============================================================================= 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 -8.065 3.975 -9.327 -99.200 -91.000 TYR 19 0.840 3.994 5.194 -0.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA15 GLY 1 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 1jcoA15 GLY 1 HA3 -0.03 -0.02 0.18 -0.51 4.01 3.63 1jcoA15 ILE 2 H 0.01 0.21 0.11 -0.55 8.25 8.03 1jcoA15 ILE 2 HA 0.02 0.07 0.36 -0.75 4.18 3.88 1jcoA15 ILE 2 HB 0.04 0.05 0.02 -0.04 1.89 1.95 1jcoA15 ILE 2 HG12 0.01 0.04 0.10 -0.04 1.49 1.60 1jcoA15 ILE 2 HG13 -0.10 -0.19 0.03 -0.04 1.21 0.91 1jcoA15 ILE 2 HG23 0.11 0.02 0.06 -0.04 0.93 1.07 1jcoA15 ILE 2 HD13 0.01 0.03 -0.03 -0.04 0.88 0.86 1jcoA15 VAL 3 H -0.07 0.05 -0.42 -0.55 8.24 7.26 1jcoA15 VAL 3 HA -0.04 0.13 0.28 -0.75 4.13 3.75 1jcoA15 VAL 3 HB -0.09 0.03 0.03 -0.04 2.12 2.04 1jcoA15 VAL 3 HG13 -0.08 -0.04 -0.04 -0.04 0.97 0.78 1jcoA15 VAL 3 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 1jcoA15 GLU 4 H -0.03 0.23 -0.23 -0.55 8.60 8.03 1jcoA15 GLU 4 HA -0.01 0.02 0.43 -0.75 4.29 3.97 1jcoA15 GLU 4 HB2 -0.01 0.26 0.17 -0.04 2.09 2.47 1jcoA15 GLU 4 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1jcoA15 GLU 4 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1jcoA15 GLU 4 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.20 1jcoA15 GLN 5 H -0.00 0.39 -0.14 -0.55 8.47 8.17 1jcoA15 GLN 5 HA 0.00 0.08 0.55 -0.75 4.36 4.23 1jcoA15 GLN 5 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 1jcoA15 GLN 5 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 1jcoA15 GLN 5 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1jcoA15 GLN 5 HG3 0.00 0.00 0.00 -0.04 2.39 2.36 1jcoA15 GLN 5 HE21 0.00 -0.03 -0.04 -0.04 6.97 6.87 1jcoA15 GLN 5 HE22 0.00 0.02 -0.04 -0.04 7.69 7.64 1jcoA15 CYS 6 H -0.00 0.67 -0.14 -0.55 8.50 8.48 1jcoA15 CYS 6 HA 0.01 0.08 0.64 -0.75 4.58 4.55 1jcoA15 CYS 6 HB2 0.01 -0.05 0.08 -0.04 2.97 2.97 1jcoA15 CYS 6 HB3 -0.00 -0.06 -0.03 -0.04 2.97 2.84 1jcoA15 CYS 7 H -0.01 0.09 -0.74 -0.55 8.50 7.29 1jcoA15 CYS 7 HA -0.01 0.00 0.37 -0.75 4.58 4.18 1jcoA15 CYS 7 HB2 -0.01 0.20 0.23 -0.04 2.97 3.35 1jcoA15 CYS 7 HB3 -0.01 -0.04 0.19 -0.04 2.97 3.08 1jcoA15 THR 8 H -0.00 0.08 0.04 -0.55 8.28 7.85 1jcoA15 THR 8 HA -0.00 -0.06 0.30 -0.75 4.39 3.87 1jcoA15 THR 8 HB 0.00 -0.07 0.08 -0.04 4.32 4.30 1jcoA15 THR 8 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 1jcoA15 SER 9 H -0.01 -0.03 -0.20 -0.55 8.46 7.67 1jcoA15 SER 9 HA -0.01 -0.06 0.25 -0.75 4.49 3.93 1jcoA15 SER 9 HB2 -0.00 0.15 0.38 -0.04 3.95 4.45 1jcoA15 SER 9 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.95 1jcoA15 ILE 10 H -0.00 0.09 0.14 -0.55 8.25 7.93 1jcoA15 ILE 10 HA -0.01 0.21 0.88 -0.75 4.18 4.51 1jcoA15 ILE 10 HB -0.02 0.02 0.00 -0.04 1.89 1.85 1jcoA15 ILE 10 HG12 -0.03 -0.03 -0.04 -0.04 1.49 1.35 1jcoA15 ILE 10 HG13 -0.00 -0.05 -0.21 -0.04 1.21 0.91 1jcoA15 ILE 10 HG23 -0.01 -0.01 0.10 -0.04 0.93 0.97 1jcoA15 ILE 10 HD13 -0.03 -0.03 -0.35 -0.04 0.88 0.43 1jcoA15 CYS 11 H -0.00 0.31 0.07 -0.55 8.50 8.33 1jcoA15 CYS 11 HA 0.02 0.08 0.84 -0.75 4.58 4.76 1jcoA15 CYS 11 HB2 0.02 -0.11 0.03 -0.04 2.97 2.87 1jcoA15 CYS 11 HB3 0.01 0.21 0.02 -0.04 2.97 3.18 1jcoA15 SER 12 H 0.05 0.22 0.13 -0.55 8.46 8.31 1jcoA15 SER 12 HA 0.14 0.02 0.42 -0.75 4.49 4.31 1jcoA15 SER 12 HB2 0.09 0.10 0.09 -0.04 3.95 4.20 1jcoA15 SER 12 HB3 0.07 0.15 -0.17 -0.04 3.93 3.94 1jcoA15 LEU 13 H -0.02 0.20 0.00 -0.55 8.37 8.00 1jcoA15 LEU 13 HA -0.07 0.13 0.34 -0.75 4.35 4.00 1jcoA15 LEU 13 HB2 -0.14 0.06 0.07 -0.04 1.64 1.60 1jcoA15 LEU 13 HB3 -0.39 -0.02 0.09 -0.04 1.64 1.27 1jcoA15 LEU 13 HG -0.16 -0.06 0.04 -0.04 1.64 1.42 1jcoA15 LEU 13 HD13 -0.10 0.02 0.00 -0.04 0.93 0.80 1jcoA15 LEU 13 HD23 -0.44 0.00 -0.11 -0.04 0.89 0.31 1jcoA15 TYR 14 H -0.04 0.01 -0.44 -0.55 8.29 7.27 1jcoA15 TYR 14 HA 0.02 0.09 0.38 -0.75 4.56 4.30 1jcoA15 TYR 14 HB2 0.01 -0.00 -0.00 -0.04 3.06 3.02 1jcoA15 TYR 14 HB3 0.01 0.07 0.02 -0.04 2.98 3.04 1jcoA15 TYR 14 HD2 0.01 -0.02 0.02 -0.04 7.15 7.11 1jcoA15 TYR 14 HE2 0.01 0.03 0.01 -0.04 6.85 6.85 1jcoA15 GLN 15 H 0.13 0.20 -0.28 -0.55 8.47 7.98 1jcoA15 GLN 15 HA 0.09 0.04 0.42 -0.75 4.36 4.15 1jcoA15 GLN 15 HB2 0.06 0.36 0.23 -0.04 2.15 2.76 1jcoA15 GLN 15 HB3 0.06 -0.00 -0.02 -0.04 2.02 2.01 1jcoA15 GLN 15 HG2 0.08 -0.11 -0.00 -0.04 2.40 2.32 1jcoA15 GLN 15 HG3 0.06 -0.01 -0.02 -0.04 2.39 2.37 1jcoA15 GLN 15 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1jcoA15 GLN 15 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1jcoA15 LEU 16 H 0.03 0.47 -0.02 -0.55 8.37 8.30 1jcoA15 LEU 16 HA 0.05 0.04 0.48 -0.75 4.35 4.17 1jcoA15 LEU 16 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 1jcoA15 LEU 16 HB3 -0.02 0.01 0.07 -0.04 1.64 1.66 1jcoA15 LEU 16 HG -0.04 -0.01 -0.00 -0.04 1.64 1.54 1jcoA15 LEU 16 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.78 1jcoA15 LEU 16 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 1jcoA15 GLU 17 H 0.01 0.85 -0.03 -0.55 8.60 8.88 1jcoA15 GLU 17 HA 0.03 -0.01 0.42 -0.75 4.29 3.97 1jcoA15 GLU 17 HB2 -0.07 0.10 0.09 -0.04 2.09 2.17 1jcoA15 GLU 17 HB3 0.03 -0.00 0.08 -0.04 1.99 2.05 1jcoA15 GLU 17 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1jcoA15 GLU 17 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1jcoA15 ASN 18 H 0.08 0.60 -0.35 -0.55 8.53 8.31 1jcoA15 ASN 18 HA 0.05 -0.03 0.39 -0.75 4.76 4.41 1jcoA15 ASN 18 HB2 0.08 0.10 0.15 -0.04 2.88 3.16 1jcoA15 ASN 18 HB3 0.04 -0.08 0.04 -0.04 2.79 2.75 1jcoA15 ASN 18 HD21 0.06 -0.03 -0.07 -0.04 7.03 6.94 1jcoA15 ASN 18 HD22 0.08 -0.12 -0.07 -0.04 7.74 7.59 1jcoA15 TYR 19 H 0.16 0.26 -0.63 -0.55 8.29 7.54 1jcoA15 TYR 19 HA 0.01 -0.06 0.37 -0.75 4.56 4.12 1jcoA15 TYR 19 HB2 0.01 -0.08 0.18 -0.04 3.06 3.13 1jcoA15 TYR 19 HB3 0.00 0.13 0.21 -0.04 2.98 3.28 1jcoA15 TYR 19 HD2 0.00 -0.08 -0.06 -0.04 7.15 6.97 1jcoA15 TYR 19 HE2 0.00 -0.10 -0.01 -0.04 6.85 6.70 1jcoA15 CYS 20 H 0.22 0.16 -0.19 -0.55 8.50 8.14 1jcoA15 CYS 20 HA 0.10 -0.04 0.28 -0.75 4.58 4.16 1jcoA15 CYS 20 HB2 -0.05 0.20 -0.24 -0.04 2.97 2.84 1jcoA15 CYS 20 HB3 -0.01 -0.27 0.16 -0.04 2.97 2.82 1jcoA15 ASN 21 H -0.02 0.04 0.08 -0.55 8.53 8.09 1jcoA15 ASN 21 HA -0.17 0.21 0.42 -0.75 4.76 4.47 1jcoA15 ASN 21 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 1jcoA15 ASN 21 HB3 0.09 0.14 -0.11 -0.04 2.79 2.86 1jcoA15 ASN 21 HD21 0.07 0.01 -0.06 -0.04 7.03 7.02 1jcoA15 ASN 21 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69