============================================================================= 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 4.902 9.907 -5.304 -99.200 -91.000 TYR 19 0.840 -3.157 -2.278 -5.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA19 GLY 1 HA2 -0.09 0.05 0.17 -0.51 4.01 3.64 1jcoA19 GLY 1 HA3 -0.06 -0.03 0.18 -0.51 4.01 3.58 1jcoA19 ILE 2 H -0.20 0.20 0.10 -0.55 8.25 7.80 1jcoA19 ILE 2 HA -0.07 0.10 0.41 -0.75 4.18 3.87 1jcoA19 ILE 2 HB -0.08 0.01 -0.03 -0.04 1.89 1.75 1jcoA19 ILE 2 HG12 -0.44 0.01 0.11 -0.04 1.49 1.14 1jcoA19 ILE 2 HG13 -0.13 -0.06 -0.02 -0.04 1.21 0.97 1jcoA19 ILE 2 HG23 -0.17 0.03 0.00 -0.04 0.93 0.75 1jcoA19 ILE 2 HD13 -0.21 0.03 -0.05 -0.04 0.88 0.60 1jcoA19 VAL 3 H -0.06 0.09 -0.25 -0.55 8.24 7.47 1jcoA19 VAL 3 HA -0.01 0.06 0.31 -0.75 4.13 3.74 1jcoA19 VAL 3 HB -0.01 0.04 -0.03 -0.04 2.12 2.08 1jcoA19 VAL 3 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 1jcoA19 VAL 3 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1jcoA19 GLU 4 H -0.03 0.19 -0.35 -0.55 8.60 7.86 1jcoA19 GLU 4 HA -0.01 0.04 0.39 -0.75 4.29 3.96 1jcoA19 GLU 4 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1jcoA19 GLU 4 HB3 -0.02 0.14 0.08 -0.04 1.99 2.15 1jcoA19 GLU 4 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1jcoA19 GLU 4 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.19 1jcoA19 GLN 5 H -0.03 0.27 -0.18 -0.55 8.47 7.99 1jcoA19 GLN 5 HA -0.01 0.11 0.52 -0.75 4.36 4.23 1jcoA19 GLN 5 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.13 1jcoA19 GLN 5 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.01 1jcoA19 GLN 5 HG2 -0.01 0.02 -0.15 -0.04 2.40 2.22 1jcoA19 GLN 5 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1jcoA19 GLN 5 HE21 -0.01 0.00 -0.14 -0.04 6.97 6.78 1jcoA19 GLN 5 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.55 1jcoA19 CYS 6 H -0.02 0.83 -0.07 -0.55 8.50 8.69 1jcoA19 CYS 6 HA -0.01 -0.04 0.34 -0.75 4.58 4.12 1jcoA19 CYS 6 HB2 -0.01 0.08 0.02 -0.04 2.97 3.01 1jcoA19 CYS 6 HB3 -0.01 -0.11 -0.05 -0.04 2.97 2.76 1jcoA19 CYS 7 H -0.01 0.31 -0.66 -0.55 8.50 7.59 1jcoA19 CYS 7 HA -0.00 -0.10 0.28 -0.75 4.58 4.00 1jcoA19 CYS 7 HB2 -0.01 0.28 0.14 -0.04 2.97 3.35 1jcoA19 CYS 7 HB3 -0.00 -0.07 0.14 -0.04 2.97 2.99 1jcoA19 THR 8 H -0.00 0.24 0.15 -0.55 8.28 8.11 1jcoA19 THR 8 HA -0.00 -0.03 0.41 -0.75 4.39 4.01 1jcoA19 THR 8 HB -0.00 0.04 -0.20 -0.04 4.32 4.12 1jcoA19 THR 8 HG23 0.00 -0.04 -0.06 -0.04 1.22 1.07 1jcoA19 SER 9 H -0.00 0.13 0.06 -0.55 8.46 8.10 1jcoA19 SER 9 HA -0.00 0.00 0.40 -0.75 4.49 4.13 1jcoA19 SER 9 HB2 0.00 0.10 -0.31 -0.04 3.95 3.70 1jcoA19 SER 9 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 1jcoA19 ILE 10 H 0.00 0.22 0.39 -0.55 8.25 8.31 1jcoA19 ILE 10 HA -0.01 0.12 0.91 -0.75 4.18 4.45 1jcoA19 ILE 10 HB -0.00 0.03 -0.02 -0.04 1.89 1.86 1jcoA19 ILE 10 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40 1jcoA19 ILE 10 HG13 0.02 -0.05 -0.20 -0.04 1.21 0.93 1jcoA19 ILE 10 HG23 0.01 -0.02 0.13 -0.04 0.93 1.01 1jcoA19 ILE 10 HD13 -0.03 -0.04 -0.25 -0.04 0.88 0.52 1jcoA19 CYS 11 H -0.00 0.18 0.07 -0.55 8.50 8.19 1jcoA19 CYS 11 HA 0.01 0.18 0.95 -0.75 4.58 4.96 1jcoA19 CYS 11 HB2 -0.00 0.30 0.14 -0.04 2.97 3.37 1jcoA19 CYS 11 HB3 -0.00 -0.05 0.14 -0.04 2.97 3.01 1jcoA19 SER 12 H 0.04 0.26 0.12 -0.55 8.46 8.34 1jcoA19 SER 12 HA 0.12 0.04 0.36 -0.75 4.49 4.26 1jcoA19 SER 12 HB2 0.05 0.08 0.05 -0.04 3.95 4.09 1jcoA19 SER 12 HB3 0.10 -0.19 0.19 -0.04 3.93 4.00 1jcoA19 LEU 13 H -0.05 0.15 -0.10 -0.55 8.37 7.83 1jcoA19 LEU 13 HA -0.06 0.12 0.50 -0.75 4.35 4.16 1jcoA19 LEU 13 HB2 -0.17 0.02 0.12 -0.04 1.64 1.57 1jcoA19 LEU 13 HB3 -0.43 0.02 0.00 -0.04 1.64 1.19 1jcoA19 LEU 13 HG -0.08 -0.01 0.14 -0.04 1.64 1.64 1jcoA19 LEU 13 HD13 -0.07 0.02 0.04 -0.04 0.93 0.87 1jcoA19 LEU 13 HD23 -0.15 0.01 -0.02 -0.04 0.89 0.68 1jcoA19 TYR 14 H -0.11 0.02 -0.43 -0.55 8.29 7.22 1jcoA19 TYR 14 HA 0.02 0.11 0.38 -0.75 4.56 4.31 1jcoA19 TYR 14 HB2 0.01 -0.03 0.01 -0.04 3.06 3.01 1jcoA19 TYR 14 HB3 0.01 0.08 0.01 -0.04 2.98 3.04 1jcoA19 TYR 14 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 1jcoA19 TYR 14 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 1jcoA19 GLN 15 H 0.12 0.15 -0.28 -0.55 8.47 7.92 1jcoA19 GLN 15 HA 0.09 0.08 0.41 -0.75 4.36 4.18 1jcoA19 GLN 15 HB2 0.05 0.15 0.18 -0.04 2.15 2.49 1jcoA19 GLN 15 HB3 0.03 -0.00 -0.04 -0.04 2.02 1.97 1jcoA19 GLN 15 HG2 0.07 -0.02 -0.01 -0.04 2.40 2.40 1jcoA19 GLN 15 HG3 0.05 -0.05 0.05 -0.04 2.39 2.39 1jcoA19 GLN 15 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 1jcoA19 GLN 15 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1jcoA19 LEU 16 H 0.04 0.54 -0.05 -0.55 8.37 8.36 1jcoA19 LEU 16 HA 0.16 0.02 0.45 -0.75 4.35 4.23 1jcoA19 LEU 16 HB2 0.02 0.04 0.20 -0.04 1.64 1.85 1jcoA19 LEU 16 HB3 0.04 0.01 0.01 -0.04 1.64 1.66 1jcoA19 LEU 16 HG 0.12 -0.03 0.03 -0.04 1.64 1.72 1jcoA19 LEU 16 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1jcoA19 LEU 16 HD23 0.03 0.00 -0.02 -0.04 0.89 0.85 1jcoA19 GLU 17 H 0.02 1.06 0.03 -0.55 8.60 9.16 1jcoA19 GLU 17 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 1jcoA19 GLU 17 HB2 -0.03 0.15 0.15 -0.04 2.09 2.32 1jcoA19 GLU 17 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 1jcoA19 GLU 17 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 1jcoA19 GLU 17 HG3 -0.06 -0.05 -0.00 -0.04 2.34 2.18 1jcoA19 ASN 18 H 0.09 0.49 -0.43 -0.55 8.53 8.13 1jcoA19 ASN 18 HA 0.06 0.01 0.51 -0.75 4.76 4.58 1jcoA19 ASN 18 HB2 0.09 -0.00 0.18 -0.04 2.88 3.11 1jcoA19 ASN 18 HB3 0.07 -0.08 0.06 -0.04 2.79 2.80 1jcoA19 ASN 18 HD21 0.11 -0.12 -0.31 -0.04 7.03 6.67 1jcoA19 ASN 18 HD22 0.12 -0.14 -0.07 -0.04 7.74 7.61 1jcoA19 TYR 19 H 0.17 0.18 -0.47 -0.55 8.29 7.62 1jcoA19 TYR 19 HA 0.01 -0.07 0.43 -0.75 4.56 4.17 1jcoA19 TYR 19 HB2 0.01 -0.10 0.14 -0.04 3.06 3.06 1jcoA19 TYR 19 HB3 0.00 0.17 0.35 -0.04 2.98 3.46 1jcoA19 TYR 19 HD2 0.00 -0.04 0.06 -0.04 7.15 7.14 1jcoA19 TYR 19 HE2 0.00 -0.10 0.01 -0.04 6.85 6.72 1jcoA19 CYS 20 H -0.11 0.24 -0.01 -0.55 8.50 8.07 1jcoA19 CYS 20 HA -0.29 -0.07 0.29 -0.75 4.58 3.76 1jcoA19 CYS 20 HB2 -0.08 0.26 -0.21 -0.04 2.97 2.90 1jcoA19 CYS 20 HB3 -0.11 -0.21 0.14 -0.04 2.97 2.75 1jcoA19 ASN 21 H -0.17 0.04 0.08 -0.55 8.53 7.93 1jcoA19 ASN 21 HA -0.21 0.07 0.27 -0.75 4.76 4.13 1jcoA19 ASN 21 HB2 -0.05 0.01 0.09 -0.04 2.88 2.89 1jcoA19 ASN 21 HB3 -0.09 -0.02 0.08 -0.04 2.79 2.72 1jcoA19 ASN 21 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 1jcoA19 ASN 21 HD22 -0.03 0.00 0.03 -0.04 7.74 7.71