============================================================================= 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 -3.534 6.334 3.896 -99.200 -91.000 HIS 19 0.900 -0.732 -5.264 -2.428 -99.200 -91.000 TYR 29 0.840 2.574 2.281 6.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l4vA1 ALA 1 HA -0.09 -0.04 0.17 -0.75 4.34 3.63 1l4vA1 ALA 1 HB3 -0.14 0.01 0.00 -0.04 1.41 1.24 1l4vA1 THR 2 H -0.07 0.16 0.08 -0.55 8.28 7.91 1l4vA1 THR 2 HA -0.05 -0.38 0.57 -0.75 4.39 3.77 1l4vA1 THR 2 HB -0.04 0.13 0.14 -0.04 4.32 4.52 1l4vA1 THR 2 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.93 1l4vA1 CYS 3 H -0.04 0.09 -0.11 -0.55 8.50 7.89 1l4vA1 CYS 3 HA -0.03 0.03 0.53 -0.75 4.58 4.37 1l4vA1 CYS 3 HB2 -0.04 0.06 0.05 -0.04 2.97 3.00 1l4vA1 CYS 3 HB3 -0.04 0.04 0.16 -0.04 2.97 3.09 1l4vA1 ASP 4 H -0.02 -0.01 0.19 -0.55 8.40 8.01 1l4vA1 ASP 4 HA -0.01 0.01 0.31 -0.75 4.63 4.18 1l4vA1 ASP 4 HB2 -0.02 -0.07 -0.18 -0.04 2.71 2.39 1l4vA1 ASP 4 HB3 -0.02 0.23 0.25 -0.04 2.70 3.12 1l4vA1 LEU 5 H -0.01 -0.14 -0.01 -0.55 8.37 7.66 1l4vA1 LEU 5 HA -0.01 0.24 0.71 -0.75 4.35 4.53 1l4vA1 LEU 5 HB2 -0.02 0.19 -0.38 -0.04 1.64 1.39 1l4vA1 LEU 5 HB3 -0.02 -0.11 0.01 -0.04 1.64 1.47 1l4vA1 LEU 5 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 1l4vA1 LEU 5 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.88 1l4vA1 LEU 5 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1l4vA1 LEU 6 H -0.01 0.03 0.13 -0.55 8.37 7.97 1l4vA1 LEU 6 HA -0.01 0.14 0.46 -0.75 4.35 4.19 1l4vA1 LEU 6 HB2 -0.00 -0.07 0.18 -0.04 1.64 1.70 1l4vA1 LEU 6 HB3 0.00 0.05 -0.04 -0.04 1.64 1.62 1l4vA1 LEU 6 HG -0.00 0.05 0.08 -0.04 1.64 1.72 1l4vA1 LEU 6 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1l4vA1 LEU 6 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1l4vA1 SER 7 H -0.00 -0.01 -0.14 -0.55 8.46 7.76 1l4vA1 SER 7 HA -0.00 0.13 0.42 -0.75 4.49 4.28 1l4vA1 SER 7 HB2 0.00 0.19 -0.31 -0.04 3.95 3.78 1l4vA1 SER 7 HB3 0.00 0.01 -0.12 -0.04 3.93 3.78 1l4vA1 GLY 8 H -0.00 0.22 0.06 -0.55 8.43 8.17 1l4vA1 GLY 8 HA2 -0.00 0.11 0.49 -0.51 4.01 4.09 1l4vA1 GLY 8 HA3 -0.00 0.11 0.29 -0.51 4.01 3.90 1l4vA1 THR 9 H 0.00 0.08 -0.04 -0.55 8.28 7.77 1l4vA1 THR 9 HA 0.00 0.12 0.39 -0.75 4.39 4.14 1l4vA1 THR 9 HB 0.01 0.04 0.14 -0.04 4.32 4.47 1l4vA1 THR 9 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1l4vA1 GLY 10 H 0.01 0.10 -1.61 -0.55 8.43 6.38 1l4vA1 GLY 10 HA2 0.02 0.13 0.64 -0.51 4.01 4.28 1l4vA1 GLY 10 HA3 0.01 -0.03 0.20 -0.51 4.01 3.69 1l4vA1 ILE 11 H 0.01 0.15 0.02 -0.55 8.25 7.88 1l4vA1 ILE 11 HA -0.00 -0.01 0.44 -0.75 4.18 3.85 1l4vA1 ILE 11 HB 0.00 0.08 0.14 -0.04 1.89 2.07 1l4vA1 ILE 11 HG12 -0.04 -0.07 -0.43 -0.04 1.49 0.91 1l4vA1 ILE 11 HG13 -0.04 -0.07 0.06 -0.04 1.21 1.13 1l4vA1 ILE 11 HG23 0.04 -0.01 -0.00 -0.04 0.93 0.92 1l4vA1 ILE 11 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1l4vA1 ASN 12 H -0.01 0.04 0.24 -0.55 8.53 8.26 1l4vA1 ASN 12 HA 0.04 0.13 0.80 -0.75 4.76 4.97 1l4vA1 ASN 12 HB2 -0.01 -0.06 0.27 -0.04 2.88 3.04 1l4vA1 ASN 12 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 1l4vA1 ASN 12 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1l4vA1 ASN 12 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 1l4vA1 HIS 13 H 0.12 0.19 0.18 -0.55 8.41 8.35 1l4vA1 HIS 13 HA 0.05 0.19 0.91 -0.75 4.63 5.03 1l4vA1 HIS 13 HB2 0.03 0.08 0.03 -0.04 3.26 3.36 1l4vA1 HIS 13 HB3 0.03 -0.03 0.14 -0.04 3.20 3.29 1l4vA1 HIS 13 HD2 0.03 0.03 -0.02 -0.04 6.97 6.95 1l4vA1 HIS 13 HE1 0.06 0.02 0.00 -0.04 7.75 7.79 1l4vA1 SER 14 H 0.14 0.16 0.19 -0.55 8.46 8.39 1l4vA1 SER 14 HA 0.08 0.16 0.49 -0.75 4.49 4.46 1l4vA1 SER 14 HB2 0.03 0.07 -0.03 -0.04 3.95 3.99 1l4vA1 SER 14 HB3 0.02 0.08 0.11 -0.04 3.93 4.11 1l4vA1 ALA 15 H 0.07 0.05 -0.10 -0.55 8.40 7.87 1l4vA1 ALA 15 HA 0.06 0.08 0.31 -0.75 4.34 4.04 1l4vA1 ALA 15 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 1l4vA1 CYS 16 H 0.10 0.10 -0.84 -0.55 8.50 7.30 1l4vA1 CYS 16 HA 0.21 0.08 0.27 -0.75 4.58 4.38 1l4vA1 CYS 16 HB2 0.12 0.26 0.03 -0.04 2.97 3.34 1l4vA1 CYS 16 HB3 0.12 0.08 -0.45 -0.04 2.97 2.67 1l4vA1 ALA 17 H 0.10 0.29 0.04 -0.55 8.40 8.29 1l4vA1 ALA 17 HA 0.01 -0.07 0.30 -0.75 4.34 3.82 1l4vA1 ALA 17 HB3 0.05 0.04 0.17 -0.04 1.41 1.62 1l4vA1 ALA 18 H 0.06 0.35 -0.97 -0.55 8.40 7.29 1l4vA1 ALA 18 HA 0.01 0.07 0.49 -0.75 4.34 4.15 1l4vA1 ALA 18 HB3 0.05 0.01 0.00 -0.04 1.41 1.44 1l4vA1 HIS 19 H 0.14 0.60 0.13 -0.55 8.41 8.74 1l4vA1 HIS 19 HA 0.01 0.02 0.37 -0.75 4.63 4.28 1l4vA1 HIS 19 HB2 0.01 -0.02 0.08 -0.04 3.26 3.29 1l4vA1 HIS 19 HB3 0.01 0.09 0.18 -0.04 3.20 3.43 1l4vA1 HIS 19 HD2 0.01 0.01 0.05 -0.04 6.97 6.99 1l4vA1 HIS 19 HE1 0.00 0.01 -0.13 -0.04 7.75 7.59 1l4vA1 CYS 20 H -0.32 0.48 -0.53 -0.55 8.50 7.57 1l4vA1 CYS 20 HA -0.63 0.07 0.29 -0.75 4.58 3.56 1l4vA1 CYS 20 HB2 -0.24 0.20 -0.16 -0.04 2.97 2.73 1l4vA1 CYS 20 HB3 -0.12 -0.01 -0.08 -0.04 2.97 2.72 1l4vA1 LEU 21 H -0.10 0.56 -0.19 -0.55 8.37 8.09 1l4vA1 LEU 21 HA -0.04 0.03 0.20 -0.75 4.35 3.78 1l4vA1 LEU 21 HB2 -0.03 0.20 0.28 -0.04 1.64 2.05 1l4vA1 LEU 21 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.56 1l4vA1 LEU 21 HG -0.02 -0.08 -0.09 -0.04 1.64 1.41 1l4vA1 LEU 21 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1l4vA1 LEU 21 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 1l4vA1 LEU 22 H -0.04 0.49 -0.25 -0.55 8.37 8.02 1l4vA1 LEU 22 HA -0.01 0.01 0.34 -0.75 4.35 3.95 1l4vA1 LEU 22 HB2 0.01 0.10 0.09 -0.04 1.64 1.79 1l4vA1 LEU 22 HB3 0.02 0.01 -0.07 -0.04 1.64 1.55 1l4vA1 LEU 22 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 1l4vA1 LEU 22 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 1l4vA1 LEU 22 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 1l4vA1 ARG 23 H -0.08 0.38 -0.41 -0.55 8.46 7.80 1l4vA1 ARG 23 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 1l4vA1 ARG 23 HB2 -0.15 0.16 0.29 -0.04 1.90 2.17 1l4vA1 ARG 23 HB3 -0.03 -0.09 -0.08 -0.04 1.80 1.56 1l4vA1 ARG 23 HG2 0.11 -0.02 0.03 -0.04 1.67 1.75 1l4vA1 ARG 23 HG3 0.19 -0.08 -0.04 -0.04 1.67 1.70 1l4vA1 ARG 23 HD2 0.04 -0.02 0.02 -0.04 3.22 3.21 1l4vA1 ARG 23 HD3 0.04 0.01 0.08 -0.04 3.22 3.32 1l4vA1 GLY 24 H -0.03 0.36 -0.61 -0.55 8.43 7.60 1l4vA1 GLY 24 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 1l4vA1 GLY 24 HA3 -0.01 0.07 0.80 -0.51 4.01 4.36 1l4vA1 ASN 25 H -0.04 0.29 0.09 -0.55 8.53 8.32 1l4vA1 ASN 25 HA -0.02 0.15 0.70 -0.75 4.76 4.84 1l4vA1 ASN 25 HB2 -0.08 0.26 -0.20 -0.04 2.88 2.82 1l4vA1 ASN 25 HB3 -0.05 -0.17 -0.16 -0.04 2.79 2.38 1l4vA1 ASN 25 HD21 -0.03 0.14 -0.29 -0.04 7.03 6.81 1l4vA1 ASN 25 HD22 -0.01 -0.06 -0.17 -0.04 7.74 7.47 1l4vA1 ARG 26 H -0.01 0.38 0.33 -0.55 8.46 8.61 1l4vA1 ARG 26 HA -0.01 0.21 0.91 -0.75 4.34 4.70 1l4vA1 ARG 26 HB2 -0.00 -0.05 0.07 -0.04 1.90 1.88 1l4vA1 ARG 26 HB3 0.00 0.09 0.03 -0.04 1.80 1.89 1l4vA1 ARG 26 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.58 1l4vA1 ARG 26 HG3 -0.00 0.00 0.19 -0.04 1.67 1.82 1l4vA1 ARG 26 HD2 -0.00 0.08 0.07 -0.04 3.22 3.32 1l4vA1 ARG 26 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 1l4vA1 GLY 27 H -0.01 0.01 0.25 -0.55 8.43 8.14 1l4vA1 GLY 27 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1l4vA1 GLY 27 HA3 0.02 0.14 0.58 -0.51 4.01 4.25 1l4vA1 GLY 28 H 0.08 0.24 0.22 -0.55 8.43 8.43 1l4vA1 GLY 28 HA2 0.18 0.05 0.37 -0.51 4.01 4.10 1l4vA1 GLY 28 HA3 0.08 0.13 0.35 -0.51 4.01 4.06 1l4vA1 TYR 29 H 0.05 0.45 0.20 -0.55 8.29 8.44 1l4vA1 TYR 29 HA 0.05 0.08 0.60 -0.75 4.56 4.54 1l4vA1 TYR 29 HB2 0.06 -0.02 0.07 -0.04 3.06 3.14 1l4vA1 TYR 29 HB3 0.07 0.10 -0.28 -0.04 2.98 2.84 1l4vA1 TYR 29 HD2 0.01 -0.01 -0.29 -0.04 7.15 6.82 1l4vA1 TYR 29 HE2 0.01 0.03 -0.12 -0.04 6.85 6.73 1l4vA1 CYS 30 H 0.01 0.18 0.15 -0.55 8.50 8.28 1l4vA1 CYS 30 HA -0.16 0.15 0.41 -0.75 4.58 4.22 1l4vA1 CYS 30 HB2 -0.09 0.08 0.18 -0.04 2.97 3.09 1l4vA1 CYS 30 HB3 -0.12 0.01 0.23 -0.04 2.97 3.05 1l4vA1 ASN 31 H -0.48 0.49 0.45 -0.55 8.53 8.44 1l4vA1 ASN 31 HA -0.05 0.19 0.62 -0.75 4.76 4.76 1l4vA1 ASN 31 HB2 -0.08 -0.01 0.12 -0.04 2.88 2.88 1l4vA1 ASN 31 HB3 -1.23 0.06 0.09 -0.04 2.79 1.67 1l4vA1 ASN 31 HD21 -0.06 0.02 -0.02 -0.04 7.03 6.94 1l4vA1 ASN 31 HD22 -0.01 0.01 0.05 -0.04 7.74 7.75 1l4vA1 GLY 32 H -0.02 0.16 0.10 -0.55 8.43 8.13 1l4vA1 GLY 32 HA2 -0.01 0.06 0.43 -0.51 4.01 3.97 1l4vA1 GLY 32 HA3 -0.04 0.03 0.45 -0.51 4.01 3.94 1l4vA1 LYS 33 H -0.05 0.41 0.49 -0.55 8.42 8.71 1l4vA1 LYS 33 HA -0.02 0.08 0.40 -0.75 4.32 4.03 1l4vA1 LYS 33 HB2 -0.01 0.18 -0.07 -0.04 1.87 1.93 1l4vA1 LYS 33 HB3 -0.02 -0.08 -0.11 -0.04 1.79 1.54 1l4vA1 LYS 33 HG2 -0.02 0.00 -0.29 -0.04 1.46 1.12 1l4vA1 LYS 33 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1l4vA1 LYS 33 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1l4vA1 LYS 33 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1l4vA1 LYS 33 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1l4vA1 LYS 33 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 1l4vA1 ALA 34 H -0.04 0.03 0.18 -0.55 8.40 8.02 1l4vA1 ALA 34 HA -0.05 0.07 0.48 -0.75 4.34 4.09 1l4vA1 ALA 34 HB3 -0.03 0.07 0.00 -0.04 1.41 1.41 1l4vA1 VAL 35 H -0.08 0.40 0.17 -0.55 8.24 8.18 1l4vA1 VAL 35 HA -0.06 0.22 1.01 -0.75 4.13 4.56 1l4vA1 VAL 35 HB -0.09 -0.05 0.10 -0.04 2.12 2.04 1l4vA1 VAL 35 HG13 -0.05 0.04 -0.08 -0.04 0.97 0.84 1l4vA1 VAL 35 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.73 1l4vA1 CYS 36 H -0.06 0.25 -0.03 -0.55 8.50 8.11 1l4vA1 CYS 36 HA -0.10 0.10 0.44 -0.75 4.58 4.27 1l4vA1 CYS 36 HB2 -0.03 -0.12 -0.16 -0.04 2.97 2.61 1l4vA1 CYS 36 HB3 -0.03 0.07 -0.09 -0.04 2.97 2.88 1l4vA1 VAL 37 H -0.22 0.38 0.31 -0.55 8.24 8.16 1l4vA1 VAL 37 HA -0.03 0.17 0.57 -0.75 4.13 4.08 1l4vA1 VAL 37 HB -0.12 -0.02 0.07 -0.04 2.12 2.01 1l4vA1 VAL 37 HG13 -0.31 0.03 0.04 -0.04 0.97 0.69 1l4vA1 VAL 37 HG23 -0.01 0.06 0.12 -0.04 0.95 1.08 1l4vA1 CYS 38 H 0.01 0.16 0.20 -0.55 8.50 8.33 1l4vA1 CYS 38 HA 0.05 0.17 1.06 -0.75 4.58 5.10 1l4vA1 CYS 38 HB2 0.03 0.01 0.01 -0.04 2.97 2.98 1l4vA1 CYS 38 HB3 0.01 -0.04 0.03 -0.04 2.97 2.93 1l4vA1 ARG 39 H 0.02 0.37 0.26 -0.55 8.46 8.56 1l4vA1 ARG 39 HA 0.03 0.05 0.51 -0.75 4.34 4.17 1l4vA1 ARG 39 HB2 0.04 -0.02 -0.06 -0.04 1.90 1.81 1l4vA1 ARG 39 HB3 0.07 0.17 -0.06 -0.04 1.80 1.94 1l4vA1 ARG 39 HG2 0.09 0.00 -0.54 -0.04 1.67 1.18 1l4vA1 ARG 39 HG3 0.04 -0.07 -0.13 -0.04 1.67 1.47 1l4vA1 ARG 39 HD2 0.07 0.03 -0.17 -0.04 3.22 3.12 1l4vA1 ARG 39 HD3 0.13 -0.04 -0.28 -0.04 3.22 2.99 1l4vA1 ASN 40 H 0.01 0.22 0.05 -0.55 8.53 8.27 1l4vA1 ASN 40 HA 0.00 0.05 0.65 -0.75 4.76 4.70 1l4vA1 ASN 40 HB2 0.00 0.11 0.07 -0.04 2.88 3.01 1l4vA1 ASN 40 HB3 0.00 0.06 0.05 -0.04 2.79 2.86 1l4vA1 ASN 40 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1l4vA1 ASN 40 HD22 0.00 0.02 0.04 -0.04 7.74 7.76