============================================================================= 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 -0.370 5.994 -4.112 -99.200 -91.000 TYR 19 0.840 -13.354 1.018 -0.531 -99.200 -91.000 TYR 24 0.840 -4.137 -1.033 -5.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA15 CYS 1 HA 0.02 0.03 0.20 -0.75 4.58 4.07 1omcA15 CYS 1 HB2 0.03 -0.08 -0.25 -0.04 2.97 2.63 1omcA15 CYS 1 HB3 0.02 0.01 -0.09 -0.04 2.97 2.87 1omcA15 LYS 2 H 0.02 0.53 0.29 -0.55 8.42 8.71 1omcA15 LYS 2 HA 0.01 -0.01 0.48 -0.75 4.32 4.05 1omcA15 LYS 2 HB2 0.02 -0.06 -0.06 -0.04 1.87 1.73 1omcA15 LYS 2 HB3 0.01 0.04 -0.13 -0.04 1.79 1.68 1omcA15 LYS 2 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1omcA15 LYS 2 HG3 0.01 0.08 0.08 -0.04 1.46 1.59 1omcA15 LYS 2 HD2 -0.00 -0.09 -0.16 -0.04 1.69 1.39 1omcA15 LYS 2 HD3 -0.01 0.05 -0.16 -0.04 1.68 1.52 1omcA15 LYS 2 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1omcA15 LYS 2 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1omcA15 SER 3 H 0.01 0.11 0.16 -0.55 8.46 8.19 1omcA15 SER 3 HA 0.02 0.15 0.26 -0.75 4.49 4.17 1omcA15 SER 3 HB2 0.02 0.05 0.11 -0.04 3.95 4.08 1omcA15 SER 3 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 1omcA15 GLY 5 H 0.02 0.70 0.10 -0.55 8.43 8.72 1omcA15 GLY 5 HA2 0.01 -0.05 0.30 -0.51 4.01 3.76 1omcA15 GLY 5 HA3 0.01 -0.10 0.06 -0.51 4.01 3.47 1omcA15 SER 6 H 0.01 0.59 1.08 -0.55 8.46 9.59 1omcA15 SER 6 HA -0.00 -0.03 0.29 -0.75 4.49 3.99 1omcA15 SER 6 HB2 0.00 -0.02 0.12 -0.04 3.95 4.02 1omcA15 SER 6 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 1omcA15 SER 7 H -0.01 0.05 0.21 -0.55 8.46 8.16 1omcA15 SER 7 HA -0.03 0.26 0.33 -0.75 4.49 4.30 1omcA15 SER 7 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 1omcA15 SER 7 HB3 -0.02 0.01 0.17 -0.04 3.93 4.04 1omcA15 CYS 8 H -0.05 0.93 0.45 -0.55 8.50 9.28 1omcA15 CYS 8 HA -0.05 0.02 0.72 -0.75 4.58 4.51 1omcA15 CYS 8 HB2 -0.07 0.10 0.03 -0.04 2.97 2.99 1omcA15 CYS 8 HB3 -0.04 0.09 -0.22 -0.04 2.97 2.76 1omcA15 SER 9 H -0.09 0.15 0.09 -0.55 8.46 8.07 1omcA15 SER 9 HA -0.09 0.24 0.42 -0.75 4.49 4.31 1omcA15 SER 9 HB2 -0.07 0.11 -0.01 -0.04 3.95 3.94 1omcA15 SER 9 HB3 -0.11 -0.01 -0.10 -0.04 3.93 3.67 1omcA15 THR 11 H -0.18 0.10 0.07 -0.55 8.28 7.72 1omcA15 THR 11 HA -0.16 -0.01 0.29 -0.75 4.39 3.76 1omcA15 THR 11 HB -0.05 0.01 0.09 -0.04 4.32 4.33 1omcA15 THR 11 HG23 -0.03 0.00 0.06 -0.04 1.22 1.22 1omcA15 SER 12 H -0.30 0.39 -1.90 -0.55 8.46 6.11 1omcA15 SER 12 HA -0.09 0.20 0.85 -0.75 4.49 4.69 1omcA15 SER 12 HB2 -0.05 0.05 0.13 -0.04 3.95 4.04 1omcA15 SER 12 HB3 -0.08 0.01 -0.12 -0.04 3.93 3.70 1omcA15 TYR 13 H -0.15 0.23 -0.11 -0.55 8.29 7.72 1omcA15 TYR 13 HA 0.02 0.04 0.62 -0.75 4.56 4.48 1omcA15 TYR 13 HB2 0.03 0.06 0.16 -0.04 3.06 3.26 1omcA15 TYR 13 HB3 0.04 -0.01 0.26 -0.04 2.98 3.23 1omcA15 TYR 13 HD2 0.04 -0.17 0.09 -0.04 7.15 7.07 1omcA15 TYR 13 HE2 0.04 0.09 -0.01 -0.04 6.85 6.93 1omcA15 ASN 14 H 0.00 0.48 -0.92 -0.55 8.53 7.55 1omcA15 ASN 14 HA 0.05 0.11 -0.09 -0.75 4.76 4.07 1omcA15 ASN 14 HB2 0.01 0.02 0.15 -0.04 2.88 3.02 1omcA15 ASN 14 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 1omcA15 ASN 14 HD21 -0.00 0.01 0.05 -0.04 7.03 7.04 1omcA15 ASN 14 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 1omcA15 CYS 15 H 0.09 0.59 -0.18 -0.55 8.50 8.45 1omcA15 CYS 15 HA 0.04 0.14 0.54 -0.75 4.58 4.54 1omcA15 CYS 15 HB2 0.11 -0.15 -0.55 -0.04 2.97 2.34 1omcA15 CYS 15 HB3 0.06 0.07 -0.25 -0.04 2.97 2.81 1omcA15 CYS 16 H 0.04 0.66 0.11 -0.55 8.50 8.77 1omcA15 CYS 16 HA 0.04 0.07 0.23 -0.75 4.58 4.17 1omcA15 CYS 16 HB2 0.04 -0.05 0.14 -0.04 2.97 3.06 1omcA15 CYS 16 HB3 0.03 -0.01 0.07 -0.04 2.97 3.01 1omcA15 ARG 17 H 0.07 0.15 -0.09 -0.55 8.46 8.04 1omcA15 ARG 17 HA 0.05 0.16 0.51 -0.75 4.34 4.30 1omcA15 ARG 17 HB2 0.10 0.31 0.08 -0.04 1.90 2.35 1omcA15 ARG 17 HB3 0.07 -0.09 0.18 -0.04 1.80 1.93 1omcA15 ARG 17 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 1omcA15 ARG 17 HG3 0.04 -0.06 -0.15 -0.04 1.67 1.45 1omcA15 ARG 17 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1omcA15 ARG 17 HD3 0.04 0.06 0.01 -0.04 3.22 3.29 1omcA15 SER 18 H 0.11 0.46 -0.57 -0.55 8.46 7.91 1omcA15 SER 18 HA 0.20 0.16 0.27 -0.75 4.49 4.37 1omcA15 SER 18 HB2 0.10 0.03 0.06 -0.04 3.95 4.09 1omcA15 SER 18 HB3 0.40 0.10 0.27 -0.04 3.93 4.66 1omcA15 CYS 19 H 0.47 0.12 0.08 -0.55 8.50 8.62 1omcA15 CYS 19 HA -0.05 0.07 0.53 -0.75 4.58 4.37 1omcA15 CYS 19 HB2 -0.02 0.02 -0.02 -0.04 2.97 2.92 1omcA15 CYS 19 HB3 -0.08 -0.05 -0.05 -0.04 2.97 2.75 1omcA15 ASN 20 H -0.36 0.80 0.08 -0.55 8.53 8.51 1omcA15 ASN 20 HA -0.69 0.18 0.56 -0.75 4.76 4.05 1omcA15 ASN 20 HB2 -0.91 0.07 -0.05 -0.04 2.88 1.95 1omcA15 ASN 20 HB3 -0.25 -0.03 0.04 -0.04 2.79 2.51 1omcA15 ASN 20 HD21 0.13 0.00 0.01 -0.04 7.03 7.13 1omcA15 ASN 20 HD22 -0.06 0.13 0.08 -0.04 7.74 7.85 1omcA15 TYR 22 H 0.15 0.14 0.09 -0.55 8.29 8.12 1omcA15 TYR 22 HA -0.00 0.01 0.33 -0.75 4.56 4.14 1omcA15 TYR 22 HB2 0.03 -0.00 0.09 -0.04 3.06 3.13 1omcA15 TYR 22 HB3 0.00 -0.04 -0.04 -0.04 2.98 2.86 1omcA15 TYR 22 HD2 0.01 -0.00 -0.12 -0.04 7.15 7.00 1omcA15 TYR 22 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1omcA15 THR 23 H 0.09 0.08 -0.42 -0.55 8.28 7.49 1omcA15 THR 23 HA 0.01 0.19 0.77 -0.75 4.39 4.61 1omcA15 THR 23 HB 0.03 0.04 0.12 -0.04 4.32 4.47 1omcA15 THR 23 HG23 0.16 -0.00 -0.07 -0.04 1.22 1.27 1omcA15 LYS 24 H -0.04 0.14 0.20 -0.55 8.42 8.16 1omcA15 LYS 24 HA -0.07 0.07 0.29 -0.75 4.32 3.86 1omcA15 LYS 24 HB2 -0.04 0.14 0.10 -0.04 1.87 2.02 1omcA15 LYS 24 HB3 -0.05 -0.02 0.25 -0.04 1.79 1.93 1omcA15 LYS 24 HG2 -0.06 -0.00 -0.24 -0.04 1.46 1.11 1omcA15 LYS 24 HG3 -0.05 -0.03 -0.04 -0.04 1.46 1.29 1omcA15 LYS 24 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 1omcA15 LYS 24 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.60 1omcA15 LYS 24 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1omcA15 LYS 24 HE3 -0.07 0.04 -0.06 -0.04 2.99 2.87 1omcA15 ARG 25 H -0.09 0.19 -0.08 -0.55 8.46 7.93 1omcA15 ARG 25 HA -0.04 0.20 0.38 -0.75 4.34 4.12 1omcA15 ARG 25 HB2 -0.04 -0.16 -0.19 -0.04 1.90 1.47 1omcA15 ARG 25 HB3 -0.02 0.13 -0.24 -0.04 1.80 1.62 1omcA15 ARG 25 HG2 -0.02 0.06 -0.14 -0.04 1.67 1.53 1omcA15 ARG 25 HG3 -0.02 0.20 -0.31 -0.04 1.67 1.49 1omcA15 ARG 25 HD2 0.00 -0.11 -0.06 -0.04 3.22 3.01 1omcA15 ARG 25 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1omcA15 CYS 26 H -0.03 0.61 -0.11 -0.55 8.50 8.43 1omcA15 CYS 26 HA -0.03 -0.02 0.43 -0.75 4.58 4.20 1omcA15 CYS 26 HB2 0.02 -0.08 -0.67 -0.04 2.97 2.20 1omcA15 CYS 26 HB3 0.05 0.03 -0.34 -0.04 2.97 2.66 1omcA15 TYR 27 H 0.08 0.59 0.02 -0.55 8.29 8.42 1omcA15 TYR 27 HA 0.03 0.04 -0.01 -0.75 4.56 3.87 1omcA15 TYR 27 HB2 0.03 0.34 -0.10 -0.04 3.06 3.29 1omcA15 TYR 27 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 1omcA15 TYR 27 HD2 0.04 0.03 -0.21 -0.04 7.15 6.97 1omcA15 TYR 27 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77