============================================================================= 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 12 0.840 22.369 0.404 7.645 -99.200 -91.000 TYR 20 0.840 11.820 -13.183 -5.587 -99.200 -91.000 TYR 25 0.840 9.929 -6.290 -3.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A16 CYS 1 HA 0.03 0.04 0.24 -0.75 4.58 4.13 1tr6A16 CYS 1 HB2 0.02 -0.20 0.08 -0.04 2.97 2.83 1tr6A16 CYS 1 HB3 0.02 0.06 -0.01 -0.04 2.97 3.01 1tr6A16 LYS 2 H 0.04 0.19 -0.03 -0.55 8.42 8.07 1tr6A16 LYS 2 HA 0.02 0.12 0.48 -0.75 4.32 4.19 1tr6A16 LYS 2 HB2 0.04 -0.10 0.03 -0.04 1.87 1.80 1tr6A16 LYS 2 HB3 0.04 -0.00 0.09 -0.04 1.79 1.88 1tr6A16 LYS 2 HG2 0.09 0.00 -0.08 -0.04 1.46 1.43 1tr6A16 LYS 2 HG3 0.12 -0.09 0.01 -0.04 1.46 1.46 1tr6A16 LYS 2 HD2 0.03 0.11 -0.10 -0.04 1.69 1.69 1tr6A16 LYS 2 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 1tr6A16 LYS 2 HE2 0.09 -0.01 0.01 -0.04 2.99 3.04 1tr6A16 LYS 2 HE3 0.04 -0.05 0.06 -0.04 2.99 2.99 1tr6A16 SER 3 H 0.02 0.09 0.11 -0.55 8.46 8.13 1tr6A16 SER 3 HA 0.01 0.22 0.24 -0.75 4.49 4.21 1tr6A16 SER 3 HB2 0.01 -0.10 -0.01 -0.04 3.95 3.81 1tr6A16 SER 3 HB3 0.01 0.10 0.07 -0.04 3.93 4.07 1tr6A16 GLY 5 H 0.00 -0.43 0.16 -0.55 8.43 7.62 1tr6A16 GLY 5 HA2 -0.02 0.19 0.25 -0.51 4.01 3.92 1tr6A16 GLY 5 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.61 1tr6A16 SER 6 H -0.00 0.07 -1.52 -0.55 8.46 6.46 1tr6A16 SER 6 HA -0.00 0.04 0.35 -0.75 4.49 4.12 1tr6A16 SER 6 HB2 0.00 -0.05 0.12 -0.04 3.95 3.99 1tr6A16 SER 6 HB3 0.01 0.07 -0.04 -0.04 3.93 3.93 1tr6A16 SER 7 H -0.01 0.10 0.21 -0.55 8.46 8.22 1tr6A16 SER 7 HA -0.03 0.23 0.71 -0.75 4.49 4.65 1tr6A16 SER 7 HB2 -0.02 0.04 0.18 -0.04 3.95 4.11 1tr6A16 SER 7 HB3 -0.01 0.02 0.20 -0.04 3.93 4.09 1tr6A16 CYS 8 H -0.05 0.26 0.33 -0.55 8.50 8.49 1tr6A16 CYS 8 HA -0.03 0.16 0.92 -0.75 4.58 4.87 1tr6A16 CYS 8 HB2 -0.06 0.04 -0.15 -0.04 2.97 2.76 1tr6A16 CYS 8 HB3 -0.03 -0.02 -0.03 -0.04 2.97 2.86 1tr6A16 SER 9 H -0.04 0.29 0.12 -0.55 8.46 8.29 1tr6A16 SER 9 HA -0.05 0.10 0.79 -0.75 4.49 4.57 1tr6A16 SER 9 HB2 -0.03 0.02 0.18 -0.04 3.95 4.08 1tr6A16 SER 9 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 1tr6A16 LYS 10 H -0.06 0.22 -0.01 -0.55 8.42 8.02 1tr6A16 LYS 10 HA -0.05 0.02 0.27 -0.75 4.32 3.81 1tr6A16 LYS 10 HB2 -0.04 0.20 -0.08 -0.04 1.87 1.91 1tr6A16 LYS 10 HB3 -0.04 0.00 0.16 -0.04 1.79 1.87 1tr6A16 LYS 10 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.37 1tr6A16 LYS 10 HG3 -0.03 0.01 0.01 -0.04 1.46 1.40 1tr6A16 LYS 10 HD2 -0.04 -0.08 -0.08 -0.04 1.69 1.45 1tr6A16 LYS 10 HD3 -0.03 0.06 -0.33 -0.04 1.68 1.34 1tr6A16 LYS 10 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 1tr6A16 LYS 10 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1tr6A16 THR 11 H -0.07 -0.03 -1.05 -0.55 8.28 6.58 1tr6A16 THR 11 HA -0.13 0.13 0.70 -0.75 4.39 4.33 1tr6A16 THR 11 HB -0.13 -0.02 -0.02 -0.04 4.32 4.11 1tr6A16 THR 11 HG23 -0.06 0.05 -0.17 -0.04 1.22 1.00 1tr6A16 SER 12 H -0.20 0.36 0.03 -0.55 8.46 8.10 1tr6A16 SER 12 HA -0.17 0.07 0.54 -0.75 4.49 4.18 1tr6A16 SER 12 HB2 -0.06 0.07 -0.22 -0.04 3.95 3.70 1tr6A16 SER 12 HB3 -0.06 0.05 -0.12 -0.04 3.93 3.75 1tr6A16 TYR 13 H 0.04 0.09 0.09 -0.55 8.29 7.95 1tr6A16 TYR 13 HA -0.00 0.17 0.60 -0.75 4.56 4.58 1tr6A16 TYR 13 HB2 -0.00 -0.08 0.12 -0.04 3.06 3.05 1tr6A16 TYR 13 HB3 -0.00 0.09 0.02 -0.04 2.98 3.04 1tr6A16 TYR 13 HD2 -0.00 -0.00 0.01 -0.04 7.15 7.12 1tr6A16 TYR 13 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.79 1tr6A16 ASN 14 H 0.14 -0.06 -0.04 -0.55 8.53 8.02 1tr6A16 ASN 14 HA 0.04 0.12 0.33 -0.75 4.76 4.48 1tr6A16 ASN 14 HB2 0.04 0.07 0.07 -0.04 2.88 3.02 1tr6A16 ASN 14 HB3 0.05 0.24 0.07 -0.04 2.79 3.11 1tr6A16 ASN 14 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 1tr6A16 ASN 14 HD22 0.03 0.04 -0.03 -0.04 7.74 7.75 1tr6A16 CYS 15 H 0.03 0.07 0.00 -0.55 8.50 8.05 1tr6A16 CYS 15 HA 0.03 -0.00 0.54 -0.75 4.58 4.40 1tr6A16 CYS 15 HB2 0.02 -0.04 -0.14 -0.04 2.97 2.77 1tr6A16 CYS 15 HB3 0.03 -0.03 -0.18 -0.04 2.97 2.75 1tr6A16 CYS 16 H 0.03 0.45 0.16 -0.55 8.50 8.58 1tr6A16 CYS 16 HA 0.02 0.09 0.34 -0.75 4.58 4.28 1tr6A16 CYS 16 HB2 0.03 -0.07 0.01 -0.04 2.97 2.90 1tr6A16 CYS 16 HB3 0.02 -0.00 0.06 -0.04 2.97 3.01 1tr6A16 ARG 17 H 0.04 -0.12 -0.79 -0.55 8.46 7.04 1tr6A16 ARG 17 HA 0.05 0.20 0.70 -0.75 4.34 4.53 1tr6A16 ARG 17 HB2 0.09 0.02 -0.04 -0.04 1.90 1.93 1tr6A16 ARG 17 HB3 0.15 -0.06 0.08 -0.04 1.80 1.93 1tr6A16 ARG 17 HG2 0.05 -0.08 -0.32 -0.04 1.67 1.27 1tr6A16 ARG 17 HG3 0.07 0.05 -0.10 -0.04 1.67 1.65 1tr6A16 ARG 17 HD2 0.03 0.18 -0.08 -0.04 3.22 3.31 1tr6A16 ARG 17 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.11 1tr6A16 SER 18 H 0.14 0.09 0.05 -0.55 8.46 8.19 1tr6A16 SER 18 HA 0.04 0.03 0.40 -0.75 4.49 4.20 1tr6A16 SER 18 HB2 0.07 0.02 -0.04 -0.04 3.95 3.96 1tr6A16 SER 18 HB3 0.07 0.27 -0.09 -0.04 3.93 4.13 1tr6A16 CYS 19 H -0.02 0.15 0.05 -0.55 8.50 8.13 1tr6A16 CYS 19 HA -0.13 -0.01 0.15 -0.75 4.58 3.82 1tr6A16 CYS 19 HB2 -0.07 -0.01 0.10 -0.04 2.97 2.95 1tr6A16 CYS 19 HB3 -0.09 0.29 -0.02 -0.04 2.97 3.10 1tr6A16 ASN 20 H -0.41 0.37 0.04 -0.55 8.53 7.99 1tr6A16 ASN 20 HA -0.58 0.17 0.40 -0.75 4.76 3.99 1tr6A16 ASN 20 HB2 -2.03 0.02 0.09 -0.04 2.88 0.93 1tr6A16 ASN 20 HB3 -0.51 0.23 0.11 -0.04 2.79 2.58 1tr6A16 ASN 20 HD21 0.17 0.04 -0.13 -0.04 7.03 7.07 1tr6A16 ASN 20 HD22 -0.12 0.09 -0.11 -0.04 7.74 7.56 1tr6A16 TYR 22 H -0.30 0.15 0.17 -0.55 8.29 7.75 1tr6A16 TYR 22 HA -0.01 0.01 0.30 -0.75 4.56 4.11 1tr6A16 TYR 22 HB2 -0.00 -0.02 -0.09 -0.04 3.06 2.92 1tr6A16 TYR 22 HB3 0.01 0.03 0.05 -0.04 2.98 3.03 1tr6A16 TYR 22 HD2 0.05 0.01 0.06 -0.04 7.15 7.22 1tr6A16 TYR 22 HE2 0.05 0.01 0.03 -0.04 6.85 6.90 1tr6A16 THR 23 H -0.06 0.16 -0.41 -0.55 8.28 7.42 1tr6A16 THR 23 HA 0.01 0.17 0.71 -0.75 4.39 4.53 1tr6A16 THR 23 HB -0.02 0.03 0.09 -0.04 4.32 4.37 1tr6A16 THR 23 HG23 0.04 -0.01 -0.23 -0.04 1.22 0.98 1tr6A16 LYS 24 H -0.07 0.02 0.55 -0.55 8.42 8.37 1tr6A16 LYS 24 HA -0.08 0.03 0.21 -0.75 4.32 3.72 1tr6A16 LYS 24 HB2 -0.04 -0.05 -0.01 -0.04 1.87 1.73 1tr6A16 LYS 24 HB3 -0.03 -0.04 -0.08 -0.04 1.79 1.61 1tr6A16 LYS 24 HG2 -0.02 -0.04 -0.67 -0.04 1.46 0.69 1tr6A16 LYS 24 HG3 -0.03 0.07 -0.10 -0.04 1.46 1.37 1tr6A16 LYS 24 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 1tr6A16 LYS 24 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.49 1tr6A16 LYS 24 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1tr6A16 LYS 24 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1tr6A16 ARG 25 H -0.13 0.20 -0.54 -0.55 8.46 7.43 1tr6A16 ARG 25 HA -0.07 0.12 0.63 -0.75 4.34 4.27 1tr6A16 ARG 25 HB2 -0.07 -0.08 -0.10 -0.04 1.90 1.62 1tr6A16 ARG 25 HB3 -0.05 0.04 -0.14 -0.04 1.80 1.61 1tr6A16 ARG 25 HG2 -0.03 -0.02 -0.06 -0.04 1.67 1.52 1tr6A16 ARG 25 HG3 -0.03 0.14 -0.33 -0.04 1.67 1.41 1tr6A16 ARG 25 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1tr6A16 ARG 25 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1tr6A16 CYS 26 H -0.06 0.47 0.00 -0.55 8.50 8.36 1tr6A16 CYS 26 HA -0.17 -0.05 0.28 -0.75 4.58 3.89 1tr6A16 CYS 26 HB2 -0.02 -0.04 0.24 -0.04 2.97 3.11 1tr6A16 CYS 26 HB3 0.01 -0.02 -0.24 -0.04 2.97 2.68 1tr6A16 TYR 27 H -0.09 0.45 0.17 -0.55 8.29 8.27 1tr6A16 TYR 27 HA 0.00 0.14 0.21 -0.75 4.56 4.15 1tr6A16 TYR 27 HB2 -0.01 -0.13 0.14 -0.04 3.06 3.01 1tr6A16 TYR 27 HB3 0.00 0.05 0.07 -0.04 2.98 3.06 1tr6A16 TYR 27 HD2 -0.01 0.01 0.02 -0.04 7.15 7.14 1tr6A16 TYR 27 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74