============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 9.054 -6.493 3.925 -99.200 -91.000 TYR 19 0.840 -2.007 0.447 1.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k3mA6 GLY 1 HA2 0.05 -0.05 0.06 -0.51 4.01 3.56 1k3mA6 GLY 1 HA3 0.04 -0.09 0.15 -0.51 4.01 3.60 1k3mA6 ALA 2 H 0.04 0.02 0.03 -0.55 8.40 7.94 1k3mA6 ALA 2 HA 0.06 -0.09 0.33 -0.75 4.34 3.88 1k3mA6 ALA 2 HB3 0.16 0.03 0.03 -0.04 1.41 1.59 1k3mA6 VAL 3 H -0.01 -0.09 0.06 -0.55 8.24 7.65 1k3mA6 VAL 3 HA -0.33 0.26 0.71 -0.75 4.13 4.01 1k3mA6 VAL 3 HB -0.14 -0.03 -0.07 -0.04 2.12 1.85 1k3mA6 VAL 3 HG13 -0.23 0.06 -0.17 -0.04 0.97 0.59 1k3mA6 VAL 3 HG23 -0.04 -0.05 -0.09 -0.04 0.95 0.74 1k3mA6 GLU 4 H -0.03 0.03 0.11 -0.55 8.60 8.16 1k3mA6 GLU 4 HA -0.04 0.07 0.59 -0.75 4.29 4.16 1k3mA6 GLU 4 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 1k3mA6 GLU 4 HB3 -0.02 0.04 0.14 -0.04 1.99 2.11 1k3mA6 GLU 4 HG2 -0.01 0.02 0.13 -0.04 2.34 2.44 1k3mA6 GLU 4 HG3 -0.01 -0.04 0.17 -0.04 2.34 2.42 1k3mA6 GLN 5 H -0.03 0.46 0.11 -0.55 8.47 8.46 1k3mA6 GLN 5 HA 0.00 0.16 0.55 -0.75 4.36 4.31 1k3mA6 GLN 5 HB2 0.03 -0.00 -0.34 -0.04 2.15 1.80 1k3mA6 GLN 5 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1k3mA6 GLN 5 HG2 0.01 0.19 0.14 -0.04 2.40 2.70 1k3mA6 GLN 5 HG3 0.03 -0.08 -0.24 -0.04 2.39 2.06 1k3mA6 GLN 5 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 1k3mA6 GLN 5 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1k3mA6 CYS 6 H -0.02 0.01 0.19 -0.55 8.50 8.14 1k3mA6 CYS 6 HA 0.01 0.15 0.77 -0.75 4.58 4.75 1k3mA6 CYS 6 HB2 -0.03 0.06 0.05 -0.04 2.97 3.01 1k3mA6 CYS 6 HB3 0.00 0.03 0.06 -0.04 2.97 3.01 1k3mA6 CYS 7 H -0.01 -0.11 0.06 -0.55 8.50 7.90 1k3mA6 CYS 7 HA -0.01 0.26 0.77 -0.75 4.58 4.85 1k3mA6 CYS 7 HB2 -0.01 0.06 0.07 -0.04 2.97 3.05 1k3mA6 CYS 7 HB3 -0.02 0.01 0.07 -0.04 2.97 2.99 1k3mA6 THR 8 H -0.00 -0.06 -0.23 -0.55 8.28 7.44 1k3mA6 THR 8 HA 0.00 0.19 0.62 -0.75 4.39 4.44 1k3mA6 THR 8 HB 0.00 0.04 0.13 -0.04 4.32 4.45 1k3mA6 THR 8 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 1k3mA6 SER 9 H 0.00 0.42 -1.00 -0.55 8.46 7.33 1k3mA6 SER 9 HA 0.01 0.04 0.17 -0.75 4.49 3.95 1k3mA6 SER 9 HB2 0.01 -0.06 -0.58 -0.04 3.95 3.28 1k3mA6 SER 9 HB3 0.01 -0.18 0.07 -0.04 3.93 3.78 1k3mA6 ILE 10 H 0.01 0.16 -0.00 -0.55 8.25 7.88 1k3mA6 ILE 10 HA 0.01 0.23 0.90 -0.75 4.18 4.57 1k3mA6 ILE 10 HB 0.02 0.01 0.21 -0.04 1.89 2.08 1k3mA6 ILE 10 HG12 0.01 -0.23 -0.52 -0.04 1.49 0.70 1k3mA6 ILE 10 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.09 1k3mA6 ILE 10 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1k3mA6 ILE 10 HD13 0.01 0.07 -0.07 -0.04 0.88 0.85 1k3mA6 CYS 11 H 0.03 0.12 0.03 -0.55 8.50 8.13 1k3mA6 CYS 11 HA 0.04 0.10 0.37 -0.75 4.58 4.33 1k3mA6 CYS 11 HB2 0.08 -0.15 0.15 -0.04 2.97 3.00 1k3mA6 CYS 11 HB3 0.06 0.12 0.05 -0.04 2.97 3.16 1k3mA6 SER 12 H 0.08 0.16 0.08 -0.55 8.46 8.23 1k3mA6 SER 12 HA 0.08 0.26 0.89 -0.75 4.49 4.97 1k3mA6 SER 12 HB2 0.19 -0.19 0.08 -0.04 3.95 3.99 1k3mA6 SER 12 HB3 0.11 0.15 0.08 -0.04 3.93 4.23 1k3mA6 LEU 13 H 0.05 0.28 0.08 -0.55 8.37 8.24 1k3mA6 LEU 13 HA 0.02 0.08 0.31 -0.75 4.35 4.00 1k3mA6 LEU 13 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 1k3mA6 LEU 13 HB3 -0.13 0.03 -0.02 -0.04 1.64 1.48 1k3mA6 LEU 13 HG -0.03 -0.02 0.10 -0.04 1.64 1.65 1k3mA6 LEU 13 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 1k3mA6 LEU 13 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.72 1k3mA6 TYR 14 H 0.18 -0.02 -0.76 -0.55 8.29 7.14 1k3mA6 TYR 14 HA 0.01 0.08 0.39 -0.75 4.56 4.30 1k3mA6 TYR 14 HB2 0.01 -0.07 0.12 -0.04 3.06 3.08 1k3mA6 TYR 14 HB3 0.00 0.08 0.01 -0.04 2.98 3.04 1k3mA6 TYR 14 HD2 0.01 -0.01 0.01 -0.04 7.15 7.11 1k3mA6 TYR 14 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1k3mA6 GLN 15 H 0.18 0.13 0.09 -0.55 8.47 8.32 1k3mA6 GLN 15 HA 0.05 0.07 0.36 -0.75 4.36 4.07 1k3mA6 GLN 15 HB2 0.12 -0.03 -0.00 -0.04 2.15 2.19 1k3mA6 GLN 15 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 1k3mA6 GLN 15 HG2 0.07 -0.02 0.12 -0.04 2.40 2.52 1k3mA6 GLN 15 HG3 0.09 -0.08 0.17 -0.04 2.39 2.53 1k3mA6 GLN 15 HE21 0.02 -0.02 0.03 -0.04 6.97 6.95 1k3mA6 GLN 15 HE22 0.01 0.03 0.01 -0.04 7.69 7.71 1k3mA6 LEU 16 H 0.11 0.22 -0.95 -0.55 8.37 7.21 1k3mA6 LEU 16 HA 0.29 0.06 0.40 -0.75 4.35 4.34 1k3mA6 LEU 16 HB2 0.06 -0.15 0.02 -0.04 1.64 1.53 1k3mA6 LEU 16 HB3 0.04 0.05 0.02 -0.04 1.64 1.71 1k3mA6 LEU 16 HG 0.06 -0.07 -0.09 -0.04 1.64 1.50 1k3mA6 LEU 16 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1k3mA6 LEU 16 HD23 0.04 0.02 0.03 -0.04 0.89 0.93 1k3mA6 GLU 17 H 0.04 0.64 0.14 -0.55 8.60 8.88 1k3mA6 GLU 17 HA 0.03 -0.00 0.45 -0.75 4.29 4.01 1k3mA6 GLU 17 HB2 -0.00 0.11 0.21 -0.04 2.09 2.37 1k3mA6 GLU 17 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1k3mA6 GLU 17 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1k3mA6 GLU 17 HG3 -0.05 0.04 0.07 -0.04 2.34 2.35 1k3mA6 ASN 18 H 0.04 0.31 -0.50 -0.55 8.53 7.84 1k3mA6 ASN 18 HA -0.02 0.09 0.48 -0.75 4.76 4.56 1k3mA6 ASN 18 HB2 -0.09 0.14 0.11 -0.04 2.88 3.01 1k3mA6 ASN 18 HB3 -0.10 -0.02 0.15 -0.04 2.79 2.77 1k3mA6 ASN 18 HD21 0.09 -0.11 -0.15 -0.04 7.03 6.82 1k3mA6 ASN 18 HD22 0.06 0.37 -0.10 -0.04 7.74 8.03 1k3mA6 TYR 19 H 0.12 0.36 -0.79 -0.55 8.29 7.43 1k3mA6 TYR 19 HA 0.01 0.13 0.71 -0.75 4.56 4.66 1k3mA6 TYR 19 HB2 0.01 0.21 0.22 -0.04 3.06 3.46 1k3mA6 TYR 19 HB3 0.00 -0.11 0.17 -0.04 2.98 3.01 1k3mA6 TYR 19 HD2 0.01 -0.03 0.05 -0.04 7.15 7.14 1k3mA6 TYR 19 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 1k3mA6 CYS 20 H 0.05 0.25 -0.52 -0.55 8.50 7.74 1k3mA6 CYS 20 HA 0.06 0.15 0.83 -0.75 4.58 4.86 1k3mA6 CYS 20 HB2 0.04 0.14 0.05 -0.04 2.97 3.16 1k3mA6 CYS 20 HB3 0.02 -0.20 0.14 -0.04 2.97 2.90 1k3mA6 ASN 21 H 0.02 0.05 0.05 -0.55 8.53 8.11 1k3mA6 ASN 21 HA 0.01 0.24 0.55 -0.75 4.76 4.80 1k3mA6 ASN 21 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1k3mA6 ASN 21 HB3 0.01 -0.00 0.08 -0.04 2.79 2.83 1k3mA6 ASN 21 HD21 0.02 -0.04 -0.11 -0.04 7.03 6.86 1k3mA6 ASN 21 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66