============================================================================= 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 4.419 12.131 0.155 -99.200 -91.000 TYR 19 0.840 -4.667 3.265 -2.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA13 GLY 1 HA2 0.13 0.03 0.23 -0.51 4.01 3.89 1jcoA13 GLY 1 HA3 0.02 -0.04 0.17 -0.51 4.01 3.65 1jcoA13 ILE 2 H -0.19 0.21 0.12 -0.55 8.25 7.84 1jcoA13 ILE 2 HA -0.05 0.12 0.46 -0.75 4.18 3.95 1jcoA13 ILE 2 HB -0.13 0.01 -0.00 -0.04 1.89 1.73 1jcoA13 ILE 2 HG12 -0.99 0.04 0.14 -0.04 1.49 0.63 1jcoA13 ILE 2 HG13 -0.57 -0.13 0.06 -0.04 1.21 0.53 1jcoA13 ILE 2 HG23 0.04 0.03 0.02 -0.04 0.93 0.98 1jcoA13 ILE 2 HD13 -0.38 0.03 -0.06 -0.04 0.88 0.44 1jcoA13 VAL 3 H -0.24 0.09 -0.17 -0.55 8.24 7.37 1jcoA13 VAL 3 HA -0.10 0.13 0.33 -0.75 4.13 3.74 1jcoA13 VAL 3 HB -0.12 -0.05 0.06 -0.04 2.12 1.98 1jcoA13 VAL 3 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 1jcoA13 VAL 3 HG23 -0.15 0.01 -0.00 -0.04 0.95 0.77 1jcoA13 GLU 4 H -0.06 0.08 -0.31 -0.55 8.60 7.77 1jcoA13 GLU 4 HA -0.02 0.07 0.41 -0.75 4.29 4.00 1jcoA13 GLU 4 HB2 -0.01 0.16 0.10 -0.04 2.09 2.30 1jcoA13 GLU 4 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1jcoA13 GLU 4 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.28 1jcoA13 GLU 4 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 1jcoA13 GLN 5 H -0.03 0.35 -0.27 -0.55 8.47 7.97 1jcoA13 GLN 5 HA -0.01 0.09 0.56 -0.75 4.36 4.24 1jcoA13 GLN 5 HB2 -0.01 0.04 0.08 -0.04 2.15 2.23 1jcoA13 GLN 5 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 1jcoA13 GLN 5 HG2 -0.01 -0.02 -0.19 -0.04 2.40 2.14 1jcoA13 GLN 5 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1jcoA13 GLN 5 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 1jcoA13 GLN 5 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1jcoA13 CYS 6 H -0.04 0.78 -0.05 -0.55 8.50 8.64 1jcoA13 CYS 6 HA -0.02 0.09 0.73 -0.75 4.58 4.63 1jcoA13 CYS 6 HB2 -0.05 0.24 0.14 -0.04 2.97 3.27 1jcoA13 CYS 6 HB3 -0.04 -0.03 0.09 -0.04 2.97 2.95 1jcoA13 CYS 7 H -0.03 0.14 -0.72 -0.55 8.50 7.35 1jcoA13 CYS 7 HA -0.03 -0.02 0.35 -0.75 4.58 4.13 1jcoA13 CYS 7 HB2 -0.02 0.05 0.17 -0.04 2.97 3.13 1jcoA13 CYS 7 HB3 -0.02 -0.01 -0.01 -0.04 2.97 2.90 1jcoA13 THR 8 H -0.01 0.04 -0.86 -0.55 8.28 6.89 1jcoA13 THR 8 HA -0.01 -0.03 0.29 -0.75 4.39 3.89 1jcoA13 THR 8 HB -0.01 -0.05 -0.02 -0.04 4.32 4.20 1jcoA13 THR 8 HG23 -0.01 0.00 0.01 -0.04 1.22 1.19 1jcoA13 SER 9 H -0.01 0.58 -0.27 -0.55 8.46 8.20 1jcoA13 SER 9 HA -0.01 0.10 0.38 -0.75 4.49 4.20 1jcoA13 SER 9 HB2 -0.01 -0.07 0.02 -0.04 3.95 3.85 1jcoA13 SER 9 HB3 -0.01 -0.04 0.18 -0.04 3.93 4.03 1jcoA13 ILE 10 H -0.01 0.14 0.08 -0.55 8.25 7.91 1jcoA13 ILE 10 HA -0.02 0.21 0.89 -0.75 4.18 4.52 1jcoA13 ILE 10 HB -0.01 0.03 0.00 -0.04 1.89 1.88 1jcoA13 ILE 10 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 1jcoA13 ILE 10 HG13 -0.00 -0.00 -0.05 -0.04 1.21 1.12 1jcoA13 ILE 10 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 1jcoA13 ILE 10 HD13 0.01 -0.02 -0.45 -0.04 0.88 0.38 1jcoA13 CYS 11 H -0.02 0.27 0.03 -0.55 8.50 8.23 1jcoA13 CYS 11 HA 0.00 0.12 0.81 -0.75 4.58 4.77 1jcoA13 CYS 11 HB2 -0.01 0.00 0.10 -0.04 2.97 3.02 1jcoA13 CYS 11 HB3 0.00 0.01 0.02 -0.04 2.97 2.96 1jcoA13 SER 12 H 0.02 0.22 0.11 -0.55 8.46 8.26 1jcoA13 SER 12 HA 0.04 0.03 0.42 -0.75 4.49 4.23 1jcoA13 SER 12 HB2 0.07 -0.17 0.20 -0.04 3.95 4.01 1jcoA13 SER 12 HB3 0.07 0.07 0.10 -0.04 3.93 4.13 1jcoA13 LEU 13 H 0.05 0.21 0.04 -0.55 8.37 8.12 1jcoA13 LEU 13 HA 0.03 0.10 0.32 -0.75 4.35 4.05 1jcoA13 LEU 13 HB2 0.04 0.05 0.09 -0.04 1.64 1.77 1jcoA13 LEU 13 HB3 0.07 0.01 0.04 -0.04 1.64 1.73 1jcoA13 LEU 13 HG 0.04 0.05 -0.00 -0.04 1.64 1.69 1jcoA13 LEU 13 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.81 1jcoA13 LEU 13 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 1jcoA13 TYR 14 H 0.18 0.01 -0.45 -0.55 8.29 7.47 1jcoA13 TYR 14 HA 0.01 0.09 0.37 -0.75 4.56 4.27 1jcoA13 TYR 14 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 1jcoA13 TYR 14 HB3 0.01 0.06 -0.06 -0.04 2.98 2.95 1jcoA13 TYR 14 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 1jcoA13 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1jcoA13 GLN 15 H 0.10 0.30 -0.28 -0.55 8.47 8.05 1jcoA13 GLN 15 HA 0.01 0.05 0.45 -0.75 4.36 4.11 1jcoA13 GLN 15 HB2 0.03 0.39 0.28 -0.04 2.15 2.80 1jcoA13 GLN 15 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.94 1jcoA13 GLN 15 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 1jcoA13 GLN 15 HG3 0.05 -0.07 -0.03 -0.04 2.39 2.30 1jcoA13 GLN 15 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.88 1jcoA13 GLN 15 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1jcoA13 LEU 16 H 0.01 0.42 -0.02 -0.55 8.37 8.23 1jcoA13 LEU 16 HA -0.07 0.03 0.47 -0.75 4.35 4.03 1jcoA13 LEU 16 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 1jcoA13 LEU 16 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.56 1jcoA13 LEU 16 HG -0.05 0.07 0.01 -0.04 1.64 1.63 1jcoA13 LEU 16 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.80 1jcoA13 LEU 16 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.65 1jcoA13 GLU 17 H 0.01 0.98 0.03 -0.55 8.60 9.07 1jcoA13 GLU 17 HA 0.01 0.01 0.40 -0.75 4.29 3.96 1jcoA13 GLU 17 HB2 0.04 0.18 0.09 -0.04 2.09 2.36 1jcoA13 GLU 17 HB3 -0.08 0.01 -0.02 -0.04 1.99 1.86 1jcoA13 GLU 17 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 1jcoA13 GLU 17 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.29 1jcoA13 ASN 18 H -0.11 0.55 -0.33 -0.55 8.53 8.09 1jcoA13 ASN 18 HA -0.16 -0.03 0.41 -0.75 4.76 4.22 1jcoA13 ASN 18 HB2 -0.07 0.12 0.19 -0.04 2.88 3.08 1jcoA13 ASN 18 HB3 -0.09 -0.06 0.07 -0.04 2.79 2.67 1jcoA13 ASN 18 HD21 -0.11 -0.05 -0.06 -0.04 7.03 6.77 1jcoA13 ASN 18 HD22 -0.42 -0.12 -0.06 -0.04 7.74 7.10 1jcoA13 TYR 19 H 0.12 0.27 -0.78 -0.55 8.29 7.34 1jcoA13 TYR 19 HA -0.04 -0.04 0.36 -0.75 4.56 4.10 1jcoA13 TYR 19 HB2 -0.03 0.13 0.25 -0.04 3.06 3.37 1jcoA13 TYR 19 HB3 -0.02 -0.06 -0.02 -0.04 2.98 2.84 1jcoA13 TYR 19 HD2 -0.02 0.05 0.03 -0.04 7.15 7.17 1jcoA13 TYR 19 HE2 -0.01 -0.01 0.05 -0.04 6.85 6.84 1jcoA13 CYS 20 H 0.01 0.28 -0.78 -0.55 8.50 7.46 1jcoA13 CYS 20 HA -0.01 -0.12 0.29 -0.75 4.58 4.00 1jcoA13 CYS 20 HB2 -0.03 0.15 0.11 -0.04 2.97 3.16 1jcoA13 CYS 20 HB3 -0.04 0.01 -0.09 -0.04 2.97 2.81 1jcoA13 ASN 21 H -0.04 -0.01 0.09 -0.55 8.53 8.03 1jcoA13 ASN 21 HA -0.09 0.27 0.72 -0.75 4.76 4.91 1jcoA13 ASN 21 HB2 -0.11 0.14 -0.06 -0.04 2.88 2.81 1jcoA13 ASN 21 HB3 -0.05 -0.06 0.08 -0.04 2.79 2.72 1jcoA13 ASN 21 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.95 1jcoA13 ASN 21 HD22 -0.05 -0.03 0.03 -0.04 7.74 7.66