============================================================================= 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 -3.553 0.743 -1.859 -99.200 -91.000 PHE 18 1.000 -14.612 -5.158 -6.430 -99.200 -91.000 HIS 34 0.900 2.836 9.953 0.317 -99.200 -91.000 HIS 44 0.900 5.664 -0.635 4.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nblA20 LYS 1 HA -0.14 -0.07 0.16 -0.75 4.32 3.51 1nblA20 LYS 1 HB2 -0.11 0.01 -0.07 -0.04 1.87 1.66 1nblA20 LYS 1 HB3 -0.21 0.17 -0.05 -0.04 1.79 1.66 1nblA20 LYS 1 HG2 -0.09 -0.05 -0.25 -0.04 1.46 1.03 1nblA20 LYS 1 HG3 -0.15 -0.08 -0.32 -0.04 1.46 0.87 1nblA20 LYS 1 HD2 -0.08 0.00 -0.17 -0.04 1.69 1.40 1nblA20 LYS 1 HD3 -0.08 0.03 -0.06 -0.04 1.68 1.52 1nblA20 LYS 1 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.88 1nblA20 LYS 1 HE3 -0.05 0.06 -0.12 -0.04 2.99 2.84 1nblA20 SER 2 H -0.14 0.16 -0.07 -0.55 8.46 7.86 1nblA20 SER 2 HA -0.15 0.10 0.55 -0.75 4.49 4.23 1nblA20 SER 2 HB2 -0.06 0.07 0.02 -0.04 3.95 3.94 1nblA20 SER 2 HB3 -0.02 0.08 -0.05 -0.04 3.93 3.90 1nblA20 CYS 3 H -0.13 0.10 -0.05 -0.55 8.50 7.87 1nblA20 CYS 3 HA -0.10 0.14 0.56 -0.75 4.58 4.43 1nblA20 CYS 3 HB2 -0.03 -0.07 0.02 -0.04 2.97 2.85 1nblA20 CYS 3 HB3 0.00 0.29 -0.04 -0.04 2.97 3.18 1nblA20 CYS 4 H -0.06 0.23 0.07 -0.55 8.50 8.19 1nblA20 CYS 4 HA 0.05 0.22 0.82 -0.75 4.58 4.92 1nblA20 CYS 4 HB2 -0.07 0.14 0.04 -0.04 2.97 3.04 1nblA20 CYS 4 HB3 -0.02 -0.14 -0.04 -0.04 2.97 2.73 1nblA20 ARG 5 H 0.13 0.42 0.18 -0.55 8.46 8.64 1nblA20 ARG 5 HA -0.18 0.15 0.55 -0.75 4.34 4.10 1nblA20 ARG 5 HB2 0.02 0.28 0.30 -0.04 1.90 2.46 1nblA20 ARG 5 HB3 0.04 0.02 0.23 -0.04 1.80 2.05 1nblA20 ARG 5 HG2 -0.02 0.04 0.08 -0.04 1.67 1.73 1nblA20 ARG 5 HG3 -0.05 -0.14 -0.07 -0.04 1.67 1.38 1nblA20 ARG 5 HD2 -0.11 -0.08 0.11 -0.04 3.22 3.09 1nblA20 ARG 5 HD3 -0.26 0.07 0.26 -0.04 3.22 3.25 1nblA20 ASN 6 H 0.00 0.21 -0.19 -0.55 8.53 8.00 1nblA20 ASN 6 HA -0.02 0.14 0.18 -0.75 4.76 4.30 1nblA20 ASN 6 HB2 -0.01 -0.17 0.22 -0.04 2.88 2.88 1nblA20 ASN 6 HB3 -0.02 0.25 0.37 -0.04 2.79 3.34 1nblA20 ASN 6 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1nblA20 ASN 6 HD22 -0.02 0.05 0.05 -0.04 7.74 7.78 1nblA20 THR 7 H -0.01 0.30 0.15 -0.55 8.28 8.17 1nblA20 THR 7 HA -0.00 0.15 0.53 -0.75 4.39 4.31 1nblA20 THR 7 HB -0.00 0.02 0.13 -0.04 4.32 4.42 1nblA20 THR 7 HG23 0.00 0.03 0.00 -0.04 1.22 1.22 1nblA20 LEU 8 H 0.00 0.04 -0.28 -0.55 8.37 7.59 1nblA20 LEU 8 HA 0.01 0.15 0.52 -0.75 4.35 4.27 1nblA20 LEU 8 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 1nblA20 LEU 8 HB3 0.01 0.05 -0.02 -0.04 1.64 1.63 1nblA20 LEU 8 HG 0.00 0.02 0.03 -0.04 1.64 1.65 1nblA20 LEU 8 HD13 0.00 0.03 -0.01 -0.04 0.93 0.90 1nblA20 LEU 8 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1nblA20 ALA 9 H 0.01 -0.02 -0.34 -0.55 8.40 7.51 1nblA20 ALA 9 HA 0.05 0.15 0.44 -0.75 4.34 4.23 1nblA20 ALA 9 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1nblA20 ARG 10 H 0.02 0.51 -0.04 -0.55 8.46 8.40 1nblA20 ARG 10 HA 0.01 0.10 0.49 -0.75 4.34 4.18 1nblA20 ARG 10 HB2 -0.03 0.06 0.11 -0.04 1.90 2.00 1nblA20 ARG 10 HB3 0.01 -0.05 0.21 -0.04 1.80 1.92 1nblA20 ARG 10 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.63 1nblA20 ARG 10 HG3 0.03 0.04 -0.14 -0.04 1.67 1.56 1nblA20 ARG 10 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1nblA20 ARG 10 HD3 0.06 -0.08 0.07 -0.04 3.22 3.23 1nblA20 ASN 11 H 0.04 0.11 -0.61 -0.55 8.53 7.53 1nblA20 ASN 11 HA 0.05 0.07 0.52 -0.75 4.76 4.65 1nblA20 ASN 11 HB2 0.02 0.06 0.26 -0.04 2.88 3.19 1nblA20 ASN 11 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1nblA20 ASN 11 HD21 0.01 -0.05 0.02 -0.04 7.03 6.96 1nblA20 ASN 11 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 1nblA20 CYS 12 H 0.05 0.65 0.02 -0.55 8.50 8.67 1nblA20 CYS 12 HA 0.04 0.02 0.47 -0.75 4.58 4.35 1nblA20 CYS 12 HB2 0.04 -0.00 0.12 -0.04 2.97 3.09 1nblA20 CYS 12 HB3 0.07 0.07 0.20 -0.04 2.97 3.27 1nblA20 TYR 13 H 0.18 0.45 -0.45 -0.55 8.29 7.92 1nblA20 TYR 13 HA 0.03 0.01 0.49 -0.75 4.56 4.33 1nblA20 TYR 13 HB2 0.03 0.09 0.01 -0.04 3.06 3.15 1nblA20 TYR 13 HB3 0.02 0.01 0.21 -0.04 2.98 3.18 1nblA20 TYR 13 HD2 0.02 0.03 -0.30 -0.04 7.15 6.85 1nblA20 TYR 13 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 1nblA20 ASN 14 H 0.20 0.57 -0.09 -0.55 8.53 8.67 1nblA20 ASN 14 HA 0.07 0.05 0.53 -0.75 4.76 4.65 1nblA20 ASN 14 HB2 0.09 0.08 0.17 -0.04 2.88 3.19 1nblA20 ASN 14 HB3 0.10 -0.05 0.07 -0.04 2.79 2.87 1nblA20 ASN 14 HD21 0.08 -0.05 -0.05 -0.04 7.03 6.96 1nblA20 ASN 14 HD22 0.09 -0.08 -0.03 -0.04 7.74 7.68 1nblA20 ALA 15 H 0.06 0.38 -0.38 -0.55 8.40 7.91 1nblA20 ALA 15 HA 0.07 0.04 0.58 -0.75 4.34 4.28 1nblA20 ALA 15 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1nblA20 CYS 16 H 0.01 0.50 -0.06 -0.55 8.50 8.40 1nblA20 CYS 16 HA 0.02 -0.06 0.54 -0.75 4.58 4.32 1nblA20 CYS 16 HB2 -0.00 -0.07 0.09 -0.04 2.97 2.95 1nblA20 CYS 16 HB3 -0.04 0.09 0.23 -0.04 2.97 3.20 1nblA20 ARG 17 H -0.07 0.20 -0.50 -0.55 8.46 7.54 1nblA20 ARG 17 HA -0.10 0.19 0.38 -0.75 4.34 4.06 1nblA20 ARG 17 HB2 -0.28 -0.02 0.08 -0.04 1.90 1.64 1nblA20 ARG 17 HB3 -0.06 0.06 0.14 -0.04 1.80 1.89 1nblA20 ARG 17 HG2 -0.06 -0.07 0.00 -0.04 1.67 1.50 1nblA20 ARG 17 HG3 -0.05 0.03 -0.07 -0.04 1.67 1.54 1nblA20 ARG 17 HD2 -0.14 -0.08 0.00 -0.04 3.22 2.96 1nblA20 ARG 17 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.08 1nblA20 PHE 18 H 0.15 0.14 -0.36 -0.55 8.34 7.71 1nblA20 PHE 18 HA -0.02 -0.04 0.57 -0.75 4.62 4.38 1nblA20 PHE 18 HB2 -0.01 0.04 0.25 -0.04 3.15 3.38 1nblA20 PHE 18 HB3 -0.01 0.07 0.18 -0.04 3.06 3.26 1nblA20 PHE 18 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.16 1nblA20 PHE 18 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.28 1nblA20 PHE 18 HZ -0.00 -0.04 -0.00 -0.04 7.32 7.24 1nblA20 THR 19 H 0.17 0.51 -0.05 -0.55 8.28 8.36 1nblA20 THR 19 HA 0.10 -0.00 0.39 -0.75 4.39 4.13 1nblA20 THR 19 HB 0.05 -0.16 0.17 -0.04 4.32 4.34 1nblA20 THR 19 HG23 0.10 -0.02 0.01 -0.04 1.22 1.26 1nblA20 GLY 20 H 0.02 0.06 0.11 -0.55 8.43 8.07 1nblA20 GLY 20 HA2 -0.02 0.16 0.50 -0.51 4.01 4.15 1nblA20 GLY 20 HA3 -0.01 -0.05 0.37 -0.51 4.01 3.81 1nblA20 GLY 21 H -0.01 0.46 -0.90 -0.55 8.43 7.43 1nblA20 GLY 21 HA2 -0.02 -0.03 0.69 -0.51 4.01 4.14 1nblA20 GLY 21 HA3 -0.02 -0.02 0.21 -0.51 4.01 3.67 1nblA20 SER 22 H -0.03 0.08 0.07 -0.55 8.46 8.03 1nblA20 SER 22 HA -0.05 0.22 0.46 -0.75 4.49 4.36 1nblA20 SER 22 HB2 -0.02 -0.11 0.07 -0.04 3.95 3.85 1nblA20 SER 22 HB3 -0.02 -0.04 0.14 -0.04 3.93 3.97 1nblA20 GLN 23 H -0.04 0.14 0.14 -0.55 8.47 8.16 1nblA20 GLN 23 HA -0.22 0.12 0.30 -0.75 4.36 3.81 1nblA20 GLN 23 HB2 0.00 0.00 0.13 -0.04 2.15 2.25 1nblA20 GLN 23 HB3 0.06 0.04 0.01 -0.04 2.02 2.10 1nblA20 GLN 23 HG2 -0.16 0.04 0.02 -0.04 2.40 2.26 1nblA20 GLN 23 HG3 -0.07 0.00 0.07 -0.04 2.39 2.36 1nblA20 GLN 23 HE21 0.20 -0.00 -0.02 -0.04 6.97 7.11 1nblA20 GLN 23 HE22 0.10 0.01 -0.01 -0.04 7.69 7.74 1nblA20 PRO 24 HA 0.05 0.17 0.53 -0.51 4.44 4.68 1nblA20 PRO 24 HB2 0.01 -0.04 0.01 -0.04 2.28 2.21 1nblA20 PRO 24 HB3 0.02 0.09 0.00 -0.04 2.02 2.09 1nblA20 PRO 24 HG2 0.01 0.07 0.03 -0.04 2.03 2.09 1nblA20 PRO 24 HG3 0.02 0.11 0.03 -0.04 2.03 2.14 1nblA20 PRO 24 HD2 -0.01 -0.03 -0.04 -0.04 3.68 3.57 1nblA20 PRO 24 HD3 0.01 0.14 0.12 -0.04 3.65 3.88 1nblA20 THR 25 H -0.01 0.09 -0.32 -0.55 8.28 7.50 1nblA20 THR 25 HA 0.01 0.05 0.44 -0.75 4.39 4.14 1nblA20 THR 25 HB -0.02 0.09 0.05 -0.04 4.32 4.40 1nblA20 THR 25 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 1nblA20 CYS 26 H -0.04 0.50 -0.39 -0.55 8.50 8.02 1nblA20 CYS 26 HA 0.01 -0.01 0.47 -0.75 4.58 4.30 1nblA20 CYS 26 HB2 -0.45 0.10 0.12 -0.04 2.97 2.70 1nblA20 CYS 26 HB3 -0.35 -0.08 0.09 -0.04 2.97 2.59 1nblA20 GLY 27 H 0.14 0.59 -0.05 -0.55 8.43 8.56 1nblA20 GLY 27 HA2 0.21 -0.16 0.47 -0.51 4.01 4.02 1nblA20 GLY 27 HA3 0.16 0.19 0.32 -0.51 4.01 4.17 1nblA20 ILE 28 H 0.06 0.38 -0.45 -0.55 8.25 7.69 1nblA20 ILE 28 HA 0.04 0.13 0.83 -0.75 4.18 4.42 1nblA20 ILE 28 HB 0.03 0.04 0.20 -0.04 1.89 2.12 1nblA20 ILE 28 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.42 1nblA20 ILE 28 HG13 0.03 0.10 -0.06 -0.04 1.21 1.24 1nblA20 ILE 28 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.75 1nblA20 ILE 28 HD13 0.02 -0.05 -0.17 -0.04 0.88 0.64 1nblA20 LEU 29 H 0.05 0.74 0.13 -0.55 8.37 8.75 1nblA20 LEU 29 HA 0.03 0.03 0.29 -0.75 4.35 3.94 1nblA20 LEU 29 HB2 0.02 -0.06 0.11 -0.04 1.64 1.67 1nblA20 LEU 29 HB3 0.03 0.23 0.20 -0.04 1.64 2.06 1nblA20 LEU 29 HG 0.04 0.05 -0.09 -0.04 1.64 1.60 1nblA20 LEU 29 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 1nblA20 LEU 29 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1nblA20 CYS 30 H 0.08 0.47 -0.08 -0.55 8.50 8.42 1nblA20 CYS 30 HA 0.06 0.05 0.57 -0.75 4.58 4.51 1nblA20 CYS 30 HB2 0.17 0.10 -0.07 -0.04 2.97 3.14 1nblA20 CYS 30 HB3 0.11 -0.09 0.13 -0.04 2.97 3.08 1nblA20 ASP 31 H 0.08 0.27 -0.87 -0.55 8.40 7.33 1nblA20 ASP 31 HA 0.08 0.21 0.34 -0.75 4.63 4.51 1nblA20 ASP 31 HB2 0.09 0.03 0.06 -0.04 2.71 2.85 1nblA20 ASP 31 HB3 0.18 -0.07 0.18 -0.04 2.70 2.95 1nblA20 CYS 32 H 0.09 0.28 0.07 -0.55 8.50 8.39 1nblA20 CYS 32 HA -0.01 0.14 0.84 -0.75 4.58 4.79 1nblA20 CYS 32 HB2 0.01 -0.03 -0.09 -0.04 2.97 2.81 1nblA20 CYS 32 HB3 -0.21 0.05 -0.29 -0.04 2.97 2.48 1nblA20 ILE 33 H -0.19 0.46 0.16 -0.55 8.25 8.12 1nblA20 ILE 33 HA -0.09 0.19 0.55 -0.75 4.18 4.08 1nblA20 ILE 33 HB -0.18 -0.09 0.09 -0.04 1.89 1.67 1nblA20 ILE 33 HG12 -0.54 0.20 0.02 -0.04 1.49 1.12 1nblA20 ILE 33 HG13 -0.19 -0.15 -0.11 -0.04 1.21 0.72 1nblA20 ILE 33 HG23 -0.55 0.03 -0.21 -0.04 0.93 0.15 1nblA20 ILE 33 HD13 -0.21 -0.00 -0.10 -0.04 0.88 0.52 1nblA20 HIS 34 H -0.00 0.21 0.10 -0.55 8.41 8.17 1nblA20 HIS 34 HA -0.04 0.24 0.59 -0.75 4.63 4.67 1nblA20 HIS 34 HB2 -0.02 0.03 0.04 -0.04 3.26 3.28 1nblA20 HIS 34 HB3 -0.02 -0.10 0.11 -0.04 3.20 3.14 1nblA20 HIS 34 HD2 0.00 -0.10 0.00 -0.04 6.97 6.83 1nblA20 HIS 34 HE1 -0.01 -0.08 -0.08 -0.04 7.75 7.54 1nblA20 VAL 35 H -0.28 0.40 0.01 -0.55 8.24 7.82 1nblA20 VAL 35 HA 0.04 0.13 0.85 -0.75 4.13 4.39 1nblA20 VAL 35 HB -0.02 -0.19 0.15 -0.04 2.12 2.02 1nblA20 VAL 35 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.88 1nblA20 VAL 35 HG23 -0.08 0.03 -0.12 -0.04 0.95 0.74 1nblA20 THR 36 H 0.04 0.08 0.17 -0.55 8.28 8.02 1nblA20 THR 36 HA 0.05 0.25 0.73 -0.75 4.39 4.65 1nblA20 THR 36 HB 0.04 0.04 0.15 -0.04 4.32 4.52 1nblA20 THR 36 HG23 0.12 0.02 -0.06 -0.04 1.22 1.25 1nblA20 THR 37 H -0.01 -0.15 -0.04 -0.55 8.28 7.54 1nblA20 THR 37 HA -0.01 -0.02 0.39 -0.75 4.39 4.00 1nblA20 THR 37 HB -0.03 0.13 -0.13 -0.04 4.32 4.25 1nblA20 THR 37 HG23 -0.05 0.07 -0.55 -0.04 1.22 0.64 1nblA20 THR 38 H -0.01 -0.08 0.23 -0.55 8.28 7.88 1nblA20 THR 38 HA -0.00 0.19 0.25 -0.75 4.39 4.07 1nblA20 THR 38 HB -0.00 -0.03 0.08 -0.04 4.32 4.32 1nblA20 THR 38 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 1nblA20 THR 39 H -0.01 0.11 0.27 -0.55 8.28 8.10 1nblA20 THR 39 HA -0.02 0.11 0.43 -0.75 4.39 4.15 1nblA20 THR 39 HB -0.01 0.04 -0.19 -0.04 4.32 4.12 1nblA20 THR 39 HG23 -0.01 0.06 0.09 -0.04 1.22 1.32 1nblA20 CYS 40 H -0.02 0.16 0.12 -0.55 8.50 8.22 1nblA20 CYS 40 HA -0.02 0.04 0.66 -0.75 4.58 4.51 1nblA20 CYS 40 HB2 -0.01 0.01 0.14 -0.04 2.97 3.06 1nblA20 CYS 40 HB3 -0.00 0.37 0.05 -0.04 2.97 3.35 1nblA20 PRO 41 HA 0.01 0.11 0.39 -0.51 4.44 4.44 1nblA20 PRO 41 HB2 0.04 -0.17 0.08 -0.04 2.28 2.19 1nblA20 PRO 41 HB3 0.02 0.08 0.09 -0.04 2.02 2.18 1nblA20 PRO 41 HG2 0.12 -0.10 -0.07 -0.04 2.03 1.94 1nblA20 PRO 41 HG3 0.06 0.07 0.02 -0.04 2.03 2.14 1nblA20 PRO 41 HD2 0.03 0.21 0.21 -0.04 3.68 4.08 1nblA20 PRO 41 HD3 0.00 0.15 0.24 -0.04 3.65 4.00 1nblA20 SER 42 H 0.01 0.13 0.12 -0.55 8.46 8.17 1nblA20 SER 42 HA -0.01 0.13 0.44 -0.75 4.49 4.29 1nblA20 SER 42 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1nblA20 SER 42 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 1nblA20 SER 43 H 0.03 -0.01 -0.22 -0.55 8.46 7.71 1nblA20 SER 43 HA -0.08 0.09 0.41 -0.75 4.49 4.15 1nblA20 SER 43 HB2 0.19 -0.04 -0.02 -0.04 3.95 4.04 1nblA20 SER 43 HB3 0.12 0.07 0.01 -0.04 3.93 4.08 1nblA20 HIS 44 H 0.03 0.01 -0.83 -0.55 8.41 7.08 1nblA20 HIS 44 HA -0.02 0.13 0.43 -0.75 4.63 4.41 1nblA20 HIS 44 HB2 -0.03 -0.12 -0.13 -0.04 3.26 2.95 1nblA20 HIS 44 HB3 -0.04 -0.05 -0.55 -0.04 3.20 2.51 1nblA20 HIS 44 HD2 -0.02 -0.11 0.05 -0.04 6.97 6.84 1nblA20 HIS 44 HE1 0.00 -0.05 -0.08 -0.04 7.75 7.57 1nblA20 PRO 45 HA -0.01 0.19 0.26 -0.51 4.44 4.38 1nblA20 PRO 45 HB2 -0.02 -0.07 -0.06 -0.04 2.28 2.10 1nblA20 PRO 45 HB3 -0.02 0.04 0.06 -0.04 2.02 2.05 1nblA20 PRO 45 HG2 -0.03 -0.18 -0.08 -0.04 2.03 1.70 1nblA20 PRO 45 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 1nblA20 PRO 45 HD2 -0.09 0.17 0.07 -0.04 3.68 3.80 1nblA20 PRO 45 HD3 -0.07 0.27 -0.16 -0.04 3.65 3.64 1nblA20 SER 46 H -0.01 0.56 -0.25 -0.55 8.46 8.22 1nblA20 SER 46 HA -0.02 0.19 0.34 -0.75 4.49 4.25 1nblA20 SER 46 HB2 -0.02 -0.12 -0.29 -0.04 3.95 3.48 1nblA20 SER 46 HB3 -0.02 -0.02 -0.43 -0.04 3.93 3.42