============================================================================= 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 15.427 -5.596 9.160 -99.200 -91.000 TYR 20 0.840 12.446 -12.862 -5.200 -99.200 -91.000 TYR 25 0.840 10.858 -7.392 -1.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A15 CYS 1 HA 0.02 -0.03 0.23 -0.75 4.58 4.04 1tr6A15 CYS 1 HB2 0.02 -0.20 0.13 -0.04 2.97 2.87 1tr6A15 CYS 1 HB3 0.02 0.12 0.00 -0.04 2.97 3.07 1tr6A15 LYS 2 H 0.01 0.08 0.05 -0.55 8.42 8.00 1tr6A15 LYS 2 HA 0.01 0.19 0.74 -0.75 4.32 4.49 1tr6A15 LYS 2 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 1tr6A15 LYS 2 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 1tr6A15 LYS 2 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.42 1tr6A15 LYS 2 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 1tr6A15 LYS 2 HD2 0.00 0.01 0.15 -0.04 1.69 1.81 1tr6A15 LYS 2 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 1tr6A15 LYS 2 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1tr6A15 LYS 2 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1tr6A15 SER 3 H 0.00 0.11 0.09 -0.55 8.46 8.11 1tr6A15 SER 3 HA 0.01 0.16 0.21 -0.75 4.49 4.11 1tr6A15 SER 3 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 1tr6A15 SER 3 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1tr6A15 GLY 5 H -0.01 -0.30 0.19 -0.55 8.43 7.77 1tr6A15 GLY 5 HA2 -0.03 0.16 0.39 -0.51 4.01 4.03 1tr6A15 GLY 5 HA3 -0.01 -0.06 0.21 -0.51 4.01 3.64 1tr6A15 SER 6 H -0.01 0.03 0.97 -0.55 8.46 8.90 1tr6A15 SER 6 HA -0.01 0.11 0.51 -0.75 4.49 4.33 1tr6A15 SER 6 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1tr6A15 SER 6 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.81 1tr6A15 SER 7 H -0.02 0.11 0.16 -0.55 8.46 8.17 1tr6A15 SER 7 HA -0.04 0.25 0.67 -0.75 4.49 4.62 1tr6A15 SER 7 HB2 -0.02 0.00 0.19 -0.04 3.95 4.08 1tr6A15 SER 7 HB3 -0.02 -0.09 0.24 -0.04 3.93 4.02 1tr6A15 CYS 8 H -0.05 0.18 0.21 -0.55 8.50 8.28 1tr6A15 CYS 8 HA -0.03 0.06 0.53 -0.75 4.58 4.38 1tr6A15 CYS 8 HB2 -0.06 -0.23 -0.03 -0.04 2.97 2.61 1tr6A15 CYS 8 HB3 -0.05 0.05 -0.12 -0.04 2.97 2.81 1tr6A15 SER 9 H -0.04 -0.01 0.10 -0.55 8.46 7.97 1tr6A15 SER 9 HA -0.03 0.19 0.43 -0.75 4.49 4.33 1tr6A15 SER 9 HB2 -0.03 -0.29 0.22 -0.04 3.95 3.81 1tr6A15 SER 9 HB3 -0.02 0.10 0.05 -0.04 3.93 4.01 1tr6A15 LYS 10 H -0.07 -0.31 0.10 -0.55 8.42 7.59 1tr6A15 LYS 10 HA -0.08 0.20 0.39 -0.75 4.32 4.08 1tr6A15 LYS 10 HB2 -0.04 0.20 -0.18 -0.04 1.87 1.81 1tr6A15 LYS 10 HB3 -0.04 -0.10 -0.07 -0.04 1.79 1.54 1tr6A15 LYS 10 HG2 -0.03 0.00 -0.05 -0.04 1.46 1.35 1tr6A15 LYS 10 HG3 -0.05 -0.00 -0.19 -0.04 1.46 1.18 1tr6A15 LYS 10 HD2 -0.07 -0.02 0.08 -0.04 1.69 1.64 1tr6A15 LYS 10 HD3 -0.04 0.07 0.05 -0.04 1.68 1.71 1tr6A15 LYS 10 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 1tr6A15 LYS 10 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1tr6A15 THR 11 H -0.09 -0.04 0.16 -0.55 8.28 7.76 1tr6A15 THR 11 HA -0.20 0.23 0.65 -0.75 4.39 4.32 1tr6A15 THR 11 HB -0.09 0.11 -0.11 -0.04 4.32 4.18 1tr6A15 THR 11 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.08 1tr6A15 SER 12 H -0.13 -0.14 0.07 -0.55 8.46 7.71 1tr6A15 SER 12 HA -0.05 0.08 0.46 -0.75 4.49 4.23 1tr6A15 SER 12 HB2 -0.04 -0.07 0.21 -0.04 3.95 4.02 1tr6A15 SER 12 HB3 -0.06 0.03 0.15 -0.04 3.93 4.01 1tr6A15 TYR 13 H 0.10 0.17 0.28 -0.55 8.29 8.29 1tr6A15 TYR 13 HA 0.01 0.14 0.39 -0.75 4.56 4.35 1tr6A15 TYR 13 HB2 0.00 -0.05 0.08 -0.04 3.06 3.05 1tr6A15 TYR 13 HB3 0.00 0.08 0.11 -0.04 2.98 3.13 1tr6A15 TYR 13 HD2 0.00 -0.04 0.10 -0.04 7.15 7.17 1tr6A15 TYR 13 HE2 0.00 -0.04 0.04 -0.04 6.85 6.80 1tr6A15 ASN 14 H 0.06 -0.12 -0.56 -0.55 8.53 7.35 1tr6A15 ASN 14 HA 0.05 0.13 0.30 -0.75 4.76 4.49 1tr6A15 ASN 14 HB2 0.03 -0.02 0.03 -0.04 2.88 2.88 1tr6A15 ASN 14 HB3 0.01 -0.07 -0.06 -0.04 2.79 2.63 1tr6A15 ASN 14 HD21 0.01 -0.03 -0.37 -0.04 7.03 6.60 1tr6A15 ASN 14 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 1tr6A15 CYS 15 H 0.00 0.12 -0.49 -0.55 8.50 7.59 1tr6A15 CYS 15 HA 0.01 -0.03 0.31 -0.75 4.58 4.12 1tr6A15 CYS 15 HB2 0.00 0.03 -0.26 -0.04 2.97 2.70 1tr6A15 CYS 15 HB3 0.02 -0.10 -0.14 -0.04 2.97 2.71 1tr6A15 CYS 16 H 0.02 0.23 0.17 -0.55 8.50 8.37 1tr6A15 CYS 16 HA 0.02 0.13 0.35 -0.75 4.58 4.33 1tr6A15 CYS 16 HB2 0.02 -0.13 0.07 -0.04 2.97 2.89 1tr6A15 CYS 16 HB3 0.02 0.00 0.01 -0.04 2.97 2.96 1tr6A15 ARG 17 H 0.03 -0.08 -0.35 -0.55 8.46 7.52 1tr6A15 ARG 17 HA 0.02 0.15 0.66 -0.75 4.34 4.42 1tr6A15 ARG 17 HB2 0.06 -0.08 0.08 -0.04 1.90 1.93 1tr6A15 ARG 17 HB3 0.06 -0.01 -0.00 -0.04 1.80 1.80 1tr6A15 ARG 17 HG2 0.03 -0.11 -0.12 -0.04 1.67 1.43 1tr6A15 ARG 17 HG3 0.04 0.10 -0.03 -0.04 1.67 1.74 1tr6A15 ARG 17 HD2 0.02 0.07 -0.05 -0.04 3.22 3.22 1tr6A15 ARG 17 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.11 1tr6A15 SER 18 H 0.08 0.13 0.07 -0.55 8.46 8.20 1tr6A15 SER 18 HA 0.01 0.21 0.28 -0.75 4.49 4.24 1tr6A15 SER 18 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 1tr6A15 SER 18 HB3 0.00 0.27 -0.04 -0.04 3.93 4.12 1tr6A15 CYS 19 H -0.01 0.23 -0.00 -0.55 8.50 8.16 1tr6A15 CYS 19 HA -0.08 0.06 0.70 -0.75 4.58 4.51 1tr6A15 CYS 19 HB2 -0.11 0.04 -0.15 -0.04 2.97 2.71 1tr6A15 CYS 19 HB3 -0.12 0.09 -0.14 -0.04 2.97 2.76 1tr6A15 ASN 20 H -0.32 0.29 0.36 -0.55 8.53 8.31 1tr6A15 ASN 20 HA -1.28 0.16 0.41 -0.75 4.76 3.31 1tr6A15 ASN 20 HB2 -1.52 -0.04 -0.18 -0.04 2.88 1.08 1tr6A15 ASN 20 HB3 -0.49 0.15 -0.26 -0.04 2.79 2.14 1tr6A15 ASN 20 HD21 -0.90 0.16 0.13 -0.04 7.03 6.38 1tr6A15 ASN 20 HD22 -0.20 0.09 -0.02 -0.04 7.74 7.57 1tr6A15 TYR 22 H -0.40 0.08 0.15 -0.55 8.29 7.57 1tr6A15 TYR 22 HA -0.04 0.02 0.33 -0.75 4.56 4.12 1tr6A15 TYR 22 HB2 -0.07 -0.06 -0.04 -0.04 3.06 2.84 1tr6A15 TYR 22 HB3 -0.03 0.03 -0.00 -0.04 2.98 2.94 1tr6A15 TYR 22 HD2 0.02 0.00 0.05 -0.04 7.15 7.18 1tr6A15 TYR 22 HE2 0.08 0.01 0.03 -0.04 6.85 6.92 1tr6A15 THR 23 H -0.08 0.02 -0.65 -0.55 8.28 7.03 1tr6A15 THR 23 HA -0.01 0.18 0.64 -0.75 4.39 4.45 1tr6A15 THR 23 HB -0.04 0.05 0.07 -0.04 4.32 4.36 1tr6A15 THR 23 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1tr6A15 LYS 24 H -0.08 0.06 0.21 -0.55 8.42 8.06 1tr6A15 LYS 24 HA -0.09 0.04 0.21 -0.75 4.32 3.74 1tr6A15 LYS 24 HB2 -0.04 0.03 0.16 -0.04 1.87 1.98 1tr6A15 LYS 24 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 1tr6A15 LYS 24 HG2 -0.02 -0.05 -0.66 -0.04 1.46 0.68 1tr6A15 LYS 24 HG3 -0.03 0.06 -0.05 -0.04 1.46 1.40 1tr6A15 LYS 24 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1tr6A15 LYS 24 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 1tr6A15 LYS 24 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1tr6A15 LYS 24 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1tr6A15 ARG 25 H -0.13 0.14 -0.60 -0.55 8.46 7.32 1tr6A15 ARG 25 HA -0.07 0.00 0.67 -0.75 4.34 4.19 1tr6A15 ARG 25 HB2 -0.07 -0.07 -0.17 -0.04 1.90 1.55 1tr6A15 ARG 25 HB3 -0.05 -0.08 -0.12 -0.04 1.80 1.50 1tr6A15 ARG 25 HG2 -0.03 -0.11 -0.24 -0.04 1.67 1.24 1tr6A15 ARG 25 HG3 -0.04 0.17 -0.34 -0.04 1.67 1.42 1tr6A15 ARG 25 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.11 1tr6A15 ARG 25 HD3 -0.02 0.12 0.05 -0.04 3.22 3.32 1tr6A15 CYS 26 H -0.06 0.17 0.02 -0.55 8.50 8.09 1tr6A15 CYS 26 HA -0.09 -0.07 0.88 -0.75 4.58 4.55 1tr6A15 CYS 26 HB2 -0.01 -0.16 -0.04 -0.04 2.97 2.71 1tr6A15 CYS 26 HB3 0.01 0.07 0.02 -0.04 2.97 3.03 1tr6A15 TYR 27 H 0.07 0.40 0.05 -0.55 8.29 8.25 1tr6A15 TYR 27 HA -0.01 0.09 0.16 -0.75 4.56 4.05 1tr6A15 TYR 27 HB2 -0.02 -0.03 -0.03 -0.04 3.06 2.94 1tr6A15 TYR 27 HB3 -0.01 0.06 -0.00 -0.04 2.98 2.98 1tr6A15 TYR 27 HD2 -0.03 -0.03 -0.32 -0.04 7.15 6.73 1tr6A15 TYR 27 HE2 -0.04 0.12 -0.14 -0.04 6.85 6.74