============================================================================= 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 14.544 -4.647 9.371 -99.200 -91.000 TYR 19 0.840 17.537 -4.504 -10.564 -99.200 -91.000 TYR 24 0.840 14.264 2.483 -4.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ccoA16 CYS 1 HA 0.01 0.02 0.21 -0.75 4.58 4.06 2ccoA16 CYS 1 HB2 -0.00 -0.17 -0.11 -0.04 2.97 2.65 2ccoA16 CYS 1 HB3 0.00 0.01 -0.05 -0.04 2.97 2.89 2ccoA16 LYS 2 H 0.01 0.35 0.42 -0.55 8.42 8.65 2ccoA16 LYS 2 HA 0.01 0.19 0.95 -0.75 4.32 4.71 2ccoA16 LYS 2 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2ccoA16 LYS 2 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 2ccoA16 LYS 2 HG2 0.01 0.09 0.04 -0.04 1.46 1.55 2ccoA16 LYS 2 HG3 0.01 0.04 -0.39 -0.04 1.46 1.08 2ccoA16 LYS 2 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.61 2ccoA16 LYS 2 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 2ccoA16 LYS 2 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2ccoA16 LYS 2 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2ccoA16 SER 3 H 0.01 0.18 0.13 -0.55 8.46 8.23 2ccoA16 SER 3 HA 0.01 0.18 0.47 -0.75 4.49 4.40 2ccoA16 SER 3 HB2 0.00 0.06 0.07 -0.04 3.95 4.05 2ccoA16 SER 3 HB3 0.00 0.08 0.02 -0.04 3.93 3.99 2ccoA16 GLY 5 H -0.01 0.46 0.08 -0.55 8.43 8.41 2ccoA16 GLY 5 HA2 -0.01 -0.04 0.27 -0.51 4.01 3.72 2ccoA16 GLY 5 HA3 -0.01 -0.06 0.06 -0.51 4.01 3.49 2ccoA16 SER 6 H 0.00 0.41 1.77 -0.55 8.46 10.10 2ccoA16 SER 6 HA 0.01 0.06 0.52 -0.75 4.49 4.33 2ccoA16 SER 6 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2ccoA16 SER 6 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 2ccoA16 SER 7 H 0.01 0.09 0.23 -0.55 8.46 8.25 2ccoA16 SER 7 HA 0.01 0.29 0.91 -0.75 4.49 4.95 2ccoA16 SER 7 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 2ccoA16 SER 7 HB3 0.01 0.02 0.16 -0.04 3.93 4.07 2ccoA16 CYS 8 H 0.02 0.52 -0.05 -0.55 8.50 8.44 2ccoA16 CYS 8 HA 0.03 0.21 0.78 -0.75 4.58 4.85 2ccoA16 CYS 8 HB2 0.04 -0.05 0.12 -0.04 2.97 3.05 2ccoA16 CYS 8 HB3 0.03 0.03 -0.21 -0.04 2.97 2.78 2ccoA16 SER 9 H 0.04 0.16 0.12 -0.55 8.46 8.23 2ccoA16 SER 9 HA 0.02 0.27 0.52 -0.75 4.49 4.54 2ccoA16 SER 9 HB2 0.03 0.11 -0.11 -0.04 3.95 3.94 2ccoA16 SER 9 HB3 0.04 -0.05 -0.27 -0.04 3.93 3.60 2ccoA16 THR 11 H 0.05 0.20 -0.01 -0.55 8.28 7.97 2ccoA16 THR 11 HA 0.09 -0.09 0.41 -0.75 4.39 4.05 2ccoA16 THR 11 HB 0.19 0.03 0.11 -0.04 4.32 4.61 2ccoA16 THR 11 HG23 0.06 -0.00 0.09 -0.04 1.22 1.33 2ccoA16 SER 12 H 0.06 0.52 0.15 -0.55 8.46 8.65 2ccoA16 SER 12 HA 0.07 0.11 0.28 -0.75 4.49 4.19 2ccoA16 SER 12 HB2 0.05 0.17 -0.01 -0.04 3.95 4.12 2ccoA16 SER 12 HB3 0.05 -0.22 0.20 -0.04 3.93 3.91 2ccoA16 TYR 13 H 0.08 -0.02 -0.15 -0.55 8.29 7.65 2ccoA16 TYR 13 HA 0.01 0.01 0.21 -0.75 4.56 4.03 2ccoA16 TYR 13 HB2 0.00 0.25 -0.20 -0.04 3.06 3.08 2ccoA16 TYR 13 HB3 0.00 0.02 0.23 -0.04 2.98 3.20 2ccoA16 TYR 13 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 2ccoA16 TYR 13 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 2ccoA16 ASN 14 H 0.05 -0.23 -0.13 -0.55 8.53 7.67 2ccoA16 ASN 14 HA 0.04 0.30 0.73 -0.75 4.76 5.08 2ccoA16 ASN 14 HB2 0.05 0.14 -0.21 -0.04 2.88 2.82 2ccoA16 ASN 14 HB3 0.04 -0.09 -0.10 -0.04 2.79 2.59 2ccoA16 ASN 14 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 2ccoA16 ASN 14 HD22 0.03 0.08 0.06 -0.04 7.74 7.88 2ccoA16 CYS 15 H -0.00 -0.11 0.06 -0.55 8.50 7.89 2ccoA16 CYS 15 HA 0.01 0.29 0.90 -0.75 4.58 5.03 2ccoA16 CYS 15 HB2 0.01 -0.15 0.13 -0.04 2.97 2.91 2ccoA16 CYS 15 HB3 0.03 0.04 0.11 -0.04 2.97 3.11 2ccoA16 CYS 16 H 0.00 0.75 0.32 -0.55 8.50 9.02 2ccoA16 CYS 16 HA -0.02 0.12 0.40 -0.75 4.58 4.33 2ccoA16 CYS 16 HB2 0.00 0.05 0.03 -0.04 2.97 3.01 2ccoA16 CYS 16 HB3 -0.00 0.00 0.18 -0.04 2.97 3.11 2ccoA16 ARG 17 H 0.00 0.01 -1.07 -0.55 8.46 6.85 2ccoA16 ARG 17 HA 0.02 0.18 0.64 -0.75 4.34 4.43 2ccoA16 ARG 17 HB2 0.05 -0.09 -0.13 -0.04 1.90 1.69 2ccoA16 ARG 17 HB3 0.11 -0.07 -0.13 -0.04 1.80 1.68 2ccoA16 ARG 17 HG2 0.02 0.28 -0.14 -0.04 1.67 1.79 2ccoA16 ARG 17 HG3 0.03 -0.05 -0.10 -0.04 1.67 1.51 2ccoA16 ARG 17 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 2ccoA16 ARG 17 HD3 0.05 0.01 0.09 -0.04 3.22 3.34 2ccoA16 SER 18 H 0.03 -0.03 0.12 -0.55 8.46 8.03 2ccoA16 SER 18 HA -0.02 0.03 0.34 -0.75 4.49 4.10 2ccoA16 SER 18 HB2 -0.05 0.09 0.15 -0.04 3.95 4.10 2ccoA16 SER 18 HB3 -0.05 -0.08 0.27 -0.04 3.93 4.03 2ccoA16 CYS 19 H 0.03 0.22 0.18 -0.55 8.50 8.39 2ccoA16 CYS 19 HA 0.10 0.14 0.82 -0.75 4.58 4.88 2ccoA16 CYS 19 HB2 0.05 0.00 0.03 -0.04 2.97 3.01 2ccoA16 CYS 19 HB3 0.06 0.03 -0.10 -0.04 2.97 2.93 2ccoA16 ASN 20 H 0.11 0.48 0.11 -0.55 8.53 8.68 2ccoA16 ASN 20 HA 0.37 0.27 0.65 -0.75 4.76 5.30 2ccoA16 ASN 20 HB2 0.01 0.12 -0.27 -0.04 2.88 2.69 2ccoA16 ASN 20 HB3 0.05 -0.17 0.10 -0.04 2.79 2.73 2ccoA16 ASN 20 HD21 0.06 0.04 -0.09 -0.04 7.03 7.00 2ccoA16 ASN 20 HD22 0.07 0.07 -0.05 -0.04 7.74 7.79 2ccoA16 TYR 22 H 0.27 0.08 0.14 -0.55 8.29 8.22 2ccoA16 TYR 22 HA 0.02 -0.02 0.30 -0.75 4.56 4.10 2ccoA16 TYR 22 HB2 0.02 -0.03 -0.06 -0.04 3.06 2.95 2ccoA16 TYR 22 HB3 0.01 0.02 0.11 -0.04 2.98 3.08 2ccoA16 TYR 22 HD2 0.03 -0.03 0.10 -0.04 7.15 7.21 2ccoA16 TYR 22 HE2 0.02 -0.00 0.03 -0.04 6.85 6.86 2ccoA16 THR 23 H 0.09 0.30 1.50 -0.55 8.28 9.63 2ccoA16 THR 23 HA 0.03 0.19 0.75 -0.75 4.39 4.60 2ccoA16 THR 23 HB 0.01 0.04 -0.01 -0.04 4.32 4.32 2ccoA16 THR 23 HG23 0.03 0.00 -0.25 -0.04 1.22 0.96 2ccoA16 LYS 24 H 0.06 0.47 0.61 -0.55 8.42 9.00 2ccoA16 LYS 24 HA 0.04 -0.09 0.33 -0.75 4.32 3.84 2ccoA16 LYS 24 HB2 0.01 0.17 0.44 -0.04 1.87 2.45 2ccoA16 LYS 24 HB3 0.01 0.11 0.23 -0.04 1.79 2.09 2ccoA16 LYS 24 HG2 -0.01 -0.07 -0.16 -0.04 1.46 1.18 2ccoA16 LYS 24 HG3 -0.00 0.02 -0.65 -0.04 1.46 0.78 2ccoA16 LYS 24 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.67 2ccoA16 LYS 24 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2ccoA16 LYS 24 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.82 2ccoA16 LYS 24 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2ccoA16 ARG 25 H 0.04 0.05 0.19 -0.55 8.46 8.19 2ccoA16 ARG 25 HA 0.02 0.48 0.81 -0.75 4.34 4.89 2ccoA16 ARG 25 HB2 -0.01 -0.02 -0.06 -0.04 1.90 1.76 2ccoA16 ARG 25 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.75 2ccoA16 ARG 25 HG2 0.01 -0.15 -0.72 -0.04 1.67 0.77 2ccoA16 ARG 25 HG3 -0.00 -0.00 -0.11 -0.04 1.67 1.52 2ccoA16 ARG 25 HD2 0.01 0.15 -0.30 -0.04 3.22 3.03 2ccoA16 ARG 25 HD3 0.01 0.08 -0.26 -0.04 3.22 3.00 2ccoA16 CYS 26 H 0.02 0.70 -0.04 -0.55 8.50 8.63 2ccoA16 CYS 26 HA 0.07 -0.00 0.51 -0.75 4.58 4.40 2ccoA16 CYS 26 HB2 0.02 0.12 -0.53 -0.04 2.97 2.54 2ccoA16 CYS 26 HB3 0.04 -0.09 -0.06 -0.04 2.97 2.81 2ccoA16 TYR 27 H 0.18 0.57 -0.30 -0.55 8.29 8.19 2ccoA16 TYR 27 HA 0.01 0.07 -0.05 -0.75 4.56 3.83 2ccoA16 TYR 27 HB2 0.00 -0.05 -0.43 -0.04 3.06 2.54 2ccoA16 TYR 27 HB3 -0.00 0.06 -0.22 -0.04 2.98 2.78 2ccoA16 TYR 27 HD2 0.01 0.04 -0.20 -0.04 7.15 6.96 2ccoA16 TYR 27 HE2 0.01 -0.04 -0.01 -0.04 6.85 6.77