============================================================================= 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 -0.252 5.830 -3.910 -99.200 -91.000 TYR 19 0.840 -12.774 -0.615 -0.447 -99.200 -91.000 TYR 24 0.840 -4.533 -1.604 -5.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA10 CYS 1 HA 0.01 -0.00 0.13 -0.75 4.58 3.97 1omcA10 CYS 1 HB2 0.02 -0.03 -0.39 -0.04 2.97 2.53 1omcA10 CYS 1 HB3 0.02 0.02 -0.11 -0.04 2.97 2.85 1omcA10 LYS 2 H 0.01 0.45 0.19 -0.55 8.42 8.52 1omcA10 LYS 2 HA 0.00 0.01 0.59 -0.75 4.32 4.17 1omcA10 LYS 2 HB2 -0.00 0.10 0.03 -0.04 1.87 1.96 1omcA10 LYS 2 HB3 -0.01 0.05 0.06 -0.04 1.79 1.84 1omcA10 LYS 2 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.44 1omcA10 LYS 2 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1omcA10 LYS 2 HD2 -0.03 -0.09 -0.04 -0.04 1.69 1.49 1omcA10 LYS 2 HD3 -0.02 0.06 -0.07 -0.04 1.68 1.60 1omcA10 LYS 2 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1omcA10 LYS 2 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 1omcA10 SER 3 H 0.01 0.26 0.26 -0.55 8.46 8.45 1omcA10 SER 3 HA 0.02 0.10 0.34 -0.75 4.49 4.19 1omcA10 SER 3 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 1omcA10 SER 3 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1omcA10 GLY 5 H 0.01 0.44 0.01 -0.55 8.43 8.34 1omcA10 GLY 5 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.73 1omcA10 GLY 5 HA3 -0.00 -0.11 0.07 -0.51 4.01 3.45 1omcA10 SER 6 H -0.01 0.49 0.15 -0.55 8.46 8.55 1omcA10 SER 6 HA -0.02 -0.04 0.31 -0.75 4.49 3.98 1omcA10 SER 6 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 1omcA10 SER 6 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 1omcA10 SER 7 H -0.03 0.06 0.23 -0.55 8.46 8.17 1omcA10 SER 7 HA -0.06 0.30 0.79 -0.75 4.49 4.77 1omcA10 SER 7 HB2 -0.03 -0.08 0.16 -0.04 3.95 3.96 1omcA10 SER 7 HB3 -0.04 0.04 0.09 -0.04 3.93 3.97 1omcA10 CYS 8 H -0.07 0.85 0.47 -0.55 8.50 9.20 1omcA10 CYS 8 HA -0.07 0.05 0.69 -0.75 4.58 4.49 1omcA10 CYS 8 HB2 -0.14 0.11 0.13 -0.04 2.97 3.03 1omcA10 CYS 8 HB3 -0.08 0.08 -0.23 -0.04 2.97 2.71 1omcA10 SER 9 H -0.13 0.17 0.14 -0.55 8.46 8.10 1omcA10 SER 9 HA -0.09 0.31 0.79 -0.75 4.49 4.75 1omcA10 SER 9 HB2 -0.06 0.07 0.09 -0.04 3.95 4.00 1omcA10 SER 9 HB3 -0.07 0.07 -0.00 -0.04 3.93 3.89 1omcA10 THR 11 H -0.07 0.12 0.08 -0.55 8.28 7.87 1omcA10 THR 11 HA 0.07 -0.02 0.31 -0.75 4.39 4.00 1omcA10 THR 11 HB 0.01 0.00 -0.01 -0.04 4.32 4.28 1omcA10 THR 11 HG23 0.02 0.00 0.07 -0.04 1.22 1.27 1omcA10 SER 12 H -0.25 0.43 -1.22 -0.55 8.46 6.88 1omcA10 SER 12 HA -0.08 0.14 0.81 -0.75 4.49 4.61 1omcA10 SER 12 HB2 -0.07 0.03 0.09 -0.04 3.95 3.96 1omcA10 SER 12 HB3 -0.07 0.03 -0.11 -0.04 3.93 3.75 1omcA10 TYR 13 H -0.06 0.31 0.18 -0.55 8.29 8.18 1omcA10 TYR 13 HA 0.02 -0.02 0.67 -0.75 4.56 4.48 1omcA10 TYR 13 HB2 0.02 0.07 0.21 -0.04 3.06 3.32 1omcA10 TYR 13 HB3 0.04 -0.01 0.25 -0.04 2.98 3.21 1omcA10 TYR 13 HD2 0.04 -0.07 0.04 -0.04 7.15 7.12 1omcA10 TYR 13 HE2 0.04 0.20 -0.07 -0.04 6.85 6.97 1omcA10 ASN 14 H -0.08 0.39 -0.74 -0.55 8.53 7.56 1omcA10 ASN 14 HA 0.03 0.13 -0.06 -0.75 4.76 4.11 1omcA10 ASN 14 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 1omcA10 ASN 14 HB3 -0.02 -0.06 -0.00 -0.04 2.79 2.67 1omcA10 ASN 14 HD21 -0.08 -0.06 0.12 -0.04 7.03 6.98 1omcA10 ASN 14 HD22 -0.11 0.13 -0.06 -0.04 7.74 7.67 1omcA10 CYS 15 H 0.05 0.50 -0.17 -0.55 8.50 8.34 1omcA10 CYS 15 HA 0.02 0.14 0.42 -0.75 4.58 4.40 1omcA10 CYS 15 HB2 0.08 -0.18 -0.37 -0.04 2.97 2.47 1omcA10 CYS 15 HB3 0.05 0.19 -0.23 -0.04 2.97 2.94 1omcA10 CYS 16 H 0.03 0.79 0.04 -0.55 8.50 8.82 1omcA10 CYS 16 HA 0.03 0.07 0.46 -0.75 4.58 4.39 1omcA10 CYS 16 HB2 0.03 -0.06 0.05 -0.04 2.97 2.95 1omcA10 CYS 16 HB3 0.03 -0.02 -0.05 -0.04 2.97 2.89 1omcA10 ARG 17 H 0.07 0.21 -0.12 -0.55 8.46 8.06 1omcA10 ARG 17 HA 0.08 0.10 0.37 -0.75 4.34 4.13 1omcA10 ARG 17 HB2 0.12 0.26 0.11 -0.04 1.90 2.35 1omcA10 ARG 17 HB3 0.10 -0.05 0.10 -0.04 1.80 1.91 1omcA10 ARG 17 HG2 0.04 0.05 0.07 -0.04 1.67 1.79 1omcA10 ARG 17 HG3 0.05 -0.04 -0.21 -0.04 1.67 1.42 1omcA10 ARG 17 HD2 0.04 -0.05 0.01 -0.04 3.22 3.18 1omcA10 ARG 17 HD3 0.03 -0.00 -0.01 -0.04 3.22 3.19 1omcA10 SER 18 H 0.14 0.18 -0.14 -0.55 8.46 8.10 1omcA10 SER 18 HA 0.24 0.06 0.32 -0.75 4.49 4.35 1omcA10 SER 18 HB2 0.33 -0.03 -0.13 -0.04 3.95 4.08 1omcA10 SER 18 HB3 0.42 0.03 -0.03 -0.04 3.93 4.31 1omcA10 CYS 19 H 0.29 0.05 0.10 -0.55 8.50 8.39 1omcA10 CYS 19 HA -0.07 0.06 0.15 -0.75 4.58 3.96 1omcA10 CYS 19 HB2 -0.27 0.07 0.14 -0.04 2.97 2.88 1omcA10 CYS 19 HB3 -0.58 -0.04 -0.05 -0.04 2.97 2.26 1omcA10 ASN 20 H -0.24 0.40 -0.11 -0.55 8.53 8.03 1omcA10 ASN 20 HA -0.22 0.22 0.64 -0.75 4.76 4.66 1omcA10 ASN 20 HB2 -1.34 0.09 -0.03 -0.04 2.88 1.56 1omcA10 ASN 20 HB3 -0.33 0.07 0.09 -0.04 2.79 2.57 1omcA10 ASN 20 HD21 -0.14 0.09 -0.07 -0.04 7.03 6.87 1omcA10 ASN 20 HD22 0.20 0.01 -0.06 -0.04 7.74 7.84 1omcA10 TYR 22 H 0.15 0.15 0.08 -0.55 8.29 8.12 1omcA10 TYR 22 HA -0.01 -0.00 0.32 -0.75 4.56 4.12 1omcA10 TYR 22 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 1omcA10 TYR 22 HB3 -0.02 -0.05 -0.07 -0.04 2.98 2.80 1omcA10 TYR 22 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 1omcA10 TYR 22 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1omcA10 THR 23 H -0.07 0.20 -0.47 -0.55 8.28 7.38 1omcA10 THR 23 HA -0.30 0.17 0.58 -0.75 4.39 4.09 1omcA10 THR 23 HB -0.13 0.04 0.08 -0.04 4.32 4.27 1omcA10 THR 23 HG23 -0.12 -0.01 -0.09 -0.04 1.22 0.96 1omcA10 LYS 24 H -0.10 0.17 0.21 -0.55 8.42 8.15 1omcA10 LYS 24 HA -0.09 -0.02 0.20 -0.75 4.32 3.65 1omcA10 LYS 24 HB2 -0.08 0.04 0.02 -0.04 1.87 1.81 1omcA10 LYS 24 HB3 -0.07 0.11 0.34 -0.04 1.79 2.13 1omcA10 LYS 24 HG2 -0.06 -0.07 0.06 -0.04 1.46 1.34 1omcA10 LYS 24 HG3 -0.06 -0.01 -0.08 -0.04 1.46 1.27 1omcA10 LYS 24 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1omcA10 LYS 24 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.52 1omcA10 LYS 24 HE2 -0.07 0.05 -0.14 -0.04 2.99 2.79 1omcA10 LYS 24 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1omcA10 ARG 25 H -0.13 0.14 -0.26 -0.55 8.46 7.67 1omcA10 ARG 25 HA -0.08 0.26 0.65 -0.75 4.34 4.42 1omcA10 ARG 25 HB2 -0.09 -0.12 -0.10 -0.04 1.90 1.55 1omcA10 ARG 25 HB3 -0.06 0.10 -0.16 -0.04 1.80 1.64 1omcA10 ARG 25 HG2 -0.05 0.08 -0.16 -0.04 1.67 1.50 1omcA10 ARG 25 HG3 -0.07 0.04 -0.38 -0.04 1.67 1.22 1omcA10 ARG 25 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1omcA10 ARG 25 HD3 -0.05 -0.07 0.00 -0.04 3.22 3.06 1omcA10 CYS 26 H -0.06 0.72 0.01 -0.55 8.50 8.63 1omcA10 CYS 26 HA -0.05 -0.05 0.23 -0.75 4.58 3.96 1omcA10 CYS 26 HB2 0.00 -0.20 -0.59 -0.04 2.97 2.14 1omcA10 CYS 26 HB3 0.03 0.23 -0.21 -0.04 2.97 2.99 1omcA10 TYR 27 H 0.08 0.75 0.08 -0.55 8.29 8.65 1omcA10 TYR 27 HA 0.04 0.05 0.17 -0.75 4.56 4.06 1omcA10 TYR 27 HB2 0.05 0.07 -0.20 -0.04 3.06 2.94 1omcA10 TYR 27 HB3 0.03 -0.06 -0.01 -0.04 2.98 2.91 1omcA10 TYR 27 HD2 0.06 0.02 -0.19 -0.04 7.15 7.00 1omcA10 TYR 27 HE2 0.07 0.00 -0.10 -0.04 6.85 6.78