============================================================================= 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 -0.376 5.962 -3.947 -99.200 -91.000 TYR 19 0.840 -11.614 3.217 -2.965 -99.200 -91.000 TYR 24 0.840 -4.272 -1.732 -5.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omcA6 CYS 1 HA 0.01 0.02 0.04 -0.75 4.58 3.90 1omcA6 CYS 1 HB2 0.02 -0.05 -0.41 -0.04 2.97 2.49 1omcA6 CYS 1 HB3 0.01 0.01 -0.11 -0.04 2.97 2.85 1omcA6 LYS 2 H 0.01 0.56 0.29 -0.55 8.42 8.72 1omcA6 LYS 2 HA 0.00 0.06 0.83 -0.75 4.32 4.47 1omcA6 LYS 2 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1omcA6 LYS 2 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 1omcA6 LYS 2 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1omcA6 LYS 2 HG3 -0.00 0.07 0.03 -0.04 1.46 1.52 1omcA6 LYS 2 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1omcA6 LYS 2 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.49 1omcA6 LYS 2 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1omcA6 LYS 2 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.93 1omcA6 SER 3 H 0.01 0.17 0.08 -0.55 8.46 8.17 1omcA6 SER 3 HA 0.02 0.12 0.30 -0.75 4.49 4.17 1omcA6 SER 3 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1omcA6 SER 3 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 1omcA6 GLY 5 H 0.03 0.51 0.12 -0.55 8.43 8.54 1omcA6 GLY 5 HA2 0.02 -0.04 0.30 -0.51 4.01 3.79 1omcA6 GLY 5 HA3 0.02 -0.10 0.04 -0.51 4.01 3.46 1omcA6 SER 6 H 0.01 0.64 0.40 -0.55 8.46 8.96 1omcA6 SER 6 HA -0.00 -0.03 0.45 -0.75 4.49 4.15 1omcA6 SER 6 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 1omcA6 SER 6 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.86 1omcA6 SER 7 H -0.01 0.07 0.22 -0.55 8.46 8.19 1omcA6 SER 7 HA -0.02 0.27 0.48 -0.75 4.49 4.47 1omcA6 SER 7 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 1omcA6 SER 7 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 1omcA6 CYS 8 H -0.04 0.91 0.50 -0.55 8.50 9.33 1omcA6 CYS 8 HA -0.05 0.05 0.80 -0.75 4.58 4.62 1omcA6 CYS 8 HB2 -0.07 0.11 0.01 -0.04 2.97 2.98 1omcA6 CYS 8 HB3 -0.04 0.04 -0.23 -0.04 2.97 2.70 1omcA6 SER 9 H -0.09 0.16 0.10 -0.55 8.46 8.09 1omcA6 SER 9 HA -0.11 0.21 0.52 -0.75 4.49 4.35 1omcA6 SER 9 HB2 -0.08 0.09 0.02 -0.04 3.95 3.94 1omcA6 SER 9 HB3 -0.12 -0.01 -0.05 -0.04 3.93 3.70 1omcA6 THR 11 H -0.22 0.15 0.06 -0.55 8.28 7.73 1omcA6 THR 11 HA -0.19 -0.01 0.30 -0.75 4.39 3.73 1omcA6 THR 11 HB -0.08 0.01 0.02 -0.04 4.32 4.23 1omcA6 THR 11 HG23 -0.08 0.00 0.05 -0.04 1.22 1.15 1omcA6 SER 12 H -0.30 0.31 -1.68 -0.55 8.46 6.24 1omcA6 SER 12 HA -0.09 0.16 0.81 -0.75 4.49 4.61 1omcA6 SER 12 HB2 -0.09 -0.03 -0.10 -0.04 3.95 3.68 1omcA6 SER 12 HB3 -0.09 -0.04 0.21 -0.04 3.93 3.97 1omcA6 TYR 13 H -0.07 0.22 -0.08 -0.55 8.29 7.81 1omcA6 TYR 13 HA -0.05 0.07 0.48 -0.75 4.56 4.31 1omcA6 TYR 13 HB2 -0.02 0.05 0.13 -0.04 3.06 3.18 1omcA6 TYR 13 HB3 -0.02 -0.02 0.23 -0.04 2.98 3.13 1omcA6 TYR 13 HD2 -0.05 -0.13 0.03 -0.04 7.15 6.96 1omcA6 TYR 13 HE2 -0.06 0.11 -0.06 -0.04 6.85 6.80 1omcA6 ASN 14 H 0.01 0.39 -0.67 -0.55 8.53 7.71 1omcA6 ASN 14 HA 0.04 0.16 0.22 -0.75 4.76 4.43 1omcA6 ASN 14 HB2 0.01 0.04 0.10 -0.04 2.88 3.00 1omcA6 ASN 14 HB3 0.02 -0.02 -0.04 -0.04 2.79 2.70 1omcA6 ASN 14 HD21 -0.00 -0.00 0.07 -0.04 7.03 7.05 1omcA6 ASN 14 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1omcA6 CYS 15 H 0.06 0.46 -0.27 -0.55 8.50 8.19 1omcA6 CYS 15 HA 0.02 0.11 0.82 -0.75 4.58 4.78 1omcA6 CYS 15 HB2 0.04 -0.13 -0.46 -0.04 2.97 2.38 1omcA6 CYS 15 HB3 0.02 0.12 -0.07 -0.04 2.97 3.00 1omcA6 CYS 16 H 0.02 0.63 0.18 -0.55 8.50 8.78 1omcA6 CYS 16 HA 0.02 0.10 0.66 -0.75 4.58 4.61 1omcA6 CYS 16 HB2 0.02 0.01 0.12 -0.04 2.97 3.08 1omcA6 CYS 16 HB3 0.03 -0.00 -0.04 -0.04 2.97 2.91 1omcA6 ARG 17 H 0.05 0.16 -0.03 -0.55 8.46 8.09 1omcA6 ARG 17 HA 0.07 0.15 0.59 -0.75 4.34 4.41 1omcA6 ARG 17 HB2 0.10 0.19 0.01 -0.04 1.90 2.16 1omcA6 ARG 17 HB3 0.18 -0.07 -0.06 -0.04 1.80 1.81 1omcA6 ARG 17 HG2 0.05 0.01 -0.21 -0.04 1.67 1.48 1omcA6 ARG 17 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.63 1omcA6 ARG 17 HD2 0.05 0.18 0.22 -0.04 3.22 3.62 1omcA6 ARG 17 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 1omcA6 SER 18 H 0.14 0.12 0.03 -0.55 8.46 8.20 1omcA6 SER 18 HA 0.03 0.05 0.08 -0.75 4.49 3.90 1omcA6 SER 18 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 1omcA6 SER 18 HB3 0.14 -0.02 -0.00 -0.04 3.93 4.00 1omcA6 CYS 19 H 0.22 0.07 0.02 -0.55 8.50 8.26 1omcA6 CYS 19 HA -0.11 0.06 0.15 -0.75 4.58 3.92 1omcA6 CYS 19 HB2 0.03 0.00 -0.03 -0.04 2.97 2.93 1omcA6 CYS 19 HB3 0.10 -0.04 -0.03 -0.04 2.97 2.96 1omcA6 ASN 20 H -0.22 0.67 0.08 -0.55 8.53 8.51 1omcA6 ASN 20 HA -0.26 0.19 0.65 -0.75 4.76 4.58 1omcA6 ASN 20 HB2 -0.51 0.09 0.04 -0.04 2.88 2.46 1omcA6 ASN 20 HB3 -0.08 0.03 0.12 -0.04 2.79 2.81 1omcA6 ASN 20 HD21 0.12 0.02 -0.11 -0.04 7.03 7.02 1omcA6 ASN 20 HD22 0.26 0.05 -0.11 -0.04 7.74 7.90 1omcA6 TYR 22 H -0.21 0.15 0.09 -0.55 8.29 7.78 1omcA6 TYR 22 HA 0.02 -0.00 0.32 -0.75 4.56 4.14 1omcA6 TYR 22 HB2 0.05 -0.03 -0.00 -0.04 3.06 3.03 1omcA6 TYR 22 HB3 0.03 0.02 0.04 -0.04 2.98 3.03 1omcA6 TYR 22 HD2 0.05 0.00 0.06 -0.04 7.15 7.22 1omcA6 TYR 22 HE2 0.04 0.01 0.03 -0.04 6.85 6.88 1omcA6 THR 23 H 0.07 0.19 -0.35 -0.55 8.28 7.63 1omcA6 THR 23 HA 0.05 0.20 0.74 -0.75 4.39 4.63 1omcA6 THR 23 HB 0.04 0.04 0.08 -0.04 4.32 4.43 1omcA6 THR 23 HG23 0.08 -0.00 -0.09 -0.04 1.22 1.16 1omcA6 LYS 24 H -0.03 0.21 0.31 -0.55 8.42 8.37 1omcA6 LYS 24 HA -0.06 0.02 0.29 -0.75 4.32 3.82 1omcA6 LYS 24 HB2 -0.02 0.15 0.10 -0.04 1.87 2.05 1omcA6 LYS 24 HB3 -0.04 0.02 0.25 -0.04 1.79 1.98 1omcA6 LYS 24 HG2 -0.03 -0.04 -0.20 -0.04 1.46 1.14 1omcA6 LYS 24 HG3 -0.03 -0.00 -0.08 -0.04 1.46 1.31 1omcA6 LYS 24 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.60 1omcA6 LYS 24 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 1omcA6 LYS 24 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 1omcA6 LYS 24 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.81 1omcA6 ARG 25 H -0.03 0.05 -0.23 -0.55 8.46 7.70 1omcA6 ARG 25 HA -0.02 0.31 0.58 -0.75 4.34 4.45 1omcA6 ARG 25 HB2 0.01 -0.13 -0.11 -0.04 1.90 1.63 1omcA6 ARG 25 HB3 0.01 0.05 -0.18 -0.04 1.80 1.63 1omcA6 ARG 25 HG2 0.00 0.18 -0.14 -0.04 1.67 1.67 1omcA6 ARG 25 HG3 0.00 0.07 -0.28 -0.04 1.67 1.42 1omcA6 ARG 25 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1omcA6 ARG 25 HD3 0.02 -0.10 -0.04 -0.04 3.22 3.07 1omcA6 CYS 26 H -0.02 0.53 0.02 -0.55 8.50 8.48 1omcA6 CYS 26 HA -0.09 -0.02 0.25 -0.75 4.58 3.96 1omcA6 CYS 26 HB2 0.01 -0.10 -0.56 -0.04 2.97 2.27 1omcA6 CYS 26 HB3 0.01 0.19 -0.18 -0.04 2.97 2.95 1omcA6 TYR 27 H -0.14 0.65 0.00 -0.55 8.29 8.25 1omcA6 TYR 27 HA 0.03 0.03 0.06 -0.75 4.56 3.93 1omcA6 TYR 27 HB2 0.02 -0.00 -0.33 -0.04 3.06 2.71 1omcA6 TYR 27 HB3 0.02 -0.05 -0.04 -0.04 2.98 2.86 1omcA6 TYR 27 HD2 0.02 -0.08 -0.07 -0.04 7.15 6.98 1omcA6 TYR 27 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.75