============================================================================= 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 -0.341 5.843 -3.923 -99.200 -91.000 TYR 19 0.840 -11.035 4.599 -2.252 -99.200 -91.000 TYR 24 0.840 -4.611 -1.668 -5.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA2 CYS 1 HA 0.01 -0.01 0.12 -0.75 4.58 3.95 1omcA2 CYS 1 HB2 0.02 -0.07 -0.37 -0.04 2.97 2.51 1omcA2 CYS 1 HB3 0.02 0.01 -0.13 -0.04 2.97 2.82 1omcA2 LYS 2 H 0.01 0.52 0.29 -0.55 8.42 8.68 1omcA2 LYS 2 HA 0.00 0.05 0.62 -0.75 4.32 4.24 1omcA2 LYS 2 HB2 -0.01 0.31 0.18 -0.04 1.87 2.31 1omcA2 LYS 2 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.70 1omcA2 LYS 2 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.38 1omcA2 LYS 2 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1omcA2 LYS 2 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.65 1omcA2 LYS 2 HD3 -0.00 0.01 0.07 -0.04 1.68 1.71 1omcA2 LYS 2 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1omcA2 LYS 2 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1omcA2 SER 3 H 0.00 0.10 0.15 -0.55 8.46 8.17 1omcA2 SER 3 HA 0.01 0.11 0.13 -0.75 4.49 3.99 1omcA2 SER 3 HB2 0.01 0.05 0.11 -0.04 3.95 4.07 1omcA2 SER 3 HB3 0.01 0.06 0.12 -0.04 3.93 4.08 1omcA2 GLY 5 H 0.01 0.53 0.10 -0.55 8.43 8.52 1omcA2 GLY 5 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 1omcA2 GLY 5 HA3 0.00 -0.12 0.08 -0.51 4.01 3.46 1omcA2 SER 6 H -0.01 0.50 -0.39 -0.55 8.46 8.02 1omcA2 SER 6 HA -0.02 0.02 0.47 -0.75 4.49 4.21 1omcA2 SER 6 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 1omcA2 SER 6 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 1omcA2 SER 7 H -0.03 0.04 0.20 -0.55 8.46 8.13 1omcA2 SER 7 HA -0.05 0.33 0.52 -0.75 4.49 4.54 1omcA2 SER 7 HB2 -0.04 0.01 0.02 -0.04 3.95 3.89 1omcA2 SER 7 HB3 -0.03 0.01 0.14 -0.04 3.93 4.01 1omcA2 CYS 8 H -0.08 0.75 0.37 -0.55 8.50 8.99 1omcA2 CYS 8 HA -0.09 0.04 0.73 -0.75 4.58 4.51 1omcA2 CYS 8 HB2 -0.17 0.04 0.03 -0.04 2.97 2.83 1omcA2 CYS 8 HB3 -0.09 0.10 -0.40 -0.04 2.97 2.54 1omcA2 SER 9 H -0.17 0.39 0.21 -0.55 8.46 8.34 1omcA2 SER 9 HA -0.14 0.25 0.38 -0.75 4.49 4.23 1omcA2 SER 9 HB2 -0.09 0.10 -0.04 -0.04 3.95 3.88 1omcA2 SER 9 HB3 -0.13 -0.00 -0.01 -0.04 3.93 3.75 1omcA2 THR 11 H -0.13 0.12 0.09 -0.55 8.28 7.80 1omcA2 THR 11 HA 0.04 -0.01 0.31 -0.75 4.39 3.97 1omcA2 THR 11 HB -0.00 0.01 0.05 -0.04 4.32 4.34 1omcA2 THR 11 HG23 -0.00 0.00 0.07 -0.04 1.22 1.24 1omcA2 SER 12 H -0.24 0.32 -1.90 -0.55 8.46 6.09 1omcA2 SER 12 HA 0.00 0.15 0.71 -0.75 4.49 4.60 1omcA2 SER 12 HB2 -0.08 -0.10 0.11 -0.04 3.95 3.83 1omcA2 SER 12 HB3 -0.04 0.03 0.06 -0.04 3.93 3.94 1omcA2 TYR 13 H 0.17 0.23 -0.00 -0.55 8.29 8.14 1omcA2 TYR 13 HA -0.03 0.09 0.71 -0.75 4.56 4.59 1omcA2 TYR 13 HB2 -0.01 0.07 0.20 -0.04 3.06 3.28 1omcA2 TYR 13 HB3 0.00 -0.06 0.25 -0.04 2.98 3.13 1omcA2 TYR 13 HD2 -0.01 -0.11 0.04 -0.04 7.15 7.03 1omcA2 TYR 13 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.80 1omcA2 ASN 14 H -0.06 0.46 -0.47 -0.55 8.53 7.91 1omcA2 ASN 14 HA 0.02 0.10 0.18 -0.75 4.76 4.30 1omcA2 ASN 14 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 1omcA2 ASN 14 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 1omcA2 ASN 14 HD21 -0.02 -0.11 0.05 -0.04 7.03 6.91 1omcA2 ASN 14 HD22 -0.04 0.56 0.20 -0.04 7.74 8.41 1omcA2 CYS 15 H 0.05 0.62 -0.49 -0.55 8.50 8.13 1omcA2 CYS 15 HA 0.01 0.25 0.46 -0.75 4.58 4.55 1omcA2 CYS 15 HB2 0.07 -0.20 -0.46 -0.04 2.97 2.34 1omcA2 CYS 15 HB3 0.04 0.24 -0.39 -0.04 2.97 2.81 1omcA2 CYS 16 H 0.02 0.67 0.12 -0.55 8.50 8.77 1omcA2 CYS 16 HA 0.03 0.05 0.30 -0.75 4.58 4.20 1omcA2 CYS 16 HB2 0.03 -0.06 0.04 -0.04 2.97 2.93 1omcA2 CYS 16 HB3 0.02 -0.02 -0.04 -0.04 2.97 2.89 1omcA2 ARG 17 H 0.05 0.18 -0.11 -0.55 8.46 8.03 1omcA2 ARG 17 HA 0.08 0.10 0.61 -0.75 4.34 4.37 1omcA2 ARG 17 HB2 0.10 0.32 0.06 -0.04 1.90 2.34 1omcA2 ARG 17 HB3 0.11 -0.07 0.03 -0.04 1.80 1.83 1omcA2 ARG 17 HG2 0.04 0.05 0.04 -0.04 1.67 1.76 1omcA2 ARG 17 HG3 0.04 -0.05 -0.21 -0.04 1.67 1.41 1omcA2 ARG 17 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.17 1omcA2 ARG 17 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 1omcA2 SER 18 H 0.13 0.12 -0.03 -0.55 8.46 8.13 1omcA2 SER 18 HA 0.19 0.05 0.26 -0.75 4.49 4.24 1omcA2 SER 18 HB2 0.29 0.07 -0.01 -0.04 3.95 4.26 1omcA2 SER 18 HB3 0.13 0.04 0.10 -0.04 3.93 4.15 1omcA2 CYS 19 H 0.34 0.04 0.11 -0.55 8.50 8.44 1omcA2 CYS 19 HA -0.16 0.10 0.27 -0.75 4.58 4.03 1omcA2 CYS 19 HB2 -0.28 -0.06 0.08 -0.04 2.97 2.66 1omcA2 CYS 19 HB3 -0.58 -0.03 -0.01 -0.04 2.97 2.31 1omcA2 ASN 20 H -0.44 0.79 0.24 -0.55 8.53 8.57 1omcA2 ASN 20 HA -0.37 0.22 0.50 -0.75 4.76 4.36 1omcA2 ASN 20 HB2 -1.17 0.09 0.04 -0.04 2.88 1.79 1omcA2 ASN 20 HB3 -0.33 0.03 0.11 -0.04 2.79 2.56 1omcA2 ASN 20 HD21 0.05 0.09 -0.06 -0.04 7.03 7.07 1omcA2 ASN 20 HD22 0.18 0.03 -0.08 -0.04 7.74 7.83 1omcA2 TYR 22 H -0.16 0.14 0.10 -0.55 8.29 7.81 1omcA2 TYR 22 HA -0.02 0.00 0.34 -0.75 4.56 4.13 1omcA2 TYR 22 HB2 0.01 -0.03 -0.07 -0.04 3.06 2.93 1omcA2 TYR 22 HB3 0.00 0.03 0.00 -0.04 2.98 2.97 1omcA2 TYR 22 HD2 0.03 0.00 0.04 -0.04 7.15 7.18 1omcA2 TYR 22 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1omcA2 THR 23 H 0.02 0.09 -0.59 -0.55 8.28 7.26 1omcA2 THR 23 HA 0.02 0.18 0.83 -0.75 4.39 4.67 1omcA2 THR 23 HB -0.02 0.05 0.03 -0.04 4.32 4.34 1omcA2 THR 23 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1omcA2 LYS 24 H -0.06 0.22 0.47 -0.55 8.42 8.49 1omcA2 LYS 24 HA -0.11 0.09 0.33 -0.75 4.32 3.87 1omcA2 LYS 24 HB2 -0.04 0.20 0.28 -0.04 1.87 2.27 1omcA2 LYS 24 HB3 -0.06 -0.04 0.29 -0.04 1.79 1.94 1omcA2 LYS 24 HG2 -0.03 -0.06 -0.23 -0.04 1.46 1.10 1omcA2 LYS 24 HG3 -0.03 0.00 -0.07 -0.04 1.46 1.32 1omcA2 LYS 24 HD2 -0.06 -0.01 0.04 -0.04 1.69 1.61 1omcA2 LYS 24 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 1omcA2 LYS 24 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1omcA2 LYS 24 HE3 -0.04 -0.06 -0.00 -0.04 2.99 2.84 1omcA2 ARG 25 H -0.11 0.08 -0.08 -0.55 8.46 7.79 1omcA2 ARG 25 HA -0.07 0.29 0.58 -0.75 4.34 4.38 1omcA2 ARG 25 HB2 -0.07 -0.14 -0.07 -0.04 1.90 1.58 1omcA2 ARG 25 HB3 -0.05 0.10 -0.08 -0.04 1.80 1.73 1omcA2 ARG 25 HG2 -0.03 0.14 -0.15 -0.04 1.67 1.58 1omcA2 ARG 25 HG3 -0.04 0.05 -0.33 -0.04 1.67 1.31 1omcA2 ARG 25 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1omcA2 ARG 25 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.04 1omcA2 CYS 26 H -0.07 0.78 0.07 -0.55 8.50 8.74 1omcA2 CYS 26 HA -0.11 -0.04 0.40 -0.75 4.58 4.08 1omcA2 CYS 26 HB2 -0.01 -0.16 -0.68 -0.04 2.97 2.08 1omcA2 CYS 26 HB3 0.01 0.18 -0.26 -0.04 2.97 2.87 1omcA2 TYR 27 H -0.04 0.72 0.08 -0.55 8.29 8.51 1omcA2 TYR 27 HA 0.02 0.04 0.19 -0.75 4.56 4.05 1omcA2 TYR 27 HB2 0.03 0.09 -0.26 -0.04 3.06 2.89 1omcA2 TYR 27 HB3 0.02 -0.07 -0.05 -0.04 2.98 2.85 1omcA2 TYR 27 HD2 0.04 -0.03 -0.17 -0.04 7.15 6.96 1omcA2 TYR 27 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80