============================================================================= 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 -1.018 5.872 -4.116 -99.200 -91.000 TYR 19 0.840 -11.099 2.397 -3.236 -99.200 -91.000 TYR 24 0.840 -4.890 -1.935 -5.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA19 CYS 1 HA 0.01 -0.03 0.14 -0.75 4.58 3.94 1omcA19 CYS 1 HB2 0.01 -0.03 -0.34 -0.04 2.97 2.58 1omcA19 CYS 1 HB3 0.01 0.02 -0.09 -0.04 2.97 2.87 1omcA19 LYS 2 H 0.00 0.40 0.19 -0.55 8.42 8.46 1omcA19 LYS 2 HA 0.00 0.02 0.58 -0.75 4.32 4.17 1omcA19 LYS 2 HB2 -0.00 0.05 0.03 -0.04 1.87 1.90 1omcA19 LYS 2 HB3 -0.01 -0.01 -0.09 -0.04 1.79 1.64 1omcA19 LYS 2 HG2 -0.01 0.08 0.01 -0.04 1.46 1.49 1omcA19 LYS 2 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 1omcA19 LYS 2 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.66 1omcA19 LYS 2 HD3 -0.01 0.11 0.10 -0.04 1.68 1.83 1omcA19 LYS 2 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 1omcA19 LYS 2 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1omcA19 SER 3 H 0.00 0.12 0.16 -0.55 8.46 8.19 1omcA19 SER 3 HA 0.01 0.15 0.15 -0.75 4.49 4.05 1omcA19 SER 3 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1omcA19 SER 3 HB3 0.01 0.09 0.11 -0.04 3.93 4.10 1omcA19 GLY 5 H 0.02 0.34 0.10 -0.55 8.43 8.34 1omcA19 GLY 5 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1omcA19 GLY 5 HA3 0.01 -0.10 0.02 -0.51 4.01 3.44 1omcA19 SER 6 H 0.00 0.63 0.46 -0.55 8.46 9.00 1omcA19 SER 6 HA -0.01 0.02 0.42 -0.75 4.49 4.17 1omcA19 SER 6 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 1omcA19 SER 6 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1omcA19 SER 7 H -0.02 0.08 0.22 -0.55 8.46 8.20 1omcA19 SER 7 HA -0.04 0.33 0.74 -0.75 4.49 4.77 1omcA19 SER 7 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.99 1omcA19 SER 7 HB3 -0.03 0.06 0.07 -0.04 3.93 3.99 1omcA19 CYS 8 H -0.06 0.77 0.34 -0.55 8.50 9.01 1omcA19 CYS 8 HA -0.05 0.15 0.72 -0.75 4.58 4.65 1omcA19 CYS 8 HB2 -0.07 -0.16 -0.17 -0.04 2.97 2.53 1omcA19 CYS 8 HB3 -0.04 0.12 -0.38 -0.04 2.97 2.63 1omcA19 SER 9 H -0.09 0.14 0.05 -0.55 8.46 8.01 1omcA19 SER 9 HA -0.12 0.32 0.62 -0.75 4.49 4.55 1omcA19 SER 9 HB2 -0.08 0.14 -0.08 -0.04 3.95 3.88 1omcA19 SER 9 HB3 -0.09 0.04 -0.02 -0.04 3.93 3.82 1omcA19 THR 11 H -0.20 0.17 0.09 -0.55 8.28 7.79 1omcA19 THR 11 HA -0.13 0.02 0.29 -0.75 4.39 3.82 1omcA19 THR 11 HB -0.08 -0.01 0.10 -0.04 4.32 4.30 1omcA19 THR 11 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.99 1omcA19 SER 12 H -0.34 0.14 1.06 -0.55 8.46 8.77 1omcA19 SER 12 HA -0.05 0.18 0.54 -0.75 4.49 4.42 1omcA19 SER 12 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1omcA19 SER 12 HB3 -0.05 0.12 0.03 -0.04 3.93 3.98 1omcA19 TYR 13 H -0.44 0.45 0.43 -0.55 8.29 8.18 1omcA19 TYR 13 HA -0.04 -0.13 0.20 -0.75 4.56 3.83 1omcA19 TYR 13 HB2 -0.01 0.17 -0.19 -0.04 3.06 2.99 1omcA19 TYR 13 HB3 -0.01 0.01 0.23 -0.04 2.98 3.16 1omcA19 TYR 13 HD2 -0.04 -0.19 0.01 -0.04 7.15 6.90 1omcA19 TYR 13 HE2 -0.06 0.11 -0.01 -0.04 6.85 6.85 1omcA19 ASN 14 H -0.03 0.02 -0.05 -0.55 8.53 7.92 1omcA19 ASN 14 HA 0.03 0.20 -0.27 -0.75 4.76 3.97 1omcA19 ASN 14 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 1omcA19 ASN 14 HB3 -0.01 0.08 -0.05 -0.04 2.79 2.77 1omcA19 ASN 14 HD21 -0.02 0.07 0.06 -0.04 7.03 7.10 1omcA19 ASN 14 HD22 -0.04 -0.02 0.06 -0.04 7.74 7.70 1omcA19 CYS 15 H 0.05 0.56 0.36 -0.55 8.50 8.92 1omcA19 CYS 15 HA 0.01 0.19 0.66 -0.75 4.58 4.69 1omcA19 CYS 15 HB2 0.05 -0.09 -0.23 -0.04 2.97 2.66 1omcA19 CYS 15 HB3 0.03 0.05 -0.01 -0.04 2.97 2.99 1omcA19 CYS 16 H 0.02 0.59 0.13 -0.55 8.50 8.69 1omcA19 CYS 16 HA 0.02 0.09 0.45 -0.75 4.58 4.39 1omcA19 CYS 16 HB2 0.02 -0.08 -0.02 -0.04 2.97 2.86 1omcA19 CYS 16 HB3 0.02 -0.00 -0.00 -0.04 2.97 2.94 1omcA19 ARG 17 H 0.05 0.04 -0.20 -0.55 8.46 7.79 1omcA19 ARG 17 HA 0.04 0.19 0.33 -0.75 4.34 4.14 1omcA19 ARG 17 HB2 0.09 0.15 0.10 -0.04 1.90 2.21 1omcA19 ARG 17 HB3 0.07 -0.03 -0.07 -0.04 1.80 1.73 1omcA19 ARG 17 HG2 0.02 0.02 0.06 -0.04 1.67 1.74 1omcA19 ARG 17 HG3 0.03 0.02 -0.13 -0.04 1.67 1.55 1omcA19 ARG 17 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 1omcA19 ARG 17 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 1omcA19 SER 18 H 0.12 0.21 0.10 -0.55 8.46 8.35 1omcA19 SER 18 HA 0.12 0.23 0.28 -0.75 4.49 4.36 1omcA19 SER 18 HB2 0.25 -0.09 -0.10 -0.04 3.95 3.97 1omcA19 SER 18 HB3 0.09 0.05 -0.06 -0.04 3.93 3.96 1omcA19 CYS 19 H 0.37 0.18 0.05 -0.55 8.50 8.55 1omcA19 CYS 19 HA -0.11 0.12 0.45 -0.75 4.58 4.28 1omcA19 CYS 19 HB2 -0.03 -0.08 -0.15 -0.04 2.97 2.67 1omcA19 CYS 19 HB3 -0.09 0.00 -0.02 -0.04 2.97 2.83 1omcA19 ASN 20 H -0.36 0.69 0.11 -0.55 8.53 8.43 1omcA19 ASN 20 HA -0.63 0.21 0.60 -0.75 4.76 4.19 1omcA19 ASN 20 HB2 -1.22 0.06 -0.01 -0.04 2.88 1.67 1omcA19 ASN 20 HB3 -0.36 0.06 0.10 -0.04 2.79 2.55 1omcA19 ASN 20 HD21 -0.05 0.09 -0.13 -0.04 7.03 6.89 1omcA19 ASN 20 HD22 0.09 0.07 -0.17 -0.04 7.74 7.68 1omcA19 TYR 22 H -0.69 0.15 0.12 -0.55 8.29 7.32 1omcA19 TYR 22 HA 0.00 0.00 0.34 -0.75 4.56 4.15 1omcA19 TYR 22 HB2 0.02 -0.01 -0.14 -0.04 3.06 2.89 1omcA19 TYR 22 HB3 0.02 0.02 0.04 -0.04 2.98 3.02 1omcA19 TYR 22 HD2 0.05 0.01 0.04 -0.04 7.15 7.20 1omcA19 TYR 22 HE2 0.07 0.01 0.02 -0.04 6.85 6.91 1omcA19 THR 23 H -0.07 0.18 -0.45 -0.55 8.28 7.38 1omcA19 THR 23 HA 0.02 0.22 0.78 -0.75 4.39 4.66 1omcA19 THR 23 HB 0.00 0.04 0.12 -0.04 4.32 4.44 1omcA19 THR 23 HG23 0.06 -0.00 -0.14 -0.04 1.22 1.10 1omcA19 LYS 24 H -0.07 0.19 0.39 -0.55 8.42 8.37 1omcA19 LYS 24 HA -0.10 0.00 0.31 -0.75 4.32 3.77 1omcA19 LYS 24 HB2 -0.04 0.07 -0.04 -0.04 1.87 1.82 1omcA19 LYS 24 HB3 -0.06 0.07 0.30 -0.04 1.79 2.06 1omcA19 LYS 24 HG2 -0.08 -0.05 0.07 -0.04 1.46 1.35 1omcA19 LYS 24 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.30 1omcA19 LYS 24 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 1omcA19 LYS 24 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 1omcA19 LYS 24 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1omcA19 LYS 24 HE3 -0.07 -0.08 0.01 -0.04 2.99 2.81 1omcA19 ARG 25 H -0.12 0.09 -0.22 -0.55 8.46 7.67 1omcA19 ARG 25 HA -0.06 0.28 0.73 -0.75 4.34 4.54 1omcA19 ARG 25 HB2 -0.04 -0.10 -0.10 -0.04 1.90 1.61 1omcA19 ARG 25 HB3 -0.03 0.12 -0.07 -0.04 1.80 1.78 1omcA19 ARG 25 HG2 -0.02 0.06 -0.18 -0.04 1.67 1.49 1omcA19 ARG 25 HG3 -0.03 0.04 -0.41 -0.04 1.67 1.22 1omcA19 ARG 25 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 1omcA19 ARG 25 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1omcA19 CYS 26 H -0.04 0.74 -0.01 -0.55 8.50 8.64 1omcA19 CYS 26 HA -0.08 0.01 0.50 -0.75 4.58 4.26 1omcA19 CYS 26 HB2 0.00 -0.13 -0.88 -0.04 2.97 1.92 1omcA19 CYS 26 HB3 0.02 0.09 -0.27 -0.04 2.97 2.76 1omcA19 TYR 27 H -0.08 0.52 0.22 -0.55 8.29 8.41 1omcA19 TYR 27 HA 0.00 0.14 0.42 -0.75 4.56 4.38 1omcA19 TYR 27 HB2 -0.00 -0.01 0.07 -0.04 3.06 3.08 1omcA19 TYR 27 HB3 -0.00 0.03 0.03 -0.04 2.98 2.99 1omcA19 TYR 27 HD2 -0.01 0.02 -0.12 -0.04 7.15 6.99 1omcA19 TYR 27 HE2 -0.03 0.01 -0.07 -0.04 6.85 6.71