============================================================================= 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 17.005 -5.689 8.184 -99.200 -91.000 TYR 20 0.840 13.034 -13.345 -5.115 -99.200 -91.000 TYR 25 0.840 10.535 -6.633 -1.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A13 CYS 1 HA 0.02 0.03 0.21 -0.75 4.58 4.08 1tr6A13 CYS 1 HB2 0.02 -0.23 0.07 -0.04 2.97 2.80 1tr6A13 CYS 1 HB3 0.02 0.08 0.00 -0.04 2.97 3.04 1tr6A13 LYS 2 H 0.02 0.10 -0.18 -0.55 8.42 7.80 1tr6A13 LYS 2 HA 0.01 0.17 0.53 -0.75 4.32 4.28 1tr6A13 LYS 2 HB2 0.01 -0.07 -0.03 -0.04 1.87 1.74 1tr6A13 LYS 2 HB3 0.01 -0.10 0.11 -0.04 1.79 1.76 1tr6A13 LYS 2 HG2 0.01 0.07 -0.05 -0.04 1.46 1.45 1tr6A13 LYS 2 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 1tr6A13 LYS 2 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1tr6A13 LYS 2 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1tr6A13 LYS 2 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.93 1tr6A13 LYS 2 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 1tr6A13 SER 3 H 0.01 0.10 0.06 -0.55 8.46 8.08 1tr6A13 SER 3 HA 0.01 0.20 0.25 -0.75 4.49 4.21 1tr6A13 SER 3 HB2 0.01 0.09 0.06 -0.04 3.95 4.06 1tr6A13 SER 3 HB3 0.01 0.08 0.07 -0.04 3.93 4.04 1tr6A13 GLY 5 H 0.01 -0.32 0.18 -0.55 8.43 7.75 1tr6A13 GLY 5 HA2 -0.02 0.23 0.34 -0.51 4.01 4.06 1tr6A13 GLY 5 HA3 -0.00 -0.03 0.24 -0.51 4.01 3.70 1tr6A13 SER 6 H 0.00 0.04 -0.15 -0.55 8.46 7.81 1tr6A13 SER 6 HA -0.01 0.07 0.41 -0.75 4.49 4.21 1tr6A13 SER 6 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 1tr6A13 SER 6 HB3 -0.01 0.09 -0.06 -0.04 3.93 3.91 1tr6A13 SER 7 H -0.02 0.09 0.19 -0.55 8.46 8.19 1tr6A13 SER 7 HA -0.03 0.24 0.67 -0.75 4.49 4.61 1tr6A13 SER 7 HB2 -0.02 -0.09 0.25 -0.04 3.95 4.05 1tr6A13 SER 7 HB3 -0.02 0.07 0.15 -0.04 3.93 4.09 1tr6A13 CYS 8 H -0.05 0.21 0.21 -0.55 8.50 8.32 1tr6A13 CYS 8 HA -0.05 0.14 0.57 -0.75 4.58 4.49 1tr6A13 CYS 8 HB2 -0.08 -0.04 -0.03 -0.04 2.97 2.78 1tr6A13 CYS 8 HB3 -0.04 0.05 -0.32 -0.04 2.97 2.62 1tr6A13 SER 9 H -0.08 0.29 0.04 -0.55 8.46 8.16 1tr6A13 SER 9 HA -0.08 0.08 0.31 -0.75 4.49 4.05 1tr6A13 SER 9 HB2 -0.08 -0.05 -0.01 -0.04 3.95 3.77 1tr6A13 SER 9 HB3 -0.08 0.14 -0.22 -0.04 3.93 3.73 1tr6A13 LYS 10 H -0.07 0.15 0.08 -0.55 8.42 8.03 1tr6A13 LYS 10 HA -0.03 0.05 0.38 -0.75 4.32 3.96 1tr6A13 LYS 10 HB2 -0.04 0.08 -0.04 -0.04 1.87 1.82 1tr6A13 LYS 10 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 1tr6A13 LYS 10 HG2 -0.05 -0.06 -0.11 -0.04 1.46 1.19 1tr6A13 LYS 10 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 1tr6A13 LYS 10 HD2 -0.01 0.03 0.03 -0.04 1.69 1.69 1tr6A13 LYS 10 HD3 -0.03 -0.01 0.09 -0.04 1.68 1.68 1tr6A13 LYS 10 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 1tr6A13 LYS 10 HE3 -0.06 -0.01 0.00 -0.04 2.99 2.88 1tr6A13 THR 11 H -0.04 0.16 0.21 -0.55 8.28 8.06 1tr6A13 THR 11 HA 0.06 0.10 0.63 -0.75 4.39 4.43 1tr6A13 THR 11 HB 0.01 0.01 0.24 -0.04 4.32 4.55 1tr6A13 THR 11 HG23 0.12 0.00 0.02 -0.04 1.22 1.32 1tr6A13 SER 12 H -0.86 0.47 -0.13 -0.55 8.46 7.40 1tr6A13 SER 12 HA -0.15 0.07 0.52 -0.75 4.49 4.18 1tr6A13 SER 12 HB2 -0.22 -0.07 -0.18 -0.04 3.95 3.43 1tr6A13 SER 12 HB3 -0.13 -0.05 -0.09 -0.04 3.93 3.63 1tr6A13 TYR 13 H 0.01 0.23 -0.08 -0.55 8.29 7.90 1tr6A13 TYR 13 HA 0.02 0.13 0.74 -0.75 4.56 4.70 1tr6A13 TYR 13 HB2 0.01 0.00 0.13 -0.04 3.06 3.16 1tr6A13 TYR 13 HB3 0.01 0.08 0.06 -0.04 2.98 3.08 1tr6A13 TYR 13 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1tr6A13 TYR 13 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1tr6A13 ASN 14 H 0.02 0.02 -0.10 -0.55 8.53 7.93 1tr6A13 ASN 14 HA 0.05 0.25 0.74 -0.75 4.76 5.04 1tr6A13 ASN 14 HB2 0.01 -0.09 -0.02 -0.04 2.88 2.74 1tr6A13 ASN 14 HB3 0.02 0.01 -0.02 -0.04 2.79 2.76 1tr6A13 ASN 14 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1tr6A13 ASN 14 HD22 0.04 -0.00 -0.06 -0.04 7.74 7.67 1tr6A13 CYS 15 H 0.02 -0.04 0.00 -0.55 8.50 7.93 1tr6A13 CYS 15 HA 0.02 0.06 0.37 -0.75 4.58 4.28 1tr6A13 CYS 15 HB2 0.04 -0.05 -0.11 -0.04 2.97 2.81 1tr6A13 CYS 15 HB3 0.04 -0.03 -0.10 -0.04 2.97 2.85 1tr6A13 CYS 16 H 0.03 0.36 0.13 -0.55 8.50 8.47 1tr6A13 CYS 16 HA 0.03 0.11 0.34 -0.75 4.58 4.30 1tr6A13 CYS 16 HB2 0.03 -0.08 0.04 -0.04 2.97 2.91 1tr6A13 CYS 16 HB3 0.02 0.01 0.06 -0.04 2.97 3.01 1tr6A13 ARG 17 H 0.05 -0.09 -0.57 -0.55 8.46 7.29 1tr6A13 ARG 17 HA 0.02 0.17 0.70 -0.75 4.34 4.48 1tr6A13 ARG 17 HB2 0.11 -0.12 0.11 -0.04 1.90 1.96 1tr6A13 ARG 17 HB3 0.06 -0.02 0.05 -0.04 1.80 1.85 1tr6A13 ARG 17 HG2 0.04 -0.11 -0.13 -0.04 1.67 1.43 1tr6A13 ARG 17 HG3 0.07 0.22 -0.04 -0.04 1.67 1.87 1tr6A13 ARG 17 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1tr6A13 ARG 17 HD3 0.02 0.11 -0.18 -0.04 3.22 3.12 1tr6A13 SER 18 H 0.15 0.14 0.12 -0.55 8.46 8.33 1tr6A13 SER 18 HA 0.08 0.14 0.33 -0.75 4.49 4.28 1tr6A13 SER 18 HB2 0.10 -0.05 0.10 -0.04 3.95 4.06 1tr6A13 SER 18 HB3 0.03 0.27 -0.03 -0.04 3.93 4.15 1tr6A13 CYS 19 H 0.08 0.26 0.08 -0.55 8.50 8.37 1tr6A13 CYS 19 HA 0.01 0.08 0.59 -0.75 4.58 4.51 1tr6A13 CYS 19 HB2 -0.07 0.02 0.02 -0.04 2.97 2.90 1tr6A13 CYS 19 HB3 -0.06 0.17 -0.62 -0.04 2.97 2.42 1tr6A13 ASN 20 H -0.21 0.32 0.28 -0.55 8.53 8.37 1tr6A13 ASN 20 HA -0.29 0.13 0.41 -0.75 4.76 4.26 1tr6A13 ASN 20 HB2 -1.96 -0.04 -0.05 -0.04 2.88 0.79 1tr6A13 ASN 20 HB3 -0.45 0.22 0.01 -0.04 2.79 2.53 1tr6A13 ASN 20 HD21 0.05 0.03 -0.02 -0.04 7.03 7.04 1tr6A13 ASN 20 HD22 -0.74 0.04 -0.02 -0.04 7.74 6.98 1tr6A13 TYR 22 H -0.01 0.10 0.18 -0.55 8.29 8.01 1tr6A13 TYR 22 HA -0.03 0.01 0.33 -0.75 4.56 4.11 1tr6A13 TYR 22 HB2 -0.07 -0.04 -0.05 -0.04 3.06 2.86 1tr6A13 TYR 22 HB3 -0.03 0.03 0.01 -0.04 2.98 2.95 1tr6A13 TYR 22 HD2 -0.04 -0.03 0.06 -0.04 7.15 7.10 1tr6A13 TYR 22 HE2 0.04 0.01 0.04 -0.04 6.85 6.90 1tr6A13 THR 23 H 0.02 0.07 -0.58 -0.55 8.28 7.24 1tr6A13 THR 23 HA -0.00 0.15 0.64 -0.75 4.39 4.42 1tr6A13 THR 23 HB -0.04 0.03 0.07 -0.04 4.32 4.33 1tr6A13 THR 23 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1tr6A13 LYS 24 H -0.06 0.12 0.41 -0.55 8.42 8.33 1tr6A13 LYS 24 HA -0.07 0.02 0.15 -0.75 4.32 3.66 1tr6A13 LYS 24 HB2 -0.03 0.17 -0.11 -0.04 1.87 1.86 1tr6A13 LYS 24 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 1tr6A13 LYS 24 HG2 -0.06 -0.04 -0.14 -0.04 1.46 1.17 1tr6A13 LYS 24 HG3 -0.04 0.05 -0.41 -0.04 1.46 1.01 1tr6A13 LYS 24 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.50 1tr6A13 LYS 24 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 1tr6A13 LYS 24 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.87 1tr6A13 LYS 24 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.86 1tr6A13 ARG 25 H -0.08 0.19 -0.30 -0.55 8.46 7.72 1tr6A13 ARG 25 HA -0.05 0.06 0.61 -0.75 4.34 4.21 1tr6A13 ARG 25 HB2 -0.06 -0.09 -0.15 -0.04 1.90 1.56 1tr6A13 ARG 25 HB3 -0.04 -0.01 -0.09 -0.04 1.80 1.62 1tr6A13 ARG 25 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.43 1tr6A13 ARG 25 HG3 -0.03 0.16 -0.42 -0.04 1.67 1.33 1tr6A13 ARG 25 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1tr6A13 ARG 25 HD3 -0.02 0.02 0.03 -0.04 3.22 3.20 1tr6A13 CYS 26 H -0.03 0.16 -0.11 -0.55 8.50 7.97 1tr6A13 CYS 26 HA -0.02 -0.09 0.88 -0.75 4.58 4.60 1tr6A13 CYS 26 HB2 0.01 -0.30 0.41 -0.04 2.97 3.05 1tr6A13 CYS 26 HB3 0.07 0.02 0.02 -0.04 2.97 3.04 1tr6A13 TYR 27 H 0.26 0.40 0.16 -0.55 8.29 8.55 1tr6A13 TYR 27 HA 0.02 0.12 0.22 -0.75 4.56 4.16 1tr6A13 TYR 27 HB2 0.02 -0.07 0.06 -0.04 3.06 3.03 1tr6A13 TYR 27 HB3 0.02 0.06 0.04 -0.04 2.98 3.05 1tr6A13 TYR 27 HD2 0.02 0.04 -0.19 -0.04 7.15 6.98 1tr6A13 TYR 27 HE2 0.04 0.06 -0.33 -0.04 6.85 6.59