============================================================================= 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 15.066 -7.353 4.815 -99.200 -91.000 TYR 20 0.840 12.787 -10.366 -6.780 -99.200 -91.000 TYR 25 0.840 10.911 -6.822 -1.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A2 CYS 1 HA 0.01 0.08 0.20 -0.75 4.58 4.13 1tr6A2 CYS 1 HB2 0.02 -0.32 0.06 -0.04 2.97 2.68 1tr6A2 CYS 1 HB3 0.02 0.16 -0.15 -0.04 2.97 2.95 1tr6A2 LYS 2 H 0.01 0.01 0.13 -0.55 8.42 8.03 1tr6A2 LYS 2 HA 0.01 0.22 0.78 -0.75 4.32 4.57 1tr6A2 LYS 2 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1tr6A2 LYS 2 HB3 0.00 -0.13 0.14 -0.04 1.79 1.76 1tr6A2 LYS 2 HG2 0.00 0.02 -0.18 -0.04 1.46 1.27 1tr6A2 LYS 2 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.37 1tr6A2 LYS 2 HD2 0.00 0.18 -0.12 -0.04 1.69 1.71 1tr6A2 LYS 2 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1tr6A2 LYS 2 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1tr6A2 LYS 2 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1tr6A2 SER 3 H 0.00 0.10 0.08 -0.55 8.46 8.10 1tr6A2 SER 3 HA 0.01 0.19 0.28 -0.75 4.49 4.22 1tr6A2 SER 3 HB2 0.01 0.09 0.10 -0.04 3.95 4.10 1tr6A2 SER 3 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1tr6A2 GLY 5 H 0.01 -0.31 0.22 -0.55 8.43 7.80 1tr6A2 GLY 5 HA2 -0.02 0.25 0.42 -0.51 4.01 4.15 1tr6A2 GLY 5 HA3 -0.01 -0.06 0.28 -0.51 4.01 3.71 1tr6A2 SER 6 H 0.00 0.15 -0.59 -0.55 8.46 7.47 1tr6A2 SER 6 HA -0.01 0.05 0.44 -0.75 4.49 4.22 1tr6A2 SER 6 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1tr6A2 SER 6 HB3 -0.01 0.09 -0.04 -0.04 3.93 3.93 1tr6A2 SER 7 H -0.02 0.09 0.18 -0.55 8.46 8.16 1tr6A2 SER 7 HA -0.05 0.20 0.56 -0.75 4.49 4.44 1tr6A2 SER 7 HB2 -0.02 -0.07 0.23 -0.04 3.95 4.05 1tr6A2 SER 7 HB3 -0.03 0.05 0.11 -0.04 3.93 4.01 1tr6A2 CYS 8 H -0.06 0.25 0.14 -0.55 8.50 8.28 1tr6A2 CYS 8 HA -0.05 0.01 0.68 -0.75 4.58 4.47 1tr6A2 CYS 8 HB2 -0.07 0.03 -0.04 -0.04 2.97 2.85 1tr6A2 CYS 8 HB3 -0.04 0.00 -0.26 -0.04 2.97 2.63 1tr6A2 SER 9 H -0.07 0.10 0.00 -0.55 8.46 7.95 1tr6A2 SER 9 HA -0.08 0.04 0.31 -0.75 4.49 4.01 1tr6A2 SER 9 HB2 -0.05 0.07 0.06 -0.04 3.95 3.99 1tr6A2 SER 9 HB3 -0.07 0.05 -0.11 -0.04 3.93 3.76 1tr6A2 LYS 10 H -0.08 0.10 0.08 -0.55 8.42 7.96 1tr6A2 LYS 10 HA -0.10 0.16 0.39 -0.75 4.32 4.01 1tr6A2 LYS 10 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 1tr6A2 LYS 10 HB3 -0.03 -0.10 0.15 -0.04 1.79 1.77 1tr6A2 LYS 10 HG2 0.07 0.00 0.05 -0.04 1.46 1.54 1tr6A2 LYS 10 HG3 0.04 0.01 0.02 -0.04 1.46 1.50 1tr6A2 LYS 10 HD2 0.08 -0.01 -0.19 -0.04 1.69 1.53 1tr6A2 LYS 10 HD3 0.14 0.01 -0.20 -0.04 1.68 1.59 1tr6A2 LYS 10 HE2 0.17 -0.00 0.00 -0.04 2.99 3.12 1tr6A2 LYS 10 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 1tr6A2 THR 11 H -0.10 0.07 -0.15 -0.55 8.28 7.56 1tr6A2 THR 11 HA -0.17 0.11 0.64 -0.75 4.39 4.21 1tr6A2 THR 11 HB 0.01 0.05 0.14 -0.04 4.32 4.47 1tr6A2 THR 11 HG23 0.04 -0.00 0.00 -0.04 1.22 1.22 1tr6A2 SER 12 H -0.60 0.49 -0.20 -0.55 8.46 7.60 1tr6A2 SER 12 HA -0.08 0.16 0.52 -0.75 4.49 4.34 1tr6A2 SER 12 HB2 -0.16 0.21 -0.24 -0.04 3.95 3.72 1tr6A2 SER 12 HB3 -0.08 -0.02 0.07 -0.04 3.93 3.87 1tr6A2 TYR 13 H -0.28 0.09 0.04 -0.55 8.29 7.58 1tr6A2 TYR 13 HA 0.02 -0.14 0.42 -0.75 4.56 4.11 1tr6A2 TYR 13 HB2 0.01 0.03 0.20 -0.04 3.06 3.25 1tr6A2 TYR 13 HB3 0.00 0.08 0.11 -0.04 2.98 3.13 1tr6A2 TYR 13 HD2 0.02 -0.11 0.16 -0.04 7.15 7.18 1tr6A2 TYR 13 HE2 0.10 -0.06 0.07 -0.04 6.85 6.91 1tr6A2 ASN 14 H 0.07 -0.07 0.36 -0.55 8.53 8.35 1tr6A2 ASN 14 HA 0.05 0.16 0.57 -0.75 4.76 4.78 1tr6A2 ASN 14 HB2 0.01 0.02 -0.05 -0.04 2.88 2.82 1tr6A2 ASN 14 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 1tr6A2 ASN 14 HD21 0.01 -0.05 -0.38 -0.04 7.03 6.58 1tr6A2 ASN 14 HD22 -0.00 0.28 -0.44 -0.04 7.74 7.54 1tr6A2 CYS 15 H 0.08 -0.26 0.11 -0.55 8.50 7.87 1tr6A2 CYS 15 HA 0.03 -0.02 0.49 -0.75 4.58 4.32 1tr6A2 CYS 15 HB2 0.09 -0.08 -0.12 -0.04 2.97 2.82 1tr6A2 CYS 15 HB3 0.05 -0.00 0.13 -0.04 2.97 3.11 1tr6A2 CYS 16 H 0.03 0.25 0.18 -0.55 8.50 8.41 1tr6A2 CYS 16 HA 0.01 0.15 0.41 -0.75 4.58 4.40 1tr6A2 CYS 16 HB2 0.02 -0.07 0.08 -0.04 2.97 2.96 1tr6A2 CYS 16 HB3 0.01 0.00 0.07 -0.04 2.97 3.01 1tr6A2 ARG 17 H 0.04 -0.09 -0.33 -0.55 8.46 7.53 1tr6A2 ARG 17 HA -0.01 0.20 0.71 -0.75 4.34 4.48 1tr6A2 ARG 17 HB2 0.08 -0.06 0.12 -0.04 1.90 1.99 1tr6A2 ARG 17 HB3 0.02 -0.02 0.02 -0.04 1.80 1.77 1tr6A2 ARG 17 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 1tr6A2 ARG 17 HG3 0.03 -0.08 -0.21 -0.04 1.67 1.36 1tr6A2 ARG 17 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1tr6A2 ARG 17 HD3 0.06 0.23 -0.08 -0.04 3.22 3.39 1tr6A2 SER 18 H 0.11 0.20 0.15 -0.55 8.46 8.38 1tr6A2 SER 18 HA 0.21 0.08 0.35 -0.75 4.49 4.38 1tr6A2 SER 18 HB2 0.19 -0.05 0.11 -0.04 3.95 4.17 1tr6A2 SER 18 HB3 -0.11 0.29 0.01 -0.04 3.93 4.07 1tr6A2 CYS 19 H 0.57 0.21 0.12 -0.55 8.50 8.85 1tr6A2 CYS 19 HA 0.09 0.16 0.94 -0.75 4.58 5.01 1tr6A2 CYS 19 HB2 -0.49 -0.03 0.11 -0.04 2.97 2.52 1tr6A2 CYS 19 HB3 -0.15 0.42 -0.19 -0.04 2.97 3.01 1tr6A2 ASN 20 H -0.04 0.11 0.21 -0.55 8.53 8.26 1tr6A2 ASN 20 HA -1.18 0.05 0.15 -0.75 4.76 3.03 1tr6A2 ASN 20 HB2 -0.57 -0.01 -0.39 -0.04 2.88 1.87 1tr6A2 ASN 20 HB3 -0.40 -0.02 -0.29 -0.04 2.79 2.04 1tr6A2 ASN 20 HD21 -0.95 0.04 -0.13 -0.04 7.03 5.95 1tr6A2 ASN 20 HD22 -0.54 -0.02 -0.12 -0.04 7.74 7.02 1tr6A2 TYR 22 H -0.20 0.18 0.10 -0.55 8.29 7.83 1tr6A2 TYR 22 HA -0.03 -0.00 0.26 -0.75 4.56 4.03 1tr6A2 TYR 22 HB2 -0.03 0.02 0.13 -0.04 3.06 3.14 1tr6A2 TYR 22 HB3 -0.03 -0.00 0.12 -0.04 2.98 3.02 1tr6A2 TYR 22 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.03 1tr6A2 TYR 22 HE2 -0.10 0.01 -0.06 -0.04 6.85 6.66 1tr6A2 THR 23 H -0.33 0.08 0.18 -0.55 8.28 7.66 1tr6A2 THR 23 HA -0.11 0.16 0.58 -0.75 4.39 4.27 1tr6A2 THR 23 HB -0.41 -0.04 -0.20 -0.04 4.32 3.63 1tr6A2 THR 23 HG23 -0.11 0.02 0.01 -0.04 1.22 1.09 1tr6A2 LYS 24 H -0.18 -0.14 0.62 -0.55 8.42 8.16 1tr6A2 LYS 24 HA -0.11 0.08 0.24 -0.75 4.32 3.77 1tr6A2 LYS 24 HB2 -0.06 0.15 -0.15 -0.04 1.87 1.76 1tr6A2 LYS 24 HB3 -0.06 -0.08 -0.01 -0.04 1.79 1.60 1tr6A2 LYS 24 HG2 -0.06 -0.05 -0.21 -0.04 1.46 1.11 1tr6A2 LYS 24 HG3 -0.04 0.02 -0.09 -0.04 1.46 1.31 1tr6A2 LYS 24 HD2 -0.05 -0.12 0.05 -0.04 1.69 1.52 1tr6A2 LYS 24 HD3 -0.07 0.09 0.01 -0.04 1.68 1.67 1tr6A2 LYS 24 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.93 1tr6A2 LYS 24 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 1tr6A2 ARG 25 H -0.19 0.12 -0.39 -0.55 8.46 7.45 1tr6A2 ARG 25 HA -0.07 -0.00 0.63 -0.75 4.34 4.15 1tr6A2 ARG 25 HB2 -0.07 0.16 -0.15 -0.04 1.90 1.80 1tr6A2 ARG 25 HB3 -0.11 0.11 -0.27 -0.04 1.80 1.49 1tr6A2 ARG 25 HG2 -0.20 -0.18 -0.35 -0.04 1.67 0.89 1tr6A2 ARG 25 HG3 -0.08 0.09 -0.11 -0.04 1.67 1.52 1tr6A2 ARG 25 HD2 -0.06 0.09 0.06 -0.04 3.22 3.27 1tr6A2 ARG 25 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.00 1tr6A2 CYS 26 H -0.03 0.01 -0.19 -0.55 8.50 7.74 1tr6A2 CYS 26 HA 0.07 0.12 1.07 -0.75 4.58 5.08 1tr6A2 CYS 26 HB2 0.02 -0.27 0.66 -0.04 2.97 3.34 1tr6A2 CYS 26 HB3 0.07 -0.00 0.06 -0.04 2.97 3.06 1tr6A2 TYR 27 H 0.41 0.32 0.04 -0.55 8.29 8.51 1tr6A2 TYR 27 HA -0.02 0.07 0.12 -0.75 4.56 3.98 1tr6A2 TYR 27 HB2 0.03 -0.05 0.01 -0.04 3.06 3.00 1tr6A2 TYR 27 HB3 0.03 0.07 0.01 -0.04 2.98 3.05 1tr6A2 TYR 27 HD2 0.07 0.00 -0.33 -0.04 7.15 6.85 1tr6A2 TYR 27 HE2 0.16 0.10 -0.31 -0.04 6.85 6.76