 1 HA 0.01 0.07 0.19 -0.75 4.58 4.10 1omcA9 CYS 1 HB2 0.02 -0.10 -0.37 -0.04 2.97 2.47 1omcA9 CYS 1 HB3 0.02 0.02 -0.13 -0.04 2.97 2.84 1omcA9 LYS 2 H 0.01 0.60 0.40 -0.55 8.42 8.88 1omcA9 LYS 2 HA 0.01 0.02 0.50 -0.75 4.32 4.09 1omcA9 LYS 2 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 1omcA9 LYS 2 HB3 0.00 0.03 -0.07 -0.04 1.79 1.72 1omcA9 LYS 2 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 1omcA9 LYS 2 HG3 -0.00 0.10 0.05 -0.04 1.46 1.57 1omcA9 LYS 2 HD2 -0.01 -0.13 -0.14 -0.04 1.69 1.37 1omcA9 LYS 2 HD3 -0.01 0.04 -0.19 -0.04 1.68 1.47 1omcA9 LYS 2 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1omcA9 LYS 2 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.94 1omcA9 SER 3 H 0.01 0.15 0.16 -0.55 8.46 8.23 1omcA9 SER 3 HA 0.02 0.12 0.28 -0.75 4.49 4.15 1omcA9 SER 3 HB2 0.01 0.06 0.13 -0.04 3.95 4.11 1omcA9 SER 3 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 1omcA9 GLY 5 H 0.04 0.41 -0.06 -0.55 8.43 8.27 1omcA9 GLY 5 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 1omcA9 GLY 5 HA3 0.02 -0.12 0.07 -0.51 4.01 3.48 1omcA9 SER 6 H 0.01 0.49 0.97 -0.55 8.46 9.38 1omcA9 SER 6 HA -0.00 -0.03 0.34 -0.75 4.49 4.05 1omcA9 SER 6 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.75 1omcA9 SER 6 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.83 1omcA9 SER 7 H -0.01 0.07 0.21 -0.55 8.46 8.18 1omcA9 SER 7 HA -0.03 0.37 0.62 -0.75 4.49 4.70 1omcA9 SER 7 HB2 -0.03 0.01 0.02 -0.04 3.95 3.92 1omcA9 SER 7 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1omcA9 CYS 8 H -0.05 0.83 0.35 -0.55 8.50 9.09 1omcA9 CYS 8 HA -0.04 0.08 0.72 -0.75 4.58 4.58 1omcA9 CYS 8 HB2 -0.06 -0.11 -0.13 -0.04 2.97 2.62 1omcA9 CYS 8 HB3 -0.04 0.08 -0.33 -0.04 2.97 2.64 1omcA9 SER 9 H -0.07 0.13 0.08 -0.55 8.46 8.05 1omcA9 SER 9 HA -0.10 0.25 0.47 -0.75 4.49 4.36 1omcA9 SER 9 HB2 -0.07 0.12 0.05 -0.04 3.95 4.01 1omcA9 SER 9 HB3 -0.08 -0.04 0.07 -0.04 3.93 3.83 1omcA9 THR 11 H -0.19 0.16 0.09 -0.55 8.28 7.79 1omcA9 THR 11 HA -0.14 0.02 0.30 -0.75 4.39 3.82 1omcA9 THR 11 HB -0.07 0.01 0.08 -0.04 4.32 4.30 1omcA9 THR 11 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 1omcA9 SER 12 H -0.17 0.06 -0.84 -0.55 8.46 6.97 1omcA9 SER 12 HA -0.01 0.19 0.69 -0.75 4.49 4.61 1omcA9 SER 12 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 1omcA9 SER 12 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1omcA9 TYR 13 H -0.34 0.23 0.22 -0.55 8.29 7.84 1omcA9 TYR 13 HA -0.05 -0.08 0.20 -0.75 4.56 3.88 1omcA9 TYR 13 HB2 -0.01 0.18 -0.07 -0.04 3.06 3.12 1omcA9 TYR 13 HB3 -0.01 -0.05 0.26 -0.04 2.98 3.13 1omcA9 TYR 13 HD2 -0.04 -0.05 -0.06 -0.04 7.15 6.96 1omcA9 TYR 13 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.78 1omcA9 ASN 14 H -0.01 0.05 -0.23 -0.55 8.53 7.80 1omcA9 ASN 14 HA 0.03 0.18 -0.25 -0.75 4.76 3.97 1omcA9 ASN 14 HB2 0.00 0.05 0.14 -0.04 2.88 3.03 1omcA9 ASN 14 HB3 0.00 0.05 -0.02 -0.04 2.79 2.78 1omcA9 ASN 14 HD21 -0.01 0.06 0.05 -0.04 7.03 7.09 1omcA9 ASN 14 HD22 -0.02 -0.00 0.04 -0.04 7.74 7.72 1omcA9 CYS 15 H 0.05 0.68 0.61 -0.55 8.50 9.30 1omcA9 CYS 15 HA 0.02 0.05 0.69 -0.75 4.58 4.59 1omcA9 CYS 15 HB2 0.03 -0.12 -0.06 -0.04 2.97 2.78 1omcA9 CYS 15 HB3 0.02 0.16 -0.23 -0.04 2.97 2.88 1omcA9 CYS 16 H 0.02 0.72 0.05 -0.55 8.50 8.75 1omcA9 CYS 16 HA 0.03 0.05 0.17 -0.75 4.58 4.07 1omcA9 CYS 16 HB2 0.03 -0.05 -0.01 -0.04 2.97 2.90 1omcA9 CYS 16 HB3 0.02 -0.02 -0.05 -0.04 2.97 2.89 1omcA9 ARG 17 H 0.05 0.18 -0.29 -0.55 8.46 7.85 1omcA9 ARG 17 HA 0.07 0.12 0.25 -0.75 4.34 4.03 1omcA9 ARG 17 HB2 0.11 0.27 0.15 -0.04 1.90 2.39 1omcA9 ARG 17 HB3 0.14 -0.05 0.17 -0.04 1.80 2.01 1omcA9 ARG 17 HG2 0.05 0.06 0.13 -0.04 1.67 1.86 1omcA9 ARG 17 HG3 0.05 -0.05 -0.19 -0.04 1.67 1.43 1omcA9 ARG 17 HD2 0.05 -0.04 0.04 -0.04 3.22 3.23 1omcA9 ARG 17 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 1omcA9 SER 18 H 0.06 0.36 -0.25 -0.55 8.46 8.09 1omcA9 SER 18 HA 0.09 0.15 0.44 -0.75 4.49 4.41 1omcA9 SER 18 HB2 0.04 0.07 0.07 -0.04 3.95 4.09 1omcA9 SER 18 HB3 0.16 -0.05 -0.17 -0.04 3.93 3.82 1omcA9 CYS 19 H 0.25 0.06 0.03 -0.55 8.50 8.29 1omcA9 CYS 19 HA -0.18 0.16 -0.08 -0.75 4.58 3.72 1omcA9 CYS 19 HB2 -0.04 -0.12 -0.15 -0.04 2.97 2.61 1omcA9 CYS 19 HB3 -0.15 -0.03 -0.05 -0.04 2.97 2.70 1omcA9 ASN 20 H -0.30 0.77 0.12 -0.55 8.53 8.58 1omcA9 ASN 20 HA -0.19 0.23 0.60 -0.75 4.76 4.65 1omcA9 ASN 20 HB2 -0.26 0.21 0.01 -0.04 2.88 2.80 1omcA9 ASN 20 HB3 -0.04 -0.21 -0.00 -0.04 2.79 2.49 1omcA9 ASN 20 HD21 0.19 0.12 -0.05 -0.04 7.03 7.24 1omcA9 ASN 20 HD22 0.27 0.08 -0.04 -0.04 7.74 8.01 1omcA9 TYR 22 H 0.20 0.10 0.07 -0.55 8.29 8.11 1omcA9 TYR 22 HA 0.01 -0.00 0.37 -0.75 4.56 4.19 1omcA9 TYR 22 HB2 0.05 -0.01 0.12 -0.04 3.06 3.18 1omcA9 TYR 22 HB3 0.05 -0.05 0.03 -0.04 2.98 2.98 1omcA9 TYR 22 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.12 1omcA9 TYR 22 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1omcA9 THR 23 H 0.13 0.03 -0.42 -0.55 8.28 7.48 1omcA9 THR 23 HA -0.07 0.23 0.67 -0.75 4.39 4.46 1omcA9 THR 23 HB 0.03 0.05 0.16 -0.04 4.32 4.51 1omcA9 THR 23 HG23 0.15 -0.00 -0.10 -0.04 1.22 1.22 1omcA9 LYS 24 H -0.04 0.32 0.04 -0.55 8.42 8.18 1omcA9 LYS 24 HA -0.08 0.05 0.36 -0.75 4.32 3.90 1omcA9 LYS 24 HB2 -0.05 0.05 0.10 -0.04 1.87 1.93 1omcA9 LYS 24 HB3 -0.06 0.05 0.22 -0.04 1.79 1.95 1omcA9 LYS 24 HG2 -0.08 0.01 -0.24 -0.04 1.46 1.11 1omcA9 LYS 24 HG3 -0.07 -0.03 -0.02 -0.04 1.46 1.30 1omcA9 LYS 24 HD2 -0.08 -0.08 0.03 -0.04 1.69 1.52 1omcA9 LYS 24 HD3 -0.08 0.04 0.00 -0.04 1.68 1.61 1omcA9 LYS 24 HE2 -0.12 0.21 0.05 -0.04 2.99 3.09 1omcA9 LYS 24 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.82 1omcA9 ARG 25 H -0.06 0.03 -0.23 -0.55 8.46 7.64 1omcA9 ARG 25 HA -0.03 0.33 0.74 -0.75 4.34 4.62 1omcA9 ARG 25 HB2 0.01 -0.16 -0.11 -0.04 1.90 1.59 1omcA9 ARG 25 HB3 0.01 0.17 -0.07 -0.04 1.80 1.87 1omcA9 ARG 25 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 1omcA9 ARG 25 HG3 -0.01 0.27 -0.18 -0.04 1.67 1.71 1omcA9 ARG 25 HD2 0.02 0.07 0.03 -0.04 3.22 3.30 1omcA9 ARG 25 HD3 0.01 -0.07 0.00 -0.04 3.22 3.12 1omcA9 CYS 26 H -0.03 0.73 -0.04 -0.55 8.50 8.62 1omcA9 CYS 26 HA -0.09 -0.01 0.28 -0.75 4.58 4.00 1omcA9 CYS 26 HB2 0.01 -0.22 -0.78 -0.04 2.97 1.94 1omcA9 CYS 26 HB3 0.02 0.23 -0.32 -0.04 2.97 2.85 1omcA9 TYR 27 H -0.05 0.69 -0.02 -0.55 8.29 8.36 1omcA9 TYR 27 HA 0.03 0.06 0.27 -0.75 4.56 4.16 1omcA9 TYR 27 HB2 0.03 0.02 -0.01 -0.04 3.06 3.05 1omcA9 TYR 27 HB3 0.02 -0.06 0.03 -0.04 2.98 2.93 1omcA9 TYR 27 HD2 0.03 -0.03 -0.15 -0.04 7.15 6.96 1omcA9 TYR 27 HE2 0.04 -0.05 -0.07 -0.04 6.85 6.72