============================================================================= 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 -1.859 7.098 3.603 -99.200 -91.000 HIS 19 0.900 -1.012 -5.315 -3.329 -99.200 -91.000 TYR 29 0.840 2.590 1.967 6.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA16 ALA 1 HA -0.14 0.02 0.13 -0.75 4.34 3.60 1l4vA16 ALA 1 HB3 -0.32 -0.03 0.02 -0.04 1.41 1.04 1l4vA16 THR 2 H -0.04 0.18 0.11 -0.55 8.28 7.98 1l4vA16 THR 2 HA -0.02 -0.30 0.40 -0.75 4.39 3.72 1l4vA16 THR 2 HB -0.01 -0.02 0.22 -0.04 4.32 4.46 1l4vA16 THR 2 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1l4vA16 CYS 3 H -0.00 0.05 -0.07 -0.55 8.50 7.93 1l4vA16 CYS 3 HA -0.01 0.25 0.68 -0.75 4.58 4.75 1l4vA16 CYS 3 HB2 0.01 -0.04 -0.07 -0.04 2.97 2.84 1l4vA16 CYS 3 HB3 0.00 -0.12 -0.01 -0.04 2.97 2.80 1l4vA16 ASP 4 H -0.01 0.18 0.09 -0.55 8.40 8.12 1l4vA16 ASP 4 HA -0.00 0.06 0.50 -0.75 4.63 4.43 1l4vA16 ASP 4 HB2 -0.01 0.16 -0.51 -0.04 2.71 2.31 1l4vA16 ASP 4 HB3 -0.01 -0.03 -0.10 -0.04 2.70 2.52 1l4vA16 LEU 5 H -0.00 0.21 0.16 -0.55 8.37 8.19 1l4vA16 LEU 5 HA -0.01 0.16 0.69 -0.75 4.35 4.44 1l4vA16 LEU 5 HB2 -0.00 -0.00 0.13 -0.04 1.64 1.73 1l4vA16 LEU 5 HB3 -0.00 0.06 -0.02 -0.04 1.64 1.63 1l4vA16 LEU 5 HG -0.01 0.02 0.14 -0.04 1.64 1.75 1l4vA16 LEU 5 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1l4vA16 LEU 5 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1l4vA16 LEU 6 H -0.01 0.03 -0.16 -0.55 8.37 7.68 1l4vA16 LEU 6 HA -0.01 0.07 0.35 -0.75 4.35 4.02 1l4vA16 LEU 6 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.61 1l4vA16 LEU 6 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.63 1l4vA16 LEU 6 HG -0.00 0.03 0.10 -0.04 1.64 1.72 1l4vA16 LEU 6 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 1l4vA16 LEU 6 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 1l4vA16 SER 7 H -0.01 0.08 -1.22 -0.55 8.46 6.77 1l4vA16 SER 7 HA -0.01 0.07 0.64 -0.75 4.49 4.44 1l4vA16 SER 7 HB2 -0.01 -0.05 -0.19 -0.04 3.95 3.65 1l4vA16 SER 7 HB3 -0.01 0.08 -0.09 -0.04 3.93 3.87 1l4vA16 GLY 8 H -0.01 0.09 0.09 -0.55 8.43 8.06 1l4vA16 GLY 8 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 1l4vA16 GLY 8 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1l4vA16 THR 9 H -0.01 0.11 0.13 -0.55 8.28 7.96 1l4vA16 THR 9 HA -0.02 -0.02 0.28 -0.75 4.39 3.87 1l4vA16 THR 9 HB -0.01 -0.02 0.14 -0.04 4.32 4.38 1l4vA16 THR 9 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1l4vA16 GLY 10 H -0.02 -0.01 -0.35 -0.55 8.43 7.50 1l4vA16 GLY 10 HA2 -0.02 0.19 0.59 -0.51 4.01 4.27 1l4vA16 GLY 10 HA3 -0.02 0.12 0.36 -0.51 4.01 3.96 1l4vA16 ILE 11 H -0.04 0.16 0.03 -0.55 8.25 7.85 1l4vA16 ILE 11 HA -0.05 0.10 0.53 -0.75 4.18 4.01 1l4vA16 ILE 11 HB -0.04 0.03 0.12 -0.04 1.89 1.96 1l4vA16 ILE 11 HG12 -0.08 0.03 0.10 -0.04 1.49 1.50 1l4vA16 ILE 11 HG13 -0.35 -0.07 0.14 -0.04 1.21 0.89 1l4vA16 ILE 11 HG23 -0.11 0.00 0.04 -0.04 0.93 0.83 1l4vA16 ILE 11 HD13 0.08 0.04 0.02 -0.04 0.88 0.98 1l4vA16 ASN 12 H -0.05 0.80 -0.79 -0.55 8.53 7.94 1l4vA16 ASN 12 HA -0.11 0.14 0.44 -0.75 4.76 4.48 1l4vA16 ASN 12 HB2 -0.02 0.08 -0.14 -0.04 2.88 2.75 1l4vA16 ASN 12 HB3 0.00 -0.06 -0.08 -0.04 2.79 2.61 1l4vA16 ASN 12 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.88 1l4vA16 ASN 12 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1l4vA16 HIS 13 H -0.06 0.09 -0.60 -0.55 8.41 7.29 1l4vA16 HIS 13 HA 0.07 -0.15 0.40 -0.75 4.63 4.20 1l4vA16 HIS 13 HB2 0.04 0.15 -0.07 -0.04 3.26 3.34 1l4vA16 HIS 13 HB3 0.07 0.05 0.10 -0.04 3.20 3.38 1l4vA16 HIS 13 HD2 0.02 0.03 -0.02 -0.04 6.97 6.95 1l4vA16 HIS 13 HE1 0.05 0.07 0.04 -0.04 7.75 7.86 1l4vA16 SER 14 H 0.16 0.48 0.52 -0.55 8.46 9.08 1l4vA16 SER 14 HA 0.08 0.02 0.33 -0.75 4.49 4.17 1l4vA16 SER 14 HB2 0.07 0.04 0.19 -0.04 3.95 4.21 1l4vA16 SER 14 HB3 0.05 0.02 0.02 -0.04 3.93 3.98 1l4vA16 ALA 15 H 0.06 0.03 -1.11 -0.55 8.40 6.84 1l4vA16 ALA 15 HA 0.05 0.05 0.31 -0.75 4.34 3.99 1l4vA16 ALA 15 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 1l4vA16 CYS 16 H 0.07 0.17 -0.07 -0.55 8.50 8.12 1l4vA16 CYS 16 HA 0.16 0.11 0.26 -0.75 4.58 4.35 1l4vA16 CYS 16 HB2 0.03 0.04 -0.05 -0.04 2.97 2.95 1l4vA16 CYS 16 HB3 0.05 -0.07 -0.17 -0.04 2.97 2.73 1l4vA16 ALA 17 H 0.08 0.22 -0.57 -0.55 8.40 7.58 1l4vA16 ALA 17 HA 0.02 -0.05 0.24 -0.75 4.34 3.79 1l4vA16 ALA 17 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 1l4vA16 ALA 18 H 0.07 0.71 -0.21 -0.55 8.40 8.42 1l4vA16 ALA 18 HA 0.02 0.03 0.55 -0.75 4.34 4.19 1l4vA16 ALA 18 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 1l4vA16 HIS 19 H 0.16 0.50 0.08 -0.55 8.41 8.61 1l4vA16 HIS 19 HA 0.00 0.04 0.36 -0.75 4.63 4.28 1l4vA16 HIS 19 HB2 -0.00 -0.01 0.05 -0.04 3.26 3.26 1l4vA16 HIS 19 HB3 0.00 0.03 0.07 -0.04 3.20 3.26 1l4vA16 HIS 19 HD2 -0.01 0.08 0.01 -0.04 6.97 7.01 1l4vA16 HIS 19 HE1 -0.01 0.01 -0.10 -0.04 7.75 7.60 1l4vA16 CYS 20 H -0.08 0.41 -0.50 -0.55 8.50 7.78 1l4vA16 CYS 20 HA -0.61 0.07 0.33 -0.75 4.58 3.62 1l4vA16 CYS 20 HB2 -0.07 0.01 0.01 -0.04 2.97 2.88 1l4vA16 CYS 20 HB3 -0.11 -0.10 -0.17 -0.04 2.97 2.55 1l4vA16 LEU 21 H -0.07 0.49 -0.26 -0.55 8.37 7.98 1l4vA16 LEU 21 HA -0.05 -0.03 0.26 -0.75 4.35 3.77 1l4vA16 LEU 21 HB2 -0.02 0.29 0.26 -0.04 1.64 2.13 1l4vA16 LEU 21 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 1l4vA16 LEU 21 HG -0.02 -0.09 -0.22 -0.04 1.64 1.27 1l4vA16 LEU 21 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1l4vA16 LEU 21 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.86 1l4vA16 LEU 22 H -0.05 0.45 -0.12 -0.55 8.37 8.10 1l4vA16 LEU 22 HA -0.02 0.00 0.32 -0.75 4.35 3.90 1l4vA16 LEU 22 HB2 -0.02 0.09 0.07 -0.04 1.64 1.73 1l4vA16 LEU 22 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 1l4vA16 LEU 22 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 1l4vA16 LEU 22 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1l4vA16 LEU 22 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1l4vA16 ARG 23 H -0.13 0.23 -0.77 -0.55 8.46 7.23 1l4vA16 ARG 23 HA -0.05 -0.03 0.44 -0.75 4.34 3.95 1l4vA16 ARG 23 HB2 -0.28 0.17 0.24 -0.04 1.90 1.99 1l4vA16 ARG 23 HB3 -0.12 -0.05 -0.08 -0.04 1.80 1.51 1l4vA16 ARG 23 HG2 -0.04 -0.03 0.02 -0.04 1.67 1.58 1l4vA16 ARG 23 HG3 -0.09 -0.07 -0.02 -0.04 1.67 1.44 1l4vA16 ARG 23 HD2 -0.03 0.06 0.12 -0.04 3.22 3.33 1l4vA16 ARG 23 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.17 1l4vA16 GLY 24 H -0.07 0.39 -0.17 -0.55 8.43 8.04 1l4vA16 GLY 24 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1l4vA16 GLY 24 HA3 -0.03 0.09 0.90 -0.51 4.01 4.46 1l4vA16 ASN 25 H -0.06 0.23 0.23 -0.55 8.53 8.39 1l4vA16 ASN 25 HA -0.03 0.13 0.76 -0.75 4.76 4.87 1l4vA16 ASN 25 HB2 -0.08 0.21 -0.36 -0.04 2.88 2.61 1l4vA16 ASN 25 HB3 -0.04 -0.21 -0.15 -0.04 2.79 2.34 1l4vA16 ASN 25 HD21 -0.07 0.05 -0.30 -0.04 7.03 6.67 1l4vA16 ASN 25 HD22 -0.04 0.03 -0.17 -0.04 7.74 7.52 1l4vA16 ARG 26 H -0.02 0.70 0.42 -0.55 8.46 9.00 1l4vA16 ARG 26 HA -0.01 0.19 0.88 -0.75 4.34 4.65 1l4vA16 ARG 26 HB2 -0.00 -0.17 0.01 -0.04 1.90 1.69 1l4vA16 ARG 26 HB3 0.00 0.13 -0.08 -0.04 1.80 1.81 1l4vA16 ARG 26 HG2 0.01 -0.03 -0.05 -0.04 1.67 1.55 1l4vA16 ARG 26 HG3 0.00 0.02 0.19 -0.04 1.67 1.84 1l4vA16 ARG 26 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1l4vA16 ARG 26 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1l4vA16 GLY 27 H -0.01 0.10 0.14 -0.55 8.43 8.11 1l4vA16 GLY 27 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1l4vA16 GLY 27 HA3 0.02 0.18 0.75 -0.51 4.01 4.45 1l4vA16 GLY 28 H 0.05 0.20 0.21 -0.55 8.43 8.34 1l4vA16 GLY 28 HA2 0.02 0.05 0.60 -0.51 4.01 4.17 1l4vA16 GLY 28 HA3 -0.06 0.11 0.46 -0.51 4.01 4.01 1l4vA16 TYR 29 H -0.40 0.67 0.38 -0.55 8.29 8.39 1l4vA16 TYR 29 HA 0.03 0.06 0.42 -0.75 4.56 4.32 1l4vA16 TYR 29 HB2 -0.16 -0.05 0.05 -0.04 3.06 2.86 1l4vA16 TYR 29 HB3 -0.08 0.18 -0.10 -0.04 2.98 2.94 1l4vA16 TYR 29 HD2 -0.03 0.01 -0.49 -0.04 7.15 6.60 1l4vA16 TYR 29 HE2 -0.02 -0.03 -0.08 -0.04 6.85 6.69 1l4vA16 CYS 30 H 0.31 0.11 0.13 -0.55 8.50 8.50 1l4vA16 CYS 30 HA 0.05 0.17 0.74 -0.75 4.58 4.79 1l4vA16 CYS 30 HB2 0.14 -0.03 0.11 -0.04 2.97 3.15 1l4vA16 CYS 30 HB3 0.30 -0.04 0.22 -0.04 2.97 3.41 1l4vA16 ASN 31 H -0.00 0.58 0.32 -0.55 8.53 8.89 1l4vA16 ASN 31 HA 0.30 0.00 0.36 -0.75 4.76 4.67 1l4vA16 ASN 31 HB2 0.01 0.27 0.18 -0.04 2.88 3.30 1l4vA16 ASN 31 HB3 0.06 -0.18 -0.01 -0.04 2.79 2.62 1l4vA16 ASN 31 HD21 0.03 0.06 -0.04 -0.04 7.03 7.05 1l4vA16 ASN 31 HD22 0.09 0.03 -0.01 -0.04 7.74 7.81 1l4vA16 GLY 32 H 0.11 0.17 0.21 -0.55 8.43 8.37 1l4vA16 GLY 32 HA2 0.08 0.11 0.43 -0.51 4.01 4.12 1l4vA16 GLY 32 HA3 0.06 0.06 0.38 -0.51 4.01 4.00 1l4vA16 LYS 33 H 0.06 -0.02 -0.64 -0.55 8.42 7.26 1l4vA16 LYS 33 HA 0.03 0.13 0.43 -0.75 4.32 4.15 1l4vA16 LYS 33 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 1l4vA16 LYS 33 HB3 0.03 -0.01 -0.09 -0.04 1.79 1.68 1l4vA16 LYS 33 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1l4vA16 LYS 33 HG3 0.02 0.05 0.14 -0.04 1.46 1.62 1l4vA16 LYS 33 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1l4vA16 LYS 33 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1l4vA16 LYS 33 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1l4vA16 LYS 33 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1l4vA16 ALA 34 H 0.04 0.28 -1.00 -0.55 8.40 7.18 1l4vA16 ALA 34 HA 0.03 -0.04 0.20 -0.75 4.34 3.77 1l4vA16 ALA 34 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1l4vA16 VAL 35 H 0.03 0.31 -0.09 -0.55 8.24 7.94 1l4vA16 VAL 35 HA -0.01 0.11 0.82 -0.75 4.13 4.30 1l4vA16 VAL 35 HB 0.00 -0.13 -0.10 -0.04 2.12 1.85 1l4vA16 VAL 35 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1l4vA16 VAL 35 HG23 0.00 0.07 -0.33 -0.04 0.95 0.66 1l4vA16 CYS 36 H -0.02 0.17 0.05 -0.55 8.50 8.15 1l4vA16 CYS 36 HA -0.06 0.05 0.68 -0.75 4.58 4.50 1l4vA16 CYS 36 HB2 -0.01 0.14 -0.10 -0.04 2.97 2.95 1l4vA16 CYS 36 HB3 -0.02 0.02 -0.19 -0.04 2.97 2.74 1l4vA16 VAL 37 H -0.25 0.48 0.35 -0.55 8.24 8.27 1l4vA16 VAL 37 HA -0.12 0.19 0.83 -0.75 4.13 4.28 1l4vA16 VAL 37 HB -0.18 0.06 -0.11 -0.04 2.12 1.85 1l4vA16 VAL 37 HG13 -0.92 -0.04 0.13 -0.04 0.97 0.10 1l4vA16 VAL 37 HG23 -0.19 -0.01 -0.16 -0.04 0.95 0.55 1l4vA16 CYS 38 H -0.08 0.27 0.09 -0.55 8.50 8.23 1l4vA16 CYS 38 HA -0.08 0.15 1.08 -0.75 4.58 4.99 1l4vA16 CYS 38 HB2 -0.05 0.02 -0.18 -0.04 2.97 2.72 1l4vA16 CYS 38 HB3 -0.05 -0.08 -0.34 -0.04 2.97 2.47 1l4vA16 ARG 39 H -0.01 0.34 0.27 -0.55 8.46 8.50 1l4vA16 ARG 39 HA -0.01 0.15 0.76 -0.75 4.34 4.48 1l4vA16 ARG 39 HB2 0.01 0.05 0.00 -0.04 1.90 1.92 1l4vA16 ARG 39 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 1l4vA16 ARG 39 HG2 0.04 -0.03 0.07 -0.04 1.67 1.71 1l4vA16 ARG 39 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1l4vA16 ARG 39 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1l4vA16 ARG 39 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 1l4vA16 ASN 40 H -0.01 0.23 0.10 -0.55 8.53 8.30 1l4vA16 ASN 40 HA -0.01 0.07 0.76 -0.75 4.76 4.83 1l4vA16 ASN 40 HB2 -0.02 0.06 -0.04 -0.04 2.88 2.84 1l4vA16 ASN 40 HB3 -0.01 -0.01 0.10 -0.04 2.79 2.82 1l4vA16 ASN 40 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.96 1l4vA16 ASN 40 HD22 -0.01 0.01 0.05 -0.04 7.74 7.74