============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 -3.612 0.875 -1.647 -99.200 -91.000 PHE 18 1.000 -14.359 -4.750 -6.637 -99.200 -91.000 HIS 34 0.900 2.030 9.793 -0.253 -99.200 -91.000 HIS 44 0.900 5.521 -0.317 4.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nblA9 LYS 1 HA -0.14 -0.09 0.21 -0.75 4.32 3.54 1nblA9 LYS 1 HB2 -0.14 0.03 0.04 -0.04 1.87 1.77 1nblA9 LYS 1 HB3 -0.21 -0.08 -0.07 -0.04 1.79 1.39 1nblA9 LYS 1 HG2 -0.07 0.01 -0.01 -0.04 1.46 1.34 1nblA9 LYS 1 HG3 -0.07 0.01 -0.13 -0.04 1.46 1.22 1nblA9 LYS 1 HD2 -0.11 -0.07 -0.27 -0.04 1.69 1.20 1nblA9 LYS 1 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.48 1nblA9 LYS 1 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.86 1nblA9 LYS 1 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 1nblA9 SER 2 H -0.14 0.21 0.07 -0.55 8.46 8.05 1nblA9 SER 2 HA -0.17 0.06 0.70 -0.75 4.49 4.33 1nblA9 SER 2 HB2 -0.06 -0.08 0.07 -0.04 3.95 3.85 1nblA9 SER 2 HB3 -0.10 0.05 0.04 -0.04 3.93 3.88 1nblA9 CYS 3 H -0.15 0.16 0.03 -0.55 8.50 8.00 1nblA9 CYS 3 HA -0.11 0.14 0.74 -0.75 4.58 4.60 1nblA9 CYS 3 HB2 -0.06 -0.14 -0.02 -0.04 2.97 2.72 1nblA9 CYS 3 HB3 -0.01 0.45 -0.05 -0.04 2.97 3.32 1nblA9 CYS 4 H -0.06 0.35 0.07 -0.55 8.50 8.31 1nblA9 CYS 4 HA 0.05 0.18 0.78 -0.75 4.58 4.84 1nblA9 CYS 4 HB2 -0.06 -0.08 0.04 -0.04 2.97 2.82 1nblA9 CYS 4 HB3 -0.01 -0.10 -0.05 -0.04 2.97 2.77 1nblA9 ARG 5 H 0.15 0.39 0.18 -0.55 8.46 8.62 1nblA9 ARG 5 HA -0.15 0.15 0.53 -0.75 4.34 4.12 1nblA9 ARG 5 HB2 0.00 0.29 0.30 -0.04 1.90 2.46 1nblA9 ARG 5 HB3 0.04 -0.01 0.22 -0.04 1.80 2.01 1nblA9 ARG 5 HG2 -0.02 0.05 0.08 -0.04 1.67 1.74 1nblA9 ARG 5 HG3 -0.04 -0.14 -0.06 -0.04 1.67 1.39 1nblA9 ARG 5 HD2 -0.24 0.10 0.16 -0.04 3.22 3.19 1nblA9 ARG 5 HD3 -0.09 -0.07 0.09 -0.04 3.22 3.10 1nblA9 ASN 6 H 0.01 0.18 -0.23 -0.55 8.53 7.95 1nblA9 ASN 6 HA -0.01 0.17 0.19 -0.75 4.76 4.35 1nblA9 ASN 6 HB2 -0.01 -0.17 0.24 -0.04 2.88 2.91 1nblA9 ASN 6 HB3 -0.02 0.35 0.38 -0.04 2.79 3.46 1nblA9 ASN 6 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 1nblA9 ASN 6 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 1nblA9 THR 7 H -0.00 0.31 0.16 -0.55 8.28 8.19 1nblA9 THR 7 HA 0.00 0.11 0.55 -0.75 4.39 4.30 1nblA9 THR 7 HB -0.00 0.03 0.13 -0.04 4.32 4.44 1nblA9 THR 7 HG23 0.00 0.03 0.00 -0.04 1.22 1.22 1nblA9 LEU 8 H 0.00 0.06 -0.16 -0.55 8.37 7.73 1nblA9 LEU 8 HA 0.01 0.15 0.55 -0.75 4.35 4.31 1nblA9 LEU 8 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 1nblA9 LEU 8 HB3 0.01 0.09 -0.08 -0.04 1.64 1.61 1nblA9 LEU 8 HG 0.00 0.02 0.04 -0.04 1.64 1.66 1nblA9 LEU 8 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 1nblA9 LEU 8 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1nblA9 ALA 9 H 0.02 -0.03 -0.43 -0.55 8.40 7.41 1nblA9 ALA 9 HA 0.05 0.16 0.39 -0.75 4.34 4.18 1nblA9 ALA 9 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1nblA9 ARG 10 H 0.02 0.49 -0.07 -0.55 8.46 8.35 1nblA9 ARG 10 HA 0.03 0.08 0.49 -0.75 4.34 4.18 1nblA9 ARG 10 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.93 1nblA9 ARG 10 HB3 0.01 -0.00 0.23 -0.04 1.80 2.00 1nblA9 ARG 10 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.62 1nblA9 ARG 10 HG3 0.03 0.08 -0.13 -0.04 1.67 1.61 1nblA9 ARG 10 HD2 0.02 0.04 0.00 -0.04 3.22 3.24 1nblA9 ARG 10 HD3 0.06 -0.05 0.08 -0.04 3.22 3.27 1nblA9 ASN 11 H 0.05 0.15 -0.58 -0.55 8.53 7.60 1nblA9 ASN 11 HA 0.05 0.06 0.53 -0.75 4.76 4.65 1nblA9 ASN 11 HB2 0.02 0.07 0.26 -0.04 2.88 3.20 1nblA9 ASN 11 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1nblA9 ASN 11 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1nblA9 ASN 11 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 1nblA9 CYS 12 H 0.05 0.65 0.03 -0.55 8.50 8.69 1nblA9 CYS 12 HA 0.04 0.03 0.46 -0.75 4.58 4.36 1nblA9 CYS 12 HB2 0.04 0.01 0.11 -0.04 2.97 3.09 1nblA9 CYS 12 HB3 0.07 0.07 0.18 -0.04 2.97 3.25 1nblA9 TYR 13 H 0.18 0.45 -0.45 -0.55 8.29 7.92 1nblA9 TYR 13 HA 0.03 -0.00 0.46 -0.75 4.56 4.30 1nblA9 TYR 13 HB2 0.03 0.11 -0.01 -0.04 3.06 3.15 1nblA9 TYR 13 HB3 0.03 0.00 0.19 -0.04 2.98 3.16 1nblA9 TYR 13 HD2 0.02 0.03 -0.34 -0.04 7.15 6.82 1nblA9 TYR 13 HE2 0.02 0.03 -0.08 -0.04 6.85 6.78 1nblA9 ASN 14 H 0.21 0.60 -0.08 -0.55 8.53 8.71 1nblA9 ASN 14 HA 0.08 0.06 0.52 -0.75 4.76 4.66 1nblA9 ASN 14 HB2 0.10 0.09 0.17 -0.04 2.88 3.20 1nblA9 ASN 14 HB3 0.10 -0.04 0.06 -0.04 2.79 2.88 1nblA9 ASN 14 HD21 0.08 -0.04 -0.04 -0.04 7.03 6.98 1nblA9 ASN 14 HD22 0.09 -0.09 -0.03 -0.04 7.74 7.67 1nblA9 ALA 15 H 0.07 0.39 -0.38 -0.55 8.40 7.92 1nblA9 ALA 15 HA 0.08 0.04 0.59 -0.75 4.34 4.29 1nblA9 ALA 15 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1nblA9 CYS 16 H 0.01 0.52 -0.08 -0.55 8.50 8.39 1nblA9 CYS 16 HA 0.01 -0.01 0.44 -0.75 4.58 4.27 1nblA9 CYS 16 HB2 -0.00 -0.01 0.07 -0.04 2.97 2.99 1nblA9 CYS 16 HB3 -0.06 0.09 0.20 -0.04 2.97 3.16 1nblA9 ARG 17 H -0.08 0.26 -0.52 -0.55 8.46 7.56 1nblA9 ARG 17 HA -0.11 0.39 0.37 -0.75 4.34 4.24 1nblA9 ARG 17 HB2 -0.28 -0.01 0.12 -0.04 1.90 1.69 1nblA9 ARG 17 HB3 -0.05 0.05 0.14 -0.04 1.80 1.90 1nblA9 ARG 17 HG2 -0.04 -0.09 0.02 -0.04 1.67 1.51 1nblA9 ARG 17 HG3 -0.05 -0.01 -0.07 -0.04 1.67 1.50 1nblA9 ARG 17 HD2 -0.14 -0.02 0.06 -0.04 3.22 3.08 1nblA9 ARG 17 HD3 -0.05 -0.11 0.01 -0.04 3.22 3.03 1nblA9 PHE 18 H 0.15 0.17 -0.39 -0.55 8.34 7.72 1nblA9 PHE 18 HA -0.02 -0.00 0.56 -0.75 4.62 4.40 1nblA9 PHE 18 HB2 -0.01 0.07 0.26 -0.04 3.15 3.43 1nblA9 PHE 18 HB3 -0.01 0.06 0.15 -0.04 3.06 3.21 1nblA9 PHE 18 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.18 1nblA9 PHE 18 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.30 1nblA9 PHE 18 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 1nblA9 THR 19 H 0.15 0.61 -0.03 -0.55 8.28 8.47 1nblA9 THR 19 HA 0.14 0.02 0.16 -0.75 4.39 3.97 1nblA9 THR 19 HB 0.06 -0.06 0.18 -0.04 4.32 4.45 1nblA9 THR 19 HG23 0.10 -0.04 -0.03 -0.04 1.22 1.21 1nblA9 GLY 20 H -0.02 0.44 -0.60 -0.55 8.43 7.70 1nblA9 GLY 20 HA2 -0.04 0.03 0.27 -0.51 4.01 3.76 1nblA9 GLY 20 HA3 -0.02 -0.01 0.57 -0.51 4.01 4.04 1nblA9 GLY 21 H -0.01 0.19 -0.55 -0.55 8.43 7.51 1nblA9 GLY 21 HA2 -0.02 -0.08 0.58 -0.51 4.01 3.98 1nblA9 GLY 21 HA3 -0.03 -0.00 0.19 -0.51 4.01 3.66 1nblA9 SER 22 H -0.04 0.02 0.05 -0.55 8.46 7.95 1nblA9 SER 22 HA -0.05 0.20 0.23 -0.75 4.49 4.12 1nblA9 SER 22 HB2 -0.03 -0.34 0.20 -0.04 3.95 3.74 1nblA9 SER 22 HB3 -0.03 0.05 0.20 -0.04 3.93 4.11 1nblA9 GLN 23 H -0.04 0.06 0.16 -0.55 8.47 8.11 1nblA9 GLN 23 HA -0.22 0.18 0.37 -0.75 4.36 3.93 1nblA9 GLN 23 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1nblA9 GLN 23 HB3 0.09 0.03 0.01 -0.04 2.02 2.11 1nblA9 GLN 23 HG2 -0.12 0.04 0.11 -0.04 2.40 2.38 1nblA9 GLN 23 HG3 -0.06 0.05 -0.16 -0.04 2.39 2.18 1nblA9 GLN 23 HE21 0.22 -0.02 -0.02 -0.04 6.97 7.12 1nblA9 GLN 23 HE22 0.11 0.01 -0.02 -0.04 7.69 7.75 1nblA9 PRO 24 HA 0.05 0.20 0.54 -0.51 4.44 4.72 1nblA9 PRO 24 HB2 0.00 -0.04 0.12 -0.04 2.28 2.32 1nblA9 PRO 24 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1nblA9 PRO 24 HG2 0.00 0.10 0.09 -0.04 2.03 2.18 1nblA9 PRO 24 HG3 0.01 0.13 0.06 -0.04 2.03 2.19 1nblA9 PRO 24 HD2 -0.01 -0.02 0.28 -0.04 3.68 3.90 1nblA9 PRO 24 HD3 0.01 0.25 0.20 -0.04 3.65 4.06 1nblA9 THR 25 H -0.01 0.10 -0.06 -0.55 8.28 7.76 1nblA9 THR 25 HA 0.01 0.13 0.45 -0.75 4.39 4.22 1nblA9 THR 25 HB -0.02 -0.15 0.05 -0.04 4.32 4.16 1nblA9 THR 25 HG23 -0.00 0.04 -0.12 -0.04 1.22 1.10 1nblA9 CYS 26 H -0.05 0.01 -0.77 -0.55 8.50 7.15 1nblA9 CYS 26 HA -0.00 0.05 0.38 -0.75 4.58 4.25 1nblA9 CYS 26 HB2 -0.49 0.14 -0.02 -0.04 2.97 2.55 1nblA9 CYS 26 HB3 -0.39 -0.01 0.04 -0.04 2.97 2.57 1nblA9 GLY 27 H 0.15 0.56 -0.10 -0.55 8.43 8.49 1nblA9 GLY 27 HA2 0.21 -0.13 0.45 -0.51 4.01 4.03 1nblA9 GLY 27 HA3 0.16 0.15 0.22 -0.51 4.01 4.03 1nblA9 ILE 28 H 0.06 0.32 -0.51 -0.55 8.25 7.57 1nblA9 ILE 28 HA 0.05 0.16 0.82 -0.75 4.18 4.45 1nblA9 ILE 28 HB 0.03 0.01 0.20 -0.04 1.89 2.09 1nblA9 ILE 28 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 1nblA9 ILE 28 HG13 0.03 0.08 -0.06 -0.04 1.21 1.22 1nblA9 ILE 28 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1nblA9 ILE 28 HD13 0.02 -0.05 -0.16 -0.04 0.88 0.65 1nblA9 LEU 29 H 0.04 0.70 0.13 -0.55 8.37 8.70 1nblA9 LEU 29 HA 0.03 0.04 0.29 -0.75 4.35 3.96 1nblA9 LEU 29 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 1nblA9 LEU 29 HB3 0.02 0.19 0.19 -0.04 1.64 2.01 1nblA9 LEU 29 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1nblA9 LEU 29 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1nblA9 LEU 29 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1nblA9 CYS 30 H 0.08 0.42 -0.11 -0.55 8.50 8.35 1nblA9 CYS 30 HA 0.06 0.06 0.58 -0.75 4.58 4.54 1nblA9 CYS 30 HB2 0.18 0.10 -0.07 -0.04 2.97 3.14 1nblA9 CYS 30 HB3 0.11 -0.08 0.12 -0.04 2.97 3.08 1nblA9 ASP 31 H 0.08 0.25 -0.88 -0.55 8.40 7.30 1nblA9 ASP 31 HA 0.09 0.22 0.37 -0.75 4.63 4.55 1nblA9 ASP 31 HB2 0.08 0.02 0.01 -0.04 2.71 2.79 1nblA9 ASP 31 HB3 0.15 -0.06 0.19 -0.04 2.70 2.93 1nblA9 CYS 32 H 0.10 0.24 0.08 -0.55 8.50 8.37 1nblA9 CYS 32 HA 0.01 0.12 0.83 -0.75 4.58 4.79 1nblA9 CYS 32 HB2 0.01 -0.04 -0.09 -0.04 2.97 2.81 1nblA9 CYS 32 HB3 -0.20 0.05 -0.17 -0.04 2.97 2.61 1nblA9 ILE 33 H -0.20 0.46 0.21 -0.55 8.25 8.17 1nblA9 ILE 33 HA -0.09 0.19 0.76 -0.75 4.18 4.28 1nblA9 ILE 33 HB -0.18 -0.09 0.08 -0.04 1.89 1.65 1nblA9 ILE 33 HG12 -0.64 0.18 -0.01 -0.04 1.49 0.97 1nblA9 ILE 33 HG13 -0.21 -0.15 -0.12 -0.04 1.21 0.69 1nblA9 ILE 33 HG23 -0.54 0.02 -0.26 -0.04 0.93 0.11 1nblA9 ILE 33 HD13 -0.19 -0.00 -0.14 -0.04 0.88 0.51 1nblA9 HIS 34 H -0.00 0.21 0.10 -0.55 8.41 8.18 1nblA9 HIS 34 HA -0.05 0.22 0.81 -0.75 4.63 4.85 1nblA9 HIS 34 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.18 1nblA9 HIS 34 HB3 -0.02 -0.09 0.12 -0.04 3.20 3.16 1nblA9 HIS 34 HD2 -0.01 -0.18 -0.39 -0.04 6.97 6.34 1nblA9 HIS 34 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.61 1nblA9 VAL 35 H -0.31 0.45 0.04 -0.55 8.24 7.87 1nblA9 VAL 35 HA -0.02 0.09 0.80 -0.75 4.13 4.25 1nblA9 VAL 35 HB -0.05 -0.20 0.07 -0.04 2.12 1.90 1nblA9 VAL 35 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.81 1nblA9 VAL 35 HG23 -0.10 0.02 -0.26 -0.04 0.95 0.57 1nblA9 THR 36 H 0.00 0.11 0.02 -0.55 8.28 7.86 1nblA9 THR 36 HA -0.03 0.21 0.16 -0.75 4.39 3.98 1nblA9 THR 36 HB 0.02 0.02 0.18 -0.04 4.32 4.50 1nblA9 THR 36 HG23 0.10 0.02 -0.01 -0.04 1.22 1.29 1nblA9 THR 37 H -0.04 0.05 -0.22 -0.55 8.28 7.51 1nblA9 THR 37 HA -0.01 0.08 0.42 -0.75 4.39 4.13 1nblA9 THR 37 HB -0.01 -0.17 0.17 -0.04 4.32 4.26 1nblA9 THR 37 HG23 -0.01 0.00 0.05 -0.04 1.22 1.23 1nblA9 THR 38 H -0.01 0.05 0.14 -0.55 8.28 7.91 1nblA9 THR 38 HA -0.01 0.11 0.59 -0.75 4.39 4.33 1nblA9 THR 38 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 1nblA9 THR 38 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 1nblA9 THR 39 H -0.01 0.29 0.05 -0.55 8.28 8.06 1nblA9 THR 39 HA -0.02 0.12 0.45 -0.75 4.39 4.18 1nblA9 THR 39 HB -0.01 0.08 -0.25 -0.04 4.32 4.10 1nblA9 THR 39 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 1nblA9 CYS 40 H -0.02 0.12 0.05 -0.55 8.50 8.10 1nblA9 CYS 40 HA -0.02 -0.02 0.24 -0.75 4.58 4.03 1nblA9 CYS 40 HB2 -0.02 -0.03 0.15 -0.04 2.97 3.03 1nblA9 CYS 40 HB3 -0.01 0.38 -0.04 -0.04 2.97 3.26 1nblA9 PRO 41 HA 0.01 0.09 0.25 -0.51 4.44 4.27 1nblA9 PRO 41 HB2 0.04 -0.18 0.08 -0.04 2.28 2.18 1nblA9 PRO 41 HB3 0.02 0.08 0.12 -0.04 2.02 2.19 1nblA9 PRO 41 HG2 0.11 -0.10 -0.07 -0.04 2.03 1.93 1nblA9 PRO 41 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 1nblA9 PRO 41 HD2 0.03 0.24 0.14 -0.04 3.68 4.04 1nblA9 PRO 41 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 1nblA9 SER 42 H 0.01 0.12 0.12 -0.55 8.46 8.16 1nblA9 SER 42 HA -0.01 0.12 0.45 -0.75 4.49 4.29 1nblA9 SER 42 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 1nblA9 SER 42 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 1nblA9 SER 43 H 0.02 -0.02 -0.28 -0.55 8.46 7.64 1nblA9 SER 43 HA -0.07 0.09 0.40 -0.75 4.49 4.14 1nblA9 SER 43 HB2 0.18 -0.03 -0.03 -0.04 3.95 4.04 1nblA9 SER 43 HB3 0.15 0.06 -0.00 -0.04 3.93 4.09 1nblA9 HIS 44 H 0.04 0.05 -0.77 -0.55 8.41 7.19 1nblA9 HIS 44 HA -0.02 0.09 0.44 -0.75 4.63 4.39 1nblA9 HIS 44 HB2 -0.03 -0.13 -0.17 -0.04 3.26 2.90 1nblA9 HIS 44 HB3 -0.04 -0.02 -0.60 -0.04 3.20 2.49 1nblA9 HIS 44 HD2 -0.02 -0.14 0.10 -0.04 6.97 6.87 1nblA9 HIS 44 HE1 0.00 -0.06 -0.09 -0.04 7.75 7.55 1nblA9 PRO 45 HA -0.01 0.21 0.13 -0.51 4.44 4.27 1nblA9 PRO 45 HB2 -0.02 -0.10 -0.07 -0.04 2.28 2.05 1nblA9 PRO 45 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 1nblA9 PRO 45 HG2 -0.03 -0.15 -0.07 -0.04 2.03 1.74 1nblA9 PRO 45 HG3 -0.04 0.01 0.06 -0.04 2.03 2.02 1nblA9 PRO 45 HD2 -0.09 0.15 0.10 -0.04 3.68 3.81 1nblA9 PRO 45 HD3 -0.07 0.22 -0.16 -0.04 3.65 3.61 1nblA9 SER 46 H -0.00 0.51 -0.29 -0.55 8.46 8.13 1nblA9 SER 46 HA -0.02 0.16 0.30 -0.75 4.49 4.17 1nblA9 SER 46 HB2 -0.01 -0.13 -0.32 -0.04 3.95 3.44 1nblA9 SER 46 HB3 -0.01 0.00 -0.37 -0.04 3.93 3.51