============================================================================= 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 16.524 -6.520 7.698 -99.200 -91.000 TYR 20 0.840 12.250 -12.724 -4.792 -99.200 -91.000 TYR 25 0.840 10.124 -6.437 -2.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A1 CYS 1 HA 0.02 -0.05 0.13 -0.75 4.58 3.91 1tr6A1 CYS 1 HB2 0.02 -0.01 -0.06 -0.04 2.97 2.89 1tr6A1 CYS 1 HB3 0.02 0.01 -0.05 -0.04 2.97 2.90 1tr6A1 LYS 2 H 0.01 0.07 0.32 -0.55 8.42 8.27 1tr6A1 LYS 2 HA 0.00 0.15 0.72 -0.75 4.32 4.44 1tr6A1 LYS 2 HB2 0.00 0.00 -0.07 -0.04 1.87 1.76 1tr6A1 LYS 2 HB3 -0.00 -0.18 0.10 -0.04 1.79 1.67 1tr6A1 LYS 2 HG2 0.00 0.11 -0.39 -0.04 1.46 1.15 1tr6A1 LYS 2 HG3 -0.01 -0.10 -0.16 -0.04 1.46 1.16 1tr6A1 LYS 2 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.56 1tr6A1 LYS 2 HD3 0.00 0.27 0.10 -0.04 1.68 2.01 1tr6A1 LYS 2 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.80 1tr6A1 LYS 2 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1tr6A1 SER 3 H 0.00 0.09 0.07 -0.55 8.46 8.08 1tr6A1 SER 3 HA 0.01 0.21 0.32 -0.75 4.49 4.27 1tr6A1 SER 3 HB2 -0.00 -0.09 -0.07 -0.04 3.95 3.75 1tr6A1 SER 3 HB3 0.00 0.11 0.08 -0.04 3.93 4.08 1tr6A1 GLY 5 H 0.00 -0.35 0.23 -0.55 8.43 7.76 1tr6A1 GLY 5 HA2 -0.03 0.24 0.36 -0.51 4.01 4.08 1tr6A1 GLY 5 HA3 -0.01 -0.06 0.27 -0.51 4.01 3.71 1tr6A1 SER 6 H -0.01 0.04 -1.66 -0.55 8.46 6.29 1tr6A1 SER 6 HA -0.01 0.08 0.40 -0.75 4.49 4.20 1tr6A1 SER 6 HB2 -0.00 -0.23 0.06 -0.04 3.95 3.73 1tr6A1 SER 6 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 1tr6A1 SER 7 H -0.02 0.09 0.18 -0.55 8.46 8.16 1tr6A1 SER 7 HA -0.04 0.20 0.68 -0.75 4.49 4.58 1tr6A1 SER 7 HB2 -0.02 -0.11 0.27 -0.04 3.95 4.05 1tr6A1 SER 7 HB3 -0.03 0.10 0.18 -0.04 3.93 4.15 1tr6A1 CYS 8 H -0.05 0.12 0.26 -0.55 8.50 8.28 1tr6A1 CYS 8 HA -0.05 0.04 0.50 -0.75 4.58 4.32 1tr6A1 CYS 8 HB2 -0.06 0.02 0.07 -0.04 2.97 2.96 1tr6A1 CYS 8 HB3 -0.03 -0.01 -0.09 -0.04 2.97 2.80 1tr6A1 SER 9 H -0.10 0.14 -0.06 -0.55 8.46 7.90 1tr6A1 SER 9 HA -0.06 0.17 0.42 -0.75 4.49 4.27 1tr6A1 SER 9 HB2 -0.06 0.28 -0.17 -0.04 3.95 3.97 1tr6A1 SER 9 HB3 -0.09 -0.22 0.08 -0.04 3.93 3.65 1tr6A1 LYS 10 H -0.10 0.03 0.16 -0.55 8.42 7.96 1tr6A1 LYS 10 HA -0.04 0.26 0.83 -0.75 4.32 4.61 1tr6A1 LYS 10 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 1tr6A1 LYS 10 HB3 -0.00 0.06 -0.00 -0.04 1.79 1.81 1tr6A1 LYS 10 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1tr6A1 LYS 10 HG3 -0.01 0.07 -0.06 -0.04 1.46 1.41 1tr6A1 LYS 10 HD2 -0.04 -0.16 -0.41 -0.04 1.69 1.04 1tr6A1 LYS 10 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 1tr6A1 LYS 10 HE2 -0.01 0.03 -0.11 -0.04 2.99 2.87 1tr6A1 LYS 10 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1tr6A1 THR 11 H -0.17 -0.05 0.15 -0.55 8.28 7.67 1tr6A1 THR 11 HA -0.51 0.22 0.59 -0.75 4.39 3.94 1tr6A1 THR 11 HB -0.12 0.05 0.05 -0.04 4.32 4.27 1tr6A1 THR 11 HG23 -0.04 0.01 0.00 -0.04 1.22 1.15 1tr6A1 SER 12 H -0.29 -0.10 -0.19 -0.55 8.46 7.34 1tr6A1 SER 12 HA -0.20 0.11 0.45 -0.75 4.49 4.10 1tr6A1 SER 12 HB2 -0.11 0.09 0.02 -0.04 3.95 3.91 1tr6A1 SER 12 HB3 -0.13 -0.28 0.11 -0.04 3.93 3.60 1tr6A1 TYR 13 H -0.16 0.35 0.21 -0.55 8.29 8.14 1tr6A1 TYR 13 HA 0.00 0.13 0.63 -0.75 4.56 4.57 1tr6A1 TYR 13 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 1tr6A1 TYR 13 HB3 0.00 0.03 0.15 -0.04 2.98 3.12 1tr6A1 TYR 13 HD2 0.00 -0.04 -0.03 -0.04 7.15 7.04 1tr6A1 TYR 13 HE2 -0.00 -0.03 0.02 -0.04 6.85 6.80 1tr6A1 ASN 14 H 0.00 0.02 -0.51 -0.55 8.53 7.50 1tr6A1 ASN 14 HA 0.04 0.18 0.35 -0.75 4.76 4.59 1tr6A1 ASN 14 HB2 -0.00 -0.03 -0.09 -0.04 2.88 2.72 1tr6A1 ASN 14 HB3 0.01 0.08 0.01 -0.04 2.79 2.85 1tr6A1 ASN 14 HD21 0.01 0.08 -0.03 -0.04 7.03 7.05 1tr6A1 ASN 14 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1tr6A1 CYS 15 H 0.07 0.14 -1.03 -0.55 8.50 7.12 1tr6A1 CYS 15 HA 0.03 0.09 0.65 -0.75 4.58 4.60 1tr6A1 CYS 15 HB2 0.07 -0.02 -0.25 -0.04 2.97 2.74 1tr6A1 CYS 15 HB3 0.06 -0.07 -0.11 -0.04 2.97 2.81 1tr6A1 CYS 16 H 0.03 0.23 0.16 -0.55 8.50 8.36 1tr6A1 CYS 16 HA 0.02 0.12 0.38 -0.75 4.58 4.35 1tr6A1 CYS 16 HB2 0.02 -0.05 0.12 -0.04 2.97 3.02 1tr6A1 CYS 16 HB3 0.02 0.01 0.02 -0.04 2.97 2.98 1tr6A1 ARG 17 H 0.04 -0.06 -0.35 -0.55 8.46 7.54 1tr6A1 ARG 17 HA 0.02 0.14 0.61 -0.75 4.34 4.37 1tr6A1 ARG 17 HB2 0.04 -0.01 0.01 -0.04 1.90 1.90 1tr6A1 ARG 17 HB3 0.07 -0.03 0.08 -0.04 1.80 1.89 1tr6A1 ARG 17 HG2 0.09 0.06 -0.03 -0.04 1.67 1.75 1tr6A1 ARG 17 HG3 0.09 -0.05 -0.12 -0.04 1.67 1.55 1tr6A1 ARG 17 HD2 0.00 0.05 -0.02 -0.04 3.22 3.22 1tr6A1 ARG 17 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1tr6A1 SER 18 H 0.11 0.18 0.08 -0.55 8.46 8.29 1tr6A1 SER 18 HA 0.09 0.18 0.34 -0.75 4.49 4.35 1tr6A1 SER 18 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 1tr6A1 SER 18 HB3 0.00 0.26 -0.03 -0.04 3.93 4.12 1tr6A1 CYS 19 H 0.16 0.24 0.11 -0.55 8.50 8.46 1tr6A1 CYS 19 HA 0.02 0.06 0.78 -0.75 4.58 4.68 1tr6A1 CYS 19 HB2 0.04 0.06 0.02 -0.04 2.97 3.05 1tr6A1 CYS 19 HB3 0.09 0.03 0.13 -0.04 2.97 3.18 1tr6A1 ASN 20 H -0.25 0.49 0.24 -0.55 8.53 8.46 1tr6A1 ASN 20 HA -0.44 0.19 0.52 -0.75 4.76 4.28 1tr6A1 ASN 20 HB2 -2.14 -0.01 -0.06 -0.04 2.88 0.62 1tr6A1 ASN 20 HB3 -0.55 0.19 0.01 -0.04 2.79 2.40 1tr6A1 ASN 20 HD21 -0.29 0.09 -0.13 -0.04 7.03 6.66 1tr6A1 ASN 20 HD22 0.03 0.06 -0.12 -0.04 7.74 7.67 1tr6A1 TYR 22 H -0.33 0.10 0.17 -0.55 8.29 7.68 1tr6A1 TYR 22 HA -0.02 0.01 0.31 -0.75 4.56 4.11 1tr6A1 TYR 22 HB2 -0.06 -0.04 -0.07 -0.04 3.06 2.85 1tr6A1 TYR 22 HB3 -0.01 0.03 0.01 -0.04 2.98 2.96 1tr6A1 TYR 22 HD2 0.03 0.01 0.05 -0.04 7.15 7.19 1tr6A1 TYR 22 HE2 0.08 0.01 0.03 -0.04 6.85 6.92 1tr6A1 THR 23 H -0.07 0.03 -0.73 -0.55 8.28 6.96 1tr6A1 THR 23 HA -0.00 0.19 0.72 -0.75 4.39 4.54 1tr6A1 THR 23 HB -0.05 0.04 0.06 -0.04 4.32 4.33 1tr6A1 THR 23 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1tr6A1 LYS 24 H -0.07 0.09 0.55 -0.55 8.42 8.44 1tr6A1 LYS 24 HA -0.07 -0.00 0.14 -0.75 4.32 3.64 1tr6A1 LYS 24 HB2 -0.03 0.15 -0.06 -0.04 1.87 1.90 1tr6A1 LYS 24 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 1tr6A1 LYS 24 HG2 -0.01 -0.02 -0.34 -0.04 1.46 1.05 1tr6A1 LYS 24 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1tr6A1 LYS 24 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.55 1tr6A1 LYS 24 HD3 -0.03 0.01 -0.15 -0.04 1.68 1.46 1tr6A1 LYS 24 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1tr6A1 LYS 24 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 1tr6A1 ARG 25 H -0.12 0.14 -0.44 -0.55 8.46 7.49 1tr6A1 ARG 25 HA -0.06 0.11 0.69 -0.75 4.34 4.32 1tr6A1 ARG 25 HB2 -0.08 -0.11 -0.16 -0.04 1.90 1.51 1tr6A1 ARG 25 HB3 -0.06 0.02 -0.12 -0.04 1.80 1.60 1tr6A1 ARG 25 HG2 -0.04 -0.03 -0.21 -0.04 1.67 1.36 1tr6A1 ARG 25 HG3 -0.04 0.18 -0.39 -0.04 1.67 1.38 1tr6A1 ARG 25 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1tr6A1 ARG 25 HD3 -0.03 0.04 0.02 -0.04 3.22 3.22 1tr6A1 CYS 26 H -0.04 0.28 0.01 -0.55 8.50 8.20 1tr6A1 CYS 26 HA -0.03 -0.04 0.80 -0.75 4.58 4.55 1tr6A1 CYS 26 HB2 0.00 -0.12 0.64 -0.04 2.97 3.45 1tr6A1 CYS 26 HB3 0.04 0.03 0.07 -0.04 2.97 3.07 1tr6A1 TYR 27 H 0.16 0.39 0.13 -0.55 8.29 8.41 1tr6A1 TYR 27 HA 0.00 0.10 0.19 -0.75 4.56 4.09 1tr6A1 TYR 27 HB2 -0.00 -0.02 -0.00 -0.04 3.06 2.99 1tr6A1 TYR 27 HB3 0.01 0.04 0.01 -0.04 2.98 2.99 1tr6A1 TYR 27 HD2 -0.00 -0.01 -0.31 -0.04 7.15 6.79 1tr6A1 TYR 27 HE2 -0.02 0.12 -0.24 -0.04 6.85 6.67