============================================================================= 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 16.285 -6.745 5.717 -99.200 -91.000 TYR 20 0.840 12.346 -13.064 -5.371 -99.200 -91.000 TYR 25 0.840 10.330 -6.300 -2.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tr6A19 CYS 1 HA 0.02 0.12 0.24 -0.75 4.58 4.21 1tr6A19 CYS 1 HB2 0.02 -0.20 0.03 -0.04 2.97 2.78 1tr6A19 CYS 1 HB3 0.02 0.10 -0.05 -0.04 2.97 3.01 1tr6A19 LYS 2 H 0.02 0.21 -0.11 -0.55 8.42 7.98 1tr6A19 LYS 2 HA 0.01 0.16 0.59 -0.75 4.32 4.33 1tr6A19 LYS 2 HB2 0.01 0.04 -0.04 -0.04 1.87 1.83 1tr6A19 LYS 2 HB3 0.01 -0.04 -0.08 -0.04 1.79 1.64 1tr6A19 LYS 2 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 1tr6A19 LYS 2 HG3 0.00 0.06 0.07 -0.04 1.46 1.56 1tr6A19 LYS 2 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.66 1tr6A19 LYS 2 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1tr6A19 LYS 2 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1tr6A19 LYS 2 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1tr6A19 SER 3 H 0.01 0.09 0.07 -0.55 8.46 8.08 1tr6A19 SER 3 HA 0.01 0.18 0.22 -0.75 4.49 4.15 1tr6A19 SER 3 HB2 0.01 0.09 0.07 -0.04 3.95 4.07 1tr6A19 SER 3 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1tr6A19 GLY 5 H 0.01 -0.26 0.17 -0.55 8.43 7.80 1tr6A19 GLY 5 HA2 -0.03 0.21 0.37 -0.51 4.01 4.05 1tr6A19 GLY 5 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.70 1tr6A19 SER 6 H -0.00 0.13 -0.54 -0.55 8.46 7.51 1tr6A19 SER 6 HA -0.01 0.05 0.35 -0.75 4.49 4.13 1tr6A19 SER 6 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 1tr6A19 SER 6 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.85 1tr6A19 SER 7 H -0.02 0.08 0.17 -0.55 8.46 8.14 1tr6A19 SER 7 HA -0.03 0.26 0.74 -0.75 4.49 4.70 1tr6A19 SER 7 HB2 -0.02 -0.00 0.18 -0.04 3.95 4.06 1tr6A19 SER 7 HB3 -0.02 -0.10 0.25 -0.04 3.93 4.02 1tr6A19 CYS 8 H -0.04 0.29 0.22 -0.55 8.50 8.42 1tr6A19 CYS 8 HA -0.07 0.05 0.84 -0.75 4.58 4.65 1tr6A19 CYS 8 HB2 -0.13 0.12 -0.13 -0.04 2.97 2.80 1tr6A19 CYS 8 HB3 -0.06 -0.09 -0.23 -0.04 2.97 2.55 1tr6A19 SER 9 H -0.10 0.06 0.08 -0.55 8.46 7.96 1tr6A19 SER 9 HA -0.07 0.20 0.57 -0.75 4.49 4.44 1tr6A19 SER 9 HB2 -0.05 0.11 0.04 -0.04 3.95 4.01 1tr6A19 SER 9 HB3 -0.08 -0.03 0.06 -0.04 3.93 3.84 1tr6A19 LYS 10 H -0.06 0.15 0.14 -0.55 8.42 8.10 1tr6A19 LYS 10 HA -0.07 0.16 0.42 -0.75 4.32 4.07 1tr6A19 LYS 10 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 1tr6A19 LYS 10 HB3 0.09 0.04 0.08 -0.04 1.79 1.96 1tr6A19 LYS 10 HG2 0.05 0.02 0.05 -0.04 1.46 1.53 1tr6A19 LYS 10 HG3 0.09 0.05 0.06 -0.04 1.46 1.62 1tr6A19 LYS 10 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1tr6A19 LYS 10 HD3 -0.01 -0.07 0.07 -0.04 1.68 1.63 1tr6A19 LYS 10 HE2 -0.01 -0.07 0.11 -0.04 2.99 2.97 1tr6A19 LYS 10 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1tr6A19 THR 11 H -0.13 -0.01 -0.42 -0.55 8.28 7.17 1tr6A19 THR 11 HA -0.07 0.17 0.57 -0.75 4.39 4.31 1tr6A19 THR 11 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 1tr6A19 THR 11 HG23 -0.07 -0.02 -0.08 -0.04 1.22 1.01 1tr6A19 SER 12 H -0.57 0.40 -0.72 -0.55 8.46 7.02 1tr6A19 SER 12 HA -0.18 0.05 0.55 -0.75 4.49 4.16 1tr6A19 SER 12 HB2 -0.12 0.13 -0.17 -0.04 3.95 3.75 1tr6A19 SER 12 HB3 -0.17 -0.07 -0.05 -0.04 3.93 3.59 1tr6A19 TYR 13 H -0.04 0.17 0.06 -0.55 8.29 7.93 1tr6A19 TYR 13 HA 0.01 0.08 0.50 -0.75 4.56 4.40 1tr6A19 TYR 13 HB2 0.00 0.03 -0.02 -0.04 3.06 3.04 1tr6A19 TYR 13 HB3 0.01 0.06 0.15 -0.04 2.98 3.15 1tr6A19 TYR 13 HD2 0.01 -0.13 -0.02 -0.04 7.15 6.97 1tr6A19 TYR 13 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 1tr6A19 ASN 14 H 0.01 0.03 0.01 -0.55 8.53 8.03 1tr6A19 ASN 14 HA 0.04 0.12 0.34 -0.75 4.76 4.51 1tr6A19 ASN 14 HB2 0.00 -0.04 0.00 -0.04 2.88 2.80 1tr6A19 ASN 14 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1tr6A19 ASN 14 HD21 0.03 0.09 0.00 -0.04 7.03 7.10 1tr6A19 ASN 14 HD22 0.00 0.06 0.03 -0.04 7.74 7.79 1tr6A19 CYS 15 H 0.05 -0.06 -0.50 -0.55 8.50 7.44 1tr6A19 CYS 15 HA 0.03 -0.02 0.44 -0.75 4.58 4.28 1tr6A19 CYS 15 HB2 0.07 -0.02 -0.15 -0.04 2.97 2.83 1tr6A19 CYS 15 HB3 0.05 -0.01 -0.02 -0.04 2.97 2.94 1tr6A19 CYS 16 H 0.03 0.33 0.15 -0.55 8.50 8.47 1tr6A19 CYS 16 HA 0.02 0.11 0.37 -0.75 4.58 4.33 1tr6A19 CYS 16 HB2 0.03 -0.08 0.08 -0.04 2.97 2.96 1tr6A19 CYS 16 HB3 0.02 -0.00 0.05 -0.04 2.97 2.99 1tr6A19 ARG 17 H 0.05 -0.02 -0.31 -0.55 8.46 7.62 1tr6A19 ARG 17 HA 0.01 0.15 0.67 -0.75 4.34 4.41 1tr6A19 ARG 17 HB2 0.13 -0.05 0.16 -0.04 1.90 2.09 1tr6A19 ARG 17 HB3 0.05 -0.05 0.05 -0.04 1.80 1.81 1tr6A19 ARG 17 HG2 0.08 -0.01 -0.01 -0.04 1.67 1.69 1tr6A19 ARG 17 HG3 0.03 0.00 -0.04 -0.04 1.67 1.61 1tr6A19 ARG 17 HD2 0.03 -0.13 -0.21 -0.04 3.22 2.86 1tr6A19 ARG 17 HD3 0.06 0.07 -0.04 -0.04 3.22 3.26 1tr6A19 SER 18 H 0.18 0.12 0.14 -0.55 8.46 8.35 1tr6A19 SER 18 HA 0.16 0.21 0.33 -0.75 4.49 4.43 1tr6A19 SER 18 HB2 0.09 -0.06 0.11 -0.04 3.95 4.05 1tr6A19 SER 18 HB3 -0.02 0.26 -0.05 -0.04 3.93 4.08 1tr6A19 CYS 19 H 0.36 0.23 0.09 -0.55 8.50 8.63 1tr6A19 CYS 19 HA 0.06 0.08 0.72 -0.75 4.58 4.69 1tr6A19 CYS 19 HB2 0.18 0.01 0.13 -0.04 2.97 3.25 1tr6A19 CYS 19 HB3 -0.01 0.26 -0.12 -0.04 2.97 3.06 1tr6A19 ASN 20 H -0.27 0.33 0.22 -0.55 8.53 8.26 1tr6A19 ASN 20 HA -0.24 0.12 0.32 -0.75 4.76 4.20 1tr6A19 ASN 20 HB2 -2.02 -0.01 -0.03 -0.04 2.88 0.78 1tr6A19 ASN 20 HB3 -0.52 0.17 0.02 -0.04 2.79 2.42 1tr6A19 ASN 20 HD21 -0.51 0.13 0.12 -0.04 7.03 6.73 1tr6A19 ASN 20 HD22 -0.64 0.07 0.03 -0.04 7.74 7.15 1tr6A19 TYR 22 H -0.27 0.08 0.17 -0.55 8.29 7.72 1tr6A19 TYR 22 HA -0.01 0.01 0.33 -0.75 4.56 4.14 1tr6A19 TYR 22 HB2 -0.04 -0.07 -0.02 -0.04 3.06 2.89 1tr6A19 TYR 22 HB3 -0.01 0.03 -0.00 -0.04 2.98 2.96 1tr6A19 TYR 22 HD2 0.02 0.01 0.06 -0.04 7.15 7.19 1tr6A19 TYR 22 HE2 0.05 0.01 0.03 -0.04 6.85 6.90 1tr6A19 THR 23 H -0.02 0.02 -0.55 -0.55 8.28 7.18 1tr6A19 THR 23 HA 0.01 0.16 0.62 -0.75 4.39 4.42 1tr6A19 THR 23 HB -0.05 0.04 0.06 -0.04 4.32 4.33 1tr6A19 THR 23 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1tr6A19 LYS 24 H -0.05 0.10 0.61 -0.55 8.42 8.52 1tr6A19 LYS 24 HA -0.05 0.06 0.19 -0.75 4.32 3.76 1tr6A19 LYS 24 HB2 -0.02 0.15 -0.11 -0.04 1.87 1.85 1tr6A19 LYS 24 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.71 1tr6A19 LYS 24 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.27 1tr6A19 LYS 24 HG3 0.01 0.03 -0.37 -0.04 1.46 1.08 1tr6A19 LYS 24 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 1tr6A19 LYS 24 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 1tr6A19 LYS 24 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1tr6A19 LYS 24 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1tr6A19 ARG 25 H -0.10 0.10 -0.41 -0.55 8.46 7.50 1tr6A19 ARG 25 HA -0.05 0.15 0.67 -0.75 4.34 4.36 1tr6A19 ARG 25 HB2 -0.07 -0.12 -0.15 -0.04 1.90 1.52 1tr6A19 ARG 25 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 1tr6A19 ARG 25 HG2 -0.03 0.00 -0.14 -0.04 1.67 1.46 1tr6A19 ARG 25 HG3 -0.04 0.16 -0.40 -0.04 1.67 1.35 1tr6A19 ARG 25 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1tr6A19 ARG 25 HD3 -0.03 0.00 0.02 -0.04 3.22 3.18 1tr6A19 CYS 26 H -0.04 0.14 -0.11 -0.55 8.50 7.94 1tr6A19 CYS 26 HA -0.03 0.04 0.90 -0.75 4.58 4.74 1tr6A19 CYS 26 HB2 0.01 -0.18 0.41 -0.04 2.97 3.17 1tr6A19 CYS 26 HB3 0.07 0.03 0.05 -0.04 2.97 3.08 1tr6A19 TYR 27 H 0.23 0.33 0.15 -0.55 8.29 8.45 1tr6A19 TYR 27 HA 0.01 0.14 0.26 -0.75 4.56 4.21 1tr6A19 TYR 27 HB2 0.00 -0.07 0.08 -0.04 3.06 3.03 1tr6A19 TYR 27 HB3 0.00 0.06 0.04 -0.04 2.98 3.04 1tr6A19 TYR 27 HD2 0.00 0.03 -0.16 -0.04 7.15 6.98 1tr6A19 TYR 27 HE2 -0.02 0.04 -0.30 -0.04 6.85 6.52