============================================================================= 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 14.532 -4.388 9.368 -99.200 -91.000 TYR 19 0.840 17.331 -4.709 -10.068 -99.200 -91.000 TYR 24 0.840 14.372 2.655 -4.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ccoA19 CYS 1 HA 0.01 0.01 0.11 -0.75 4.58 3.95 2ccoA19 CYS 1 HB2 -0.01 -0.19 -0.22 -0.04 2.97 2.51 2ccoA19 CYS 1 HB3 -0.01 0.04 -0.12 -0.04 2.97 2.84 2ccoA19 LYS 2 H 0.00 0.30 0.25 -0.55 8.42 8.42 2ccoA19 LYS 2 HA 0.01 0.18 0.95 -0.75 4.32 4.70 2ccoA19 LYS 2 HB2 0.01 -0.01 0.15 -0.04 1.87 1.97 2ccoA19 LYS 2 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 2ccoA19 LYS 2 HG2 0.01 0.05 -0.13 -0.04 1.46 1.35 2ccoA19 LYS 2 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2ccoA19 LYS 2 HD2 0.01 -0.09 0.09 -0.04 1.69 1.66 2ccoA19 LYS 2 HD3 0.01 0.11 0.05 -0.04 1.68 1.80 2ccoA19 LYS 2 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 2ccoA19 LYS 2 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2ccoA19 SER 3 H 0.01 0.16 0.14 -0.55 8.46 8.23 2ccoA19 SER 3 HA 0.01 0.18 0.56 -0.75 4.49 4.48 2ccoA19 SER 3 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 2ccoA19 SER 3 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 2ccoA19 GLY 5 H -0.01 0.46 0.07 -0.55 8.43 8.41 2ccoA19 GLY 5 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 2ccoA19 GLY 5 HA3 -0.00 -0.06 0.10 -0.51 4.01 3.54 2ccoA19 SER 6 H 0.01 0.30 0.13 -0.55 8.46 8.35 2ccoA19 SER 6 HA 0.00 0.07 0.49 -0.75 4.49 4.30 2ccoA19 SER 6 HB2 0.01 -0.03 0.13 -0.04 3.95 4.01 2ccoA19 SER 6 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 2ccoA19 SER 7 H 0.00 0.10 0.23 -0.55 8.46 8.24 2ccoA19 SER 7 HA -0.00 0.29 0.94 -0.75 4.49 4.96 2ccoA19 SER 7 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 2ccoA19 SER 7 HB3 -0.00 0.12 0.16 -0.04 3.93 4.16 2ccoA19 CYS 8 H 0.00 0.60 -0.00 -0.55 8.50 8.54 2ccoA19 CYS 8 HA 0.02 0.20 0.78 -0.75 4.58 4.82 2ccoA19 CYS 8 HB2 0.03 -0.01 0.09 -0.04 2.97 3.03 2ccoA19 CYS 8 HB3 0.02 0.03 -0.24 -0.04 2.97 2.75 2ccoA19 SER 9 H 0.03 0.13 0.12 -0.55 8.46 8.19 2ccoA19 SER 9 HA 0.01 0.28 0.55 -0.75 4.49 4.58 2ccoA19 SER 9 HB2 0.02 0.13 -0.10 -0.04 3.95 3.95 2ccoA19 SER 9 HB3 0.03 -0.07 -0.21 -0.04 3.93 3.64 2ccoA19 THR 11 H 0.04 0.18 0.02 -0.55 8.28 7.97 2ccoA19 THR 11 HA 0.13 -0.07 0.41 -0.75 4.39 4.10 2ccoA19 THR 11 HB 0.05 0.02 0.08 -0.04 4.32 4.43 2ccoA19 THR 11 HG23 0.17 0.01 0.06 -0.04 1.22 1.42 2ccoA19 SER 12 H 0.07 0.61 -0.14 -0.55 8.46 8.45 2ccoA19 SER 12 HA 0.06 0.13 0.28 -0.75 4.49 4.20 2ccoA19 SER 12 HB2 0.05 -0.08 0.12 -0.04 3.95 4.00 2ccoA19 SER 12 HB3 0.05 0.13 -0.04 -0.04 3.93 4.03 2ccoA19 TYR 13 H 0.13 -0.01 -0.38 -0.55 8.29 7.48 2ccoA19 TYR 13 HA 0.01 0.01 0.21 -0.75 4.56 4.03 2ccoA19 TYR 13 HB2 0.01 0.15 -0.43 -0.04 3.06 2.74 2ccoA19 TYR 13 HB3 0.01 0.04 0.21 -0.04 2.98 3.19 2ccoA19 TYR 13 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 2ccoA19 TYR 13 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2ccoA19 ASN 14 H 0.05 -0.17 -0.34 -0.55 8.53 7.52 2ccoA19 ASN 14 HA 0.03 0.33 0.80 -0.75 4.76 5.16 2ccoA19 ASN 14 HB2 0.05 0.18 -0.24 -0.04 2.88 2.83 2ccoA19 ASN 14 HB3 0.03 -0.10 -0.11 -0.04 2.79 2.58 2ccoA19 ASN 14 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 2ccoA19 ASN 14 HD22 0.03 0.10 0.05 -0.04 7.74 7.88 2ccoA19 CYS 15 H -0.01 0.04 -0.06 -0.55 8.50 7.91 2ccoA19 CYS 15 HA 0.01 0.23 0.99 -0.75 4.58 5.06 2ccoA19 CYS 15 HB2 0.01 -0.11 -0.00 -0.04 2.97 2.83 2ccoA19 CYS 15 HB3 0.03 0.02 0.10 -0.04 2.97 3.07 2ccoA19 CYS 16 H -0.00 0.79 0.31 -0.55 8.50 9.05 2ccoA19 CYS 16 HA -0.03 0.08 0.27 -0.75 4.58 4.16 2ccoA19 CYS 16 HB2 -0.00 -0.06 0.02 -0.04 2.97 2.89 2ccoA19 CYS 16 HB3 -0.01 0.01 0.04 -0.04 2.97 2.97 2ccoA19 ARG 17 H 0.00 -0.13 -0.73 -0.55 8.46 7.04 2ccoA19 ARG 17 HA -0.02 0.23 0.87 -0.75 4.34 4.66 2ccoA19 ARG 17 HB2 0.04 -0.13 0.04 -0.04 1.90 1.81 2ccoA19 ARG 17 HB3 0.00 0.01 -0.06 -0.04 1.80 1.72 2ccoA19 ARG 17 HG2 0.00 -0.02 -0.43 -0.04 1.67 1.19 2ccoA19 ARG 17 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.54 2ccoA19 ARG 17 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2ccoA19 ARG 17 HD3 -0.02 0.13 0.05 -0.04 3.22 3.33 2ccoA19 SER 18 H 0.04 0.15 0.16 -0.55 8.46 8.27 2ccoA19 SER 18 HA 0.01 0.07 0.33 -0.75 4.49 4.15 2ccoA19 SER 18 HB2 -0.00 0.30 0.17 -0.04 3.95 4.37 2ccoA19 SER 18 HB3 0.10 0.00 -0.09 -0.04 3.93 3.90 2ccoA19 CYS 19 H 0.10 0.22 0.17 -0.55 8.50 8.44 2ccoA19 CYS 19 HA 0.06 0.10 0.76 -0.75 4.58 4.74 2ccoA19 CYS 19 HB2 0.05 0.01 0.01 -0.04 2.97 2.99 2ccoA19 CYS 19 HB3 0.07 0.04 -0.05 -0.04 2.97 2.99 2ccoA19 ASN 20 H -0.01 0.39 0.10 -0.55 8.53 8.47 2ccoA19 ASN 20 HA -0.22 0.26 0.65 -0.75 4.76 4.70 2ccoA19 ASN 20 HB2 -0.28 0.16 -0.35 -0.04 2.88 2.37 2ccoA19 ASN 20 HB3 -0.10 -0.29 0.16 -0.04 2.79 2.51 2ccoA19 ASN 20 HD21 -0.15 0.02 0.02 -0.04 7.03 6.88 2ccoA19 ASN 20 HD22 -0.15 0.11 -0.16 -0.04 7.74 7.50 2ccoA19 TYR 22 H 0.13 0.08 0.13 -0.55 8.29 8.08 2ccoA19 TYR 22 HA -0.02 -0.02 0.29 -0.75 4.56 4.05 2ccoA19 TYR 22 HB2 -0.05 -0.03 -0.03 -0.04 3.06 2.91 2ccoA19 TYR 22 HB3 -0.03 0.02 0.14 -0.04 2.98 3.07 2ccoA19 TYR 22 HD2 -0.01 -0.03 0.10 -0.04 7.15 7.16 2ccoA19 TYR 22 HE2 0.01 -0.00 0.02 -0.04 6.85 6.84 2ccoA19 THR 23 H -0.00 0.31 1.51 -0.55 8.28 9.55 2ccoA19 THR 23 HA -0.00 0.17 0.72 -0.75 4.39 4.53 2ccoA19 THR 23 HB -0.02 0.05 0.01 -0.04 4.32 4.31 2ccoA19 THR 23 HG23 -0.01 -0.00 -0.30 -0.04 1.22 0.87 2ccoA19 LYS 24 H -0.03 0.46 0.60 -0.55 8.42 8.90 2ccoA19 LYS 24 HA -0.02 -0.10 0.33 -0.75 4.32 3.78 2ccoA19 LYS 24 HB2 -0.02 0.15 0.48 -0.04 1.87 2.44 2ccoA19 LYS 24 HB3 -0.02 0.16 0.27 -0.04 1.79 2.15 2ccoA19 LYS 24 HG2 -0.05 -0.09 -0.18 -0.04 1.46 1.09 2ccoA19 LYS 24 HG3 -0.04 0.10 -0.55 -0.04 1.46 0.93 2ccoA19 LYS 24 HD2 -0.03 0.04 0.01 -0.04 1.69 1.66 2ccoA19 LYS 24 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2ccoA19 LYS 24 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2ccoA19 LYS 24 HE3 -0.08 -0.05 -0.08 -0.04 2.99 2.74 2ccoA19 ARG 25 H -0.04 0.04 0.23 -0.55 8.46 8.15 2ccoA19 ARG 25 HA -0.01 0.48 0.82 -0.75 4.34 4.88 2ccoA19 ARG 25 HB2 -0.05 -0.01 -0.06 -0.04 1.90 1.75 2ccoA19 ARG 25 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.77 2ccoA19 ARG 25 HG2 -0.01 0.17 -0.22 -0.04 1.67 1.57 2ccoA19 ARG 25 HG3 -0.02 -0.20 -0.35 -0.04 1.67 1.05 2ccoA19 ARG 25 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2ccoA19 ARG 25 HD3 -0.01 0.06 0.02 -0.04 3.22 3.25 2ccoA19 CYS 26 H 0.00 0.68 0.03 -0.55 8.50 8.66 2ccoA19 CYS 26 HA 0.03 -0.07 0.45 -0.75 4.58 4.23 2ccoA19 CYS 26 HB2 0.02 0.14 -0.43 -0.04 2.97 2.66 2ccoA19 CYS 26 HB3 0.03 -0.09 -0.06 -0.04 2.97 2.81 2ccoA19 TYR 27 H 0.14 0.51 -0.16 -0.55 8.29 8.22 2ccoA19 TYR 27 HA 0.02 0.07 -0.08 -0.75 4.56 3.82 2ccoA19 TYR 27 HB2 0.01 0.04 -0.38 -0.04 3.06 2.69 2ccoA19 TYR 27 HB3 0.00 -0.02 -0.14 -0.04 2.98 2.78 2ccoA19 TYR 27 HD2 0.01 0.12 0.02 -0.04 7.15 7.26 2ccoA19 TYR 27 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81