============================================================================= 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 15.741 -5.491 8.052 -99.200 -91.000 TYR 20 0.840 11.992 -11.238 -6.199 -99.200 -91.000 TYR 25 0.840 10.446 -6.583 -2.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A11 CYS 1 HA 0.01 0.02 0.18 -0.75 4.58 4.03 1tr6A11 CYS 1 HB2 0.02 -0.09 0.28 -0.04 2.97 3.14 1tr6A11 CYS 1 HB3 0.02 0.05 0.08 -0.04 2.97 3.07 1tr6A11 LYS 2 H 0.01 0.13 0.01 -0.55 8.42 8.02 1tr6A11 LYS 2 HA 0.00 0.16 0.59 -0.75 4.32 4.31 1tr6A11 LYS 2 HB2 -0.00 -0.04 -0.06 -0.04 1.87 1.73 1tr6A11 LYS 2 HB3 -0.01 -0.11 0.10 -0.04 1.79 1.73 1tr6A11 LYS 2 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1tr6A11 LYS 2 HG3 -0.00 0.04 -0.04 -0.04 1.46 1.42 1tr6A11 LYS 2 HD2 0.01 0.00 -0.34 -0.04 1.69 1.32 1tr6A11 LYS 2 HD3 0.01 0.05 -0.25 -0.04 1.68 1.44 1tr6A11 LYS 2 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.84 1tr6A11 LYS 2 HE3 0.01 0.02 -0.08 -0.04 2.99 2.89 1tr6A11 SER 3 H -0.01 0.07 0.05 -0.55 8.46 8.03 1tr6A11 SER 3 HA -0.00 0.21 0.28 -0.75 4.49 4.22 1tr6A11 SER 3 HB2 -0.01 0.09 0.05 -0.04 3.95 4.04 1tr6A11 SER 3 HB3 -0.01 0.07 0.05 -0.04 3.93 4.01 1tr6A11 GLY 5 H -0.03 -0.23 0.16 -0.55 8.43 7.79 1tr6A11 GLY 5 HA2 -0.08 0.23 0.37 -0.51 4.01 4.02 1tr6A11 GLY 5 HA3 -0.05 -0.04 0.28 -0.51 4.01 3.69 1tr6A11 SER 6 H -0.04 0.19 -0.27 -0.55 8.46 7.80 1tr6A11 SER 6 HA -0.03 0.06 0.41 -0.75 4.49 4.18 1tr6A11 SER 6 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 1tr6A11 SER 6 HB3 -0.03 0.06 -0.05 -0.04 3.93 3.87 1tr6A11 SER 7 H -0.04 0.10 0.20 -0.55 8.46 8.17 1tr6A11 SER 7 HA -0.06 0.30 0.66 -0.75 4.49 4.63 1tr6A11 SER 7 HB2 -0.04 0.06 0.14 -0.04 3.95 4.07 1tr6A11 SER 7 HB3 -0.04 0.01 0.21 -0.04 3.93 4.07 1tr6A11 CYS 8 H -0.08 0.17 0.17 -0.55 8.50 8.20 1tr6A11 CYS 8 HA -0.06 0.09 0.55 -0.75 4.58 4.40 1tr6A11 CYS 8 HB2 -0.09 0.11 -0.08 -0.04 2.97 2.87 1tr6A11 CYS 8 HB3 -0.10 0.00 -0.13 -0.04 2.97 2.70 1tr6A11 SER 9 H -0.05 0.19 -0.03 -0.55 8.46 8.01 1tr6A11 SER 9 HA -0.04 0.23 0.64 -0.75 4.49 4.57 1tr6A11 SER 9 HB2 -0.02 0.04 0.16 -0.04 3.95 4.08 1tr6A11 SER 9 HB3 -0.03 0.08 0.04 -0.04 3.93 3.98 1tr6A11 LYS 10 H -0.07 0.26 -0.80 -0.55 8.42 7.26 1tr6A11 LYS 10 HA -0.06 0.01 0.16 -0.75 4.32 3.68 1tr6A11 LYS 10 HB2 -0.02 0.24 0.02 -0.04 1.87 2.07 1tr6A11 LYS 10 HB3 -0.01 -0.01 0.11 -0.04 1.79 1.84 1tr6A11 LYS 10 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1tr6A11 LYS 10 HG3 -0.03 -0.04 -0.35 -0.04 1.46 1.00 1tr6A11 LYS 10 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 1tr6A11 LYS 10 HD3 -0.00 0.05 -0.10 -0.04 1.68 1.58 1tr6A11 LYS 10 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 1tr6A11 LYS 10 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1tr6A11 THR 11 H -0.08 -0.04 -1.15 -0.55 8.28 6.47 1tr6A11 THR 11 HA -0.22 0.12 0.63 -0.75 4.39 4.17 1tr6A11 THR 11 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 1tr6A11 THR 11 HG23 0.02 0.03 -0.20 -0.04 1.22 1.03 1tr6A11 SER 12 H -0.43 0.21 -0.24 -0.55 8.46 7.45 1tr6A11 SER 12 HA -0.04 0.15 0.54 -0.75 4.49 4.38 1tr6A11 SER 12 HB2 -0.06 0.10 -0.13 -0.04 3.95 3.82 1tr6A11 SER 12 HB3 -0.10 -0.04 0.01 -0.04 3.93 3.76 1tr6A11 TYR 13 H 0.11 0.23 0.00 -0.55 8.29 8.08 1tr6A11 TYR 13 HA 0.02 0.13 0.42 -0.75 4.56 4.36 1tr6A11 TYR 13 HB2 0.01 0.00 0.01 -0.04 3.06 3.04 1tr6A11 TYR 13 HB3 0.01 0.13 0.11 -0.04 2.98 3.18 1tr6A11 TYR 13 HD2 0.01 0.06 0.00 -0.04 7.15 7.18 1tr6A11 TYR 13 HE2 0.01 0.03 -0.01 -0.04 6.85 6.85 1tr6A11 ASN 14 H 0.04 -0.12 -0.84 -0.55 8.53 7.07 1tr6A11 ASN 14 HA 0.05 0.09 0.29 -0.75 4.76 4.43 1tr6A11 ASN 14 HB2 0.01 -0.03 -0.04 -0.04 2.88 2.77 1tr6A11 ASN 14 HB3 0.02 0.02 -0.03 -0.04 2.79 2.76 1tr6A11 ASN 14 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1tr6A11 ASN 14 HD22 0.02 0.04 -0.02 -0.04 7.74 7.75 1tr6A11 CYS 15 H 0.01 0.09 -0.34 -0.55 8.50 7.71 1tr6A11 CYS 15 HA 0.01 -0.08 0.46 -0.75 4.58 4.23 1tr6A11 CYS 15 HB2 0.01 0.01 -0.12 -0.04 2.97 2.83 1tr6A11 CYS 15 HB3 0.02 -0.02 -0.05 -0.04 2.97 2.87 1tr6A11 CYS 16 H 0.02 0.17 0.14 -0.55 8.50 8.29 1tr6A11 CYS 16 HA 0.03 0.12 0.39 -0.75 4.58 4.37 1tr6A11 CYS 16 HB2 0.02 -0.07 0.10 -0.04 2.97 2.98 1tr6A11 CYS 16 HB3 0.02 -0.00 0.02 -0.04 2.97 2.97 1tr6A11 ARG 17 H 0.04 -0.03 -0.32 -0.55 8.46 7.60 1tr6A11 ARG 17 HA 0.03 0.15 0.61 -0.75 4.34 4.38 1tr6A11 ARG 17 HB2 0.09 0.09 0.11 -0.04 1.90 2.15 1tr6A11 ARG 17 HB3 0.08 -0.06 0.08 -0.04 1.80 1.86 1tr6A11 ARG 17 HG2 0.03 0.04 -0.07 -0.04 1.67 1.63 1tr6A11 ARG 17 HG3 0.04 -0.05 -0.09 -0.04 1.67 1.52 1tr6A11 ARG 17 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1tr6A11 ARG 17 HD3 0.06 0.22 -0.04 -0.04 3.22 3.42 1tr6A11 SER 18 H 0.15 0.07 0.12 -0.55 8.46 8.25 1tr6A11 SER 18 HA 0.03 0.20 0.38 -0.75 4.49 4.35 1tr6A11 SER 18 HB2 0.05 -0.09 0.10 -0.04 3.95 3.97 1tr6A11 SER 18 HB3 0.04 0.24 -0.16 -0.04 3.93 4.01 1tr6A11 CYS 19 H -0.00 0.20 0.05 -0.55 8.50 8.20 1tr6A11 CYS 19 HA -0.07 0.13 0.65 -0.75 4.58 4.54 1tr6A11 CYS 19 HB2 -0.12 0.10 0.04 -0.04 2.97 2.95 1tr6A11 CYS 19 HB3 -0.10 -0.05 -0.14 -0.04 2.97 2.65 1tr6A11 ASN 20 H -0.29 0.62 0.26 -0.55 8.53 8.57 1tr6A11 ASN 20 HA -0.26 0.18 0.50 -0.75 4.76 4.42 1tr6A11 ASN 20 HB2 -1.98 -0.02 -0.14 -0.04 2.88 0.70 1tr6A11 ASN 20 HB3 -0.70 0.17 -0.03 -0.04 2.79 2.18 1tr6A11 ASN 20 HD21 -1.01 0.03 -0.13 -0.04 7.03 5.88 1tr6A11 ASN 20 HD22 -1.15 0.00 -0.12 -0.04 7.74 6.42 1tr6A11 TYR 22 H -0.25 0.20 0.11 -0.55 8.29 7.80 1tr6A11 TYR 22 HA -0.02 0.01 0.26 -0.75 4.56 4.06 1tr6A11 TYR 22 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 1tr6A11 TYR 22 HB3 -0.00 0.00 0.12 -0.04 2.98 3.06 1tr6A11 TYR 22 HD2 0.00 0.01 -0.02 -0.04 7.15 7.11 1tr6A11 TYR 22 HE2 0.07 0.02 -0.04 -0.04 6.85 6.85 1tr6A11 THR 23 H -0.29 0.01 0.55 -0.55 8.28 8.00 1tr6A11 THR 23 HA -0.12 0.15 0.58 -0.75 4.39 4.25 1tr6A11 THR 23 HB -0.49 0.02 -0.15 -0.04 4.32 3.66 1tr6A11 THR 23 HG23 -0.16 0.01 0.02 -0.04 1.22 1.05 1tr6A11 LYS 24 H -0.18 -0.24 0.78 -0.55 8.42 8.23 1tr6A11 LYS 24 HA -0.11 0.02 0.38 -0.75 4.32 3.86 1tr6A11 LYS 24 HB2 -0.06 0.03 0.18 -0.04 1.87 1.99 1tr6A11 LYS 24 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.68 1tr6A11 LYS 24 HG2 -0.06 -0.12 -0.72 -0.04 1.46 0.51 1tr6A11 LYS 24 HG3 -0.07 0.13 -0.10 -0.04 1.46 1.38 1tr6A11 LYS 24 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1tr6A11 LYS 24 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 1tr6A11 LYS 24 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1tr6A11 LYS 24 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1tr6A11 ARG 25 H -0.22 0.22 -0.48 -0.55 8.46 7.43 1tr6A11 ARG 25 HA -0.11 0.04 0.58 -0.75 4.34 4.09 1tr6A11 ARG 25 HB2 -0.17 -0.02 -0.10 -0.04 1.90 1.58 1tr6A11 ARG 25 HB3 -0.12 -0.06 -0.03 -0.04 1.80 1.56 1tr6A11 ARG 25 HG2 -0.07 -0.03 -0.06 -0.04 1.67 1.46 1tr6A11 ARG 25 HG3 -0.09 0.12 -0.38 -0.04 1.67 1.28 1tr6A11 ARG 25 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.10 1tr6A11 ARG 25 HD3 -0.06 0.01 0.06 -0.04 3.22 3.18 1tr6A11 CYS 26 H -0.10 0.06 -0.07 -0.55 8.50 7.85 1tr6A11 CYS 26 HA -0.11 0.10 0.89 -0.75 4.58 4.70 1tr6A11 CYS 26 HB2 -0.04 -0.20 0.44 -0.04 2.97 3.12 1tr6A11 CYS 26 HB3 0.00 0.03 0.08 -0.04 2.97 3.04 1tr6A11 TYR 27 H 0.15 0.36 0.16 -0.55 8.29 8.40 1tr6A11 TYR 27 HA -0.05 0.16 0.30 -0.75 4.56 4.22 1tr6A11 TYR 27 HB2 -0.02 -0.12 0.07 -0.04 3.06 2.95 1tr6A11 TYR 27 HB3 -0.01 0.06 0.02 -0.04 2.98 3.02 1tr6A11 TYR 27 HD2 -0.02 0.00 -0.25 -0.04 7.15 6.84 1tr6A11 TYR 27 HE2 0.03 0.10 -0.37 -0.04 6.85 6.57