============================================================================= 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 21.142 -0.883 9.165 -99.200 -91.000 TYR 20 0.840 13.003 -13.686 -5.313 -99.200 -91.000 TYR 25 0.840 9.589 -5.603 -3.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A12 CYS 1 HA 0.01 -0.01 0.19 -0.75 4.58 4.01 1tr6A12 CYS 1 HB2 0.02 -0.19 0.07 -0.04 2.97 2.82 1tr6A12 CYS 1 HB3 0.01 0.10 0.04 -0.04 2.97 3.08 1tr6A12 LYS 2 H 0.02 0.10 0.07 -0.55 8.42 8.05 1tr6A12 LYS 2 HA 0.01 0.15 0.57 -0.75 4.32 4.29 1tr6A12 LYS 2 HB2 0.02 -0.09 0.13 -0.04 1.87 1.88 1tr6A12 LYS 2 HB3 0.02 0.06 0.05 -0.04 1.79 1.87 1tr6A12 LYS 2 HG2 0.03 0.04 0.00 -0.04 1.46 1.49 1tr6A12 LYS 2 HG3 0.02 0.02 -0.15 -0.04 1.46 1.30 1tr6A12 LYS 2 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.58 1tr6A12 LYS 2 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 1tr6A12 LYS 2 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.92 1tr6A12 LYS 2 HE3 0.10 0.15 -0.07 -0.04 2.99 3.13 1tr6A12 SER 3 H 0.01 0.10 0.09 -0.55 8.46 8.11 1tr6A12 SER 3 HA 0.01 0.17 0.21 -0.75 4.49 4.13 1tr6A12 SER 3 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1tr6A12 SER 3 HB3 0.01 0.05 0.05 -0.04 3.93 4.01 1tr6A12 GLY 5 H 0.02 0.02 -0.17 -0.55 8.43 7.75 1tr6A12 GLY 5 HA2 0.03 0.28 0.19 -0.51 4.01 4.00 1tr6A12 GLY 5 HA3 0.03 -0.06 0.13 -0.51 4.01 3.60 1tr6A12 SER 6 H 0.01 0.30 -1.82 -0.55 8.46 6.39 1tr6A12 SER 6 HA 0.00 0.04 0.32 -0.75 4.49 4.10 1tr6A12 SER 6 HB2 0.01 0.05 0.05 -0.04 3.95 4.01 1tr6A12 SER 6 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.84 1tr6A12 SER 7 H -0.00 0.09 0.16 -0.55 8.46 8.16 1tr6A12 SER 7 HA -0.02 0.23 0.67 -0.75 4.49 4.62 1tr6A12 SER 7 HB2 -0.00 -0.09 0.25 -0.04 3.95 4.06 1tr6A12 SER 7 HB3 -0.01 0.07 0.14 -0.04 3.93 4.10 1tr6A12 CYS 8 H -0.04 0.17 0.27 -0.55 8.50 8.36 1tr6A12 CYS 8 HA -0.04 0.14 0.51 -0.75 4.58 4.44 1tr6A12 CYS 8 HB2 -0.05 0.03 -0.10 -0.04 2.97 2.80 1tr6A12 CYS 8 HB3 -0.09 -0.09 -0.09 -0.04 2.97 2.67 1tr6A12 SER 9 H -0.05 0.32 -0.05 -0.55 8.46 8.14 1tr6A12 SER 9 HA -0.06 0.15 0.71 -0.75 4.49 4.54 1tr6A12 SER 9 HB2 -0.03 0.12 -0.08 -0.04 3.95 3.91 1tr6A12 SER 9 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 1tr6A12 LYS 10 H -0.08 0.19 -0.42 -0.55 8.42 7.56 1tr6A12 LYS 10 HA -0.08 0.02 0.27 -0.75 4.32 3.77 1tr6A12 LYS 10 HB2 -0.06 -0.01 -0.14 -0.04 1.87 1.62 1tr6A12 LYS 10 HB3 -0.06 0.21 0.34 -0.04 1.79 2.23 1tr6A12 LYS 10 HG2 -0.08 -0.03 -0.19 -0.04 1.46 1.12 1tr6A12 LYS 10 HG3 -0.07 -0.02 0.01 -0.04 1.46 1.34 1tr6A12 LYS 10 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 1tr6A12 LYS 10 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1tr6A12 LYS 10 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1tr6A12 LYS 10 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.88 1tr6A12 THR 11 H -0.08 0.56 -0.53 -0.55 8.28 7.68 1tr6A12 THR 11 HA -0.21 0.03 0.67 -0.75 4.39 4.12 1tr6A12 THR 11 HB -0.12 0.02 0.02 -0.04 4.32 4.20 1tr6A12 THR 11 HG23 -0.09 0.03 0.03 -0.04 1.22 1.15 1tr6A12 SER 12 H -0.25 -0.07 0.24 -0.55 8.46 7.83 1tr6A12 SER 12 HA 0.06 0.17 0.33 -0.75 4.49 4.30 1tr6A12 SER 12 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 1tr6A12 SER 12 HB3 -0.03 0.11 -0.27 -0.04 3.93 3.71 1tr6A12 TYR 13 H -0.38 -0.17 0.20 -0.55 8.29 7.39 1tr6A12 TYR 13 HA -0.02 0.03 0.33 -0.75 4.56 4.15 1tr6A12 TYR 13 HB2 -0.01 0.18 -0.13 -0.04 3.06 3.05 1tr6A12 TYR 13 HB3 -0.01 0.05 0.16 -0.04 2.98 3.14 1tr6A12 TYR 13 HD2 -0.01 0.03 -0.20 -0.04 7.15 6.93 1tr6A12 TYR 13 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 1tr6A12 ASN 14 H -0.02 -0.17 -0.63 -0.55 8.53 7.16 1tr6A12 ASN 14 HA -0.02 -0.21 0.26 -0.75 4.76 4.03 1tr6A12 ASN 14 HB2 -0.01 -0.11 -0.10 -0.04 2.88 2.62 1tr6A12 ASN 14 HB3 0.02 0.23 0.08 -0.04 2.79 3.08 1tr6A12 ASN 14 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 1tr6A12 ASN 14 HD22 0.01 0.09 0.01 -0.04 7.74 7.81 1tr6A12 CYS 15 H -0.02 -0.12 -0.08 -0.55 8.50 7.74 1tr6A12 CYS 15 HA 0.02 0.05 0.29 -0.75 4.58 4.18 1tr6A12 CYS 15 HB2 -0.02 -0.16 -0.20 -0.04 2.97 2.55 1tr6A12 CYS 15 HB3 0.01 0.09 -0.09 -0.04 2.97 2.94 1tr6A12 CYS 16 H 0.02 0.26 0.08 -0.55 8.50 8.31 1tr6A12 CYS 16 HA 0.02 0.10 0.35 -0.75 4.58 4.29 1tr6A12 CYS 16 HB2 0.02 -0.11 0.04 -0.04 2.97 2.88 1tr6A12 CYS 16 HB3 0.02 0.01 0.02 -0.04 2.97 2.97 1tr6A12 ARG 17 H 0.03 -0.07 -0.55 -0.55 8.46 7.31 1tr6A12 ARG 17 HA 0.05 0.18 0.74 -0.75 4.34 4.56 1tr6A12 ARG 17 HB2 0.10 0.00 0.13 -0.04 1.90 2.09 1tr6A12 ARG 17 HB3 0.14 -0.00 0.09 -0.04 1.80 1.98 1tr6A12 ARG 17 HG2 0.05 0.07 -0.11 -0.04 1.67 1.64 1tr6A12 ARG 17 HG3 0.05 -0.06 -0.15 -0.04 1.67 1.47 1tr6A12 ARG 17 HD2 0.08 0.01 -0.01 -0.04 3.22 3.27 1tr6A12 ARG 17 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 1tr6A12 SER 18 H 0.03 0.03 0.09 -0.55 8.46 8.07 1tr6A12 SER 18 HA -0.05 0.09 0.46 -0.75 4.49 4.23 1tr6A12 SER 18 HB2 -0.06 0.03 0.02 -0.04 3.95 3.90 1tr6A12 SER 18 HB3 0.03 0.23 -0.13 -0.04 3.93 4.01 1tr6A12 CYS 19 H -0.13 0.15 0.11 -0.55 8.50 8.08 1tr6A12 CYS 19 HA -0.22 0.00 0.33 -0.75 4.58 3.94 1tr6A12 CYS 19 HB2 -0.13 0.05 0.05 -0.04 2.97 2.90 1tr6A12 CYS 19 HB3 -0.15 0.04 -0.10 -0.04 2.97 2.72 1tr6A12 ASN 20 H -0.26 0.36 0.02 -0.55 8.53 8.11 1tr6A12 ASN 20 HA -0.32 0.24 0.68 -0.75 4.76 4.60 1tr6A12 ASN 20 HB2 -0.79 0.08 -0.12 -0.04 2.88 2.00 1tr6A12 ASN 20 HB3 -0.18 0.24 0.15 -0.04 2.79 2.96 1tr6A12 ASN 20 HD21 0.41 0.02 -0.00 -0.04 7.03 7.41 1tr6A12 ASN 20 HD22 -0.02 0.11 0.06 -0.04 7.74 7.85 1tr6A12 TYR 22 H -0.30 0.09 0.19 -0.55 8.29 7.72 1tr6A12 TYR 22 HA 0.00 0.01 0.34 -0.75 4.56 4.16 1tr6A12 TYR 22 HB2 0.03 -0.05 -0.05 -0.04 3.06 2.95 1tr6A12 TYR 22 HB3 0.02 0.03 0.01 -0.04 2.98 3.00 1tr6A12 TYR 22 HD2 0.03 0.01 0.05 -0.04 7.15 7.20 1tr6A12 TYR 22 HE2 0.03 0.02 0.03 -0.04 6.85 6.88 1tr6A12 THR 23 H 0.08 0.07 -0.41 -0.55 8.28 7.48 1tr6A12 THR 23 HA 0.06 0.14 0.65 -0.75 4.39 4.49 1tr6A12 THR 23 HB 0.05 0.03 0.10 -0.04 4.32 4.46 1tr6A12 THR 23 HG23 0.13 -0.01 -0.03 -0.04 1.22 1.26 1tr6A12 LYS 24 H -0.03 0.13 0.44 -0.55 8.42 8.41 1tr6A12 LYS 24 HA -0.06 0.01 0.23 -0.75 4.32 3.75 1tr6A12 LYS 24 HB2 -0.01 0.15 -0.15 -0.04 1.87 1.83 1tr6A12 LYS 24 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1tr6A12 LYS 24 HG2 -0.03 -0.05 -0.11 -0.04 1.46 1.23 1tr6A12 LYS 24 HG3 0.01 0.05 -0.39 -0.04 1.46 1.08 1tr6A12 LYS 24 HD2 0.01 0.03 -0.10 -0.04 1.69 1.58 1tr6A12 LYS 24 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1tr6A12 LYS 24 HE2 0.02 0.06 -0.05 -0.04 2.99 2.99 1tr6A12 LYS 24 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1tr6A12 ARG 25 H -0.05 0.25 -0.18 -0.55 8.46 7.92 1tr6A12 ARG 25 HA -0.04 -0.01 0.79 -0.75 4.34 4.32 1tr6A12 ARG 25 HB2 0.01 -0.11 -0.10 -0.04 1.90 1.66 1tr6A12 ARG 25 HB3 0.01 0.08 -0.05 -0.04 1.80 1.79 1tr6A12 ARG 25 HG2 -0.00 -0.01 -0.15 -0.04 1.67 1.46 1tr6A12 ARG 25 HG3 -0.00 0.18 -0.41 -0.04 1.67 1.40 1tr6A12 ARG 25 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 1tr6A12 ARG 25 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1tr6A12 CYS 26 H -0.05 0.45 0.06 -0.55 8.50 8.41 1tr6A12 CYS 26 HA -0.27 0.10 0.64 -0.75 4.58 4.29 1tr6A12 CYS 26 HB2 -0.03 -0.11 0.03 -0.04 2.97 2.82 1tr6A12 CYS 26 HB3 -0.07 -0.06 -0.11 -0.04 2.97 2.69 1tr6A12 TYR 27 H -0.10 0.22 0.09 -0.55 8.29 7.95 1tr6A12 TYR 27 HA 0.01 0.24 0.55 -0.75 4.56 4.61 1tr6A12 TYR 27 HB2 0.00 -0.15 0.15 -0.04 3.06 3.02 1tr6A12 TYR 27 HB3 0.01 0.04 0.07 -0.04 2.98 3.06 1tr6A12 TYR 27 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1tr6A12 TYR 27 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74