============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 13 0.900 -1.737 5.152 5.788 -99.200 -91.000 HIS 19 0.900 -2.328 -3.009 -3.439 -99.200 -91.000 TYR 29 0.840 3.518 2.324 6.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA17 ALA 1 HA -0.03 -0.02 0.11 -0.75 4.34 3.65 1l4vA17 ALA 1 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.37 1l4vA17 THR 2 H -0.01 0.15 0.05 -0.55 8.28 7.91 1l4vA17 THR 2 HA -0.01 0.11 0.59 -0.75 4.39 4.33 1l4vA17 THR 2 HB -0.01 0.10 -0.02 -0.04 4.32 4.35 1l4vA17 THR 2 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1l4vA17 CYS 3 H -0.01 0.13 -0.08 -0.55 8.50 7.99 1l4vA17 CYS 3 HA 0.01 0.02 0.41 -0.75 4.58 4.26 1l4vA17 CYS 3 HB2 -0.01 -0.08 -0.15 -0.04 2.97 2.69 1l4vA17 CYS 3 HB3 0.01 -0.10 -0.03 -0.04 2.97 2.80 1l4vA17 ASP 4 H -0.00 0.05 0.12 -0.55 8.40 8.02 1l4vA17 ASP 4 HA -0.01 0.03 0.33 -0.75 4.63 4.23 1l4vA17 ASP 4 HB2 -0.01 -0.08 -0.08 -0.04 2.71 2.50 1l4vA17 ASP 4 HB3 -0.01 0.14 -0.01 -0.04 2.70 2.78 1l4vA17 LEU 5 H -0.01 -0.17 0.18 -0.55 8.37 7.83 1l4vA17 LEU 5 HA -0.01 0.21 0.53 -0.75 4.35 4.32 1l4vA17 LEU 5 HB2 -0.01 -0.13 -0.33 -0.04 1.64 1.14 1l4vA17 LEU 5 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.53 1l4vA17 LEU 5 HG -0.01 0.23 0.15 -0.04 1.64 1.97 1l4vA17 LEU 5 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 1l4vA17 LEU 5 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 1l4vA17 LEU 6 H -0.01 -0.05 0.12 -0.55 8.37 7.89 1l4vA17 LEU 6 HA -0.01 0.26 0.60 -0.75 4.35 4.44 1l4vA17 LEU 6 HB2 -0.01 0.01 -0.29 -0.04 1.64 1.31 1l4vA17 LEU 6 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.66 1l4vA17 LEU 6 HG -0.01 0.09 0.17 -0.04 1.64 1.85 1l4vA17 LEU 6 HD13 -0.01 0.06 0.11 -0.04 0.93 1.05 1l4vA17 LEU 6 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 1l4vA17 SER 7 H -0.01 -0.05 0.05 -0.55 8.46 7.90 1l4vA17 SER 7 HA -0.01 0.12 0.46 -0.75 4.49 4.31 1l4vA17 SER 7 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.91 1l4vA17 SER 7 HB3 -0.02 0.00 -0.14 -0.04 3.93 3.74 1l4vA17 GLY 8 H -0.01 0.01 0.07 -0.55 8.43 7.95 1l4vA17 GLY 8 HA2 -0.01 0.14 0.38 -0.51 4.01 4.01 1l4vA17 GLY 8 HA3 -0.01 -0.08 0.39 -0.51 4.01 3.80 1l4vA17 THR 9 H -0.02 -0.03 -0.00 -0.55 8.28 7.68 1l4vA17 THR 9 HA -0.01 0.29 0.81 -0.75 4.39 4.73 1l4vA17 THR 9 HB -0.02 -0.14 0.16 -0.04 4.32 4.29 1l4vA17 THR 9 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 1l4vA17 GLY 10 H -0.04 0.11 -0.04 -0.55 8.43 7.92 1l4vA17 GLY 10 HA2 -0.05 0.02 0.39 -0.51 4.01 3.86 1l4vA17 GLY 10 HA3 -0.05 0.16 0.24 -0.51 4.01 3.85 1l4vA17 ILE 11 H -0.06 0.09 0.04 -0.55 8.25 7.76 1l4vA17 ILE 11 HA -0.13 0.12 0.46 -0.75 4.18 3.87 1l4vA17 ILE 11 HB -0.04 -0.08 0.12 -0.04 1.89 1.84 1l4vA17 ILE 11 HG12 -0.05 -0.11 0.05 -0.04 1.49 1.35 1l4vA17 ILE 11 HG13 -0.03 0.02 0.05 -0.04 1.21 1.20 1l4vA17 ILE 11 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 1l4vA17 ILE 11 HD13 -0.04 0.03 0.05 -0.04 0.88 0.88 1l4vA17 ASN 12 H -0.06 -0.06 -0.24 -0.55 8.53 7.62 1l4vA17 ASN 12 HA -0.01 0.02 0.35 -0.75 4.76 4.36 1l4vA17 ASN 12 HB2 -0.02 -0.00 -0.00 -0.04 2.88 2.82 1l4vA17 ASN 12 HB3 0.02 0.03 -0.11 -0.04 2.79 2.69 1l4vA17 ASN 12 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.94 1l4vA17 ASN 12 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1l4vA17 HIS 13 H 0.08 -0.09 0.13 -0.55 8.41 7.99 1l4vA17 HIS 13 HA 0.02 -0.05 0.46 -0.75 4.63 4.30 1l4vA17 HIS 13 HB2 0.02 0.04 -0.33 -0.04 3.26 2.95 1l4vA17 HIS 13 HB3 0.03 0.03 -0.02 -0.04 3.20 3.19 1l4vA17 HIS 13 HD2 0.05 -0.04 0.03 -0.04 6.97 6.96 1l4vA17 HIS 13 HE1 0.18 0.05 0.11 -0.04 7.75 8.04 1l4vA17 SER 14 H 0.09 0.15 0.16 -0.55 8.46 8.31 1l4vA17 SER 14 HA 0.00 0.19 0.44 -0.75 4.49 4.37 1l4vA17 SER 14 HB2 0.02 0.11 0.09 -0.04 3.95 4.12 1l4vA17 SER 14 HB3 0.02 -0.08 0.17 -0.04 3.93 4.00 1l4vA17 ALA 15 H 0.01 -0.01 -0.06 -0.55 8.40 7.80 1l4vA17 ALA 15 HA -0.06 0.11 0.31 -0.75 4.34 3.95 1l4vA17 ALA 15 HB3 0.08 0.03 0.01 -0.04 1.41 1.48 1l4vA17 CYS 16 H 0.00 0.03 -0.33 -0.55 8.50 7.65 1l4vA17 CYS 16 HA 0.05 0.09 0.22 -0.75 4.58 4.19 1l4vA17 CYS 16 HB2 0.01 0.11 -0.46 -0.04 2.97 2.59 1l4vA17 CYS 16 HB3 0.05 0.09 -0.35 -0.04 2.97 2.72 1l4vA17 ALA 17 H -0.07 0.38 -0.36 -0.55 8.40 7.80 1l4vA17 ALA 17 HA -0.06 -0.08 0.25 -0.75 4.34 3.70 1l4vA17 ALA 17 HB3 -0.04 0.13 0.22 -0.04 1.41 1.67 1l4vA17 ALA 18 H -0.32 0.46 -0.65 -0.55 8.40 7.36 1l4vA17 ALA 18 HA -0.09 0.04 0.48 -0.75 4.34 4.01 1l4vA17 ALA 18 HB3 -0.18 -0.04 0.08 -0.04 1.41 1.23 1l4vA17 HIS 19 H -1.17 0.40 0.04 -0.55 8.41 7.14 1l4vA17 HIS 19 HA 0.01 0.04 0.33 -0.75 4.63 4.25 1l4vA17 HIS 19 HB2 0.01 0.04 -0.03 -0.04 3.26 3.24 1l4vA17 HIS 19 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 1l4vA17 HIS 19 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 1l4vA17 HIS 19 HE1 0.01 -0.11 -0.08 -0.04 7.75 7.53 1l4vA17 CYS 20 H -0.04 0.48 -0.28 -0.55 8.50 8.11 1l4vA17 CYS 20 HA 0.04 0.00 0.17 -0.75 4.58 4.04 1l4vA17 CYS 20 HB2 -0.01 0.25 -0.06 -0.04 2.97 3.11 1l4vA17 CYS 20 HB3 -0.01 0.05 -0.12 -0.04 2.97 2.84 1l4vA17 LEU 21 H -0.03 0.43 -0.60 -0.55 8.37 7.61 1l4vA17 LEU 21 HA -0.01 0.07 0.17 -0.75 4.35 3.83 1l4vA17 LEU 21 HB2 -0.03 0.27 0.27 -0.04 1.64 2.11 1l4vA17 LEU 21 HB3 -0.01 -0.05 0.07 -0.04 1.64 1.61 1l4vA17 LEU 21 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 1l4vA17 LEU 21 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1l4vA17 LEU 21 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1l4vA17 LEU 22 H 0.01 0.41 0.00 -0.55 8.37 8.25 1l4vA17 LEU 22 HA 0.01 0.04 0.40 -0.75 4.35 4.05 1l4vA17 LEU 22 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 1l4vA17 LEU 22 HB3 0.02 -0.05 0.10 -0.04 1.64 1.66 1l4vA17 LEU 22 HG 0.04 0.24 0.19 -0.04 1.64 2.07 1l4vA17 LEU 22 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.75 1l4vA17 LEU 22 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 1l4vA17 ARG 23 H 0.03 0.54 -0.49 -0.55 8.46 7.99 1l4vA17 ARG 23 HA 0.02 0.02 0.51 -0.75 4.34 4.15 1l4vA17 ARG 23 HB2 0.05 0.09 -0.23 -0.04 1.90 1.77 1l4vA17 ARG 23 HB3 0.03 -0.04 -0.16 -0.04 1.80 1.58 1l4vA17 ARG 23 HG2 0.05 -0.02 -0.09 -0.04 1.67 1.57 1l4vA17 ARG 23 HG3 0.05 -0.08 -0.12 -0.04 1.67 1.48 1l4vA17 ARG 23 HD2 0.02 0.02 0.06 -0.04 3.22 3.29 1l4vA17 ARG 23 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 1l4vA17 GLY 24 H 0.01 0.37 -0.29 -0.55 8.43 7.98 1l4vA17 GLY 24 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1l4vA17 GLY 24 HA3 0.01 0.09 0.86 -0.51 4.01 4.46 1l4vA17 ASN 25 H 0.01 0.52 0.29 -0.55 8.53 8.80 1l4vA17 ASN 25 HA 0.00 0.13 0.83 -0.75 4.76 4.97 1l4vA17 ASN 25 HB2 0.01 0.12 -0.03 -0.04 2.88 2.94 1l4vA17 ASN 25 HB3 0.00 -0.15 -0.10 -0.04 2.79 2.50 1l4vA17 ASN 25 HD21 0.01 0.10 -0.21 -0.04 7.03 6.89 1l4vA17 ASN 25 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.53 1l4vA17 ARG 26 H -0.00 0.19 0.26 -0.55 8.46 8.35 1l4vA17 ARG 26 HA -0.01 0.20 0.91 -0.75 4.34 4.70 1l4vA17 ARG 26 HB2 -0.01 -0.10 0.08 -0.04 1.90 1.83 1l4vA17 ARG 26 HB3 -0.02 0.14 0.07 -0.04 1.80 1.95 1l4vA17 ARG 26 HG2 -0.01 0.00 0.18 -0.04 1.67 1.80 1l4vA17 ARG 26 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 1l4vA17 ARG 26 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.11 1l4vA17 ARG 26 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 1l4vA17 GLY 27 H -0.01 0.04 0.24 -0.55 8.43 8.16 1l4vA17 GLY 27 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 1l4vA17 GLY 27 HA3 -0.03 0.15 0.71 -0.51 4.01 4.33 1l4vA17 GLY 28 H -0.03 0.24 0.23 -0.55 8.43 8.32 1l4vA17 GLY 28 HA2 0.04 0.14 0.33 -0.51 4.01 4.01 1l4vA17 GLY 28 HA3 0.04 0.01 0.15 -0.51 4.01 3.71 1l4vA17 TYR 29 H 0.33 0.61 0.23 -0.55 8.29 8.91 1l4vA17 TYR 29 HA -0.14 0.12 0.80 -0.75 4.56 4.59 1l4vA17 TYR 29 HB2 -0.60 0.02 0.12 -0.04 3.06 2.57 1l4vA17 TYR 29 HB3 -0.25 0.00 -0.24 -0.04 2.98 2.46 1l4vA17 TYR 29 HD2 0.02 0.07 0.03 -0.04 7.15 7.23 1l4vA17 TYR 29 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1l4vA17 CYS 30 H 0.14 0.22 0.10 -0.55 8.50 8.41 1l4vA17 CYS 30 HA -0.27 0.28 1.04 -0.75 4.58 4.87 1l4vA17 CYS 30 HB2 0.04 -0.05 -0.12 -0.04 2.97 2.81 1l4vA17 CYS 30 HB3 -0.07 0.04 -0.14 -0.04 2.97 2.76 1l4vA17 ASN 31 H -0.35 0.50 0.35 -0.55 8.53 8.47 1l4vA17 ASN 31 HA -0.24 0.17 0.75 -0.75 4.76 4.68 1l4vA17 ASN 31 HB2 -0.04 -0.12 0.03 -0.04 2.88 2.71 1l4vA17 ASN 31 HB3 -0.06 0.09 0.08 -0.04 2.79 2.85 1l4vA17 ASN 31 HD21 0.04 0.03 0.01 -0.04 7.03 7.06 1l4vA17 ASN 31 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 1l4vA17 GLY 32 H -0.01 0.18 0.15 -0.55 8.43 8.21 1l4vA17 GLY 32 HA2 -0.02 0.23 0.30 -0.51 4.01 4.01 1l4vA17 GLY 32 HA3 -0.00 0.05 0.33 -0.51 4.01 3.88 1l4vA17 LYS 33 H -0.02 -0.07 -0.75 -0.55 8.42 7.02 1l4vA17 LYS 33 HA -0.01 0.10 0.35 -0.75 4.32 4.01 1l4vA17 LYS 33 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.79 1l4vA17 LYS 33 HB3 -0.02 -0.02 -0.10 -0.04 1.79 1.61 1l4vA17 LYS 33 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1l4vA17 LYS 33 HG3 -0.01 0.07 0.14 -0.04 1.46 1.63 1l4vA17 LYS 33 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1l4vA17 LYS 33 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1l4vA17 LYS 33 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1l4vA17 LYS 33 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.94 1l4vA17 ALA 34 H -0.04 0.27 -0.91 -0.55 8.40 7.18 1l4vA17 ALA 34 HA -0.03 -0.04 0.24 -0.75 4.34 3.75 1l4vA17 ALA 34 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 1l4vA17 VAL 35 H -0.07 0.25 0.03 -0.55 8.24 7.91 1l4vA17 VAL 35 HA -0.02 0.25 0.77 -0.75 4.13 4.37 1l4vA17 VAL 35 HB -0.04 -0.12 -0.10 -0.04 2.12 1.82 1l4vA17 VAL 35 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.77 1l4vA17 VAL 35 HG23 -0.01 0.08 -0.39 -0.04 0.95 0.59 1l4vA17 CYS 36 H -0.01 0.32 0.08 -0.55 8.50 8.35 1l4vA17 CYS 36 HA -0.05 0.09 0.84 -0.75 4.58 4.71 1l4vA17 CYS 36 HB2 0.04 0.28 0.22 -0.04 2.97 3.46 1l4vA17 CYS 36 HB3 0.10 -0.02 0.07 -0.04 2.97 3.07 1l4vA17 VAL 37 H -0.06 0.38 0.26 -0.55 8.24 8.27 1l4vA17 VAL 37 HA 0.05 0.10 0.83 -0.75 4.13 4.35 1l4vA17 VAL 37 HB 0.15 -0.01 0.18 -0.04 2.12 2.41 1l4vA17 VAL 37 HG13 0.11 0.01 -0.04 -0.04 0.97 1.02 1l4vA17 VAL 37 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 1l4vA17 CYS 38 H 0.06 0.10 0.15 -0.55 8.50 8.27 1l4vA17 CYS 38 HA 0.06 0.05 0.39 -0.75 4.58 4.33 1l4vA17 CYS 38 HB2 0.04 -0.00 0.13 -0.04 2.97 3.10 1l4vA17 CYS 38 HB3 0.03 0.00 0.01 -0.04 2.97 2.97 1l4vA17 ARG 39 H 0.02 0.24 0.24 -0.55 8.46 8.40 1l4vA17 ARG 39 HA 0.00 -0.06 0.41 -0.75 4.34 3.94 1l4vA17 ARG 39 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.93 1l4vA17 ARG 39 HB3 0.01 -0.01 -0.46 -0.04 1.80 1.29 1l4vA17 ARG 39 HG2 -0.08 -0.06 -0.23 -0.04 1.67 1.25 1l4vA17 ARG 39 HG3 -0.03 -0.01 -0.39 -0.04 1.67 1.20 1l4vA17 ARG 39 HD2 -0.04 0.10 -0.32 -0.04 3.22 2.92 1l4vA17 ARG 39 HD3 -0.03 -0.10 -0.21 -0.04 3.22 2.83 1l4vA17 ASN 40 H -0.01 0.11 0.05 -0.55 8.53 8.13 1l4vA17 ASN 40 HA -0.01 0.11 0.81 -0.75 4.76 4.92 1l4vA17 ASN 40 HB2 -0.00 0.02 -0.02 -0.04 2.88 2.83 1l4vA17 ASN 40 HB3 -0.00 0.03 0.09 -0.04 2.79 2.86 1l4vA17 ASN 40 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 1l4vA17 ASN 40 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74