============================================================================= 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 -12.594 -5.071 -2.559 -99.200 -91.000 TYR 23 0.840 0.884 8.088 -1.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1df6A13 SER 1 H 0.01 0.44 0.18 -0.55 8.46 8.55 1df6A13 SER 1 HA 0.02 0.11 0.31 -0.75 4.49 4.17 1df6A13 SER 1 HB2 0.02 -0.07 0.10 -0.04 3.95 3.95 1df6A13 SER 1 HB3 0.01 0.12 0.08 -0.04 3.93 4.10 1df6A13 CYS 2 H 0.02 0.47 -0.35 -0.55 8.50 8.09 1df6A13 CYS 2 HA 0.03 0.09 0.55 -0.75 4.58 4.50 1df6A13 CYS 2 HB2 0.02 0.05 -0.01 -0.04 2.97 2.99 1df6A13 CYS 2 HB3 0.02 -0.10 -0.45 -0.04 2.97 2.41 1df6A13 VAL 3 H 0.02 0.15 -0.59 -0.55 8.24 7.28 1df6A13 VAL 3 HA -0.08 0.05 0.29 -0.75 4.13 3.63 1df6A13 VAL 3 HB 0.15 -0.09 0.02 -0.04 2.12 2.15 1df6A13 VAL 3 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 1df6A13 VAL 3 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 1df6A13 TYR 4 H 0.13 -0.08 -0.32 -0.55 8.29 7.47 1df6A13 TYR 4 HA 0.01 0.21 0.83 -0.75 4.56 4.84 1df6A13 TYR 4 HB2 0.00 -0.11 0.07 -0.04 3.06 2.98 1df6A13 TYR 4 HB3 0.00 0.02 -0.05 -0.04 2.98 2.92 1df6A13 TYR 4 HD2 0.00 -0.04 -0.07 -0.04 7.15 7.01 1df6A13 TYR 4 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 1df6A13 ILE 5 H 0.16 -0.06 0.00 -0.55 8.25 7.80 1df6A13 ILE 5 HA 0.07 0.11 0.37 -0.75 4.18 3.97 1df6A13 ILE 5 HB 0.04 -0.09 -0.14 -0.04 1.89 1.66 1df6A13 ILE 5 HG12 0.07 0.03 0.04 -0.04 1.49 1.58 1df6A13 ILE 5 HG13 0.07 -0.20 0.02 -0.04 1.21 1.06 1df6A13 ILE 5 HG23 0.04 0.02 0.01 -0.04 0.93 0.96 1df6A13 ILE 5 HD13 0.03 0.03 -0.08 -0.04 0.88 0.82 1df6A13 PRO 6 HA 0.02 0.14 0.41 -0.51 4.44 4.51 1df6A13 PRO 6 HB2 0.02 -0.12 0.04 -0.04 2.28 2.19 1df6A13 PRO 6 HB3 0.02 0.07 0.11 -0.04 2.02 2.17 1df6A13 PRO 6 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 1df6A13 PRO 6 HG3 0.02 0.10 0.11 -0.04 2.03 2.22 1df6A13 PRO 6 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 1df6A13 PRO 6 HD3 0.04 0.29 0.23 -0.04 3.65 4.17 1df6A13 CYS 7 H 0.02 0.06 -0.36 -0.55 8.50 7.67 1df6A13 CYS 7 HA 0.02 0.16 0.25 -0.75 4.58 4.26 1df6A13 CYS 7 HB2 0.02 0.32 0.13 -0.04 2.97 3.40 1df6A13 CYS 7 HB3 0.02 -0.15 -0.00 -0.04 2.97 2.79 1df6A13 THR 8 H 0.02 0.17 0.06 -0.55 8.28 7.98 1df6A13 THR 8 HA 0.01 0.04 0.28 -0.75 4.39 3.97 1df6A13 THR 8 HB 0.01 0.07 0.19 -0.04 4.32 4.55 1df6A13 THR 8 HG23 0.02 -0.05 -0.00 -0.04 1.22 1.15 1df6A13 VAL 9 H 0.01 -0.23 -0.52 -0.55 8.24 6.95 1df6A13 VAL 9 HA 0.00 0.22 0.78 -0.75 4.13 4.38 1df6A13 VAL 9 HB 0.01 -0.01 0.04 -0.04 2.12 2.11 1df6A13 VAL 9 HG13 0.00 0.01 -0.08 -0.04 0.97 0.85 1df6A13 VAL 9 HG23 0.01 0.05 -0.07 -0.04 0.95 0.89 1df6A13 THR 10 H 0.00 0.20 0.07 -0.55 8.28 8.00 1df6A13 THR 10 HA -0.01 0.23 0.72 -0.75 4.39 4.57 1df6A13 THR 10 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1df6A13 THR 10 HG23 -0.01 0.08 -0.05 -0.04 1.22 1.20 1df6A13 ALA 11 H 0.01 -0.08 -0.22 -0.55 8.40 7.56 1df6A13 ALA 11 HA 0.01 0.11 0.32 -0.75 4.34 4.03 1df6A13 ALA 11 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1df6A13 LEU 12 H 0.00 0.07 -0.79 -0.55 8.37 7.11 1df6A13 LEU 12 HA 0.00 0.08 0.30 -0.75 4.35 3.97 1df6A13 LEU 12 HB2 -0.00 0.01 0.01 -0.04 1.64 1.61 1df6A13 LEU 12 HB3 0.00 0.04 -0.03 -0.04 1.64 1.61 1df6A13 LEU 12 HG 0.00 -0.13 -0.12 -0.04 1.64 1.35 1df6A13 LEU 12 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1df6A13 LEU 12 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1df6A13 LEU 13 H -0.00 0.28 -0.21 -0.55 8.37 7.89 1df6A13 LEU 13 HA -0.00 0.16 0.60 -0.75 4.35 4.35 1df6A13 LEU 13 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 1df6A13 LEU 13 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1df6A13 LEU 13 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 1df6A13 LEU 13 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.78 1df6A13 LEU 13 HD23 -0.01 -0.04 0.07 -0.04 0.89 0.86 1df6A13 GLY 14 H 0.00 0.18 -0.73 -0.55 8.43 7.34 1df6A13 GLY 14 HA2 0.01 0.06 0.21 -0.51 4.01 3.78 1df6A13 GLY 14 HA3 0.01 0.13 0.60 -0.51 4.01 4.24 1df6A13 CYS 15 H 0.01 0.09 -0.09 -0.55 8.50 7.96 1df6A13 CYS 15 HA 0.02 0.20 0.17 -0.75 4.58 4.22 1df6A13 CYS 15 HB2 -0.01 0.16 -0.15 -0.04 2.97 2.92 1df6A13 CYS 15 HB3 0.00 -0.21 -0.22 -0.04 2.97 2.50 1df6A13 SER 16 H 0.05 0.52 0.31 -0.55 8.46 8.79 1df6A13 SER 16 HA 0.03 -0.07 0.49 -0.75 4.49 4.18 1df6A13 SER 16 HB2 0.06 0.08 0.25 -0.04 3.95 4.29 1df6A13 SER 16 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 1df6A13 CYS 17 H 0.04 0.10 0.22 -0.55 8.50 8.31 1df6A13 CYS 17 HA 0.09 0.10 0.36 -0.75 4.58 4.38 1df6A13 CYS 17 HB2 0.04 0.17 0.17 -0.04 2.97 3.30 1df6A13 CYS 17 HB3 0.02 -0.05 0.11 -0.04 2.97 3.01 1df6A13 SER 18 H 0.08 0.59 0.16 -0.55 8.46 8.75 1df6A13 SER 18 HA -0.02 0.06 0.60 -0.75 4.49 4.37 1df6A13 SER 18 HB2 -0.16 -0.03 -0.00 -0.04 3.95 3.72 1df6A13 SER 18 HB3 -0.10 0.11 -0.12 -0.04 3.93 3.78 1df6A13 ASN 19 H -0.03 0.19 0.10 -0.55 8.53 8.24 1df6A13 ASN 19 HA -0.03 0.05 0.29 -0.75 4.76 4.32 1df6A13 ASN 19 HB2 -0.01 0.02 0.15 -0.04 2.88 2.99 1df6A13 ASN 19 HB3 -0.04 -0.00 0.00 -0.04 2.79 2.71 1df6A13 ASN 19 HD21 -0.11 -0.09 -0.34 -0.04 7.03 6.45 1df6A13 ASN 19 HD22 -0.09 0.03 -0.18 -0.04 7.74 7.46 1df6A13 ARG 20 H -0.01 0.03 -0.46 -0.55 8.46 7.47 1df6A13 ARG 20 HA -0.00 0.14 0.00 -0.75 4.34 3.72 1df6A13 ARG 20 HB2 -0.03 0.10 -0.39 -0.04 1.90 1.54 1df6A13 ARG 20 HB3 -0.03 -0.17 -0.10 -0.04 1.80 1.46 1df6A13 ARG 20 HG2 -0.09 0.19 -0.21 -0.04 1.67 1.53 1df6A13 ARG 20 HG3 -0.05 -0.05 -0.14 -0.04 1.67 1.38 1df6A13 ARG 20 HD2 -0.14 -0.06 0.00 -0.04 3.22 2.99 1df6A13 ARG 20 HD3 -0.15 0.07 0.00 -0.04 3.22 3.10 1df6A13 VAL 21 H 0.05 0.29 -0.40 -0.55 8.24 7.64 1df6A13 VAL 21 HA 0.05 0.01 0.70 -0.75 4.13 4.13 1df6A13 VAL 21 HB 0.16 0.17 0.04 -0.04 2.12 2.45 1df6A13 VAL 21 HG13 0.11 0.00 -0.12 -0.04 0.97 0.92 1df6A13 VAL 21 HG23 0.05 0.03 -0.16 -0.04 0.95 0.83 1df6A13 CYS 22 H 0.03 0.35 -0.01 -0.55 8.50 8.32 1df6A13 CYS 22 HA 0.06 0.01 0.18 -0.75 4.58 4.07 1df6A13 CYS 22 HB2 -0.02 0.04 -0.00 -0.04 2.97 2.95 1df6A13 CYS 22 HB3 0.01 -0.01 -0.12 -0.04 2.97 2.81 1df6A13 TYR 23 H 0.12 0.19 -0.82 -0.55 8.29 7.22 1df6A13 TYR 23 HA -0.00 0.01 0.60 -0.75 4.56 4.42 1df6A13 TYR 23 HB2 -0.00 0.06 -0.04 -0.04 3.06 3.03 1df6A13 TYR 23 HB3 -0.00 -0.05 -0.09 -0.04 2.98 2.80 1df6A13 TYR 23 HD2 -0.00 0.02 -0.31 -0.04 7.15 6.81 1df6A13 TYR 23 HE2 -0.00 0.09 -0.17 -0.04 6.85 6.73 1df6A13 ASN 24 H -0.11 0.42 -0.22 -0.55 8.53 8.08 1df6A13 ASN 24 HA 0.06 0.17 0.76 -0.75 4.76 5.01 1df6A13 ASN 24 HB2 -0.01 -0.15 -0.30 -0.04 2.88 2.38 1df6A13 ASN 24 HB3 -0.02 0.05 0.11 -0.04 2.79 2.90 1df6A13 ASN 24 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 1df6A13 ASN 24 HD22 0.03 -0.06 0.01 -0.04 7.74 7.68 1df6A13 GLY 25 H 0.20 0.19 -0.18 -0.55 8.43 8.09 1df6A13 GLY 25 HA2 0.12 0.00 0.35 -0.51 4.01 3.97 1df6A13 GLY 25 HA3 0.06 0.16 0.60 -0.51 4.01 4.33 1df6A13 ILE 26 H -0.02 0.43 -1.07 -0.55 8.25 7.04 1df6A13 ILE 26 HA -0.04 0.11 0.56 -0.75 4.18 4.05 1df6A13 ILE 26 HB 0.00 -0.02 -0.21 -0.04 1.89 1.62 1df6A13 ILE 26 HG12 -0.06 0.00 0.01 -0.04 1.49 1.40 1df6A13 ILE 26 HG13 -0.01 -0.00 0.12 -0.04 1.21 1.28 1df6A13 ILE 26 HG23 -0.06 0.05 -0.08 -0.04 0.93 0.79 1df6A13 ILE 26 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 1df6A13 PRO 27 HA -0.73 0.18 0.25 -0.51 4.44 3.62 1df6A13 PRO 27 HB2 -0.21 -0.19 0.09 -0.04 2.28 1.93 1df6A13 PRO 27 HB3 -0.48 0.13 0.09 -0.04 2.02 1.72 1df6A13 PRO 27 HG2 -0.15 0.01 0.02 -0.04 2.03 1.87 1df6A13 PRO 27 HG3 -0.15 0.06 0.05 -0.04 2.03 1.95 1df6A13 PRO 27 HD2 -0.17 0.11 0.13 -0.04 3.68 3.71 1df6A13 PRO 27 HD3 -0.40 0.14 0.17 -0.04 3.65 3.52 1df6A13 CYS 28 H -0.16 0.32 0.12 -0.55 8.50 8.23 1df6A13 CYS 28 HA -0.08 0.17 0.69 -0.75 4.58 4.61 1df6A13 CYS 28 HB2 -0.05 -0.01 0.00 -0.04 2.97 2.88 1df6A13 CYS 28 HB3 -0.04 -0.02 0.13 -0.04 2.97 3.00 1df6A13 ALA 29 H -0.08 -0.01 0.02 -0.55 8.40 7.78 1df6A13 ALA 29 HA -0.03 -0.00 0.33 -0.75 4.34 3.88 1df6A13 ALA 29 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.34 1df6A13 GLU 30 H -0.01 0.06 0.08 -0.55 8.60 8.19 1df6A13 GLU 30 HA 0.00 -0.04 0.24 -0.75 4.29 3.74 1df6A13 GLU 30 HB2 -0.00 -0.01 -0.14 -0.04 2.09 1.90 1df6A13 GLU 30 HB3 -0.00 0.12 0.11 -0.04 1.99 2.19 1df6A13 GLU 30 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1df6A13 GLU 30 HG3 0.01 0.16 0.08 -0.04 2.34 2.55