============================================================================= 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 7.921 6.893 7.462 -99.200 -91.000 TYR 19 0.840 -2.864 6.414 -1.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA1 GLY 1 HA2 -0.10 0.02 0.21 -0.51 4.01 3.64 1jcoA1 GLY 1 HA3 -0.08 -0.03 0.16 -0.51 4.01 3.56 1jcoA1 ILE 2 H -0.21 0.21 0.09 -0.55 8.25 7.79 1jcoA1 ILE 2 HA -0.07 0.10 0.37 -0.75 4.18 3.82 1jcoA1 ILE 2 HB -0.09 -0.02 -0.07 -0.04 1.89 1.66 1jcoA1 ILE 2 HG12 -0.49 0.09 0.07 -0.04 1.49 1.13 1jcoA1 ILE 2 HG13 -0.28 -0.23 0.08 -0.04 1.21 0.74 1jcoA1 ILE 2 HG23 -0.09 0.03 0.01 -0.04 0.93 0.84 1jcoA1 ILE 2 HD13 -0.22 0.04 -0.16 -0.04 0.88 0.50 1jcoA1 VAL 3 H -0.12 0.09 -0.33 -0.55 8.24 7.33 1jcoA1 VAL 3 HA -0.04 0.05 0.30 -0.75 4.13 3.69 1jcoA1 VAL 3 HB -0.07 -0.01 0.05 -0.04 2.12 2.05 1jcoA1 VAL 3 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 1jcoA1 VAL 3 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.87 1jcoA1 GLU 4 H -0.05 0.15 -0.24 -0.55 8.60 7.92 1jcoA1 GLU 4 HA -0.02 0.06 0.45 -0.75 4.29 4.03 1jcoA1 GLU 4 HB2 -0.03 0.18 0.13 -0.04 2.09 2.33 1jcoA1 GLU 4 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.94 1jcoA1 GLU 4 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 1jcoA1 GLU 4 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.19 1jcoA1 GLN 5 H -0.04 0.44 -0.18 -0.55 8.47 8.14 1jcoA1 GLN 5 HA -0.02 0.09 0.52 -0.75 4.36 4.21 1jcoA1 GLN 5 HB2 -0.03 0.10 0.05 -0.04 2.15 2.23 1jcoA1 GLN 5 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.87 1jcoA1 GLN 5 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 1jcoA1 GLN 5 HG3 -0.01 0.03 0.06 -0.04 2.39 2.42 1jcoA1 GLN 5 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1jcoA1 GLN 5 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1jcoA1 CYS 6 H -0.03 0.78 -0.08 -0.55 8.50 8.62 1jcoA1 CYS 6 HA -0.01 0.10 0.66 -0.75 4.58 4.57 1jcoA1 CYS 6 HB2 -0.01 -0.33 0.20 -0.04 2.97 2.79 1jcoA1 CYS 6 HB3 -0.02 -0.04 0.07 -0.04 2.97 2.95 1jcoA1 CYS 7 H -0.02 0.20 -0.50 -0.55 8.50 7.63 1jcoA1 CYS 7 HA -0.01 -0.11 0.33 -0.75 4.58 4.04 1jcoA1 CYS 7 HB2 -0.01 0.09 0.18 -0.04 2.97 3.18 1jcoA1 CYS 7 HB3 -0.01 0.11 0.16 -0.04 2.97 3.18 1jcoA1 THR 8 H -0.00 0.17 0.14 -0.55 8.28 8.03 1jcoA1 THR 8 HA -0.00 0.01 0.28 -0.75 4.39 3.92 1jcoA1 THR 8 HB -0.00 0.33 0.08 -0.04 4.32 4.68 1jcoA1 THR 8 HG23 -0.00 -0.02 -0.29 -0.04 1.22 0.87 1jcoA1 SER 9 H -0.00 0.13 0.10 -0.55 8.46 8.13 1jcoA1 SER 9 HA -0.00 0.05 0.42 -0.75 4.49 4.21 1jcoA1 SER 9 HB2 -0.00 -0.02 0.23 -0.04 3.95 4.11 1jcoA1 SER 9 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 1jcoA1 ILE 10 H -0.00 0.10 0.04 -0.55 8.25 7.84 1jcoA1 ILE 10 HA 0.00 0.20 0.91 -0.75 4.18 4.54 1jcoA1 ILE 10 HB -0.00 0.01 -0.03 -0.04 1.89 1.82 1jcoA1 ILE 10 HG12 0.01 0.05 0.05 -0.04 1.49 1.56 1jcoA1 ILE 10 HG13 0.00 -0.02 -0.04 -0.04 1.21 1.11 1jcoA1 ILE 10 HG23 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1jcoA1 ILE 10 HD13 0.01 -0.05 -0.41 -0.04 0.88 0.39 1jcoA1 CYS 11 H 0.01 0.17 0.08 -0.55 8.50 8.21 1jcoA1 CYS 11 HA 0.00 0.27 0.78 -0.75 4.58 4.87 1jcoA1 CYS 11 HB2 -0.00 0.13 -0.12 -0.04 2.97 2.93 1jcoA1 CYS 11 HB3 0.01 -0.04 0.07 -0.04 2.97 2.97 1jcoA1 SER 12 H 0.01 0.28 0.11 -0.55 8.46 8.32 1jcoA1 SER 12 HA 0.04 0.05 0.32 -0.75 4.49 4.14 1jcoA1 SER 12 HB2 0.02 0.07 0.16 -0.04 3.95 4.16 1jcoA1 SER 12 HB3 0.06 -0.25 0.17 -0.04 3.93 3.87 1jcoA1 LEU 13 H 0.06 0.19 0.28 -0.55 8.37 8.35 1jcoA1 LEU 13 HA 0.05 0.07 0.44 -0.75 4.35 4.17 1jcoA1 LEU 13 HB2 0.07 0.01 0.20 -0.04 1.64 1.88 1jcoA1 LEU 13 HB3 0.12 0.02 -0.01 -0.04 1.64 1.73 1jcoA1 LEU 13 HG 0.04 0.00 0.12 -0.04 1.64 1.76 1jcoA1 LEU 13 HD13 0.03 0.01 0.07 -0.04 0.93 0.99 1jcoA1 LEU 13 HD23 0.05 0.00 0.03 -0.04 0.89 0.93 1jcoA1 TYR 14 H 0.21 0.04 -0.34 -0.55 8.29 7.65 1jcoA1 TYR 14 HA 0.02 0.12 0.41 -0.75 4.56 4.36 1jcoA1 TYR 14 HB2 0.01 -0.05 0.07 -0.04 3.06 3.04 1jcoA1 TYR 14 HB3 0.01 0.07 -0.09 -0.04 2.98 2.93 1jcoA1 TYR 14 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 1jcoA1 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1jcoA1 GLN 15 H 0.12 0.03 -0.30 -0.55 8.47 7.78 1jcoA1 GLN 15 HA 0.06 0.11 0.39 -0.75 4.36 4.17 1jcoA1 GLN 15 HB2 0.03 0.08 0.15 -0.04 2.15 2.38 1jcoA1 GLN 15 HB3 0.01 0.00 -0.01 -0.04 2.02 1.98 1jcoA1 GLN 15 HG2 0.08 -0.07 -0.01 -0.04 2.40 2.36 1jcoA1 GLN 15 HG3 0.03 -0.01 0.05 -0.04 2.39 2.42 1jcoA1 GLN 15 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 1jcoA1 GLN 15 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1jcoA1 LEU 16 H 0.05 0.64 -0.11 -0.55 8.37 8.40 1jcoA1 LEU 16 HA 0.07 0.03 0.42 -0.75 4.35 4.11 1jcoA1 LEU 16 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 1jcoA1 LEU 16 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 1jcoA1 LEU 16 HG -0.01 -0.03 -0.02 -0.04 1.64 1.55 1jcoA1 LEU 16 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1jcoA1 LEU 16 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1jcoA1 GLU 17 H 0.03 0.77 -0.03 -0.55 8.60 8.82 1jcoA1 GLU 17 HA -0.00 0.00 0.41 -0.75 4.29 3.95 1jcoA1 GLU 17 HB2 -0.13 -0.01 0.14 -0.04 2.09 2.05 1jcoA1 GLU 17 HB3 -0.09 -0.04 0.04 -0.04 1.99 1.86 1jcoA1 GLU 17 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 1jcoA1 GLU 17 HG3 0.02 -0.02 0.16 -0.04 2.34 2.46 1jcoA1 ASN 18 H -0.03 0.50 -0.38 -0.55 8.53 8.07 1jcoA1 ASN 18 HA -0.07 0.02 0.48 -0.75 4.76 4.43 1jcoA1 ASN 18 HB2 0.01 0.01 0.12 -0.04 2.88 2.97 1jcoA1 ASN 18 HB3 -0.02 -0.08 0.05 -0.04 2.79 2.70 1jcoA1 ASN 18 HD21 0.03 -0.11 -0.26 -0.04 7.03 6.65 1jcoA1 ASN 18 HD22 -0.38 -0.14 -0.04 -0.04 7.74 7.13 1jcoA1 TYR 19 H 0.13 0.22 -0.49 -0.55 8.29 7.59 1jcoA1 TYR 19 HA -0.01 -0.09 0.41 -0.75 4.56 4.12 1jcoA1 TYR 19 HB2 -0.01 0.00 0.21 -0.04 3.06 3.22 1jcoA1 TYR 19 HB3 -0.01 0.04 0.27 -0.04 2.98 3.24 1jcoA1 TYR 19 HD2 -0.01 -0.03 0.05 -0.04 7.15 7.13 1jcoA1 TYR 19 HE2 -0.00 -0.06 0.01 -0.04 6.85 6.75 1jcoA1 CYS 20 H 0.03 0.21 -0.07 -0.55 8.50 8.12 1jcoA1 CYS 20 HA -0.12 -0.05 0.28 -0.75 4.58 3.94 1jcoA1 CYS 20 HB2 -0.11 0.17 -0.23 -0.04 2.97 2.76 1jcoA1 CYS 20 HB3 -0.09 -0.16 0.14 -0.04 2.97 2.82 1jcoA1 ASN 21 H -0.14 0.16 0.08 -0.55 8.53 8.08 1jcoA1 ASN 21 HA -0.26 0.23 0.46 -0.75 4.76 4.43 1jcoA1 ASN 21 HB2 -0.24 0.08 -0.31 -0.04 2.88 2.36 1jcoA1 ASN 21 HB3 -0.12 -0.04 -0.01 -0.04 2.79 2.58 1jcoA1 ASN 21 HD21 -0.07 -0.02 0.03 -0.04 7.03 6.93 1jcoA1 ASN 21 HD22 -0.05 -0.01 0.03 -0.04 7.74 7.66