============================================================================= 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 -0.414 5.980 -4.215 -99.200 -91.000 TYR 19 0.840 -13.415 -0.023 0.340 -99.200 -91.000 TYR 24 0.840 -5.051 -1.892 -5.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA17 CYS 1 HA 0.02 0.06 0.14 -0.75 4.58 4.04 1omcA17 CYS 1 HB2 0.02 -0.05 -0.33 -0.04 2.97 2.58 1omcA17 CYS 1 HB3 0.02 0.01 -0.09 -0.04 2.97 2.87 1omcA17 LYS 2 H 0.02 0.72 0.34 -0.55 8.42 8.95 1omcA17 LYS 2 HA 0.01 0.02 0.64 -0.75 4.32 4.24 1omcA17 LYS 2 HB2 0.02 -0.11 -0.06 -0.04 1.87 1.68 1omcA17 LYS 2 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 1omcA17 LYS 2 HG2 0.01 0.21 0.03 -0.04 1.46 1.68 1omcA17 LYS 2 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.33 1omcA17 LYS 2 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 1omcA17 LYS 2 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1omcA17 LYS 2 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1omcA17 LYS 2 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1omcA17 SER 3 H 0.01 0.13 0.15 -0.55 8.46 8.21 1omcA17 SER 3 HA 0.02 0.14 0.29 -0.75 4.49 4.18 1omcA17 SER 3 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 1omcA17 SER 3 HB3 0.01 0.08 0.11 -0.04 3.93 4.09 1omcA17 GLY 5 H 0.03 0.47 0.13 -0.55 8.43 8.51 1omcA17 GLY 5 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 1omcA17 GLY 5 HA3 0.01 -0.09 0.01 -0.51 4.01 3.43 1omcA17 SER 6 H 0.01 0.54 1.41 -0.55 8.46 9.87 1omcA17 SER 6 HA -0.00 0.04 0.62 -0.75 4.49 4.39 1omcA17 SER 6 HB2 0.01 -0.02 -0.01 -0.04 3.95 3.88 1omcA17 SER 6 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 1omcA17 SER 7 H -0.01 0.09 0.20 -0.55 8.46 8.19 1omcA17 SER 7 HA -0.03 0.29 0.55 -0.75 4.49 4.54 1omcA17 SER 7 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 1omcA17 SER 7 HB3 -0.02 0.03 0.14 -0.04 3.93 4.03 1omcA17 CYS 8 H -0.04 0.82 0.42 -0.55 8.50 9.15 1omcA17 CYS 8 HA -0.03 0.09 0.76 -0.75 4.58 4.65 1omcA17 CYS 8 HB2 -0.02 -0.13 -0.09 -0.04 2.97 2.69 1omcA17 CYS 8 HB3 -0.01 0.08 -0.24 -0.04 2.97 2.77 1omcA17 SER 9 H -0.06 0.12 0.07 -0.55 8.46 8.05 1omcA17 SER 9 HA -0.09 0.33 0.71 -0.75 4.49 4.68 1omcA17 SER 9 HB2 -0.07 0.15 -0.05 -0.04 3.95 3.94 1omcA17 SER 9 HB3 -0.09 -0.06 -0.10 -0.04 3.93 3.63 1omcA17 THR 11 H -0.21 0.15 0.11 -0.55 8.28 7.78 1omcA17 THR 11 HA -0.17 0.02 0.28 -0.75 4.39 3.77 1omcA17 THR 11 HB -0.06 0.04 0.08 -0.04 4.32 4.33 1omcA17 THR 11 HG23 -0.07 0.00 0.07 -0.04 1.22 1.18 1omcA17 SER 12 H -0.20 0.08 -1.43 -0.55 8.46 6.36 1omcA17 SER 12 HA -0.03 0.27 0.83 -0.75 4.49 4.80 1omcA17 SER 12 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 1omcA17 SER 12 HB3 -0.04 0.06 0.02 -0.04 3.93 3.94 1omcA17 TYR 13 H -0.27 0.30 0.42 -0.55 8.29 8.18 1omcA17 TYR 13 HA -0.00 -0.05 0.20 -0.75 4.56 3.96 1omcA17 TYR 13 HB2 0.01 0.14 0.06 -0.04 3.06 3.23 1omcA17 TYR 13 HB3 0.02 -0.02 0.29 -0.04 2.98 3.22 1omcA17 TYR 13 HD2 0.01 -0.16 0.03 -0.04 7.15 6.99 1omcA17 TYR 13 HE2 0.01 0.16 0.01 -0.04 6.85 6.99 1omcA17 ASN 14 H 0.05 0.00 -0.35 -0.55 8.53 7.68 1omcA17 ASN 14 HA 0.05 0.15 -0.18 -0.75 4.76 4.03 1omcA17 ASN 14 HB2 0.02 0.03 0.17 -0.04 2.88 3.05 1omcA17 ASN 14 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 1omcA17 ASN 14 HD21 -0.02 -0.19 0.09 -0.04 7.03 6.86 1omcA17 ASN 14 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1omcA17 CYS 15 H 0.08 0.81 0.72 -0.55 8.50 9.57 1omcA17 CYS 15 HA 0.04 0.15 0.38 -0.75 4.58 4.40 1omcA17 CYS 15 HB2 0.09 -0.08 -0.34 -0.04 2.97 2.60 1omcA17 CYS 15 HB3 0.06 0.16 -0.33 -0.04 2.97 2.82 1omcA17 CYS 16 H 0.03 0.64 0.14 -0.55 8.50 8.76 1omcA17 CYS 16 HA 0.03 0.07 0.36 -0.75 4.58 4.28 1omcA17 CYS 16 HB2 0.03 -0.05 0.00 -0.04 2.97 2.91 1omcA17 CYS 16 HB3 0.02 -0.02 -0.04 -0.04 2.97 2.89 1omcA17 ARG 17 H 0.05 0.16 -0.11 -0.55 8.46 8.01 1omcA17 ARG 17 HA 0.04 0.06 0.07 -0.75 4.34 3.75 1omcA17 ARG 17 HB2 0.08 0.32 0.11 -0.04 1.90 2.37 1omcA17 ARG 17 HB3 0.07 -0.07 0.02 -0.04 1.80 1.78 1omcA17 ARG 17 HG2 0.02 0.01 0.15 -0.04 1.67 1.81 1omcA17 ARG 17 HG3 0.03 0.01 -0.11 -0.04 1.67 1.56 1omcA17 ARG 17 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 1omcA17 ARG 17 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1omcA17 SER 18 H 0.05 0.15 -0.05 -0.55 8.46 8.07 1omcA17 SER 18 HA 0.09 0.11 0.32 -0.75 4.49 4.25 1omcA17 SER 18 HB2 0.14 -0.02 -0.15 -0.04 3.95 3.88 1omcA17 SER 18 HB3 -0.14 0.00 -0.06 -0.04 3.93 3.69 1omcA17 CYS 19 H 0.40 0.11 0.08 -0.55 8.50 8.54 1omcA17 CYS 19 HA -0.01 0.07 -0.04 -0.75 4.58 3.85 1omcA17 CYS 19 HB2 0.12 -0.07 -0.10 -0.04 2.97 2.88 1omcA17 CYS 19 HB3 0.20 -0.02 0.05 -0.04 2.97 3.15 1omcA17 ASN 20 H -0.32 0.63 0.18 -0.55 8.53 8.48 1omcA17 ASN 20 HA -0.50 0.15 0.52 -0.75 4.76 4.17 1omcA17 ASN 20 HB2 -1.25 0.10 0.04 -0.04 2.88 1.72 1omcA17 ASN 20 HB3 -0.30 0.01 0.06 -0.04 2.79 2.51 1omcA17 ASN 20 HD21 -0.03 0.09 -0.11 -0.04 7.03 6.94 1omcA17 ASN 20 HD22 0.18 0.06 -0.10 -0.04 7.74 7.84 1omcA17 TYR 22 H 0.12 0.15 0.11 -0.55 8.29 8.12 1omcA17 TYR 22 HA -0.01 0.01 0.33 -0.75 4.56 4.14 1omcA17 TYR 22 HB2 0.02 0.00 0.09 -0.04 3.06 3.13 1omcA17 TYR 22 HB3 -0.00 -0.06 -0.03 -0.04 2.98 2.85 1omcA17 TYR 22 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1omcA17 TYR 22 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1omcA17 THR 23 H -0.02 0.08 -0.40 -0.55 8.28 7.39 1omcA17 THR 23 HA -0.24 0.21 0.84 -0.75 4.39 4.45 1omcA17 THR 23 HB -0.08 0.04 0.15 -0.04 4.32 4.39 1omcA17 THR 23 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 1omcA17 LYS 24 H -0.08 0.13 0.33 -0.55 8.42 8.25 1omcA17 LYS 24 HA -0.07 0.05 0.25 -0.75 4.32 3.80 1omcA17 LYS 24 HB2 -0.07 0.09 -0.21 -0.04 1.87 1.63 1omcA17 LYS 24 HB3 -0.06 0.04 0.21 -0.04 1.79 1.95 1omcA17 LYS 24 HG2 -0.07 -0.04 -0.11 -0.04 1.46 1.20 1omcA17 LYS 24 HG3 -0.06 -0.00 -0.07 -0.04 1.46 1.29 1omcA17 LYS 24 HD2 -0.06 0.00 0.04 -0.04 1.69 1.63 1omcA17 LYS 24 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.60 1omcA17 LYS 24 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1omcA17 LYS 24 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.84 1omcA17 ARG 25 H -0.10 0.17 -0.17 -0.55 8.46 7.81 1omcA17 ARG 25 HA -0.04 0.26 0.59 -0.75 4.34 4.40 1omcA17 ARG 25 HB2 -0.05 -0.09 -0.16 -0.04 1.90 1.55 1omcA17 ARG 25 HB3 -0.02 0.03 -0.16 -0.04 1.80 1.60 1omcA17 ARG 25 HG2 -0.03 0.02 -0.32 -0.04 1.67 1.30 1omcA17 ARG 25 HG3 -0.04 0.10 -0.36 -0.04 1.67 1.32 1omcA17 ARG 25 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1omcA17 ARG 25 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1omcA17 CYS 26 H -0.02 0.50 -0.00 -0.55 8.50 8.43 1omcA17 CYS 26 HA -0.01 -0.04 0.33 -0.75 4.58 4.10 1omcA17 CYS 26 HB2 0.03 -0.09 -0.57 -0.04 2.97 2.30 1omcA17 CYS 26 HB3 0.05 0.17 -0.14 -0.04 2.97 3.01 1omcA17 TYR 27 H 0.11 0.61 0.15 -0.55 8.29 8.60 1omcA17 TYR 27 HA 0.03 0.05 0.29 -0.75 4.56 4.17 1omcA17 TYR 27 HB2 0.02 0.18 -0.07 -0.04 3.06 3.14 1omcA17 TYR 27 HB3 0.02 -0.06 0.01 -0.04 2.98 2.90 1omcA17 TYR 27 HD2 0.03 0.04 -0.12 -0.04 7.15 7.06 1omcA17 TYR 27 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.76