============================================================================= 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 14.892 -7.021 5.532 -99.200 -91.000 TYR 20 0.840 12.530 -11.622 -6.389 -99.200 -91.000 TYR 25 0.840 10.562 -6.130 -1.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A10 CYS 1 HA 0.02 0.06 0.21 -0.75 4.58 4.11 1tr6A10 CYS 1 HB2 0.02 -0.19 0.06 -0.04 2.97 2.82 1tr6A10 CYS 1 HB3 0.02 0.11 -0.00 -0.04 2.97 3.05 1tr6A10 LYS 2 H 0.02 0.19 0.04 -0.55 8.42 8.11 1tr6A10 LYS 2 HA 0.01 0.16 0.68 -0.75 4.32 4.41 1tr6A10 LYS 2 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 1tr6A10 LYS 2 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1tr6A10 LYS 2 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 1tr6A10 LYS 2 HG3 0.00 0.03 -0.04 -0.04 1.46 1.42 1tr6A10 LYS 2 HD2 0.01 0.02 -0.11 -0.04 1.69 1.57 1tr6A10 LYS 2 HD3 0.01 0.01 -0.38 -0.04 1.68 1.28 1tr6A10 LYS 2 HE2 0.02 -0.03 -0.29 -0.04 2.99 2.64 1tr6A10 LYS 2 HE3 0.01 -0.07 -0.13 -0.04 2.99 2.76 1tr6A10 SER 3 H 0.01 0.11 0.09 -0.55 8.46 8.11 1tr6A10 SER 3 HA 0.01 0.15 0.26 -0.75 4.49 4.16 1tr6A10 SER 3 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1tr6A10 SER 3 HB3 0.01 0.06 0.09 -0.04 3.93 4.04 1tr6A10 GLY 5 H 0.01 0.20 -0.15 -0.55 8.43 7.95 1tr6A10 GLY 5 HA2 -0.04 0.28 0.24 -0.51 4.01 3.98 1tr6A10 GLY 5 HA3 -0.02 -0.06 0.16 -0.51 4.01 3.59 1tr6A10 SER 6 H -0.01 0.27 1.13 -0.55 8.46 9.31 1tr6A10 SER 6 HA -0.02 0.05 0.44 -0.75 4.49 4.21 1tr6A10 SER 6 HB2 -0.00 0.18 0.10 -0.04 3.95 4.19 1tr6A10 SER 6 HB3 -0.01 -0.11 0.08 -0.04 3.93 3.85 1tr6A10 SER 7 H -0.02 0.12 0.20 -0.55 8.46 8.20 1tr6A10 SER 7 HA -0.05 0.17 0.60 -0.75 4.49 4.46 1tr6A10 SER 7 HB2 -0.03 0.05 0.16 -0.04 3.95 4.09 1tr6A10 SER 7 HB3 -0.03 0.02 0.20 -0.04 3.93 4.08 1tr6A10 CYS 8 H -0.06 0.28 0.30 -0.55 8.50 8.46 1tr6A10 CYS 8 HA -0.05 0.07 0.83 -0.75 4.58 4.68 1tr6A10 CYS 8 HB2 -0.06 -0.16 -0.09 -0.04 2.97 2.61 1tr6A10 CYS 8 HB3 -0.03 0.05 -0.23 -0.04 2.97 2.72 1tr6A10 SER 9 H -0.07 0.14 0.07 -0.55 8.46 8.05 1tr6A10 SER 9 HA -0.07 0.11 0.32 -0.75 4.49 4.09 1tr6A10 SER 9 HB2 -0.07 0.04 0.14 -0.04 3.95 4.02 1tr6A10 SER 9 HB3 -0.05 0.12 0.16 -0.04 3.93 4.11 1tr6A10 LYS 10 H -0.14 -0.15 0.15 -0.55 8.42 7.72 1tr6A10 LYS 10 HA -0.18 0.31 0.67 -0.75 4.32 4.36 1tr6A10 LYS 10 HB2 -0.04 0.06 0.03 -0.04 1.87 1.88 1tr6A10 LYS 10 HB3 -0.06 0.08 -0.23 -0.04 1.79 1.54 1tr6A10 LYS 10 HG2 -0.07 -0.11 0.02 -0.04 1.46 1.26 1tr6A10 LYS 10 HG3 -0.07 0.05 -0.07 -0.04 1.46 1.34 1tr6A10 LYS 10 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1tr6A10 LYS 10 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1tr6A10 LYS 10 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.84 1tr6A10 LYS 10 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1tr6A10 THR 11 H -0.18 -0.08 0.18 -0.55 8.28 7.66 1tr6A10 THR 11 HA -0.30 0.23 0.59 -0.75 4.39 4.16 1tr6A10 THR 11 HB -0.04 0.02 0.07 -0.04 4.32 4.33 1tr6A10 THR 11 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 1tr6A10 SER 12 H -0.29 -0.15 -0.25 -0.55 8.46 7.21 1tr6A10 SER 12 HA -0.07 0.15 0.34 -0.75 4.49 4.15 1tr6A10 SER 12 HB2 -0.15 -0.04 -0.11 -0.04 3.95 3.61 1tr6A10 SER 12 HB3 -0.06 0.04 -0.05 -0.04 3.93 3.82 1tr6A10 TYR 13 H -0.29 0.06 -0.19 -0.55 8.29 7.32 1tr6A10 TYR 13 HA 0.04 -0.21 0.23 -0.75 4.56 3.87 1tr6A10 TYR 13 HB2 0.01 0.25 -0.11 -0.04 3.06 3.17 1tr6A10 TYR 13 HB3 0.02 0.07 0.14 -0.04 2.98 3.16 1tr6A10 TYR 13 HD2 0.04 -0.10 -0.05 -0.04 7.15 7.00 1tr6A10 TYR 13 HE2 0.05 -0.03 0.06 -0.04 6.85 6.88 1tr6A10 ASN 14 H 0.03 -0.16 -0.78 -0.55 8.53 7.07 1tr6A10 ASN 14 HA 0.05 0.16 0.26 -0.75 4.76 4.47 1tr6A10 ASN 14 HB2 0.01 0.03 -0.05 -0.04 2.88 2.83 1tr6A10 ASN 14 HB3 0.01 0.02 -0.06 -0.04 2.79 2.72 1tr6A10 ASN 14 HD21 -0.00 0.05 -0.11 -0.04 7.03 6.93 1tr6A10 ASN 14 HD22 -0.01 0.01 -0.18 -0.04 7.74 7.51 1tr6A10 CYS 15 H 0.05 -0.10 -0.43 -0.55 8.50 7.48 1tr6A10 CYS 15 HA 0.03 -0.02 0.44 -0.75 4.58 4.28 1tr6A10 CYS 15 HB2 0.07 -0.07 -0.17 -0.04 2.97 2.76 1tr6A10 CYS 15 HB3 0.05 -0.07 -0.09 -0.04 2.97 2.81 1tr6A10 CYS 16 H 0.03 0.38 0.14 -0.55 8.50 8.50 1tr6A10 CYS 16 HA 0.02 0.11 0.33 -0.75 4.58 4.29 1tr6A10 CYS 16 HB2 0.02 -0.11 0.04 -0.04 2.97 2.88 1tr6A10 CYS 16 HB3 0.01 0.01 0.03 -0.04 2.97 2.98 1tr6A10 ARG 17 H 0.04 -0.08 -0.49 -0.55 8.46 7.38 1tr6A10 ARG 17 HA 0.00 0.15 0.61 -0.75 4.34 4.36 1tr6A10 ARG 17 HB2 0.03 0.01 0.02 -0.04 1.90 1.92 1tr6A10 ARG 17 HB3 0.07 -0.09 0.12 -0.04 1.80 1.86 1tr6A10 ARG 17 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.56 1tr6A10 ARG 17 HG3 -0.02 0.05 -0.00 -0.04 1.67 1.66 1tr6A10 ARG 17 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 1tr6A10 ARG 17 HD3 0.12 0.00 0.02 -0.04 3.22 3.32 1tr6A10 SER 18 H 0.14 0.05 0.08 -0.55 8.46 8.19 1tr6A10 SER 18 HA 0.19 0.24 0.32 -0.75 4.49 4.49 1tr6A10 SER 18 HB2 0.26 -0.04 0.05 -0.04 3.95 4.19 1tr6A10 SER 18 HB3 0.02 0.29 -0.07 -0.04 3.93 4.13 1tr6A10 CYS 19 H 0.42 0.24 0.08 -0.55 8.50 8.69 1tr6A10 CYS 19 HA 0.02 0.12 0.68 -0.75 4.58 4.63 1tr6A10 CYS 19 HB2 -0.22 -0.03 0.02 -0.04 2.97 2.70 1tr6A10 CYS 19 HB3 -0.12 0.39 -0.30 -0.04 2.97 2.90 1tr6A10 ASN 20 H -0.32 0.43 0.20 -0.55 8.53 8.29 1tr6A10 ASN 20 HA -0.26 0.14 0.47 -0.75 4.76 4.36 1tr6A10 ASN 20 HB2 -2.35 -0.05 -0.08 -0.04 2.88 0.36 1tr6A10 ASN 20 HB3 -0.76 0.14 -0.01 -0.04 2.79 2.12 1tr6A10 ASN 20 HD21 -0.33 0.01 0.00 -0.04 7.03 6.67 1tr6A10 ASN 20 HD22 -0.14 0.05 0.05 -0.04 7.74 7.66 1tr6A10 TYR 22 H -0.32 0.20 0.12 -0.55 8.29 7.74 1tr6A10 TYR 22 HA -0.03 -0.00 0.25 -0.75 4.56 4.03 1tr6A10 TYR 22 HB2 -0.02 0.02 0.16 -0.04 3.06 3.18 1tr6A10 TYR 22 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.05 1tr6A10 TYR 22 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 1tr6A10 TYR 22 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1tr6A10 THR 23 H -0.22 -0.08 0.96 -0.55 8.28 8.40 1tr6A10 THR 23 HA -0.07 0.11 0.52 -0.75 4.39 4.19 1tr6A10 THR 23 HB -0.23 0.04 -0.20 -0.04 4.32 3.89 1tr6A10 THR 23 HG23 -0.45 -0.07 -0.27 -0.04 1.22 0.39 1tr6A10 LYS 24 H -0.17 -0.31 0.87 -0.55 8.42 8.25 1tr6A10 LYS 24 HA -0.12 0.46 0.45 -0.75 4.32 4.36 1tr6A10 LYS 24 HB2 -0.06 -0.13 0.04 -0.04 1.87 1.67 1tr6A10 LYS 24 HB3 -0.06 -0.07 0.01 -0.04 1.79 1.63 1tr6A10 LYS 24 HG2 -0.05 -0.10 -0.67 -0.04 1.46 0.60 1tr6A10 LYS 24 HG3 -0.06 0.14 -0.12 -0.04 1.46 1.38 1tr6A10 LYS 24 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.49 1tr6A10 LYS 24 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 1tr6A10 LYS 24 HE2 -0.04 -0.09 -0.02 -0.04 2.99 2.80 1tr6A10 LYS 24 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1tr6A10 ARG 25 H -0.20 0.27 -0.26 -0.55 8.46 7.72 1tr6A10 ARG 25 HA -0.08 -0.11 0.78 -0.75 4.34 4.17 1tr6A10 ARG 25 HB2 -0.07 0.09 -0.12 -0.04 1.90 1.75 1tr6A10 ARG 25 HB3 -0.09 0.22 -0.19 -0.04 1.80 1.69 1tr6A10 ARG 25 HG2 -0.19 -0.15 -0.18 -0.04 1.67 1.11 1tr6A10 ARG 25 HG3 -0.13 0.22 -0.26 -0.04 1.67 1.47 1tr6A10 ARG 25 HD2 -0.07 0.00 -0.02 -0.04 3.22 3.09 1tr6A10 ARG 25 HD3 -0.08 -0.07 -0.02 -0.04 3.22 3.01 1tr6A10 CYS 26 H -0.06 0.26 -0.08 -0.55 8.50 8.07 1tr6A10 CYS 26 HA -0.03 0.02 0.82 -0.75 4.58 4.64 1tr6A10 CYS 26 HB2 0.00 -0.21 0.20 -0.04 2.97 2.92 1tr6A10 CYS 26 HB3 0.07 0.03 0.03 -0.04 2.97 3.05 1tr6A10 TYR 27 H 0.27 0.41 0.16 -0.55 8.29 8.59 1tr6A10 TYR 27 HA -0.03 0.18 0.34 -0.75 4.56 4.30 1tr6A10 TYR 27 HB2 0.00 -0.05 0.07 -0.04 3.06 3.05 1tr6A10 TYR 27 HB3 0.00 0.05 0.04 -0.04 2.98 3.03 1tr6A10 TYR 27 HD2 0.01 0.04 -0.22 -0.04 7.15 6.94 1tr6A10 TYR 27 HE2 0.05 0.06 -0.36 -0.04 6.85 6.55