============================================================================= 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 -0.615 6.178 -3.892 -99.200 -91.000 TYR 19 0.840 -11.603 3.092 -3.371 -99.200 -91.000 TYR 24 0.840 -4.159 -1.222 -5.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA13 CYS 1 HA 0.02 0.09 0.15 -0.75 4.58 4.09 1omcA13 CYS 1 HB2 0.03 -0.11 -0.41 -0.04 2.97 2.44 1omcA13 CYS 1 HB3 0.03 0.02 -0.13 -0.04 2.97 2.84 1omcA13 LYS 2 H 0.03 0.60 0.37 -0.55 8.42 8.86 1omcA13 LYS 2 HA 0.01 0.04 0.60 -0.75 4.32 4.22 1omcA13 LYS 2 HB2 0.02 -0.12 -0.00 -0.04 1.87 1.73 1omcA13 LYS 2 HB3 0.01 0.02 -0.04 -0.04 1.79 1.73 1omcA13 LYS 2 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 1omcA13 LYS 2 HG3 0.01 0.17 0.04 -0.04 1.46 1.64 1omcA13 LYS 2 HD2 0.00 -0.09 -0.22 -0.04 1.69 1.34 1omcA13 LYS 2 HD3 -0.00 0.07 -0.15 -0.04 1.68 1.56 1omcA13 LYS 2 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1omcA13 LYS 2 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1omcA13 SER 3 H 0.01 0.14 0.17 -0.55 8.46 8.24 1omcA13 SER 3 HA 0.02 0.13 0.26 -0.75 4.49 4.15 1omcA13 SER 3 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1omcA13 SER 3 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1omcA13 GLY 5 H 0.03 0.46 0.03 -0.55 8.43 8.40 1omcA13 GLY 5 HA2 0.01 -0.02 0.31 -0.51 4.01 3.79 1omcA13 GLY 5 HA3 0.01 -0.10 0.06 -0.51 4.01 3.47 1omcA13 SER 6 H 0.01 0.58 1.23 -0.55 8.46 9.73 1omcA13 SER 6 HA -0.00 -0.03 0.42 -0.75 4.49 4.13 1omcA13 SER 6 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 1omcA13 SER 6 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1omcA13 SER 7 H -0.01 0.06 0.22 -0.55 8.46 8.19 1omcA13 SER 7 HA -0.02 0.24 0.50 -0.75 4.49 4.45 1omcA13 SER 7 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 1omcA13 SER 7 HB3 -0.02 0.01 0.13 -0.04 3.93 4.02 1omcA13 CYS 8 H -0.04 0.80 0.39 -0.55 8.50 9.10 1omcA13 CYS 8 HA -0.05 0.05 0.73 -0.75 4.58 4.55 1omcA13 CYS 8 HB2 -0.07 0.21 0.05 -0.04 2.97 3.13 1omcA13 CYS 8 HB3 -0.03 0.04 -0.36 -0.04 2.97 2.58 1omcA13 SER 9 H -0.09 0.15 0.09 -0.55 8.46 8.07 1omcA13 SER 9 HA -0.10 0.24 0.58 -0.75 4.49 4.45 1omcA13 SER 9 HB2 -0.07 0.11 0.02 -0.04 3.95 3.96 1omcA13 SER 9 HB3 -0.10 -0.01 -0.02 -0.04 3.93 3.76 1omcA13 THR 11 H -0.18 0.16 0.06 -0.55 8.28 7.77 1omcA13 THR 11 HA -0.14 -0.00 0.29 -0.75 4.39 3.78 1omcA13 THR 11 HB -0.06 0.02 0.05 -0.04 4.32 4.29 1omcA13 THR 11 HG23 -0.04 0.00 0.06 -0.04 1.22 1.20 1omcA13 SER 12 H -0.27 0.28 -2.25 -0.55 8.46 5.67 1omcA13 SER 12 HA -0.08 0.18 0.78 -0.75 4.49 4.61 1omcA13 SER 12 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 1omcA13 SER 12 HB3 -0.08 0.02 -0.07 -0.04 3.93 3.77 1omcA13 TYR 13 H -0.14 0.23 -0.14 -0.55 8.29 7.69 1omcA13 TYR 13 HA 0.03 0.03 0.53 -0.75 4.56 4.39 1omcA13 TYR 13 HB2 0.02 0.05 0.14 -0.04 3.06 3.23 1omcA13 TYR 13 HB3 0.04 0.02 0.25 -0.04 2.98 3.25 1omcA13 TYR 13 HD2 0.05 -0.14 0.07 -0.04 7.15 7.09 1omcA13 TYR 13 HE2 0.04 0.08 -0.03 -0.04 6.85 6.90 1omcA13 ASN 14 H 0.02 0.44 -0.91 -0.55 8.53 7.53 1omcA13 ASN 14 HA 0.06 0.16 -0.04 -0.75 4.76 4.19 1omcA13 ASN 14 HB2 0.02 0.05 0.11 -0.04 2.88 3.02 1omcA13 ASN 14 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.69 1omcA13 ASN 14 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 1omcA13 ASN 14 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1omcA13 CYS 15 H 0.10 0.27 -0.31 -0.55 8.50 8.01 1omcA13 CYS 15 HA 0.04 0.09 0.73 -0.75 4.58 4.70 1omcA13 CYS 15 HB2 0.12 -0.18 -0.45 -0.04 2.97 2.42 1omcA13 CYS 15 HB3 0.08 0.05 -0.15 -0.04 2.97 2.90 1omcA13 CYS 16 H 0.05 0.68 0.14 -0.55 8.50 8.82 1omcA13 CYS 16 HA 0.04 0.09 0.25 -0.75 4.58 4.21 1omcA13 CYS 16 HB2 0.04 -0.04 0.15 -0.04 2.97 3.08 1omcA13 CYS 16 HB3 0.03 0.00 0.07 -0.04 2.97 3.03 1omcA13 ARG 17 H 0.08 0.14 -0.09 -0.55 8.46 8.04 1omcA13 ARG 17 HA 0.03 0.16 0.58 -0.75 4.34 4.36 1omcA13 ARG 17 HB2 0.12 0.32 0.06 -0.04 1.90 2.36 1omcA13 ARG 17 HB3 0.03 -0.07 0.17 -0.04 1.80 1.89 1omcA13 ARG 17 HG2 0.02 0.01 -0.07 -0.04 1.67 1.59 1omcA13 ARG 17 HG3 0.04 -0.07 -0.08 -0.04 1.67 1.51 1omcA13 ARG 17 HD2 0.06 0.14 0.00 -0.04 3.22 3.38 1omcA13 ARG 17 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1omcA13 SER 18 H 0.11 0.41 -0.66 -0.55 8.46 7.77 1omcA13 SER 18 HA 0.19 0.15 0.22 -0.75 4.49 4.30 1omcA13 SER 18 HB2 0.08 0.04 -0.04 -0.04 3.95 3.99 1omcA13 SER 18 HB3 0.25 0.09 0.19 -0.04 3.93 4.41 1omcA13 CYS 19 H 0.47 0.17 0.08 -0.55 8.50 8.67 1omcA13 CYS 19 HA 0.03 0.07 0.41 -0.75 4.58 4.34 1omcA13 CYS 19 HB2 0.05 0.04 -0.04 -0.04 2.97 2.97 1omcA13 CYS 19 HB3 0.13 -0.04 -0.02 -0.04 2.97 2.99 1omcA13 ASN 20 H -0.27 0.64 -0.04 -0.55 8.53 8.31 1omcA13 ASN 20 HA -0.39 0.23 0.64 -0.75 4.76 4.48 1omcA13 ASN 20 HB2 -1.46 0.06 -0.05 -0.04 2.88 1.39 1omcA13 ASN 20 HB3 -0.34 0.02 0.07 -0.04 2.79 2.50 1omcA13 ASN 20 HD21 -0.10 0.07 -0.09 -0.04 7.03 6.87 1omcA13 ASN 20 HD22 0.06 0.03 -0.08 -0.04 7.74 7.71 1omcA13 TYR 22 H 0.08 0.16 0.09 -0.55 8.29 8.07 1omcA13 TYR 22 HA -0.01 -0.01 0.31 -0.75 4.56 4.10 1omcA13 TYR 22 HB2 -0.02 -0.04 -0.05 -0.04 3.06 2.91 1omcA13 TYR 22 HB3 -0.01 0.03 0.01 -0.04 2.98 2.97 1omcA13 TYR 22 HD2 0.03 -0.01 0.06 -0.04 7.15 7.18 1omcA13 TYR 22 HE2 0.04 0.01 0.03 -0.04 6.85 6.88 1omcA13 THR 23 H 0.01 0.28 -0.46 -0.55 8.28 7.56 1omcA13 THR 23 HA 0.01 0.18 0.59 -0.75 4.39 4.43 1omcA13 THR 23 HB -0.02 0.03 0.09 -0.04 4.32 4.39 1omcA13 THR 23 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1omcA13 LYS 24 H -0.05 0.16 0.16 -0.55 8.42 8.13 1omcA13 LYS 24 HA -0.07 -0.01 0.23 -0.75 4.32 3.72 1omcA13 LYS 24 HB2 -0.03 0.13 0.17 -0.04 1.87 2.09 1omcA13 LYS 24 HB3 -0.04 0.03 0.32 -0.04 1.79 2.06 1omcA13 LYS 24 HG2 -0.05 -0.03 -0.09 -0.04 1.46 1.25 1omcA13 LYS 24 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.36 1omcA13 LYS 24 HD2 -0.06 0.03 0.13 -0.04 1.69 1.74 1omcA13 LYS 24 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.58 1omcA13 LYS 24 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.90 1omcA13 LYS 24 HE3 -0.07 -0.09 0.01 -0.04 2.99 2.80 1omcA13 ARG 25 H -0.08 0.16 -0.20 -0.55 8.46 7.79 1omcA13 ARG 25 HA -0.04 0.20 0.75 -0.75 4.34 4.49 1omcA13 ARG 25 HB2 -0.04 -0.11 -0.10 -0.04 1.90 1.61 1omcA13 ARG 25 HB3 -0.03 0.13 -0.07 -0.04 1.80 1.79 1omcA13 ARG 25 HG2 -0.02 0.07 -0.12 -0.04 1.67 1.56 1omcA13 ARG 25 HG3 -0.03 0.02 -0.49 -0.04 1.67 1.13 1omcA13 ARG 25 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1omcA13 ARG 25 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1omcA13 CYS 26 H -0.02 0.71 -0.06 -0.55 8.50 8.58 1omcA13 CYS 26 HA 0.01 -0.00 0.41 -0.75 4.58 4.25 1omcA13 CYS 26 HB2 0.03 -0.14 -0.74 -0.04 2.97 2.07 1omcA13 CYS 26 HB3 0.06 0.03 -0.27 -0.04 2.97 2.75 1omcA13 TYR 27 H 0.17 0.67 0.07 -0.55 8.29 8.64 1omcA13 TYR 27 HA 0.03 0.06 0.09 -0.75 4.56 3.99 1omcA13 TYR 27 HB2 0.04 0.27 -0.11 -0.04 3.06 3.22 1omcA13 TYR 27 HB3 0.02 -0.04 0.03 -0.04 2.98 2.96 1omcA13 TYR 27 HD2 0.05 -0.00 -0.32 -0.04 7.15 6.84 1omcA13 TYR 27 HE2 0.05 0.02 -0.10 -0.04 6.85 6.79