============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 -13.197 -4.826 -2.364 -99.200 -91.000 TYR 23 0.840 1.219 7.968 -2.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1df6A15 SER 1 H 0.01 0.43 0.17 -0.55 8.46 8.53 1df6A15 SER 1 HA 0.02 0.23 0.28 -0.75 4.49 4.26 1df6A15 SER 1 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1df6A15 SER 1 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1df6A15 CYS 2 H 0.01 0.49 -0.27 -0.55 8.50 8.19 1df6A15 CYS 2 HA 0.03 0.07 0.47 -0.75 4.58 4.39 1df6A15 CYS 2 HB2 0.01 0.24 -0.15 -0.04 2.97 3.03 1df6A15 CYS 2 HB3 0.02 -0.11 -0.72 -0.04 2.97 2.12 1df6A15 VAL 3 H 0.01 0.15 -0.61 -0.55 8.24 7.24 1df6A15 VAL 3 HA -0.08 0.06 0.29 -0.75 4.13 3.64 1df6A15 VAL 3 HB 0.12 -0.10 0.02 -0.04 2.12 2.12 1df6A15 VAL 3 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 1df6A15 VAL 3 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 1df6A15 TYR 4 H 0.12 -0.19 -0.25 -0.55 8.29 7.43 1df6A15 TYR 4 HA 0.00 0.20 0.89 -0.75 4.56 4.90 1df6A15 TYR 4 HB2 0.00 -0.09 0.03 -0.04 3.06 2.96 1df6A15 TYR 4 HB3 0.00 0.01 -0.05 -0.04 2.98 2.90 1df6A15 TYR 4 HD2 0.00 -0.04 -0.05 -0.04 7.15 7.03 1df6A15 TYR 4 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1df6A15 ILE 5 H 0.12 -0.27 -0.07 -0.55 8.25 7.48 1df6A15 ILE 5 HA 0.06 0.11 0.39 -0.75 4.18 4.00 1df6A15 ILE 5 HB 0.04 -0.02 0.06 -0.04 1.89 1.92 1df6A15 ILE 5 HG12 0.05 -0.13 -0.09 -0.04 1.49 1.28 1df6A15 ILE 5 HG13 0.03 -0.03 -0.47 -0.04 1.21 0.71 1df6A15 ILE 5 HG23 0.06 0.00 -0.01 -0.04 0.93 0.95 1df6A15 ILE 5 HD13 0.03 0.03 -0.09 -0.04 0.88 0.80 1df6A15 PRO 6 HA 0.02 0.24 0.78 -0.51 4.44 4.96 1df6A15 PRO 6 HB2 0.02 -0.05 0.02 -0.04 2.28 2.23 1df6A15 PRO 6 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 1df6A15 PRO 6 HG2 0.02 -0.04 0.11 -0.04 2.03 2.07 1df6A15 PRO 6 HG3 0.02 0.12 0.07 -0.04 2.03 2.21 1df6A15 PRO 6 HD2 0.03 0.00 0.17 -0.04 3.68 3.83 1df6A15 PRO 6 HD3 0.03 0.20 0.18 -0.04 3.65 4.02 1df6A15 CYS 7 H 0.02 0.13 -0.01 -0.55 8.50 8.10 1df6A15 CYS 7 HA 0.02 0.15 0.25 -0.75 4.58 4.24 1df6A15 CYS 7 HB2 0.02 0.33 0.13 -0.04 2.97 3.41 1df6A15 CYS 7 HB3 0.01 -0.16 0.04 -0.04 2.97 2.82 1df6A15 THR 8 H 0.01 0.16 0.11 -0.55 8.28 8.02 1df6A15 THR 8 HA 0.01 0.04 0.29 -0.75 4.39 3.98 1df6A15 THR 8 HB 0.01 0.08 0.21 -0.04 4.32 4.57 1df6A15 THR 8 HG23 0.01 -0.03 0.05 -0.04 1.22 1.21 1df6A15 VAL 9 H 0.01 -0.25 -0.42 -0.55 8.24 7.02 1df6A15 VAL 9 HA 0.00 0.23 0.76 -0.75 4.13 4.36 1df6A15 VAL 9 HB 0.00 -0.06 0.01 -0.04 2.12 2.04 1df6A15 VAL 9 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1df6A15 VAL 9 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 1df6A15 THR 10 H -0.00 0.15 0.08 -0.55 8.28 7.97 1df6A15 THR 10 HA -0.01 0.23 0.72 -0.75 4.39 4.57 1df6A15 THR 10 HB -0.02 0.01 0.04 -0.04 4.32 4.31 1df6A15 THR 10 HG23 -0.02 0.06 -0.06 -0.04 1.22 1.17 1df6A15 ALA 11 H 0.00 -0.11 -0.05 -0.55 8.40 7.70 1df6A15 ALA 11 HA 0.01 0.10 0.24 -0.75 4.34 3.93 1df6A15 ALA 11 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1df6A15 LEU 12 H 0.00 0.04 -0.92 -0.55 8.37 6.94 1df6A15 LEU 12 HA 0.00 0.07 0.30 -0.75 4.35 3.97 1df6A15 LEU 12 HB2 -0.00 0.04 -0.00 -0.04 1.64 1.63 1df6A15 LEU 12 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 1df6A15 LEU 12 HG 0.00 -0.18 -0.17 -0.04 1.64 1.26 1df6A15 LEU 12 HD13 -0.00 0.06 -0.01 -0.04 0.93 0.95 1df6A15 LEU 12 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1df6A15 LEU 13 H -0.00 0.37 -0.14 -0.55 8.37 8.04 1df6A15 LEU 13 HA -0.00 0.15 0.59 -0.75 4.35 4.34 1df6A15 LEU 13 HB2 -0.00 0.03 0.15 -0.04 1.64 1.77 1df6A15 LEU 13 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 1df6A15 LEU 13 HG -0.01 0.01 -0.13 -0.04 1.64 1.47 1df6A15 LEU 13 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 1df6A15 LEU 13 HD23 -0.01 -0.05 0.08 -0.04 0.89 0.87 1df6A15 GLY 14 H 0.00 0.31 -0.79 -0.55 8.43 7.41 1df6A15 GLY 14 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 1df6A15 GLY 14 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 1df6A15 CYS 15 H 0.01 0.08 -0.22 -0.55 8.50 7.82 1df6A15 CYS 15 HA 0.02 0.15 -0.13 -0.75 4.58 3.87 1df6A15 CYS 15 HB2 -0.00 -0.21 -0.73 -0.04 2.97 1.98 1df6A15 CYS 15 HB3 -0.01 -0.05 -0.35 -0.04 2.97 2.52 1df6A15 SER 16 H 0.05 0.64 0.06 -0.55 8.46 8.66 1df6A15 SER 16 HA 0.03 -0.10 0.40 -0.75 4.49 4.07 1df6A15 SER 16 HB2 0.06 0.13 0.26 -0.04 3.95 4.35 1df6A15 SER 16 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 1df6A15 CYS 17 H 0.04 0.07 0.20 -0.55 8.50 8.27 1df6A15 CYS 17 HA 0.08 0.11 0.23 -0.75 4.58 4.24 1df6A15 CYS 17 HB2 0.03 0.18 0.16 -0.04 2.97 3.30 1df6A15 CYS 17 HB3 0.02 -0.05 0.11 -0.04 2.97 3.01 1df6A15 SER 18 H 0.08 0.46 0.12 -0.55 8.46 8.57 1df6A15 SER 18 HA -0.02 0.06 0.64 -0.75 4.49 4.42 1df6A15 SER 18 HB2 -0.13 0.04 0.03 -0.04 3.95 3.85 1df6A15 SER 18 HB3 -0.12 -0.03 0.02 -0.04 3.93 3.76 1df6A15 ASN 19 H -0.02 0.20 0.09 -0.55 8.53 8.25 1df6A15 ASN 19 HA -0.02 0.06 0.28 -0.75 4.76 4.32 1df6A15 ASN 19 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 1df6A15 ASN 19 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1df6A15 ASN 19 HD21 -0.08 -0.06 -0.28 -0.04 7.03 6.58 1df6A15 ASN 19 HD22 -0.11 0.05 -0.20 -0.04 7.74 7.44 1df6A15 ARG 20 H -0.01 0.04 -0.45 -0.55 8.46 7.49 1df6A15 ARG 20 HA -0.00 0.12 0.04 -0.75 4.34 3.74 1df6A15 ARG 20 HB2 -0.03 0.15 -0.35 -0.04 1.90 1.63 1df6A15 ARG 20 HB3 -0.02 -0.22 -0.09 -0.04 1.80 1.42 1df6A15 ARG 20 HG2 -0.07 0.09 -0.54 -0.04 1.67 1.11 1df6A15 ARG 20 HG3 -0.04 0.03 -0.21 -0.04 1.67 1.40 1df6A15 ARG 20 HD2 -0.07 -0.09 -0.22 -0.04 3.22 2.80 1df6A15 ARG 20 HD3 -0.16 0.14 0.02 -0.04 3.22 3.18 1df6A15 VAL 21 H 0.05 0.21 -0.38 -0.55 8.24 7.56 1df6A15 VAL 21 HA 0.05 0.08 0.67 -0.75 4.13 4.18 1df6A15 VAL 21 HB 0.16 0.19 0.06 -0.04 2.12 2.48 1df6A15 VAL 21 HG13 0.15 -0.01 -0.14 -0.04 0.97 0.93 1df6A15 VAL 21 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 1df6A15 CYS 22 H 0.03 0.45 -0.03 -0.55 8.50 8.40 1df6A15 CYS 22 HA 0.05 -0.00 0.13 -0.75 4.58 4.01 1df6A15 CYS 22 HB2 -0.02 0.14 0.02 -0.04 2.97 3.07 1df6A15 CYS 22 HB3 0.00 -0.06 -0.09 -0.04 2.97 2.77 1df6A15 TYR 23 H 0.12 0.19 -0.89 -0.55 8.29 7.16 1df6A15 TYR 23 HA -0.00 0.07 0.56 -0.75 4.56 4.44 1df6A15 TYR 23 HB2 -0.00 0.12 -0.04 -0.04 3.06 3.10 1df6A15 TYR 23 HB3 -0.00 -0.09 -0.05 -0.04 2.98 2.80 1df6A15 TYR 23 HD2 -0.00 0.04 -0.49 -0.04 7.15 6.66 1df6A15 TYR 23 HE2 -0.00 0.06 -0.09 -0.04 6.85 6.78 1df6A15 ASN 24 H -0.07 0.66 -0.03 -0.55 8.53 8.54 1df6A15 ASN 24 HA 0.05 0.31 0.88 -0.75 4.76 5.24 1df6A15 ASN 24 HB2 -0.01 -0.16 -0.39 -0.04 2.88 2.28 1df6A15 ASN 24 HB3 -0.02 0.05 0.09 -0.04 2.79 2.87 1df6A15 ASN 24 HD21 0.01 -0.04 0.09 -0.04 7.03 7.06 1df6A15 ASN 24 HD22 0.02 0.08 0.11 -0.04 7.74 7.91 1df6A15 GLY 25 H 0.18 0.27 -0.60 -0.55 8.43 7.73 1df6A15 GLY 25 HA2 0.11 0.00 0.31 -0.51 4.01 3.92 1df6A15 GLY 25 HA3 0.07 0.14 0.62 -0.51 4.01 4.33 1df6A15 ILE 26 H 0.03 0.39 -1.11 -0.55 8.25 7.02 1df6A15 ILE 26 HA 0.10 0.14 0.69 -0.75 4.18 4.36 1df6A15 ILE 26 HB -0.06 0.04 0.01 -0.04 1.89 1.84 1df6A15 ILE 26 HG12 0.00 0.04 0.01 -0.04 1.49 1.50 1df6A15 ILE 26 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.11 1df6A15 ILE 26 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1df6A15 ILE 26 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.79 1df6A15 PRO 27 HA -1.14 0.22 0.31 -0.51 4.44 3.32 1df6A15 PRO 27 HB2 -0.27 -0.15 0.09 -0.04 2.28 1.91 1df6A15 PRO 27 HB3 -0.65 0.09 0.08 -0.04 2.02 1.50 1df6A15 PRO 27 HG2 -0.17 0.02 0.01 -0.04 2.03 1.85 1df6A15 PRO 27 HG3 -0.11 0.05 0.05 -0.04 2.03 1.98 1df6A15 PRO 27 HD2 -0.14 0.10 0.15 -0.04 3.68 3.75 1df6A15 PRO 27 HD3 -0.18 0.17 0.16 -0.04 3.65 3.76 1df6A15 CYS 28 H -0.22 0.30 0.20 -0.55 8.50 8.23 1df6A15 CYS 28 HA -0.09 0.12 0.57 -0.75 4.58 4.43 1df6A15 CYS 28 HB2 -0.06 -0.01 -0.06 -0.04 2.97 2.80 1df6A15 CYS 28 HB3 -0.05 -0.04 0.11 -0.04 2.97 2.95 1df6A15 ALA 29 H -0.11 -0.03 0.11 -0.55 8.40 7.82 1df6A15 ALA 29 HA -0.03 0.02 0.33 -0.75 4.34 3.90 1df6A15 ALA 29 HB3 -0.03 0.03 0.00 -0.04 1.41 1.37 1df6A15 GLU 30 H -0.01 0.06 0.10 -0.55 8.60 8.21 1df6A15 GLU 30 HA 0.00 -0.04 0.24 -0.75 4.29 3.74 1df6A15 GLU 30 HB2 -0.00 0.00 -0.08 -0.04 2.09 1.97 1df6A15 GLU 30 HB3 -0.01 0.15 -0.04 -0.04 1.99 2.05 1df6A15 GLU 30 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1df6A15 GLU 30 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32