============================================================================= 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 14.604 -4.848 9.003 -99.200 -91.000 TYR 19 0.840 17.710 -4.501 -10.523 -99.200 -91.000 TYR 24 0.840 14.199 2.454 -4.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ccoA13 CYS 1 HA 0.01 0.03 0.15 -0.75 4.58 4.02 2ccoA13 CYS 1 HB2 0.00 -0.18 -0.24 -0.04 2.97 2.51 2ccoA13 CYS 1 HB3 0.01 0.04 -0.12 -0.04 2.97 2.85 2ccoA13 LYS 2 H 0.01 0.35 0.38 -0.55 8.42 8.60 2ccoA13 LYS 2 HA 0.01 0.19 0.96 -0.75 4.32 4.72 2ccoA13 LYS 2 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2ccoA13 LYS 2 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 2ccoA13 LYS 2 HG2 0.01 0.10 0.01 -0.04 1.46 1.53 2ccoA13 LYS 2 HG3 0.01 0.05 -0.30 -0.04 1.46 1.18 2ccoA13 LYS 2 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2ccoA13 LYS 2 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 2ccoA13 LYS 2 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2ccoA13 LYS 2 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2ccoA13 SER 3 H 0.01 0.19 0.14 -0.55 8.46 8.25 2ccoA13 SER 3 HA 0.01 0.15 0.55 -0.75 4.49 4.45 2ccoA13 SER 3 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 2ccoA13 SER 3 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 2ccoA13 GLY 5 H -0.01 0.39 0.06 -0.55 8.43 8.33 2ccoA13 GLY 5 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 2ccoA13 GLY 5 HA3 -0.01 -0.06 0.07 -0.51 4.01 3.51 2ccoA13 SER 6 H 0.00 0.42 2.57 -0.55 8.46 10.90 2ccoA13 SER 6 HA 0.01 0.06 0.52 -0.75 4.49 4.33 2ccoA13 SER 6 HB2 0.01 -0.08 0.05 -0.04 3.95 3.90 2ccoA13 SER 6 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2ccoA13 SER 7 H 0.01 0.10 0.23 -0.55 8.46 8.25 2ccoA13 SER 7 HA 0.01 0.27 0.88 -0.75 4.49 4.90 2ccoA13 SER 7 HB2 0.01 -0.07 0.13 -0.04 3.95 3.97 2ccoA13 SER 7 HB3 0.01 0.12 0.15 -0.04 3.93 4.17 2ccoA13 CYS 8 H 0.01 0.60 0.04 -0.55 8.50 8.61 2ccoA13 CYS 8 HA 0.02 0.21 0.81 -0.75 4.58 4.87 2ccoA13 CYS 8 HB2 0.02 -0.01 0.10 -0.04 2.97 3.04 2ccoA13 CYS 8 HB3 0.02 0.03 -0.21 -0.04 2.97 2.77 2ccoA13 SER 9 H 0.02 0.12 0.12 -0.55 8.46 8.17 2ccoA13 SER 9 HA 0.01 0.28 0.56 -0.75 4.49 4.58 2ccoA13 SER 9 HB2 0.02 0.12 -0.09 -0.04 3.95 3.95 2ccoA13 SER 9 HB3 0.03 -0.06 -0.18 -0.04 3.93 3.69 2ccoA13 THR 11 H 0.03 0.18 0.02 -0.55 8.28 7.96 2ccoA13 THR 11 HA 0.07 -0.07 0.41 -0.75 4.39 4.04 2ccoA13 THR 11 HB 0.21 0.04 0.13 -0.04 4.32 4.66 2ccoA13 THR 11 HG23 0.06 0.00 0.08 -0.04 1.22 1.32 2ccoA13 SER 12 H 0.05 0.59 -0.19 -0.55 8.46 8.36 2ccoA13 SER 12 HA 0.07 0.13 0.28 -0.75 4.49 4.22 2ccoA13 SER 12 HB2 0.04 -0.11 0.12 -0.04 3.95 3.96 2ccoA13 SER 12 HB3 0.05 0.15 -0.03 -0.04 3.93 4.05 2ccoA13 TYR 13 H 0.08 0.00 -0.27 -0.55 8.29 7.55 2ccoA13 TYR 13 HA -0.00 0.02 0.21 -0.75 4.56 4.03 2ccoA13 TYR 13 HB2 -0.00 0.24 -0.17 -0.04 3.06 3.09 2ccoA13 TYR 13 HB3 -0.00 0.01 0.22 -0.04 2.98 3.16 2ccoA13 TYR 13 HD2 -0.00 0.09 -0.10 -0.04 7.15 7.10 2ccoA13 TYR 13 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 2ccoA13 ASN 14 H 0.05 -0.21 -0.28 -0.55 8.53 7.54 2ccoA13 ASN 14 HA 0.04 0.33 0.78 -0.75 4.76 5.16 2ccoA13 ASN 14 HB2 0.05 0.15 -0.19 -0.04 2.88 2.85 2ccoA13 ASN 14 HB3 0.03 -0.11 -0.10 -0.04 2.79 2.57 2ccoA13 ASN 14 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 2ccoA13 ASN 14 HD22 0.03 0.09 0.04 -0.04 7.74 7.87 2ccoA13 CYS 15 H -0.01 -0.08 0.00 -0.55 8.50 7.87 2ccoA13 CYS 15 HA 0.01 0.28 0.93 -0.75 4.58 5.05 2ccoA13 CYS 15 HB2 -0.00 -0.12 0.02 -0.04 2.97 2.83 2ccoA13 CYS 15 HB3 0.02 0.01 0.13 -0.04 2.97 3.08 2ccoA13 CYS 16 H 0.00 0.82 0.33 -0.55 8.50 9.11 2ccoA13 CYS 16 HA -0.01 0.11 0.28 -0.75 4.58 4.20 2ccoA13 CYS 16 HB2 0.00 -0.05 -0.06 -0.04 2.97 2.82 2ccoA13 CYS 16 HB3 -0.00 0.03 0.06 -0.04 2.97 3.01 2ccoA13 ARG 17 H 0.00 -0.14 -0.82 -0.55 8.46 6.95 2ccoA13 ARG 17 HA -0.01 0.23 0.84 -0.75 4.34 4.65 2ccoA13 ARG 17 HB2 0.05 -0.14 0.06 -0.04 1.90 1.84 2ccoA13 ARG 17 HB3 0.06 0.02 -0.06 -0.04 1.80 1.78 2ccoA13 ARG 17 HG2 0.02 -0.05 -0.42 -0.04 1.67 1.17 2ccoA13 ARG 17 HG3 0.04 -0.03 -0.09 -0.04 1.67 1.55 2ccoA13 ARG 17 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.18 2ccoA13 ARG 17 HD3 0.01 0.15 0.00 -0.04 3.22 3.34 2ccoA13 SER 18 H 0.02 0.10 0.16 -0.55 8.46 8.20 2ccoA13 SER 18 HA -0.05 0.06 0.33 -0.75 4.49 4.07 2ccoA13 SER 18 HB2 -0.07 -0.02 -0.21 -0.04 3.95 3.60 2ccoA13 SER 18 HB3 -0.11 -0.00 0.18 -0.04 3.93 3.97 2ccoA13 CYS 19 H -0.02 0.22 0.17 -0.55 8.50 8.32 2ccoA13 CYS 19 HA 0.07 0.10 0.73 -0.75 4.58 4.72 2ccoA13 CYS 19 HB2 0.01 -0.00 0.00 -0.04 2.97 2.94 2ccoA13 CYS 19 HB3 0.01 0.05 -0.08 -0.04 2.97 2.90 2ccoA13 ASN 20 H 0.08 0.35 0.05 -0.55 8.53 8.46 2ccoA13 ASN 20 HA 0.33 0.26 0.65 -0.75 4.76 5.24 2ccoA13 ASN 20 HB2 0.04 0.11 -0.26 -0.04 2.88 2.73 2ccoA13 ASN 20 HB3 0.04 -0.12 0.13 -0.04 2.79 2.80 2ccoA13 ASN 20 HD21 0.24 0.05 0.05 -0.04 7.03 7.33 2ccoA13 ASN 20 HD22 0.21 0.11 -0.15 -0.04 7.74 7.87 2ccoA13 TYR 22 H 0.05 0.07 0.15 -0.55 8.29 8.00 2ccoA13 TYR 22 HA 0.02 -0.02 0.29 -0.75 4.56 4.09 2ccoA13 TYR 22 HB2 0.03 -0.02 -0.06 -0.04 3.06 2.96 2ccoA13 TYR 22 HB3 0.01 0.02 0.12 -0.04 2.98 3.08 2ccoA13 TYR 22 HD2 0.04 0.01 0.05 -0.04 7.15 7.20 2ccoA13 TYR 22 HE2 0.02 0.01 0.02 -0.04 6.85 6.86 2ccoA13 THR 23 H 0.05 0.29 1.57 -0.55 8.28 9.64 2ccoA13 THR 23 HA 0.04 0.19 0.79 -0.75 4.39 4.67 2ccoA13 THR 23 HB 0.01 0.04 0.01 -0.04 4.32 4.34 2ccoA13 THR 23 HG23 0.03 0.00 -0.22 -0.04 1.22 1.00 2ccoA13 LYS 24 H 0.02 0.49 0.60 -0.55 8.42 8.98 2ccoA13 LYS 24 HA 0.00 -0.11 0.32 -0.75 4.32 3.78 2ccoA13 LYS 24 HB2 0.01 0.17 0.42 -0.04 1.87 2.42 2ccoA13 LYS 24 HB3 0.00 0.11 0.24 -0.04 1.79 2.10 2ccoA13 LYS 24 HG2 -0.02 -0.07 -0.14 -0.04 1.46 1.19 2ccoA13 LYS 24 HG3 0.01 -0.03 -0.62 -0.04 1.46 0.78 2ccoA13 LYS 24 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2ccoA13 LYS 24 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 2ccoA13 LYS 24 HE2 0.01 0.12 -0.08 -0.04 2.99 3.00 2ccoA13 LYS 24 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2ccoA13 ARG 25 H 0.02 0.05 0.18 -0.55 8.46 8.16 2ccoA13 ARG 25 HA 0.01 0.46 0.81 -0.75 4.34 4.86 2ccoA13 ARG 25 HB2 -0.00 -0.04 -0.04 -0.04 1.90 1.78 2ccoA13 ARG 25 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 2ccoA13 ARG 25 HG2 0.01 0.14 -0.34 -0.04 1.67 1.44 2ccoA13 ARG 25 HG3 0.01 -0.08 -0.66 -0.04 1.67 0.90 2ccoA13 ARG 25 HD2 -0.00 -0.08 -0.02 -0.04 3.22 3.08 2ccoA13 ARG 25 HD3 -0.00 0.17 0.04 -0.04 3.22 3.39 2ccoA13 CYS 26 H 0.02 0.74 -0.08 -0.55 8.50 8.63 2ccoA13 CYS 26 HA 0.05 -0.03 0.47 -0.75 4.58 4.31 2ccoA13 CYS 26 HB2 0.02 0.11 -0.56 -0.04 2.97 2.50 2ccoA13 CYS 26 HB3 0.03 -0.08 -0.00 -0.04 2.97 2.88 2ccoA13 TYR 27 H 0.16 0.56 -0.12 -0.55 8.29 8.33 2ccoA13 TYR 27 HA 0.00 0.08 -0.02 -0.75 4.56 3.87 2ccoA13 TYR 27 HB2 -0.01 -0.01 -0.37 -0.04 3.06 2.62 2ccoA13 TYR 27 HB3 -0.01 0.00 -0.13 -0.04 2.98 2.80 2ccoA13 TYR 27 HD2 0.00 0.04 -0.12 -0.04 7.15 7.03 2ccoA13 TYR 27 HE2 0.02 -0.03 0.00 -0.04 6.85 6.80