============================================================================= 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 -0.057 6.052 -4.181 -99.200 -91.000 TYR 19 0.840 -12.968 0.979 0.332 -99.200 -91.000 TYR 24 0.840 -4.674 -1.701 -5.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA4 CYS 1 HA 0.02 0.01 0.16 -0.75 4.58 4.01 1omcA4 CYS 1 HB2 0.03 -0.09 -0.37 -0.04 2.97 2.50 1omcA4 CYS 1 HB3 0.02 0.00 -0.17 -0.04 2.97 2.79 1omcA4 LYS 2 H 0.02 0.61 0.28 -0.55 8.42 8.78 1omcA4 LYS 2 HA 0.01 -0.02 0.56 -0.75 4.32 4.11 1omcA4 LYS 2 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1omcA4 LYS 2 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 1omcA4 LYS 2 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1omcA4 LYS 2 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 1omcA4 LYS 2 HD2 -0.01 -0.09 -0.10 -0.04 1.69 1.46 1omcA4 LYS 2 HD3 -0.01 0.06 -0.19 -0.04 1.68 1.50 1omcA4 LYS 2 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.93 1omcA4 LYS 2 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1omcA4 SER 3 H 0.01 0.17 0.23 -0.55 8.46 8.33 1omcA4 SER 3 HA 0.02 0.12 0.36 -0.75 4.49 4.23 1omcA4 SER 3 HB2 0.01 0.02 0.10 -0.04 3.95 4.05 1omcA4 SER 3 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 1omcA4 GLY 5 H 0.03 0.55 0.02 -0.55 8.43 8.49 1omcA4 GLY 5 HA2 0.01 -0.06 0.28 -0.51 4.01 3.73 1omcA4 GLY 5 HA3 0.01 -0.11 0.02 -0.51 4.01 3.42 1omcA4 SER 6 H 0.01 0.51 0.64 -0.55 8.46 9.07 1omcA4 SER 6 HA -0.01 -0.08 0.27 -0.75 4.49 3.92 1omcA4 SER 6 HB2 0.00 -0.02 0.13 -0.04 3.95 4.03 1omcA4 SER 6 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 1omcA4 SER 7 H -0.02 0.03 0.21 -0.55 8.46 8.14 1omcA4 SER 7 HA -0.04 0.37 0.94 -0.75 4.49 5.01 1omcA4 SER 7 HB2 -0.03 -0.10 0.15 -0.04 3.95 3.93 1omcA4 SER 7 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 1omcA4 CYS 8 H -0.06 0.86 0.36 -0.55 8.50 9.12 1omcA4 CYS 8 HA -0.06 0.05 0.66 -0.75 4.58 4.48 1omcA4 CYS 8 HB2 -0.10 0.15 0.05 -0.04 2.97 3.03 1omcA4 CYS 8 HB3 -0.04 0.04 -0.25 -0.04 2.97 2.68 1omcA4 SER 9 H -0.10 0.12 0.05 -0.55 8.46 7.98 1omcA4 SER 9 HA -0.09 0.26 0.63 -0.75 4.49 4.53 1omcA4 SER 9 HB2 -0.07 0.09 -0.06 -0.04 3.95 3.88 1omcA4 SER 9 HB3 -0.10 0.02 -0.21 -0.04 3.93 3.60 1omcA4 THR 11 H -0.11 0.16 0.03 -0.55 8.28 7.82 1omcA4 THR 11 HA -0.04 -0.01 0.27 -0.75 4.39 3.86 1omcA4 THR 11 HB -0.02 0.01 0.16 -0.04 4.32 4.43 1omcA4 THR 11 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 1omcA4 SER 12 H -0.41 0.43 0.56 -0.55 8.46 8.50 1omcA4 SER 12 HA -0.09 0.10 0.63 -0.75 4.49 4.38 1omcA4 SER 12 HB2 -0.13 -0.23 0.15 -0.04 3.95 3.69 1omcA4 SER 12 HB3 -0.07 0.03 0.09 -0.04 3.93 3.93 1omcA4 TYR 13 H -0.01 0.22 0.07 -0.55 8.29 8.01 1omcA4 TYR 13 HA 0.02 0.06 0.74 -0.75 4.56 4.63 1omcA4 TYR 13 HB2 0.02 0.04 0.17 -0.04 3.06 3.25 1omcA4 TYR 13 HB3 0.03 0.03 0.26 -0.04 2.98 3.26 1omcA4 TYR 13 HD2 0.04 -0.09 0.05 -0.04 7.15 7.10 1omcA4 TYR 13 HE2 0.04 0.11 -0.02 -0.04 6.85 6.93 1omcA4 ASN 14 H -0.02 0.22 -0.67 -0.55 8.53 7.52 1omcA4 ASN 14 HA 0.05 0.15 0.10 -0.75 4.76 4.30 1omcA4 ASN 14 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 1omcA4 ASN 14 HB3 0.01 -0.03 0.01 -0.04 2.79 2.74 1omcA4 ASN 14 HD21 -0.00 0.01 0.06 -0.04 7.03 7.05 1omcA4 ASN 14 HD22 -0.02 0.05 0.01 -0.04 7.74 7.75 1omcA4 CYS 15 H 0.08 0.41 -0.32 -0.55 8.50 8.13 1omcA4 CYS 15 HA 0.04 0.13 0.57 -0.75 4.58 4.57 1omcA4 CYS 15 HB2 0.11 -0.18 -0.30 -0.04 2.97 2.56 1omcA4 CYS 15 HB3 0.07 0.21 -0.23 -0.04 2.97 2.97 1omcA4 CYS 16 H 0.04 0.63 0.03 -0.55 8.50 8.65 1omcA4 CYS 16 HA 0.04 0.06 0.28 -0.75 4.58 4.21 1omcA4 CYS 16 HB2 0.03 -0.03 0.01 -0.04 2.97 2.94 1omcA4 CYS 16 HB3 0.02 -0.02 -0.03 -0.04 2.97 2.90 1omcA4 ARG 17 H 0.07 0.20 -0.16 -0.55 8.46 8.01 1omcA4 ARG 17 HA 0.06 0.08 0.24 -0.75 4.34 3.96 1omcA4 ARG 17 HB2 0.09 0.43 0.12 -0.04 1.90 2.50 1omcA4 ARG 17 HB3 0.05 -0.08 0.11 -0.04 1.80 1.83 1omcA4 ARG 17 HG2 0.00 -0.00 0.10 -0.04 1.67 1.72 1omcA4 ARG 17 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.51 1omcA4 ARG 17 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1omcA4 ARG 17 HD3 0.03 0.04 -0.00 -0.04 3.22 3.24 1omcA4 SER 18 H 0.12 0.19 -0.18 -0.55 8.46 8.04 1omcA4 SER 18 HA 0.25 0.01 0.36 -0.75 4.49 4.36 1omcA4 SER 18 HB2 0.28 -0.04 -0.13 -0.04 3.95 4.02 1omcA4 SER 18 HB3 0.37 0.06 -0.08 -0.04 3.93 4.24 1omcA4 CYS 19 H 0.29 0.06 0.08 -0.55 8.50 8.38 1omcA4 CYS 19 HA -0.02 0.06 0.18 -0.75 4.58 4.05 1omcA4 CYS 19 HB2 -0.19 0.14 0.12 -0.04 2.97 3.00 1omcA4 CYS 19 HB3 -0.25 -0.07 -0.02 -0.04 2.97 2.59 1omcA4 ASN 20 H -0.22 0.65 0.17 -0.55 8.53 8.58 1omcA4 ASN 20 HA -0.80 0.17 0.59 -0.75 4.76 3.97 1omcA4 ASN 20 HB2 -1.09 0.06 0.05 -0.04 2.88 1.85 1omcA4 ASN 20 HB3 -0.31 0.05 0.13 -0.04 2.79 2.62 1omcA4 ASN 20 HD21 -0.08 0.06 -0.04 -0.04 7.03 6.93 1omcA4 ASN 20 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 1omcA4 TYR 22 H 0.09 0.15 0.05 -0.55 8.29 8.03 1omcA4 TYR 22 HA -0.03 -0.01 0.35 -0.75 4.56 4.11 1omcA4 TYR 22 HB2 -0.02 -0.01 0.06 -0.04 3.06 3.05 1omcA4 TYR 22 HB3 -0.06 -0.05 -0.12 -0.04 2.98 2.72 1omcA4 TYR 22 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.04 1omcA4 TYR 22 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.78 1omcA4 THR 23 H -0.02 0.25 -0.24 -0.55 8.28 7.72 1omcA4 THR 23 HA -0.24 0.13 0.49 -0.75 4.39 4.02 1omcA4 THR 23 HB -0.05 0.03 0.10 -0.04 4.32 4.36 1omcA4 THR 23 HG23 0.12 -0.01 -0.06 -0.04 1.22 1.22 1omcA4 LYS 24 H -0.10 0.20 0.03 -0.55 8.42 7.99 1omcA4 LYS 24 HA -0.10 -0.03 0.23 -0.75 4.32 3.67 1omcA4 LYS 24 HB2 -0.08 0.08 -0.08 -0.04 1.87 1.74 1omcA4 LYS 24 HB3 -0.08 0.17 0.29 -0.04 1.79 2.14 1omcA4 LYS 24 HG2 -0.09 -0.08 -0.00 -0.04 1.46 1.25 1omcA4 LYS 24 HG3 -0.11 0.04 -0.18 -0.04 1.46 1.16 1omcA4 LYS 24 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.56 1omcA4 LYS 24 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.55 1omcA4 LYS 24 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1omcA4 LYS 24 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.81 1omcA4 ARG 25 H -0.10 0.20 -0.10 -0.55 8.46 7.90 1omcA4 ARG 25 HA -0.04 0.22 0.78 -0.75 4.34 4.54 1omcA4 ARG 25 HB2 -0.05 -0.15 -0.06 -0.04 1.90 1.59 1omcA4 ARG 25 HB3 -0.02 0.10 -0.05 -0.04 1.80 1.78 1omcA4 ARG 25 HG2 -0.03 0.09 -0.01 -0.04 1.67 1.68 1omcA4 ARG 25 HG3 -0.05 0.17 -0.20 -0.04 1.67 1.55 1omcA4 ARG 25 HD2 -0.02 -0.06 -0.00 -0.04 3.22 3.09 1omcA4 ARG 25 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.06 1omcA4 CYS 26 H -0.01 0.67 -0.12 -0.55 8.50 8.49 1omcA4 CYS 26 HA 0.03 -0.05 0.26 -0.75 4.58 4.07 1omcA4 CYS 26 HB2 0.03 -0.09 -0.67 -0.04 2.97 2.20 1omcA4 CYS 26 HB3 0.06 0.15 -0.20 -0.04 2.97 2.94 1omcA4 TYR 27 H 0.21 0.69 0.09 -0.55 8.29 8.73 1omcA4 TYR 27 HA 0.03 0.03 0.12 -0.75 4.56 3.99 1omcA4 TYR 27 HB2 0.04 0.11 -0.13 -0.04 3.06 3.05 1omcA4 TYR 27 HB3 0.03 -0.06 0.02 -0.04 2.98 2.92 1omcA4 TYR 27 HD2 0.05 0.06 -0.22 -0.04 7.15 7.01 1omcA4 TYR 27 HE2 0.05 -0.00 -0.06 -0.04 6.85 6.80