============================================================================= 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 -0.641 5.888 -4.396 -99.200 -91.000 TYR 19 0.840 -11.656 3.336 -2.696 -99.200 -91.000 TYR 24 0.840 -4.096 -1.406 -5.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA11 CYS 1 HA 0.02 0.04 0.13 -0.75 4.58 4.00 1omcA11 CYS 1 HB2 0.02 -0.10 -0.18 -0.04 2.97 2.68 1omcA11 CYS 1 HB3 0.02 0.02 -0.07 -0.04 2.97 2.90 1omcA11 LYS 2 H 0.02 0.53 0.36 -0.55 8.42 8.78 1omcA11 LYS 2 HA 0.01 0.06 0.83 -0.75 4.32 4.46 1omcA11 LYS 2 HB2 0.01 0.04 0.00 -0.04 1.87 1.88 1omcA11 LYS 2 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 1omcA11 LYS 2 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1omcA11 LYS 2 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 1omcA11 LYS 2 HD2 -0.01 -0.14 -0.09 -0.04 1.69 1.41 1omcA11 LYS 2 HD3 -0.01 0.14 -0.18 -0.04 1.68 1.59 1omcA11 LYS 2 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.98 1omcA11 LYS 2 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1omcA11 SER 3 H 0.01 0.20 0.15 -0.55 8.46 8.27 1omcA11 SER 3 HA 0.02 0.12 0.36 -0.75 4.49 4.24 1omcA11 SER 3 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1omcA11 SER 3 HB3 0.01 0.04 0.08 -0.04 3.93 4.03 1omcA11 GLY 5 H 0.02 0.38 -0.07 -0.55 8.43 8.21 1omcA11 GLY 5 HA2 0.01 -0.02 0.30 -0.51 4.01 3.80 1omcA11 GLY 5 HA3 0.01 -0.10 0.04 -0.51 4.01 3.46 1omcA11 SER 6 H 0.00 0.62 1.47 -0.55 8.46 10.01 1omcA11 SER 6 HA -0.00 -0.03 0.25 -0.75 4.49 3.95 1omcA11 SER 6 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 1omcA11 SER 6 HB3 -0.00 0.03 0.05 -0.04 3.93 3.96 1omcA11 SER 7 H -0.01 0.07 0.20 -0.55 8.46 8.17 1omcA11 SER 7 HA -0.02 0.31 0.67 -0.75 4.49 4.69 1omcA11 SER 7 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 1omcA11 SER 7 HB3 -0.02 0.04 0.04 -0.04 3.93 3.95 1omcA11 CYS 8 H -0.04 0.90 0.40 -0.55 8.50 9.21 1omcA11 CYS 8 HA -0.03 0.13 0.70 -0.75 4.58 4.63 1omcA11 CYS 8 HB2 -0.03 -0.20 -0.21 -0.04 2.97 2.49 1omcA11 CYS 8 HB3 -0.02 0.11 -0.43 -0.04 2.97 2.58 1omcA11 SER 9 H -0.06 0.12 0.04 -0.55 8.46 8.02 1omcA11 SER 9 HA -0.09 0.27 0.28 -0.75 4.49 4.20 1omcA11 SER 9 HB2 -0.06 0.13 -0.02 -0.04 3.95 3.96 1omcA11 SER 9 HB3 -0.08 -0.04 0.08 -0.04 3.93 3.84 1omcA11 THR 11 H -0.22 0.16 0.11 -0.55 8.28 7.78 1omcA11 THR 11 HA -0.29 0.01 0.33 -0.75 4.39 3.68 1omcA11 THR 11 HB -0.10 0.03 0.00 -0.04 4.32 4.21 1omcA11 THR 11 HG23 -0.09 0.00 0.07 -0.04 1.22 1.16 1omcA11 SER 12 H -0.31 0.25 -1.24 -0.55 8.46 6.62 1omcA11 SER 12 HA -0.08 0.22 0.81 -0.75 4.49 4.68 1omcA11 SER 12 HB2 -0.09 -0.09 0.03 -0.04 3.95 3.76 1omcA11 SER 12 HB3 -0.04 0.05 0.06 -0.04 3.93 3.96 1omcA11 TYR 13 H -0.45 0.30 0.34 -0.55 8.29 7.92 1omcA11 TYR 13 HA -0.01 -0.09 0.23 -0.75 4.56 3.94 1omcA11 TYR 13 HB2 0.01 0.19 -0.09 -0.04 3.06 3.13 1omcA11 TYR 13 HB3 0.02 -0.04 0.24 -0.04 2.98 3.16 1omcA11 TYR 13 HD2 0.00 -0.20 -0.00 -0.04 7.15 6.90 1omcA11 TYR 13 HE2 -0.01 0.15 0.02 -0.04 6.85 6.96 1omcA11 ASN 14 H 0.01 0.03 -0.13 -0.55 8.53 7.90 1omcA11 ASN 14 HA 0.04 0.19 -0.26 -0.75 4.76 3.98 1omcA11 ASN 14 HB2 0.01 0.06 0.10 -0.04 2.88 3.01 1omcA11 ASN 14 HB3 -0.00 0.04 -0.05 -0.04 2.79 2.74 1omcA11 ASN 14 HD21 -0.03 -0.24 0.12 -0.04 7.03 6.84 1omcA11 ASN 14 HD22 -0.03 0.02 0.05 -0.04 7.74 7.74 1omcA11 CYS 15 H 0.08 0.68 0.38 -0.55 8.50 9.09 1omcA11 CYS 15 HA 0.03 0.14 0.69 -0.75 4.58 4.68 1omcA11 CYS 15 HB2 0.08 -0.11 -0.35 -0.04 2.97 2.55 1omcA11 CYS 15 HB3 0.05 0.06 -0.17 -0.04 2.97 2.86 1omcA11 CYS 16 H 0.03 0.48 0.15 -0.55 8.50 8.62 1omcA11 CYS 16 HA 0.03 0.10 0.34 -0.75 4.58 4.30 1omcA11 CYS 16 HB2 0.03 0.00 0.15 -0.04 2.97 3.11 1omcA11 CYS 16 HB3 0.02 0.02 0.05 -0.04 2.97 3.02 1omcA11 ARG 17 H 0.06 0.10 -0.15 -0.55 8.46 7.92 1omcA11 ARG 17 HA 0.05 0.20 0.77 -0.75 4.34 4.60 1omcA11 ARG 17 HB2 0.11 0.34 0.08 -0.04 1.90 2.39 1omcA11 ARG 17 HB3 0.07 -0.07 0.19 -0.04 1.80 1.95 1omcA11 ARG 17 HG2 0.02 0.03 -0.06 -0.04 1.67 1.62 1omcA11 ARG 17 HG3 0.04 -0.09 -0.16 -0.04 1.67 1.42 1omcA11 ARG 17 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.16 1omcA11 ARG 17 HD3 0.05 0.12 -0.00 -0.04 3.22 3.34 1omcA11 SER 18 H 0.09 0.45 -0.43 -0.55 8.46 8.03 1omcA11 SER 18 HA 0.16 0.18 0.30 -0.75 4.49 4.38 1omcA11 SER 18 HB2 0.02 0.06 -0.06 -0.04 3.95 3.93 1omcA11 SER 18 HB3 0.24 0.17 0.01 -0.04 3.93 4.32 1omcA11 CYS 19 H 0.45 0.17 0.05 -0.55 8.50 8.62 1omcA11 CYS 19 HA -0.12 0.15 0.45 -0.75 4.58 4.31 1omcA11 CYS 19 HB2 0.05 -0.11 -0.26 -0.04 2.97 2.60 1omcA11 CYS 19 HB3 0.05 0.01 -0.02 -0.04 2.97 2.97 1omcA11 ASN 20 H -0.46 0.74 0.08 -0.55 8.53 8.34 1omcA11 ASN 20 HA -0.31 0.15 0.30 -0.75 4.76 4.15 1omcA11 ASN 20 HB2 -0.87 0.10 0.01 -0.04 2.88 2.08 1omcA11 ASN 20 HB3 -0.23 -0.04 0.12 -0.04 2.79 2.60 1omcA11 ASN 20 HD21 0.05 -0.06 -0.09 -0.04 7.03 6.89 1omcA11 ASN 20 HD22 0.29 0.07 -0.10 -0.04 7.74 7.96 1omcA11 TYR 22 H -0.44 0.14 0.10 -0.55 8.29 7.55 1omcA11 TYR 22 HA 0.00 -0.01 0.33 -0.75 4.56 4.13 1omcA11 TYR 22 HB2 0.01 -0.05 -0.05 -0.04 3.06 2.92 1omcA11 TYR 22 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 1omcA11 TYR 22 HD2 0.03 -0.00 0.04 -0.04 7.15 7.17 1omcA11 TYR 22 HE2 0.04 0.01 0.02 -0.04 6.85 6.88 1omcA11 THR 23 H 0.05 0.15 -0.59 -0.55 8.28 7.34 1omcA11 THR 23 HA 0.04 0.15 0.45 -0.75 4.39 4.27 1omcA11 THR 23 HB 0.00 0.04 0.04 -0.04 4.32 4.36 1omcA11 THR 23 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 1omcA11 LYS 24 H -0.04 0.29 0.17 -0.55 8.42 8.28 1omcA11 LYS 24 HA -0.07 -0.01 0.26 -0.75 4.32 3.76 1omcA11 LYS 24 HB2 -0.02 0.23 0.29 -0.04 1.87 2.33 1omcA11 LYS 24 HB3 -0.04 -0.05 0.35 -0.04 1.79 2.01 1omcA11 LYS 24 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1omcA11 LYS 24 HG3 -0.05 -0.05 0.08 -0.04 1.46 1.40 1omcA11 LYS 24 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 1omcA11 LYS 24 HD3 -0.03 -0.04 -0.24 -0.04 1.68 1.33 1omcA11 LYS 24 HE2 -0.00 0.14 -0.36 -0.04 2.99 2.72 1omcA11 LYS 24 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1omcA11 ARG 25 H -0.09 0.15 -0.08 -0.55 8.46 7.89 1omcA11 ARG 25 HA -0.05 0.31 0.83 -0.75 4.34 4.68 1omcA11 ARG 25 HB2 -0.05 -0.14 -0.06 -0.04 1.90 1.61 1omcA11 ARG 25 HB3 -0.03 0.21 -0.06 -0.04 1.80 1.88 1omcA11 ARG 25 HG2 -0.02 0.11 -0.45 -0.04 1.67 1.27 1omcA11 ARG 25 HG3 -0.01 -0.04 -0.08 -0.04 1.67 1.49 1omcA11 ARG 25 HD2 -0.01 0.36 -0.05 -0.04 3.22 3.48 1omcA11 ARG 25 HD3 -0.02 0.06 -0.19 -0.04 3.22 3.02 1omcA11 CYS 26 H -0.04 0.70 -0.07 -0.55 8.50 8.54 1omcA11 CYS 26 HA -0.07 0.11 0.43 -0.75 4.58 4.30 1omcA11 CYS 26 HB2 0.00 -0.11 -0.81 -0.04 2.97 2.01 1omcA11 CYS 26 HB3 0.03 0.03 -0.32 -0.04 2.97 2.67 1omcA11 TYR 27 H 0.04 0.67 0.04 -0.55 8.29 8.49 1omcA11 TYR 27 HA 0.02 0.09 0.27 -0.75 4.56 4.19 1omcA11 TYR 27 HB2 0.01 0.40 0.13 -0.04 3.06 3.56 1omcA11 TYR 27 HB3 0.01 -0.05 0.07 -0.04 2.98 2.97 1omcA11 TYR 27 HD2 0.02 0.18 -0.03 -0.04 7.15 7.28 1omcA11 TYR 27 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.66