============================================================================= 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 5.219 -2.781 12.131 -99.200 -91.000 TYR 19 0.840 -3.129 4.430 3.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA18 GLY 1 HA2 -0.03 0.04 0.22 -0.51 4.01 3.72 1jcoA18 GLY 1 HA3 -0.05 -0.03 0.17 -0.51 4.01 3.59 1jcoA18 ILE 2 H -0.11 0.21 0.11 -0.55 8.25 7.91 1jcoA18 ILE 2 HA -0.03 0.09 0.40 -0.75 4.18 3.87 1jcoA18 ILE 2 HB -0.06 0.03 -0.00 -0.04 1.89 1.82 1jcoA18 ILE 2 HG12 -0.29 0.05 0.13 -0.04 1.49 1.34 1jcoA18 ILE 2 HG13 -0.25 -0.19 0.10 -0.04 1.21 0.82 1jcoA18 ILE 2 HG23 0.01 0.03 0.03 -0.04 0.93 0.96 1jcoA18 ILE 2 HD13 -0.21 0.03 0.03 -0.04 0.88 0.68 1jcoA18 VAL 3 H -0.12 0.06 -0.33 -0.55 8.24 7.30 1jcoA18 VAL 3 HA -0.06 0.15 0.24 -0.75 4.13 3.71 1jcoA18 VAL 3 HB -0.08 -0.05 0.03 -0.04 2.12 1.97 1jcoA18 VAL 3 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.72 1jcoA18 VAL 3 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.81 1jcoA18 GLU 4 H -0.04 0.14 -0.29 -0.55 8.60 7.86 1jcoA18 GLU 4 HA -0.02 0.01 0.37 -0.75 4.29 3.90 1jcoA18 GLU 4 HB2 -0.02 0.21 0.16 -0.04 2.09 2.40 1jcoA18 GLU 4 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.89 1jcoA18 GLU 4 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 1jcoA18 GLU 4 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1jcoA18 GLN 5 H -0.02 0.34 -0.25 -0.55 8.47 7.99 1jcoA18 GLN 5 HA -0.01 0.07 0.57 -0.75 4.36 4.24 1jcoA18 GLN 5 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 1jcoA18 GLN 5 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.93 1jcoA18 GLN 5 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.25 1jcoA18 GLN 5 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.32 1jcoA18 GLN 5 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.90 1jcoA18 GLN 5 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1jcoA18 CYS 6 H -0.02 0.88 0.01 -0.55 8.50 8.82 1jcoA18 CYS 6 HA -0.01 0.07 0.71 -0.75 4.58 4.59 1jcoA18 CYS 6 HB2 -0.03 0.18 0.09 -0.04 2.97 3.17 1jcoA18 CYS 6 HB3 -0.01 -0.16 0.22 -0.04 2.97 2.98 1jcoA18 CYS 7 H -0.02 0.07 -0.80 -0.55 8.50 7.21 1jcoA18 CYS 7 HA -0.02 -0.02 0.33 -0.75 4.58 4.11 1jcoA18 CYS 7 HB2 -0.02 0.21 0.16 -0.04 2.97 3.29 1jcoA18 CYS 7 HB3 -0.01 -0.17 0.14 -0.04 2.97 2.89 1jcoA18 THR 8 H -0.01 0.06 0.07 -0.55 8.28 7.85 1jcoA18 THR 8 HA -0.01 -0.05 0.39 -0.75 4.39 3.97 1jcoA18 THR 8 HB -0.00 -0.05 0.05 -0.04 4.32 4.27 1jcoA18 THR 8 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1jcoA18 SER 9 H -0.01 0.20 0.28 -0.55 8.46 8.38 1jcoA18 SER 9 HA -0.01 0.14 0.85 -0.75 4.49 4.72 1jcoA18 SER 9 HB2 -0.00 0.03 0.14 -0.04 3.95 4.08 1jcoA18 SER 9 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.01 1jcoA18 ILE 10 H -0.00 0.08 0.15 -0.55 8.25 7.93 1jcoA18 ILE 10 HA -0.01 0.34 0.97 -0.75 4.18 4.73 1jcoA18 ILE 10 HB -0.01 0.03 -0.09 -0.04 1.89 1.79 1jcoA18 ILE 10 HG12 0.00 0.05 -0.24 -0.04 1.49 1.26 1jcoA18 ILE 10 HG13 -0.01 0.08 -0.04 -0.04 1.21 1.20 1jcoA18 ILE 10 HG23 0.00 -0.05 -0.01 -0.04 0.93 0.83 1jcoA18 ILE 10 HD13 -0.00 -0.06 -0.08 -0.04 0.88 0.70 1jcoA18 CYS 11 H 0.00 0.29 0.09 -0.55 8.50 8.33 1jcoA18 CYS 11 HA 0.01 0.11 0.86 -0.75 4.58 4.81 1jcoA18 CYS 11 HB2 0.01 -0.01 0.03 -0.04 2.97 2.96 1jcoA18 CYS 11 HB3 0.00 0.09 0.03 -0.04 2.97 3.05 1jcoA18 SER 12 H 0.02 0.21 0.13 -0.55 8.46 8.28 1jcoA18 SER 12 HA 0.05 0.03 0.42 -0.75 4.49 4.24 1jcoA18 SER 12 HB2 0.08 -0.23 0.17 -0.04 3.95 3.93 1jcoA18 SER 12 HB3 0.05 0.10 0.10 -0.04 3.93 4.14 1jcoA18 LEU 13 H 0.03 0.20 0.01 -0.55 8.37 8.07 1jcoA18 LEU 13 HA 0.01 0.13 0.33 -0.75 4.35 4.07 1jcoA18 LEU 13 HB2 -0.03 0.07 0.06 -0.04 1.64 1.69 1jcoA18 LEU 13 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 1jcoA18 LEU 13 HG -0.11 0.06 -0.24 -0.04 1.64 1.31 1jcoA18 LEU 13 HD13 -0.10 0.03 -0.03 -0.04 0.93 0.79 1jcoA18 LEU 13 HD23 0.01 -0.05 0.08 -0.04 0.89 0.89 1jcoA18 TYR 14 H 0.12 0.02 -0.41 -0.55 8.29 7.46 1jcoA18 TYR 14 HA 0.02 0.09 0.39 -0.75 4.56 4.30 1jcoA18 TYR 14 HB2 0.01 -0.06 0.07 -0.04 3.06 3.04 1jcoA18 TYR 14 HB3 0.01 0.08 -0.08 -0.04 2.98 2.96 1jcoA18 TYR 14 HD2 0.01 -0.02 0.06 -0.04 7.15 7.16 1jcoA18 TYR 14 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1jcoA18 GLN 15 H 0.13 0.21 -0.29 -0.55 8.47 7.97 1jcoA18 GLN 15 HA 0.09 0.04 0.44 -0.75 4.36 4.18 1jcoA18 GLN 15 HB2 0.06 0.34 0.25 -0.04 2.15 2.76 1jcoA18 GLN 15 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 1jcoA18 GLN 15 HG2 0.05 -0.12 -0.00 -0.04 2.40 2.30 1jcoA18 GLN 15 HG3 0.04 -0.02 -0.02 -0.04 2.39 2.34 1jcoA18 GLN 15 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1jcoA18 GLN 15 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 1jcoA18 LEU 16 H 0.06 0.49 -0.01 -0.55 8.37 8.37 1jcoA18 LEU 16 HA 0.06 0.03 0.46 -0.75 4.35 4.14 1jcoA18 LEU 16 HB2 0.02 0.05 0.12 -0.04 1.64 1.78 1jcoA18 LEU 16 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 1jcoA18 LEU 16 HG -0.05 -0.03 0.07 -0.04 1.64 1.60 1jcoA18 LEU 16 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1jcoA18 LEU 16 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1jcoA18 GLU 17 H 0.08 0.92 -0.05 -0.55 8.60 8.99 1jcoA18 GLU 17 HA 0.07 -0.01 0.42 -0.75 4.29 4.01 1jcoA18 GLU 17 HB2 -0.01 0.15 0.15 -0.04 2.09 2.34 1jcoA18 GLU 17 HB3 0.09 0.02 0.01 -0.04 1.99 2.08 1jcoA18 GLU 17 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 1jcoA18 GLU 17 HG3 -0.10 -0.06 -0.03 -0.04 2.34 2.11 1jcoA18 ASN 18 H 0.17 0.69 -0.16 -0.55 8.53 8.68 1jcoA18 ASN 18 HA 0.09 -0.06 0.29 -0.75 4.76 4.34 1jcoA18 ASN 18 HB2 0.10 0.13 0.14 -0.04 2.88 3.21 1jcoA18 ASN 18 HB3 0.06 -0.06 0.04 -0.04 2.79 2.79 1jcoA18 ASN 18 HD21 0.05 -0.06 -0.11 -0.04 7.03 6.88 1jcoA18 ASN 18 HD22 -0.07 -0.14 -0.07 -0.04 7.74 7.42 1jcoA18 TYR 19 H 0.19 0.19 -1.05 -0.55 8.29 7.07 1jcoA18 TYR 19 HA 0.02 -0.08 0.35 -0.75 4.56 4.09 1jcoA18 TYR 19 HB2 0.02 -0.12 0.20 -0.04 3.06 3.12 1jcoA18 TYR 19 HB3 0.02 0.12 0.24 -0.04 2.98 3.32 1jcoA18 TYR 19 HD2 0.01 -0.05 0.03 -0.04 7.15 7.10 1jcoA18 TYR 19 HE2 0.01 -0.08 0.00 -0.04 6.85 6.74 1jcoA18 CYS 20 H 0.11 0.21 -0.09 -0.55 8.50 8.18 1jcoA18 CYS 20 HA -0.05 -0.08 0.29 -0.75 4.58 3.99 1jcoA18 CYS 20 HB2 -0.09 0.21 -0.16 -0.04 2.97 2.89 1jcoA18 CYS 20 HB3 -0.06 -0.23 0.17 -0.04 2.97 2.81 1jcoA18 ASN 21 H -0.12 0.05 0.09 -0.55 8.53 8.01 1jcoA18 ASN 21 HA -0.22 0.15 0.27 -0.75 4.76 4.21 1jcoA18 ASN 21 HB2 -0.27 0.20 -0.41 -0.04 2.88 2.36 1jcoA18 ASN 21 HB3 -0.09 -0.07 -0.03 -0.04 2.79 2.56 1jcoA18 ASN 21 HD21 -0.05 -0.04 0.04 -0.04 7.03 6.94 1jcoA18 ASN 21 HD22 -0.04 -0.02 0.04 -0.04 7.74 7.68