============================================================================= 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 20.936 -1.028 9.204 -99.200 -91.000 TYR 20 0.840 12.630 -11.480 -5.492 -99.200 -91.000 TYR 25 0.840 10.372 -6.331 -2.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A9 CYS 1 HA 0.03 -0.00 0.09 -0.75 4.58 3.94 1tr6A9 CYS 1 HB2 0.03 -0.19 0.13 -0.04 2.97 2.89 1tr6A9 CYS 1 HB3 0.02 0.10 0.02 -0.04 2.97 3.07 1tr6A9 LYS 2 H 0.03 0.04 0.04 -0.55 8.42 7.98 1tr6A9 LYS 2 HA 0.02 0.18 0.67 -0.75 4.32 4.43 1tr6A9 LYS 2 HB2 0.03 -0.08 0.01 -0.04 1.87 1.79 1tr6A9 LYS 2 HB3 0.01 -0.02 0.06 -0.04 1.79 1.81 1tr6A9 LYS 2 HG2 0.04 -0.03 -0.07 -0.04 1.46 1.35 1tr6A9 LYS 2 HG3 0.04 0.08 -0.06 -0.04 1.46 1.48 1tr6A9 LYS 2 HD2 0.10 0.02 -0.13 -0.04 1.69 1.64 1tr6A9 LYS 2 HD3 0.05 -0.02 -0.26 -0.04 1.68 1.41 1tr6A9 LYS 2 HE2 0.05 -0.08 -0.38 -0.04 2.99 2.54 1tr6A9 LYS 2 HE3 0.07 -0.17 -0.34 -0.04 2.99 2.51 1tr6A9 SER 3 H 0.01 0.11 0.10 -0.55 8.46 8.12 1tr6A9 SER 3 HA 0.01 0.18 0.23 -0.75 4.49 4.15 1tr6A9 SER 3 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 1tr6A9 SER 3 HB3 0.00 0.08 0.07 -0.04 3.93 4.03 1tr6A9 GLY 5 H -0.01 -0.21 0.13 -0.55 8.43 7.79 1tr6A9 GLY 5 HA2 -0.07 0.18 0.27 -0.51 4.01 3.88 1tr6A9 GLY 5 HA3 -0.04 -0.04 0.19 -0.51 4.01 3.61 1tr6A9 SER 6 H -0.02 0.28 0.01 -0.55 8.46 8.19 1tr6A9 SER 6 HA -0.02 0.07 0.42 -0.75 4.49 4.21 1tr6A9 SER 6 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.90 1tr6A9 SER 6 HB3 -0.01 0.03 0.00 -0.04 3.93 3.92 1tr6A9 SER 7 H -0.03 0.10 0.20 -0.55 8.46 8.18 1tr6A9 SER 7 HA -0.05 0.42 0.62 -0.75 4.49 4.73 1tr6A9 SER 7 HB2 -0.03 0.03 0.23 -0.04 3.95 4.15 1tr6A9 SER 7 HB3 -0.02 -0.09 0.24 -0.04 3.93 4.01 1tr6A9 CYS 8 H -0.07 0.25 -0.08 -0.55 8.50 8.05 1tr6A9 CYS 8 HA -0.05 -0.06 0.75 -0.75 4.58 4.46 1tr6A9 CYS 8 HB2 -0.03 0.02 -0.26 -0.04 2.97 2.66 1tr6A9 CYS 8 HB3 -0.05 0.04 -0.18 -0.04 2.97 2.74 1tr6A9 SER 9 H -0.05 -0.14 0.07 -0.55 8.46 7.80 1tr6A9 SER 9 HA -0.04 0.14 0.52 -0.75 4.49 4.35 1tr6A9 SER 9 HB2 -0.03 -0.12 0.04 -0.04 3.95 3.80 1tr6A9 SER 9 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.90 1tr6A9 LYS 10 H -0.04 0.03 0.16 -0.55 8.42 8.01 1tr6A9 LYS 10 HA -0.04 0.21 0.54 -0.75 4.32 4.29 1tr6A9 LYS 10 HB2 -0.03 -0.03 -0.01 -0.04 1.87 1.76 1tr6A9 LYS 10 HB3 -0.03 0.05 0.16 -0.04 1.79 1.93 1tr6A9 LYS 10 HG2 -0.01 -0.10 -0.54 -0.04 1.46 0.77 1tr6A9 LYS 10 HG3 -0.00 0.00 -0.07 -0.04 1.46 1.35 1tr6A9 LYS 10 HD2 -0.00 0.17 0.22 -0.04 1.69 2.04 1tr6A9 LYS 10 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1tr6A9 LYS 10 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1tr6A9 LYS 10 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1tr6A9 THR 11 H -0.07 -0.27 0.14 -0.55 8.28 7.53 1tr6A9 THR 11 HA -0.14 0.27 0.87 -0.75 4.39 4.63 1tr6A9 THR 11 HB -0.07 -0.09 0.17 -0.04 4.32 4.29 1tr6A9 THR 11 HG23 -0.08 0.02 -0.06 -0.04 1.22 1.07 1tr6A9 SER 12 H -0.10 -0.07 0.18 -0.55 8.46 7.93 1tr6A9 SER 12 HA -0.16 0.11 0.42 -0.75 4.49 4.11 1tr6A9 SER 12 HB2 -0.04 -0.11 0.04 -0.04 3.95 3.80 1tr6A9 SER 12 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 1tr6A9 TYR 13 H 0.02 0.13 0.09 -0.55 8.29 7.98 1tr6A9 TYR 13 HA 0.01 0.13 0.31 -0.75 4.56 4.25 1tr6A9 TYR 13 HB2 0.00 -0.03 0.04 -0.04 3.06 3.04 1tr6A9 TYR 13 HB3 0.00 0.06 0.16 -0.04 2.98 3.16 1tr6A9 TYR 13 HD2 0.00 -0.02 0.03 -0.04 7.15 7.12 1tr6A9 TYR 13 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.79 1tr6A9 ASN 14 H 0.02 0.06 -1.08 -0.55 8.53 6.98 1tr6A9 ASN 14 HA 0.04 -0.17 0.14 -0.75 4.76 4.02 1tr6A9 ASN 14 HB2 0.06 0.26 0.10 -0.04 2.88 3.26 1tr6A9 ASN 14 HB3 0.05 -0.04 -0.08 -0.04 2.79 2.68 1tr6A9 ASN 14 HD21 0.04 -0.13 0.04 -0.04 7.03 6.94 1tr6A9 ASN 14 HD22 0.03 0.07 -0.01 -0.04 7.74 7.79 1tr6A9 CYS 15 H 0.04 0.02 -0.11 -0.55 8.50 7.91 1tr6A9 CYS 15 HA 0.04 -0.11 0.37 -0.75 4.58 4.13 1tr6A9 CYS 15 HB2 0.04 -0.08 0.04 -0.04 2.97 2.94 1tr6A9 CYS 15 HB3 0.03 0.13 0.10 -0.04 2.97 3.19 1tr6A9 CYS 16 H 0.03 0.24 0.14 -0.55 8.50 8.36 1tr6A9 CYS 16 HA 0.02 0.13 0.32 -0.75 4.58 4.29 1tr6A9 CYS 16 HB2 0.02 -0.06 0.06 -0.04 2.97 2.95 1tr6A9 CYS 16 HB3 0.01 0.02 0.05 -0.04 2.97 3.01 1tr6A9 ARG 17 H 0.04 -0.11 -0.72 -0.55 8.46 7.13 1tr6A9 ARG 17 HA 0.02 0.15 0.64 -0.75 4.34 4.40 1tr6A9 ARG 17 HB2 0.10 -0.12 0.13 -0.04 1.90 1.97 1tr6A9 ARG 17 HB3 0.09 -0.05 0.02 -0.04 1.80 1.81 1tr6A9 ARG 17 HG2 0.04 -0.09 -0.07 -0.04 1.67 1.51 1tr6A9 ARG 17 HG3 0.06 0.12 -0.03 -0.04 1.67 1.78 1tr6A9 ARG 17 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1tr6A9 ARG 17 HD3 0.02 0.08 -0.17 -0.04 3.22 3.11 1tr6A9 SER 18 H 0.11 0.05 0.08 -0.55 8.46 8.16 1tr6A9 SER 18 HA 0.06 0.20 0.23 -0.75 4.49 4.22 1tr6A9 SER 18 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 1tr6A9 SER 18 HB3 -0.04 0.29 0.13 -0.04 3.93 4.27 1tr6A9 CYS 19 H 0.11 0.26 0.09 -0.55 8.50 8.42 1tr6A9 CYS 19 HA 0.04 0.05 0.80 -0.75 4.58 4.72 1tr6A9 CYS 19 HB2 0.03 -0.09 -0.03 -0.04 2.97 2.84 1tr6A9 CYS 19 HB3 0.05 0.09 0.11 -0.04 2.97 3.18 1tr6A9 ASN 20 H -0.17 0.42 0.33 -0.55 8.53 8.56 1tr6A9 ASN 20 HA -0.12 0.16 0.58 -0.75 4.76 4.63 1tr6A9 ASN 20 HB2 -1.79 -0.05 -0.28 -0.04 2.88 0.73 1tr6A9 ASN 20 HB3 -0.64 0.17 -0.10 -0.04 2.79 2.18 1tr6A9 ASN 20 HD21 -1.14 0.02 -0.15 -0.04 7.03 5.72 1tr6A9 ASN 20 HD22 -1.31 0.00 -0.16 -0.04 7.74 6.24 1tr6A9 TYR 22 H -0.26 0.21 0.13 -0.55 8.29 7.82 1tr6A9 TYR 22 HA -0.02 -0.01 0.27 -0.75 4.56 4.06 1tr6A9 TYR 22 HB2 -0.01 0.02 0.16 -0.04 3.06 3.18 1tr6A9 TYR 22 HB3 0.00 -0.00 0.13 -0.04 2.98 3.07 1tr6A9 TYR 22 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1tr6A9 TYR 22 HE2 0.08 0.02 -0.04 -0.04 6.85 6.87 1tr6A9 THR 23 H -0.27 0.09 0.46 -0.55 8.28 8.01 1tr6A9 THR 23 HA -0.10 0.16 0.66 -0.75 4.39 4.35 1tr6A9 THR 23 HB -0.42 0.08 -0.10 -0.04 4.32 3.83 1tr6A9 THR 23 HG23 -0.16 0.01 0.02 -0.04 1.22 1.05 1tr6A9 LYS 24 H -0.15 -0.14 0.65 -0.55 8.42 8.23 1tr6A9 LYS 24 HA -0.08 0.03 0.33 -0.75 4.32 3.85 1tr6A9 LYS 24 HB2 -0.05 0.19 0.02 -0.04 1.87 1.98 1tr6A9 LYS 24 HB3 -0.04 -0.06 0.16 -0.04 1.79 1.80 1tr6A9 LYS 24 HG2 -0.04 -0.05 -0.28 -0.04 1.46 1.05 1tr6A9 LYS 24 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.33 1tr6A9 LYS 24 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1tr6A9 LYS 24 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 1tr6A9 LYS 24 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1tr6A9 LYS 24 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1tr6A9 ARG 25 H -0.18 0.29 -0.13 -0.55 8.46 7.88 1tr6A9 ARG 25 HA -0.09 -0.02 0.51 -0.75 4.34 3.98 1tr6A9 ARG 25 HB2 -0.16 -0.05 -0.14 -0.04 1.90 1.51 1tr6A9 ARG 25 HB3 -0.12 -0.03 0.03 -0.04 1.80 1.63 1tr6A9 ARG 25 HG2 -0.06 -0.02 -0.01 -0.04 1.67 1.53 1tr6A9 ARG 25 HG3 -0.08 0.14 -0.44 -0.04 1.67 1.25 1tr6A9 ARG 25 HD2 -0.08 -0.04 0.00 -0.04 3.22 3.07 1tr6A9 ARG 25 HD3 -0.06 0.02 0.06 -0.04 3.22 3.20 1tr6A9 CYS 26 H -0.09 0.05 -0.10 -0.55 8.50 7.81 1tr6A9 CYS 26 HA -0.09 -0.13 0.93 -0.75 4.58 4.54 1tr6A9 CYS 26 HB2 -0.02 -0.31 0.24 -0.04 2.97 2.84 1tr6A9 CYS 26 HB3 0.03 0.03 0.16 -0.04 2.97 3.15 1tr6A9 TYR 27 H 0.15 0.38 0.09 -0.55 8.29 8.37 1tr6A9 TYR 27 HA -0.03 0.23 0.47 -0.75 4.56 4.47 1tr6A9 TYR 27 HB2 -0.01 -0.06 -0.05 -0.04 3.06 2.89 1tr6A9 TYR 27 HB3 -0.01 0.06 -0.03 -0.04 2.98 2.96 1tr6A9 TYR 27 HD2 -0.01 -0.03 -0.40 -0.04 7.15 6.66 1tr6A9 TYR 27 HE2 0.03 0.12 -0.32 -0.04 6.85 6.64