============================================================================= 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 -13.731 -4.025 -2.127 -99.200 -91.000 TYR 23 0.840 1.117 8.081 -2.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1df6A2 SER 1 H 0.01 0.51 0.20 -0.55 8.46 8.63 1df6A2 SER 1 HA 0.01 0.15 0.24 -0.75 4.49 4.13 1df6A2 SER 1 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 1df6A2 SER 1 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1df6A2 CYS 2 H 0.01 0.45 -0.33 -0.55 8.50 8.09 1df6A2 CYS 2 HA 0.02 0.28 0.51 -0.75 4.58 4.64 1df6A2 CYS 2 HB2 0.01 -0.04 -0.02 -0.04 2.97 2.87 1df6A2 CYS 2 HB3 0.02 -0.04 0.04 -0.04 2.97 2.95 1df6A2 VAL 3 H 0.01 0.12 -0.55 -0.55 8.24 7.27 1df6A2 VAL 3 HA -0.08 0.03 0.29 -0.75 4.13 3.62 1df6A2 VAL 3 HB 0.09 -0.10 0.05 -0.04 2.12 2.12 1df6A2 VAL 3 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1df6A2 VAL 3 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1df6A2 TYR 4 H 0.11 -0.06 -0.24 -0.55 8.29 7.55 1df6A2 TYR 4 HA 0.01 0.17 0.86 -0.75 4.56 4.84 1df6A2 TYR 4 HB2 0.00 -0.10 0.09 -0.04 3.06 3.01 1df6A2 TYR 4 HB3 0.00 0.01 -0.02 -0.04 2.98 2.94 1df6A2 TYR 4 HD2 0.00 -0.03 -0.04 -0.04 7.15 7.04 1df6A2 TYR 4 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.78 1df6A2 ILE 5 H 0.15 -0.10 0.07 -0.55 8.25 7.82 1df6A2 ILE 5 HA 0.06 0.07 0.44 -0.75 4.18 4.01 1df6A2 ILE 5 HB 0.04 0.10 0.05 -0.04 1.89 2.04 1df6A2 ILE 5 HG12 0.08 -0.11 0.08 -0.04 1.49 1.50 1df6A2 ILE 5 HG13 0.05 -0.05 0.01 -0.04 1.21 1.17 1df6A2 ILE 5 HG23 0.05 -0.02 0.04 -0.04 0.93 0.95 1df6A2 ILE 5 HD13 0.03 0.04 0.01 -0.04 0.88 0.92 1df6A2 PRO 6 HA 0.02 0.13 0.57 -0.51 4.44 4.64 1df6A2 PRO 6 HB2 0.02 -0.17 0.07 -0.04 2.28 2.16 1df6A2 PRO 6 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1df6A2 PRO 6 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1df6A2 PRO 6 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 1df6A2 PRO 6 HD2 0.03 0.06 0.22 -0.04 3.68 3.96 1df6A2 PRO 6 HD3 0.03 0.23 0.15 -0.04 3.65 4.02 1df6A2 CYS 7 H 0.01 0.08 0.11 -0.55 8.50 8.16 1df6A2 CYS 7 HA 0.01 0.25 0.41 -0.75 4.58 4.49 1df6A2 CYS 7 HB2 0.01 0.06 0.04 -0.04 2.97 3.04 1df6A2 CYS 7 HB3 0.01 -0.14 0.10 -0.04 2.97 2.90 1df6A2 THR 8 H 0.01 0.03 -0.00 -0.55 8.28 7.77 1df6A2 THR 8 HA 0.01 -0.00 0.25 -0.75 4.39 3.90 1df6A2 THR 8 HB 0.01 0.05 0.15 -0.04 4.32 4.49 1df6A2 THR 8 HG23 0.01 -0.02 -0.03 -0.04 1.22 1.14 1df6A2 VAL 9 H 0.00 -0.22 -0.40 -0.55 8.24 7.07 1df6A2 VAL 9 HA 0.00 0.21 0.67 -0.75 4.13 4.26 1df6A2 VAL 9 HB -0.00 -0.07 0.02 -0.04 2.12 2.02 1df6A2 VAL 9 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.85 1df6A2 VAL 9 HG23 0.00 0.07 -0.07 -0.04 0.95 0.91 1df6A2 THR 10 H -0.00 0.23 0.06 -0.55 8.28 8.02 1df6A2 THR 10 HA -0.01 0.19 0.53 -0.75 4.39 4.34 1df6A2 THR 10 HB -0.02 0.03 0.11 -0.04 4.32 4.40 1df6A2 THR 10 HG23 -0.02 0.08 0.05 -0.04 1.22 1.28 1df6A2 ALA 11 H 0.00 -0.09 -0.47 -0.55 8.40 7.29 1df6A2 ALA 11 HA 0.00 0.03 0.29 -0.75 4.34 3.91 1df6A2 ALA 11 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 1df6A2 LEU 12 H -0.00 0.18 -0.74 -0.55 8.37 7.26 1df6A2 LEU 12 HA 0.00 0.07 0.31 -0.75 4.35 3.97 1df6A2 LEU 12 HB2 -0.00 -0.01 0.05 -0.04 1.64 1.63 1df6A2 LEU 12 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 1df6A2 LEU 12 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 1df6A2 LEU 12 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 1df6A2 LEU 12 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1df6A2 LEU 13 H -0.00 0.32 -0.16 -0.55 8.37 7.98 1df6A2 LEU 13 HA -0.00 0.16 0.61 -0.75 4.35 4.36 1df6A2 LEU 13 HB2 -0.00 0.03 0.08 -0.04 1.64 1.70 1df6A2 LEU 13 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1df6A2 LEU 13 HG -0.00 -0.07 -0.08 -0.04 1.64 1.45 1df6A2 LEU 13 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.66 1df6A2 LEU 13 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 1df6A2 GLY 14 H 0.00 0.08 -0.51 -0.55 8.43 7.45 1df6A2 GLY 14 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 1df6A2 GLY 14 HA3 0.01 0.15 0.65 -0.51 4.01 4.32 1df6A2 CYS 15 H 0.00 0.09 -0.12 -0.55 8.50 7.93 1df6A2 CYS 15 HA 0.02 0.20 0.09 -0.75 4.58 4.14 1df6A2 CYS 15 HB2 -0.01 0.14 -0.12 -0.04 2.97 2.93 1df6A2 CYS 15 HB3 -0.00 -0.19 -0.10 -0.04 2.97 2.63 1df6A2 SER 16 H 0.05 0.59 0.36 -0.55 8.46 8.92 1df6A2 SER 16 HA 0.03 -0.09 0.40 -0.75 4.49 4.08 1df6A2 SER 16 HB2 0.06 0.10 0.24 -0.04 3.95 4.30 1df6A2 SER 16 HB3 0.03 -0.05 -0.01 -0.04 3.93 3.87 1df6A2 CYS 17 H 0.03 0.10 0.17 -0.55 8.50 8.25 1df6A2 CYS 17 HA 0.05 0.10 0.08 -0.75 4.58 4.05 1df6A2 CYS 17 HB2 0.02 0.02 0.19 -0.04 2.97 3.16 1df6A2 CYS 17 HB3 0.02 0.03 0.00 -0.04 2.97 2.98 1df6A2 SER 18 H 0.12 0.64 0.44 -0.55 8.46 9.11 1df6A2 SER 18 HA 0.00 0.05 0.67 -0.75 4.49 4.46 1df6A2 SER 18 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 1df6A2 SER 18 HB3 -0.09 -0.03 0.01 -0.04 3.93 3.78 1df6A2 ASN 19 H -0.01 0.19 0.13 -0.55 8.53 8.29 1df6A2 ASN 19 HA -0.02 0.05 0.27 -0.75 4.76 4.31 1df6A2 ASN 19 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 1df6A2 ASN 19 HB3 -0.03 -0.01 -0.00 -0.04 2.79 2.71 1df6A2 ASN 19 HD21 -0.07 -0.08 -0.32 -0.04 7.03 6.52 1df6A2 ASN 19 HD22 -0.08 0.02 -0.20 -0.04 7.74 7.44 1df6A2 ARG 20 H -0.00 0.13 -0.50 -0.55 8.46 7.54 1df6A2 ARG 20 HA 0.00 0.07 -0.03 -0.75 4.34 3.63 1df6A2 ARG 20 HB2 -0.03 0.17 -0.31 -0.04 1.90 1.69 1df6A2 ARG 20 HB3 -0.03 -0.21 -0.20 -0.04 1.80 1.33 1df6A2 ARG 20 HG2 -0.08 0.23 -0.35 -0.04 1.67 1.43 1df6A2 ARG 20 HG3 -0.04 -0.03 -0.19 -0.04 1.67 1.36 1df6A2 ARG 20 HD2 -0.11 -0.06 -0.07 -0.04 3.22 2.94 1df6A2 ARG 20 HD3 -0.14 0.10 -0.02 -0.04 3.22 3.12 1df6A2 VAL 21 H 0.05 0.31 -0.66 -0.55 8.24 7.39 1df6A2 VAL 21 HA 0.03 0.10 0.66 -0.75 4.13 4.16 1df6A2 VAL 21 HB 0.18 0.20 -0.01 -0.04 2.12 2.45 1df6A2 VAL 21 HG13 0.08 -0.00 -0.20 -0.04 0.97 0.81 1df6A2 VAL 21 HG23 0.05 0.03 -0.18 -0.04 0.95 0.81 1df6A2 CYS 22 H 0.01 0.43 -0.06 -0.55 8.50 8.32 1df6A2 CYS 22 HA 0.03 -0.02 0.07 -0.75 4.58 3.91 1df6A2 CYS 22 HB2 -0.05 -0.00 0.01 -0.04 2.97 2.88 1df6A2 CYS 22 HB3 -0.01 -0.06 -0.04 -0.04 2.97 2.81 1df6A2 TYR 23 H 0.10 0.35 -0.29 -0.55 8.29 7.89 1df6A2 TYR 23 HA -0.00 0.09 0.63 -0.75 4.56 4.52 1df6A2 TYR 23 HB2 -0.00 0.11 0.06 -0.04 3.06 3.19 1df6A2 TYR 23 HB3 -0.00 -0.08 -0.08 -0.04 2.98 2.78 1df6A2 TYR 23 HD2 -0.00 -0.02 -0.33 -0.04 7.15 6.75 1df6A2 TYR 23 HE2 -0.00 0.10 -0.16 -0.04 6.85 6.75 1df6A2 ASN 24 H 0.09 0.49 -0.15 -0.55 8.53 8.41 1df6A2 ASN 24 HA 0.08 0.11 0.63 -0.75 4.76 4.82 1df6A2 ASN 24 HB2 0.02 -0.10 -0.40 -0.04 2.88 2.36 1df6A2 ASN 24 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1df6A2 ASN 24 HD21 0.01 -0.17 -0.52 -0.04 7.03 6.31 1df6A2 ASN 24 HD22 0.01 0.06 0.07 -0.04 7.74 7.83 1df6A2 GLY 25 H 0.20 0.16 -0.11 -0.55 8.43 8.14 1df6A2 GLY 25 HA2 0.09 0.01 0.37 -0.51 4.01 3.97 1df6A2 GLY 25 HA3 0.07 0.17 0.66 -0.51 4.01 4.40 1df6A2 ILE 26 H 0.07 0.52 -0.80 -0.55 8.25 7.49 1df6A2 ILE 26 HA 0.11 0.15 0.75 -0.75 4.18 4.44 1df6A2 ILE 26 HB -0.04 0.08 0.02 -0.04 1.89 1.91 1df6A2 ILE 26 HG12 0.02 -0.02 0.04 -0.04 1.49 1.48 1df6A2 ILE 26 HG13 -0.01 0.03 0.07 -0.04 1.21 1.26 1df6A2 ILE 26 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1df6A2 ILE 26 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1df6A2 PRO 27 HA -0.89 0.20 0.46 -0.51 4.44 3.71 1df6A2 PRO 27 HB2 -0.30 -0.16 0.11 -0.04 2.28 1.88 1df6A2 PRO 27 HB3 -0.85 0.09 0.08 -0.04 2.02 1.30 1df6A2 PRO 27 HG2 -0.17 0.01 0.02 -0.04 2.03 1.85 1df6A2 PRO 27 HG3 -0.17 0.06 0.05 -0.04 2.03 1.93 1df6A2 PRO 27 HD2 -0.11 0.10 0.18 -0.04 3.68 3.81 1df6A2 PRO 27 HD3 -0.14 0.16 0.16 -0.04 3.65 3.79 1df6A2 CYS 28 H -0.21 0.34 0.17 -0.55 8.50 8.25 1df6A2 CYS 28 HA -0.08 0.14 0.60 -0.75 4.58 4.48 1df6A2 CYS 28 HB2 -0.06 -0.03 0.04 -0.04 2.97 2.88 1df6A2 CYS 28 HB3 -0.05 -0.03 0.14 -0.04 2.97 2.99 1df6A2 ALA 29 H -0.11 0.00 0.06 -0.55 8.40 7.80 1df6A2 ALA 29 HA -0.05 0.01 0.35 -0.75 4.34 3.89 1df6A2 ALA 29 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 1df6A2 GLU 30 H -0.02 0.05 0.09 -0.55 8.60 8.18 1df6A2 GLU 30 HA -0.00 -0.00 0.25 -0.75 4.29 3.77 1df6A2 GLU 30 HB2 -0.01 -0.01 -0.22 -0.04 2.09 1.81 1df6A2 GLU 30 HB3 -0.01 0.09 0.19 -0.04 1.99 2.22 1df6A2 GLU 30 HG2 0.00 -0.10 0.11 -0.04 2.34 2.32 1df6A2 GLU 30 HG3 0.00 0.00 0.04 -0.04 2.34 2.34