============================================================================= 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 11 0.840 14.943 -4.754 9.452 -99.200 -91.000 TYR 19 0.840 17.533 -4.792 -10.002 -99.200 -91.000 TYR 24 0.840 14.422 2.693 -4.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ccoA9 CYS 1 HA 0.00 0.00 0.04 -0.75 4.58 3.87 2ccoA9 CYS 1 HB2 -0.01 -0.17 -0.44 -0.04 2.97 2.31 2ccoA9 CYS 1 HB3 -0.01 0.04 -0.15 -0.04 2.97 2.80 2ccoA9 LYS 2 H 0.00 0.17 0.10 -0.55 8.42 8.13 2ccoA9 LYS 2 HA 0.00 0.18 0.95 -0.75 4.32 4.70 2ccoA9 LYS 2 HB2 0.01 -0.08 0.17 -0.04 1.87 1.92 2ccoA9 LYS 2 HB3 0.01 0.01 0.10 -0.04 1.79 1.87 2ccoA9 LYS 2 HG2 0.01 0.07 -0.07 -0.04 1.46 1.43 2ccoA9 LYS 2 HG3 0.01 -0.05 -0.00 -0.04 1.46 1.37 2ccoA9 LYS 2 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2ccoA9 LYS 2 HD3 0.01 -0.08 0.07 -0.04 1.68 1.64 2ccoA9 LYS 2 HE2 0.00 0.14 0.03 -0.04 2.99 3.12 2ccoA9 LYS 2 HE3 0.01 0.03 -0.19 -0.04 2.99 2.80 2ccoA9 SER 3 H 0.01 0.16 0.14 -0.55 8.46 8.22 2ccoA9 SER 3 HA 0.01 0.18 0.57 -0.75 4.49 4.50 2ccoA9 SER 3 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 2ccoA9 SER 3 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2ccoA9 GLY 5 H -0.02 0.36 0.13 -0.55 8.43 8.35 2ccoA9 GLY 5 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.71 2ccoA9 GLY 5 HA3 -0.01 -0.07 0.10 -0.51 4.01 3.52 2ccoA9 SER 6 H -0.00 0.43 2.26 -0.55 8.46 10.60 2ccoA9 SER 6 HA -0.00 0.09 0.60 -0.75 4.49 4.42 2ccoA9 SER 6 HB2 0.00 -0.05 0.21 -0.04 3.95 4.07 2ccoA9 SER 6 HB3 0.00 -0.05 0.12 -0.04 3.93 3.97 2ccoA9 SER 7 H 0.00 0.11 0.23 -0.55 8.46 8.25 2ccoA9 SER 7 HA -0.01 0.26 0.95 -0.75 4.49 4.93 2ccoA9 SER 7 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2ccoA9 SER 7 HB3 -0.00 -0.07 0.19 -0.04 3.93 4.01 2ccoA9 CYS 8 H -0.01 0.64 0.00 -0.55 8.50 8.59 2ccoA9 CYS 8 HA 0.01 0.21 0.72 -0.75 4.58 4.77 2ccoA9 CYS 8 HB2 0.02 -0.20 0.12 -0.04 2.97 2.87 2ccoA9 CYS 8 HB3 0.01 0.08 -0.26 -0.04 2.97 2.75 2ccoA9 SER 9 H 0.02 0.21 0.13 -0.55 8.46 8.27 2ccoA9 SER 9 HA -0.01 0.21 0.37 -0.75 4.49 4.31 2ccoA9 SER 9 HB2 0.02 -0.03 -0.21 -0.04 3.95 3.69 2ccoA9 SER 9 HB3 0.00 0.07 -0.03 -0.04 3.93 3.94 2ccoA9 THR 11 H 0.03 0.18 0.01 -0.55 8.28 7.95 2ccoA9 THR 11 HA 0.10 -0.09 0.45 -0.75 4.39 4.10 2ccoA9 THR 11 HB 0.09 -0.00 0.14 -0.04 4.32 4.50 2ccoA9 THR 11 HG23 0.03 0.00 0.01 -0.04 1.22 1.23 2ccoA9 SER 12 H 0.05 0.54 0.05 -0.55 8.46 8.55 2ccoA9 SER 12 HA 0.06 0.13 0.26 -0.75 4.49 4.18 2ccoA9 SER 12 HB2 0.03 -0.18 0.13 -0.04 3.95 3.89 2ccoA9 SER 12 HB3 0.04 -0.17 0.09 -0.04 3.93 3.85 2ccoA9 TYR 13 H 0.10 -0.05 -0.30 -0.55 8.29 7.50 2ccoA9 TYR 13 HA 0.00 -0.01 0.20 -0.75 4.56 4.00 2ccoA9 TYR 13 HB2 0.00 0.20 -0.31 -0.04 3.06 2.92 2ccoA9 TYR 13 HB3 0.00 0.03 0.23 -0.04 2.98 3.20 2ccoA9 TYR 13 HD2 0.00 -0.00 -0.01 -0.04 7.15 7.10 2ccoA9 TYR 13 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 2ccoA9 ASN 14 H 0.05 -0.18 -0.20 -0.55 8.53 7.65 2ccoA9 ASN 14 HA 0.02 0.32 0.78 -0.75 4.76 5.12 2ccoA9 ASN 14 HB2 0.05 0.14 -0.26 -0.04 2.88 2.76 2ccoA9 ASN 14 HB3 0.03 -0.07 -0.08 -0.04 2.79 2.63 2ccoA9 ASN 14 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 2ccoA9 ASN 14 HD22 0.02 0.08 0.07 -0.04 7.74 7.87 2ccoA9 CYS 15 H -0.03 0.06 -0.04 -0.55 8.50 7.95 2ccoA9 CYS 15 HA 0.00 0.24 1.03 -0.75 4.58 5.10 2ccoA9 CYS 15 HB2 0.01 -0.11 -0.04 -0.04 2.97 2.79 2ccoA9 CYS 15 HB3 0.02 0.06 0.16 -0.04 2.97 3.17 2ccoA9 CYS 16 H 0.00 0.86 0.34 -0.55 8.50 9.15 2ccoA9 CYS 16 HA -0.02 0.14 0.46 -0.75 4.58 4.40 2ccoA9 CYS 16 HB2 0.00 -0.01 0.03 -0.04 2.97 2.95 2ccoA9 CYS 16 HB3 -0.01 -0.00 0.05 -0.04 2.97 2.98 2ccoA9 ARG 17 H 0.01 -0.08 -0.30 -0.55 8.46 7.53 2ccoA9 ARG 17 HA -0.02 0.23 0.86 -0.75 4.34 4.66 2ccoA9 ARG 17 HB2 0.07 -0.04 0.08 -0.04 1.90 1.97 2ccoA9 ARG 17 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.73 2ccoA9 ARG 17 HG2 0.02 -0.07 -0.29 -0.04 1.67 1.29 2ccoA9 ARG 17 HG3 0.04 -0.02 -0.06 -0.04 1.67 1.59 2ccoA9 ARG 17 HD2 -0.01 0.28 -0.04 -0.04 3.22 3.41 2ccoA9 ARG 17 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.09 2ccoA9 SER 18 H 0.04 0.18 0.21 -0.55 8.46 8.35 2ccoA9 SER 18 HA -0.00 0.05 0.29 -0.75 4.49 4.07 2ccoA9 SER 18 HB2 -0.04 0.30 0.31 -0.04 3.95 4.48 2ccoA9 SER 18 HB3 0.00 -0.03 -0.16 -0.04 3.93 3.70 2ccoA9 CYS 19 H 0.08 0.21 0.15 -0.55 8.50 8.39 2ccoA9 CYS 19 HA 0.06 0.11 0.85 -0.75 4.58 4.85 2ccoA9 CYS 19 HB2 0.03 -0.03 0.05 -0.04 2.97 2.99 2ccoA9 CYS 19 HB3 0.04 0.03 -0.10 -0.04 2.97 2.89 2ccoA9 ASN 20 H -0.01 0.60 0.12 -0.55 8.53 8.69 2ccoA9 ASN 20 HA 0.01 0.27 0.65 -0.75 4.76 4.94 2ccoA9 ASN 20 HB2 -0.44 0.07 -0.23 -0.04 2.88 2.25 2ccoA9 ASN 20 HB3 -0.13 -0.08 0.12 -0.04 2.79 2.66 2ccoA9 ASN 20 HD21 -0.06 0.05 -0.09 -0.04 7.03 6.89 2ccoA9 ASN 20 HD22 -0.55 0.06 -0.05 -0.04 7.74 7.16 2ccoA9 TYR 22 H -0.03 0.06 0.14 -0.55 8.29 7.92 2ccoA9 TYR 22 HA -0.01 -0.01 0.30 -0.75 4.56 4.09 2ccoA9 TYR 22 HB2 -0.03 -0.04 -0.10 -0.04 3.06 2.86 2ccoA9 TYR 22 HB3 -0.02 0.02 0.10 -0.04 2.98 3.04 2ccoA9 TYR 22 HD2 0.00 -0.00 0.05 -0.04 7.15 7.17 2ccoA9 TYR 22 HE2 0.02 0.01 0.03 -0.04 6.85 6.86 2ccoA9 THR 23 H -0.01 0.31 1.45 -0.55 8.28 9.48 2ccoA9 THR 23 HA 0.01 0.20 0.79 -0.75 4.39 4.65 2ccoA9 THR 23 HB -0.02 0.05 0.01 -0.04 4.32 4.32 2ccoA9 THR 23 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.96 2ccoA9 LYS 24 H -0.04 0.44 0.61 -0.55 8.42 8.88 2ccoA9 LYS 24 HA -0.03 -0.11 0.25 -0.75 4.32 3.68 2ccoA9 LYS 24 HB2 -0.01 0.18 0.43 -0.04 1.87 2.42 2ccoA9 LYS 24 HB3 -0.02 0.14 0.21 -0.04 1.79 2.09 2ccoA9 LYS 24 HG2 -0.05 -0.08 -0.23 -0.04 1.46 1.06 2ccoA9 LYS 24 HG3 -0.02 0.09 -0.64 -0.04 1.46 0.85 2ccoA9 LYS 24 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.55 2ccoA9 LYS 24 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 2ccoA9 LYS 24 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.80 2ccoA9 LYS 24 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2ccoA9 ARG 25 H -0.04 0.01 0.18 -0.55 8.46 8.05 2ccoA9 ARG 25 HA -0.02 0.47 0.90 -0.75 4.34 4.95 2ccoA9 ARG 25 HB2 -0.06 -0.04 -0.04 -0.04 1.90 1.72 2ccoA9 ARG 25 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.75 2ccoA9 ARG 25 HG2 -0.02 -0.14 -0.59 -0.04 1.67 0.88 2ccoA9 ARG 25 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.52 2ccoA9 ARG 25 HD2 -0.01 0.26 -0.35 -0.04 3.22 3.07 2ccoA9 ARG 25 HD3 -0.01 0.16 -0.42 -0.04 3.22 2.90 2ccoA9 CYS 26 H -0.01 0.68 0.04 -0.55 8.50 8.66 2ccoA9 CYS 26 HA 0.03 -0.09 0.50 -0.75 4.58 4.26 2ccoA9 CYS 26 HB2 0.01 0.14 -0.27 -0.04 2.97 2.81 2ccoA9 CYS 26 HB3 0.03 0.02 0.01 -0.04 2.97 2.99 2ccoA9 TYR 27 H 0.14 0.63 0.15 -0.55 8.29 8.65 2ccoA9 TYR 27 HA 0.01 0.14 0.20 -0.75 4.56 4.16 2ccoA9 TYR 27 HB2 -0.00 -0.03 -0.33 -0.04 3.06 2.66 2ccoA9 TYR 27 HB3 -0.00 0.02 -0.09 -0.04 2.98 2.87 2ccoA9 TYR 27 HD2 0.01 0.10 -0.18 -0.04 7.15 7.03 2ccoA9 TYR 27 HE2 0.03 0.01 -0.03 -0.04 6.85 6.81