============================================================================= 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 7 0.840 -11.559 -6.996 -1.316 -99.200 -91.000 TYR 26 0.840 2.611 8.288 -0.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbjA9 CYS 1 H 0.12 0.00 0.34 -0.55 8.50 8.41 1nbjA9 CYS 1 HA 0.03 0.13 0.14 -0.75 4.58 4.12 1nbjA9 CYS 1 HB2 0.04 0.04 -0.04 -0.04 2.97 2.98 1nbjA9 CYS 1 HB3 0.02 -0.13 -0.04 -0.04 2.97 2.77 1nbjA9 ALA 2 H 0.02 0.13 0.03 -0.55 8.40 8.03 1nbjA9 ALA 2 HA 0.02 0.21 0.61 -0.75 4.34 4.43 1nbjA9 ALA 2 HB3 0.01 0.01 0.16 -0.04 1.41 1.56 1nbjA9 GLU 3 H 0.03 0.47 -0.68 -0.55 8.60 7.88 1nbjA9 GLU 3 HA 0.02 0.17 0.74 -0.75 4.29 4.46 1nbjA9 GLU 3 HB2 0.02 -0.09 -0.12 -0.04 2.09 1.87 1nbjA9 GLU 3 HB3 0.02 0.08 -0.15 -0.04 1.99 1.90 1nbjA9 GLU 3 HG2 0.01 0.18 0.06 -0.04 2.34 2.55 1nbjA9 GLU 3 HG3 0.01 -0.01 -0.43 -0.04 2.34 1.87 1nbjA9 SER 4 H 0.02 0.24 0.15 -0.55 8.46 8.33 1nbjA9 SER 4 HA 0.03 0.07 1.15 -0.75 4.49 4.99 1nbjA9 SER 4 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 1nbjA9 SER 4 HB3 0.02 0.08 0.13 -0.04 3.93 4.12 1nbjA9 CYS 5 H 0.04 0.18 -0.26 -0.55 8.50 7.91 1nbjA9 CYS 5 HA 0.04 0.60 0.65 -0.75 4.58 5.12 1nbjA9 CYS 5 HB2 0.03 0.02 -0.10 -0.04 2.97 2.88 1nbjA9 CYS 5 HB3 0.03 -0.10 -0.11 -0.04 2.97 2.75 1nbjA9 VAL 6 H 0.06 0.15 -0.57 -0.55 8.24 7.33 1nbjA9 VAL 6 HA 0.08 0.00 0.32 -0.75 4.13 3.79 1nbjA9 VAL 6 HB 0.14 -0.04 0.03 -0.04 2.12 2.21 1nbjA9 VAL 6 HG13 0.22 0.01 -0.03 -0.04 0.97 1.12 1nbjA9 VAL 6 HG23 0.05 0.06 0.09 -0.04 0.95 1.12 1nbjA9 TYR 7 H 0.19 0.05 -0.28 -0.55 8.29 7.70 1nbjA9 TYR 7 HA 0.00 0.22 0.91 -0.75 4.56 4.94 1nbjA9 TYR 7 HB2 0.00 -0.05 -0.01 -0.04 3.06 2.96 1nbjA9 TYR 7 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 1nbjA9 TYR 7 HD2 0.00 -0.08 -0.30 -0.04 7.15 6.74 1nbjA9 TYR 7 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1nbjA9 ILE 8 H 0.09 0.06 -0.23 -0.55 8.25 7.62 1nbjA9 ILE 8 HA 0.04 0.15 0.60 -0.75 4.18 4.22 1nbjA9 ILE 8 HB 0.04 0.10 -0.06 -0.04 1.89 1.93 1nbjA9 ILE 8 HG12 0.08 -0.14 -0.22 -0.04 1.49 1.18 1nbjA9 ILE 8 HG13 0.05 0.01 -0.03 -0.04 1.21 1.19 1nbjA9 ILE 8 HG23 0.06 0.09 -0.05 -0.04 0.93 0.99 1nbjA9 ILE 8 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 1nbjA9 PRO 9 HA 0.02 -0.03 0.37 -0.51 4.44 4.29 1nbjA9 PRO 9 HB2 0.01 0.11 -0.08 -0.04 2.28 2.29 1nbjA9 PRO 9 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1nbjA9 PRO 9 HG2 0.01 0.06 0.05 -0.04 2.03 2.10 1nbjA9 PRO 9 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1nbjA9 PRO 9 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 1nbjA9 PRO 9 HD3 0.02 0.17 0.17 -0.04 3.65 3.96 1nbjA9 CYS 10 H 0.02 0.07 0.03 -0.55 8.50 8.07 1nbjA9 CYS 10 HA 0.02 -0.04 0.21 -0.75 4.58 4.01 1nbjA9 CYS 10 HB2 0.01 0.17 -0.11 -0.04 2.97 3.00 1nbjA9 CYS 10 HB3 0.01 -0.15 -0.23 -0.04 2.97 2.57 1nbjA9 THR 11 H 0.01 0.01 0.10 -0.55 8.28 7.85 1nbjA9 THR 11 HA 0.01 0.32 0.88 -0.75 4.39 4.84 1nbjA9 THR 11 HB 0.01 -0.17 0.19 -0.04 4.32 4.31 1nbjA9 THR 11 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1nbjA9 VAL 12 H 0.01 0.14 0.14 -0.55 8.24 7.98 1nbjA9 VAL 12 HA 0.00 0.19 0.45 -0.75 4.13 4.02 1nbjA9 VAL 12 HB 0.01 -0.07 0.11 -0.04 2.12 2.12 1nbjA9 VAL 12 HG13 0.00 0.03 -0.02 -0.04 0.97 0.94 1nbjA9 VAL 12 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1nbjA9 THR 13 H 0.01 0.08 -0.08 -0.55 8.28 7.74 1nbjA9 THR 13 HA 0.00 0.15 0.31 -0.75 4.39 4.10 1nbjA9 THR 13 HB 0.00 0.06 0.01 -0.04 4.32 4.35 1nbjA9 THR 13 HG23 0.01 0.01 -0.04 -0.04 1.22 1.15 1nbjA9 ALA 14 H 0.00 0.20 -1.41 -0.55 8.40 6.64 1nbjA9 ALA 14 HA 0.00 0.12 0.35 -0.75 4.34 4.05 1nbjA9 ALA 14 HB3 0.00 0.10 -0.05 -0.04 1.41 1.42 1nbjA9 LEU 15 H -0.00 0.46 -0.17 -0.55 8.37 8.12 1nbjA9 LEU 15 HA -0.00 0.11 0.43 -0.75 4.35 4.13 1nbjA9 LEU 15 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 1nbjA9 LEU 15 HB3 -0.00 0.05 0.08 -0.04 1.64 1.74 1nbjA9 LEU 15 HG -0.00 0.01 -0.05 -0.04 1.64 1.55 1nbjA9 LEU 15 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.94 1nbjA9 LEU 15 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1nbjA9 LEU 16 H -0.01 0.01 -0.61 -0.55 8.37 7.22 1nbjA9 LEU 16 HA -0.01 0.12 0.50 -0.75 4.35 4.20 1nbjA9 LEU 16 HB2 -0.01 0.04 0.08 -0.04 1.64 1.72 1nbjA9 LEU 16 HB3 -0.02 0.02 0.05 -0.04 1.64 1.64 1nbjA9 LEU 16 HG -0.01 0.06 -0.04 -0.04 1.64 1.61 1nbjA9 LEU 16 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.76 1nbjA9 LEU 16 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1nbjA9 GLY 17 H -0.01 0.19 -0.67 -0.55 8.43 7.39 1nbjA9 GLY 17 HA2 -0.01 0.08 0.23 -0.51 4.01 3.81 1nbjA9 GLY 17 HA3 -0.02 0.09 0.54 -0.51 4.01 4.12 1nbjA9 CYS 18 H -0.01 0.43 -0.03 -0.55 8.50 8.35 1nbjA9 CYS 18 HA -0.03 0.08 0.29 -0.75 4.58 4.17 1nbjA9 CYS 18 HB2 0.00 -0.09 -0.24 -0.04 2.97 2.60 1nbjA9 CYS 18 HB3 0.01 -0.08 -0.24 -0.04 2.97 2.61 1nbjA9 SER 19 H 0.00 0.40 0.15 -0.55 8.46 8.47 1nbjA9 SER 19 HA 0.01 0.15 0.92 -0.75 4.49 4.82 1nbjA9 SER 19 HB2 0.03 0.10 0.15 -0.04 3.95 4.18 1nbjA9 SER 19 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 1nbjA9 CYS 20 H 0.02 0.16 0.14 -0.55 8.50 8.27 1nbjA9 CYS 20 HA 0.04 0.03 0.40 -0.75 4.58 4.30 1nbjA9 CYS 20 HB2 0.02 -0.05 0.04 -0.04 2.97 2.94 1nbjA9 CYS 20 HB3 0.02 0.05 0.13 -0.04 2.97 3.12 1nbjA9 SER 21 H 0.05 0.68 0.25 -0.55 8.46 8.89 1nbjA9 SER 21 HA 0.03 0.07 0.77 -0.75 4.49 4.60 1nbjA9 SER 21 HB2 0.09 0.06 0.10 -0.04 3.95 4.15 1nbjA9 SER 21 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 1nbjA9 ASN 22 H 0.01 0.21 0.11 -0.55 8.53 8.31 1nbjA9 ASN 22 HA 0.00 0.06 0.32 -0.75 4.76 4.39 1nbjA9 ASN 22 HB2 -0.02 0.19 -0.15 -0.04 2.88 2.86 1nbjA9 ASN 22 HB3 -0.01 0.02 0.23 -0.04 2.79 2.99 1nbjA9 ASN 22 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 1nbjA9 ASN 22 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.65 1nbjA9 ARG 23 H 0.01 0.05 -0.33 -0.55 8.46 7.65 1nbjA9 ARG 23 HA 0.02 0.03 0.03 -0.75 4.34 3.67 1nbjA9 ARG 23 HB2 0.02 0.27 -0.22 -0.04 1.90 1.92 1nbjA9 ARG 23 HB3 0.04 -0.10 0.20 -0.04 1.80 1.90 1nbjA9 ARG 23 HG2 0.04 0.04 -0.02 -0.04 1.67 1.68 1nbjA9 ARG 23 HG3 0.03 0.06 -0.03 -0.04 1.67 1.70 1nbjA9 ARG 23 HD2 0.01 -0.10 -0.11 -0.04 3.22 2.98 1nbjA9 ARG 23 HD3 0.01 -0.01 -0.21 -0.04 3.22 2.98 1nbjA9 VAL 24 H 0.02 0.41 -0.57 -0.55 8.24 7.56 1nbjA9 VAL 24 HA 0.03 -0.02 1.05 -0.75 4.13 4.44 1nbjA9 VAL 24 HB 0.01 0.11 0.02 -0.04 2.12 2.22 1nbjA9 VAL 24 HG13 0.03 0.03 0.00 -0.04 0.97 0.99 1nbjA9 VAL 24 HG23 0.01 0.07 -0.15 -0.04 0.95 0.83 1nbjA9 CYS 25 H 0.05 0.67 0.35 -0.55 8.50 9.02 1nbjA9 CYS 25 HA 0.06 0.20 0.58 -0.75 4.58 4.67 1nbjA9 CYS 25 HB2 0.04 0.01 0.10 -0.04 2.97 3.08 1nbjA9 CYS 25 HB3 0.04 -0.03 -0.16 -0.04 2.97 2.78 1nbjA9 TYR 26 H 0.12 0.85 0.41 -0.55 8.29 9.12 1nbjA9 TYR 26 HA 0.00 0.12 0.79 -0.75 4.56 4.72 1nbjA9 TYR 26 HB2 0.00 0.07 -0.26 -0.04 3.06 2.83 1nbjA9 TYR 26 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 1nbjA9 TYR 26 HD2 0.00 0.00 -0.20 -0.04 7.15 6.91 1nbjA9 TYR 26 HE2 0.00 0.03 -0.21 -0.04 6.85 6.64 1nbjA9 ASN 27 H -0.58 0.55 0.08 -0.55 8.53 8.03 1nbjA9 ASN 27 HA -0.22 0.13 0.61 -0.75 4.76 4.53 1nbjA9 ASN 27 HB2 -0.10 0.11 0.18 -0.04 2.88 3.03 1nbjA9 ASN 27 HB3 -0.08 -0.10 -0.03 -0.04 2.79 2.54 1nbjA9 ASN 27 HD21 -0.06 0.11 -0.05 -0.04 7.03 6.99 1nbjA9 ASN 27 HD22 -0.06 0.01 -0.09 -0.04 7.74 7.56 1nbjA9 GLY 28 H -1.12 0.16 -0.05 -0.55 8.43 6.87 1nbjA9 GLY 28 HA2 -0.24 0.01 0.38 -0.51 4.01 3.66 1nbjA9 GLY 28 HA3 -0.20 0.20 0.71 -0.51 4.01 4.20 1nbjA9 ILE 29 H -0.36 0.30 -0.89 -0.55 8.25 6.75 1nbjA9 ILE 29 HA -0.01 0.24 0.85 -0.75 4.18 4.51 1nbjA9 ILE 29 HB -0.01 0.08 0.03 -0.04 1.89 1.94 1nbjA9 ILE 29 HG12 -0.11 0.13 0.02 -0.04 1.49 1.49 1nbjA9 ILE 29 HG13 -0.08 -0.09 -0.14 -0.04 1.21 0.86 1nbjA9 ILE 29 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1nbjA9 ILE 29 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.78 1nbjA9 PRO 30 HA 0.36 0.07 0.40 -0.51 4.44 4.76 1nbjA9 PRO 30 HB2 0.08 0.02 0.06 -0.04 2.28 2.40 1nbjA9 PRO 30 HB3 0.13 0.05 0.06 -0.04 2.02 2.22 1nbjA9 PRO 30 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 1nbjA9 PRO 30 HG3 0.18 0.05 0.03 -0.04 2.03 2.25 1nbjA9 PRO 30 HD2 0.06 0.10 0.12 -0.04 3.68 3.93 1nbjA9 PRO 30 HD3 0.13 0.17 0.22 -0.04 3.65 4.13