============================================================================= 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 18.335 -4.798 10.060 -99.200 -91.000 TYR 20 0.840 12.578 -11.469 -6.644 -99.200 -91.000 TYR 25 0.840 10.524 -7.019 -2.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A17 CYS 1 HA 0.01 0.01 0.09 -0.75 4.58 3.93 1tr6A17 CYS 1 HB2 0.01 -0.07 0.08 -0.04 2.97 2.95 1tr6A17 CYS 1 HB3 0.01 -0.13 -0.14 -0.04 2.97 2.67 1tr6A17 LYS 2 H 0.01 -0.07 -0.10 -0.55 8.42 7.71 1tr6A17 LYS 2 HA 0.00 0.25 0.74 -0.75 4.32 4.56 1tr6A17 LYS 2 HB2 0.00 0.04 -0.04 -0.04 1.87 1.83 1tr6A17 LYS 2 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.84 1tr6A17 LYS 2 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1tr6A17 LYS 2 HG3 -0.01 -0.15 0.10 -0.04 1.46 1.37 1tr6A17 LYS 2 HD2 -0.00 0.10 0.04 -0.04 1.69 1.78 1tr6A17 LYS 2 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1tr6A17 LYS 2 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1tr6A17 LYS 2 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1tr6A17 SER 3 H -0.01 0.04 0.03 -0.55 8.46 7.98 1tr6A17 SER 3 HA -0.00 0.32 0.58 -0.75 4.49 4.63 1tr6A17 SER 3 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 1tr6A17 SER 3 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.93 1tr6A17 GLY 5 H -0.02 -0.23 0.19 -0.55 8.43 7.82 1tr6A17 GLY 5 HA2 -0.08 0.26 0.39 -0.51 4.01 4.06 1tr6A17 GLY 5 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.73 1tr6A17 SER 6 H -0.03 0.15 -0.39 -0.55 8.46 7.65 1tr6A17 SER 6 HA -0.03 0.09 0.43 -0.75 4.49 4.22 1tr6A17 SER 6 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.89 1tr6A17 SER 6 HB3 -0.02 0.08 0.00 -0.04 3.93 3.96 1tr6A17 SER 7 H -0.03 0.08 0.18 -0.55 8.46 8.15 1tr6A17 SER 7 HA -0.05 0.34 0.58 -0.75 4.49 4.61 1tr6A17 SER 7 HB2 -0.03 0.03 0.16 -0.04 3.95 4.07 1tr6A17 SER 7 HB3 -0.03 0.01 0.20 -0.04 3.93 4.07 1tr6A17 CYS 8 H -0.07 0.35 0.13 -0.55 8.50 8.35 1tr6A17 CYS 8 HA -0.04 0.05 0.60 -0.75 4.58 4.43 1tr6A17 CYS 8 HB2 -0.04 0.01 -0.33 -0.04 2.97 2.57 1tr6A17 CYS 8 HB3 -0.06 0.03 -0.22 -0.04 2.97 2.69 1tr6A17 SER 9 H -0.05 0.11 -0.03 -0.55 8.46 7.95 1tr6A17 SER 9 HA -0.07 0.14 0.44 -0.75 4.49 4.24 1tr6A17 SER 9 HB2 -0.03 0.07 0.04 -0.04 3.95 3.99 1tr6A17 SER 9 HB3 -0.03 -0.11 0.15 -0.04 3.93 3.91 1tr6A17 LYS 10 H -0.04 -0.00 0.06 -0.55 8.42 7.88 1tr6A17 LYS 10 HA -0.01 0.35 0.86 -0.75 4.32 4.78 1tr6A17 LYS 10 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.79 1tr6A17 LYS 10 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.79 1tr6A17 LYS 10 HG2 -0.03 -0.00 -0.23 -0.04 1.46 1.15 1tr6A17 LYS 10 HG3 0.00 0.05 0.06 -0.04 1.46 1.53 1tr6A17 LYS 10 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1tr6A17 LYS 10 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1tr6A17 LYS 10 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1tr6A17 LYS 10 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1tr6A17 THR 11 H -0.08 0.07 0.10 -0.55 8.28 7.83 1tr6A17 THR 11 HA -0.26 0.04 0.69 -0.75 4.39 4.11 1tr6A17 THR 11 HB -0.19 0.15 -0.13 -0.04 4.32 4.10 1tr6A17 THR 11 HG23 -0.06 0.00 0.01 -0.04 1.22 1.13 1tr6A17 SER 12 H -0.30 -0.03 0.14 -0.55 8.46 7.72 1tr6A17 SER 12 HA -0.01 0.24 0.68 -0.75 4.49 4.65 1tr6A17 SER 12 HB2 -0.05 -0.08 -0.07 -0.04 3.95 3.71 1tr6A17 SER 12 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1tr6A17 TYR 13 H -0.42 -0.20 0.12 -0.55 8.29 7.24 1tr6A17 TYR 13 HA 0.01 0.08 0.25 -0.75 4.56 4.15 1tr6A17 TYR 13 HB2 0.00 0.19 -0.05 -0.04 3.06 3.16 1tr6A17 TYR 13 HB3 0.00 0.05 0.11 -0.04 2.98 3.10 1tr6A17 TYR 13 HD2 0.00 0.09 -0.23 -0.04 7.15 6.97 1tr6A17 TYR 13 HE2 0.00 0.03 -0.09 -0.04 6.85 6.76 1tr6A17 ASN 14 H 0.02 -0.15 -0.82 -0.55 8.53 7.03 1tr6A17 ASN 14 HA 0.05 0.20 0.51 -0.75 4.76 4.76 1tr6A17 ASN 14 HB2 0.03 0.12 -0.02 -0.04 2.88 2.97 1tr6A17 ASN 14 HB3 0.01 -0.19 0.05 -0.04 2.79 2.61 1tr6A17 ASN 14 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 1tr6A17 ASN 14 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 1tr6A17 CYS 15 H 0.00 -0.00 -0.05 -0.55 8.50 7.90 1tr6A17 CYS 15 HA 0.01 -0.11 0.32 -0.75 4.58 4.05 1tr6A17 CYS 15 HB2 0.00 -0.02 -0.12 -0.04 2.97 2.79 1tr6A17 CYS 15 HB3 0.01 -0.04 -0.08 -0.04 2.97 2.82 1tr6A17 CYS 16 H 0.01 0.10 0.13 -0.55 8.50 8.20 1tr6A17 CYS 16 HA 0.02 0.16 0.41 -0.75 4.58 4.41 1tr6A17 CYS 16 HB2 0.01 -0.06 0.06 -0.04 2.97 2.94 1tr6A17 CYS 16 HB3 0.01 0.00 0.09 -0.04 2.97 3.04 1tr6A17 ARG 17 H 0.02 -0.14 -0.61 -0.55 8.46 7.19 1tr6A17 ARG 17 HA 0.02 0.16 0.60 -0.75 4.34 4.36 1tr6A17 ARG 17 HB2 0.05 -0.05 0.08 -0.04 1.90 1.94 1tr6A17 ARG 17 HB3 0.07 -0.02 0.09 -0.04 1.80 1.90 1tr6A17 ARG 17 HG2 0.02 -0.12 -0.10 -0.04 1.67 1.43 1tr6A17 ARG 17 HG3 0.04 0.19 -0.08 -0.04 1.67 1.77 1tr6A17 ARG 17 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1tr6A17 ARG 17 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1tr6A17 SER 18 H 0.10 0.18 0.14 -0.55 8.46 8.34 1tr6A17 SER 18 HA 0.03 0.15 0.41 -0.75 4.49 4.32 1tr6A17 SER 18 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1tr6A17 SER 18 HB3 -0.01 0.18 -0.15 -0.04 3.93 3.91 1tr6A17 CYS 19 H 0.06 0.25 0.07 -0.55 8.50 8.33 1tr6A17 CYS 19 HA -0.04 0.07 0.65 -0.75 4.58 4.51 1tr6A17 CYS 19 HB2 -0.03 0.21 -0.31 -0.04 2.97 2.80 1tr6A17 CYS 19 HB3 -0.06 0.08 -1.02 -0.04 2.97 1.94 1tr6A17 ASN 20 H -0.31 0.48 0.31 -0.55 8.53 8.46 1tr6A17 ASN 20 HA -0.26 0.12 0.59 -0.75 4.76 4.47 1tr6A17 ASN 20 HB2 -2.19 -0.07 -0.11 -0.04 2.88 0.47 1tr6A17 ASN 20 HB3 -0.74 0.21 0.01 -0.04 2.79 2.23 1tr6A17 ASN 20 HD21 -1.16 0.01 -0.10 -0.04 7.03 5.73 1tr6A17 ASN 20 HD22 -0.95 -0.00 -0.10 -0.04 7.74 6.64 1tr6A17 TYR 22 H -0.26 0.23 0.13 -0.55 8.29 7.85 1tr6A17 TYR 22 HA -0.02 -0.00 0.25 -0.75 4.56 4.04 1tr6A17 TYR 22 HB2 -0.01 0.02 0.15 -0.04 3.06 3.18 1tr6A17 TYR 22 HB3 -0.00 -0.00 0.13 -0.04 2.98 3.06 1tr6A17 TYR 22 HD2 0.00 0.01 -0.00 -0.04 7.15 7.12 1tr6A17 TYR 22 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 1tr6A17 THR 23 H -0.24 -0.06 0.75 -0.55 8.28 8.17 1tr6A17 THR 23 HA -0.09 0.12 0.54 -0.75 4.39 4.21 1tr6A17 THR 23 HB -0.19 0.02 0.05 -0.04 4.32 4.15 1tr6A17 THR 23 HG23 -0.38 -0.01 -0.28 -0.04 1.22 0.51 1tr6A17 LYS 24 H -0.17 -0.29 0.85 -0.55 8.42 8.25 1tr6A17 LYS 24 HA -0.10 0.06 0.17 -0.75 4.32 3.69 1tr6A17 LYS 24 HB2 -0.05 -0.06 0.03 -0.04 1.87 1.76 1tr6A17 LYS 24 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 1tr6A17 LYS 24 HG2 -0.03 -0.04 -0.13 -0.04 1.46 1.22 1tr6A17 LYS 24 HG3 -0.05 -0.06 -0.70 -0.04 1.46 0.61 1tr6A17 LYS 24 HD2 -0.06 0.25 -0.17 -0.04 1.69 1.66 1tr6A17 LYS 24 HD3 -0.04 -0.10 -0.01 -0.04 1.68 1.49 1tr6A17 LYS 24 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.87 1tr6A17 LYS 24 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1tr6A17 ARG 25 H -0.21 0.17 -0.47 -0.55 8.46 7.40 1tr6A17 ARG 25 HA -0.10 0.06 0.51 -0.75 4.34 4.07 1tr6A17 ARG 25 HB2 -0.17 -0.06 -0.09 -0.04 1.90 1.54 1tr6A17 ARG 25 HB3 -0.12 -0.05 0.02 -0.04 1.80 1.61 1tr6A17 ARG 25 HG2 -0.07 0.03 -0.05 -0.04 1.67 1.54 1tr6A17 ARG 25 HG3 -0.08 0.12 -0.27 -0.04 1.67 1.40 1tr6A17 ARG 25 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.10 1tr6A17 ARG 25 HD3 -0.06 -0.03 0.05 -0.04 3.22 3.14 1tr6A17 CYS 26 H -0.10 -0.04 -0.06 -0.55 8.50 7.75 1tr6A17 CYS 26 HA -0.14 0.01 0.89 -0.75 4.58 4.59 1tr6A17 CYS 26 HB2 -0.04 -0.20 0.49 -0.04 2.97 3.19 1tr6A17 CYS 26 HB3 0.00 0.06 0.15 -0.04 2.97 3.14 1tr6A17 TYR 27 H 0.12 0.47 0.17 -0.55 8.29 8.50 1tr6A17 TYR 27 HA -0.05 0.16 0.31 -0.75 4.56 4.23 1tr6A17 TYR 27 HB2 -0.02 -0.06 0.05 -0.04 3.06 2.98 1tr6A17 TYR 27 HB3 -0.02 0.04 0.02 -0.04 2.98 2.99 1tr6A17 TYR 27 HD2 -0.03 -0.00 -0.27 -0.04 7.15 6.81 1tr6A17 TYR 27 HE2 0.02 0.13 -0.30 -0.04 6.85 6.65