============================================================================= 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 -6.211 6.491 -9.151 -99.200 -91.000 TYR 19 0.840 0.203 5.869 4.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA10 GLY 1 HA2 -0.10 0.02 0.22 -0.51 4.01 3.65 1jcoA10 GLY 1 HA3 -0.06 -0.05 0.17 -0.51 4.01 3.56 1jcoA10 ILE 2 H -0.21 0.20 0.12 -0.55 8.25 7.81 1jcoA10 ILE 2 HA -0.08 0.13 0.49 -0.75 4.18 3.97 1jcoA10 ILE 2 HB -0.10 0.02 0.00 -0.04 1.89 1.78 1jcoA10 ILE 2 HG12 -0.49 0.07 0.12 -0.04 1.49 1.14 1jcoA10 ILE 2 HG13 -0.23 -0.23 0.14 -0.04 1.21 0.86 1jcoA10 ILE 2 HG23 -0.14 0.03 0.01 -0.04 0.93 0.79 1jcoA10 ILE 2 HD13 -0.17 0.03 0.00 -0.04 0.88 0.71 1jcoA10 VAL 3 H -0.09 0.09 -0.12 -0.55 8.24 7.56 1jcoA10 VAL 3 HA -0.03 0.12 0.38 -0.75 4.13 3.85 1jcoA10 VAL 3 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 1jcoA10 VAL 3 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.75 1jcoA10 VAL 3 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1jcoA10 GLU 4 H -0.03 0.06 -0.31 -0.55 8.60 7.78 1jcoA10 GLU 4 HA -0.01 0.06 0.37 -0.75 4.29 3.95 1jcoA10 GLU 4 HB2 -0.02 0.11 0.09 -0.04 2.09 2.23 1jcoA10 GLU 4 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 1jcoA10 GLU 4 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1jcoA10 GLU 4 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1jcoA10 GLN 5 H -0.03 0.30 -0.32 -0.55 8.47 7.87 1jcoA10 GLN 5 HA -0.02 0.09 0.57 -0.75 4.36 4.25 1jcoA10 GLN 5 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 1jcoA10 GLN 5 HB3 -0.03 0.02 0.14 -0.04 2.02 2.11 1jcoA10 GLN 5 HG2 -0.02 -0.03 -0.12 -0.04 2.40 2.20 1jcoA10 GLN 5 HG3 -0.01 -0.01 -0.05 -0.04 2.39 2.28 1jcoA10 GLN 5 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 1jcoA10 GLN 5 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1jcoA10 CYS 6 H -0.03 0.75 -0.01 -0.55 8.50 8.66 1jcoA10 CYS 6 HA -0.01 0.02 0.38 -0.75 4.58 4.22 1jcoA10 CYS 6 HB2 -0.02 0.12 0.11 -0.04 2.97 3.14 1jcoA10 CYS 6 HB3 -0.01 -0.11 0.04 -0.04 2.97 2.85 1jcoA10 CYS 7 H -0.01 0.20 -0.88 -0.55 8.50 7.25 1jcoA10 CYS 7 HA -0.00 -0.04 0.30 -0.75 4.58 4.08 1jcoA10 CYS 7 HB2 -0.01 0.02 0.12 -0.04 2.97 3.06 1jcoA10 CYS 7 HB3 -0.01 0.10 0.01 -0.04 2.97 3.03 1jcoA10 THR 8 H -0.01 0.19 -0.87 -0.55 8.28 7.05 1jcoA10 THR 8 HA -0.00 -0.04 0.43 -0.75 4.39 4.02 1jcoA10 THR 8 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 1jcoA10 THR 8 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.22 1jcoA10 SER 9 H 0.00 0.45 0.35 -0.55 8.46 8.72 1jcoA10 SER 9 HA 0.00 -0.05 0.33 -0.75 4.49 4.01 1jcoA10 SER 9 HB2 0.00 0.17 0.31 -0.04 3.95 4.39 1jcoA10 SER 9 HB3 0.00 -0.13 0.18 -0.04 3.93 3.94 1jcoA10 ILE 10 H 0.01 0.09 0.13 -0.55 8.25 7.93 1jcoA10 ILE 10 HA 0.01 0.22 0.84 -0.75 4.18 4.49 1jcoA10 ILE 10 HB 0.01 0.05 -0.01 -0.04 1.89 1.89 1jcoA10 ILE 10 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.40 1jcoA10 ILE 10 HG13 0.02 -0.06 -0.32 -0.04 1.21 0.81 1jcoA10 ILE 10 HG23 0.01 -0.01 0.08 -0.04 0.93 0.98 1jcoA10 ILE 10 HD13 0.02 -0.03 -0.30 -0.04 0.88 0.54 1jcoA10 CYS 11 H 0.01 0.25 0.02 -0.55 8.50 8.23 1jcoA10 CYS 11 HA 0.01 0.13 0.82 -0.75 4.58 4.79 1jcoA10 CYS 11 HB2 0.01 -0.02 0.01 -0.04 2.97 2.93 1jcoA10 CYS 11 HB3 0.00 0.14 -0.01 -0.04 2.97 3.06 1jcoA10 SER 12 H 0.03 0.23 0.12 -0.55 8.46 8.30 1jcoA10 SER 12 HA 0.08 0.04 0.39 -0.75 4.49 4.24 1jcoA10 SER 12 HB2 0.04 0.10 -0.07 -0.04 3.95 3.97 1jcoA10 SER 12 HB3 0.09 -0.22 0.15 -0.04 3.93 3.91 1jcoA10 LEU 13 H 0.08 0.19 -0.04 -0.55 8.37 8.06 1jcoA10 LEU 13 HA 0.02 0.14 0.38 -0.75 4.35 4.14 1jcoA10 LEU 13 HB2 0.02 0.05 0.07 -0.04 1.64 1.74 1jcoA10 LEU 13 HB3 0.02 -0.01 0.05 -0.04 1.64 1.66 1jcoA10 LEU 13 HG -0.09 -0.03 -0.06 -0.04 1.64 1.43 1jcoA10 LEU 13 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 1jcoA10 LEU 13 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 1jcoA10 TYR 14 H 0.25 0.01 -0.44 -0.55 8.29 7.56 1jcoA10 TYR 14 HA 0.02 0.10 0.39 -0.75 4.56 4.32 1jcoA10 TYR 14 HB2 0.01 -0.07 0.05 -0.04 3.06 3.01 1jcoA10 TYR 14 HB3 0.01 0.08 -0.05 -0.04 2.98 2.98 1jcoA10 TYR 14 HD2 0.01 -0.03 0.01 -0.04 7.15 7.09 1jcoA10 TYR 14 HE2 0.01 0.02 -0.01 -0.04 6.85 6.82 1jcoA10 GLN 15 H 0.13 0.14 -0.27 -0.55 8.47 7.92 1jcoA10 GLN 15 HA 0.08 0.05 0.42 -0.75 4.36 4.16 1jcoA10 GLN 15 HB2 0.05 0.21 0.15 -0.04 2.15 2.52 1jcoA10 GLN 15 HB3 0.03 0.01 -0.05 -0.04 2.02 1.96 1jcoA10 GLN 15 HG2 0.05 0.02 0.01 -0.04 2.40 2.44 1jcoA10 GLN 15 HG3 0.06 -0.11 0.02 -0.04 2.39 2.32 1jcoA10 GLN 15 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1jcoA10 GLN 15 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1jcoA10 LEU 16 H 0.05 0.58 -0.00 -0.55 8.37 8.45 1jcoA10 LEU 16 HA 0.05 0.01 0.41 -0.75 4.35 4.07 1jcoA10 LEU 16 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 1jcoA10 LEU 16 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1jcoA10 LEU 16 HG -0.00 -0.02 -0.01 -0.04 1.64 1.56 1jcoA10 LEU 16 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1jcoA10 LEU 16 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1jcoA10 GLU 17 H 0.01 0.88 -0.11 -0.55 8.60 8.83 1jcoA10 GLU 17 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 1jcoA10 GLU 17 HB2 -0.15 0.05 0.10 -0.04 2.09 2.05 1jcoA10 GLU 17 HB3 -0.11 0.04 0.15 -0.04 1.99 2.02 1jcoA10 GLU 17 HG2 -0.07 -0.02 0.07 -0.04 2.34 2.28 1jcoA10 GLU 17 HG3 -0.17 -0.05 -0.01 -0.04 2.34 2.07 1jcoA10 ASN 18 H 0.06 0.77 -0.17 -0.55 8.53 8.65 1jcoA10 ASN 18 HA 0.05 -0.06 0.31 -0.75 4.76 4.30 1jcoA10 ASN 18 HB2 0.08 0.13 0.14 -0.04 2.88 3.19 1jcoA10 ASN 18 HB3 0.07 -0.08 0.06 -0.04 2.79 2.80 1jcoA10 ASN 18 HD21 0.12 -0.12 -0.10 -0.04 7.03 6.90 1jcoA10 ASN 18 HD22 0.08 -0.03 -0.04 -0.04 7.74 7.70 1jcoA10 TYR 19 H 0.16 0.23 -0.95 -0.55 8.29 7.18 1jcoA10 TYR 19 HA 0.00 -0.08 0.36 -0.75 4.56 4.09 1jcoA10 TYR 19 HB2 0.00 -0.12 0.20 -0.04 3.06 3.10 1jcoA10 TYR 19 HB3 -0.01 0.12 0.25 -0.04 2.98 3.30 1jcoA10 TYR 19 HD2 -0.00 -0.03 0.09 -0.04 7.15 7.17 1jcoA10 TYR 19 HE2 -0.00 -0.07 0.03 -0.04 6.85 6.77 1jcoA10 CYS 20 H -0.02 0.22 -0.08 -0.55 8.50 8.07 1jcoA10 CYS 20 HA -0.17 -0.07 0.30 -0.75 4.58 3.88 1jcoA10 CYS 20 HB2 -0.06 0.23 -0.26 -0.04 2.97 2.84 1jcoA10 CYS 20 HB3 -0.08 -0.29 0.17 -0.04 2.97 2.72 1jcoA10 ASN 21 H -0.14 0.03 0.09 -0.55 8.53 7.96 1jcoA10 ASN 21 HA -0.15 0.12 0.22 -0.75 4.76 4.20 1jcoA10 ASN 21 HB2 -0.41 0.08 -0.60 -0.04 2.88 1.91 1jcoA10 ASN 21 HB3 -0.16 -0.08 0.01 -0.04 2.79 2.52 1jcoA10 ASN 21 HD21 -0.09 -0.06 0.01 -0.04 7.03 6.85 1jcoA10 ASN 21 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70