============================================================================= 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 -4.228 -7.577 -8.176 -99.200 -91.000 TYR 19 0.840 1.900 5.495 -5.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoA17 GLY 1 HA2 0.00 0.07 0.18 -0.51 4.01 3.75 1jcoA17 GLY 1 HA3 -0.05 -0.02 0.19 -0.51 4.01 3.62 1jcoA17 ILE 2 H -0.03 0.21 0.10 -0.55 8.25 7.98 1jcoA17 ILE 2 HA 0.01 0.10 0.36 -0.75 4.18 3.90 1jcoA17 ILE 2 HB 0.04 0.01 0.00 -0.04 1.89 1.91 1jcoA17 ILE 2 HG12 -0.17 -0.00 0.11 -0.04 1.49 1.38 1jcoA17 ILE 2 HG13 -0.10 -0.02 -0.09 -0.04 1.21 0.95 1jcoA17 ILE 2 HG23 0.13 0.02 0.04 -0.04 0.93 1.08 1jcoA17 ILE 2 HD13 0.11 0.03 -0.06 -0.04 0.88 0.92 1jcoA17 VAL 3 H -0.09 0.07 -0.35 -0.55 8.24 7.32 1jcoA17 VAL 3 HA -0.03 0.08 0.41 -0.75 4.13 3.84 1jcoA17 VAL 3 HB -0.06 0.04 -0.01 -0.04 2.12 2.05 1jcoA17 VAL 3 HG13 -0.04 0.01 -0.02 -0.04 0.97 0.88 1jcoA17 VAL 3 HG23 -0.15 0.01 0.01 -0.04 0.95 0.78 1jcoA17 GLU 4 H -0.04 0.10 -0.16 -0.55 8.60 7.96 1jcoA17 GLU 4 HA -0.02 0.05 0.45 -0.75 4.29 4.02 1jcoA17 GLU 4 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 1jcoA17 GLU 4 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.95 1jcoA17 GLU 4 HG2 -0.01 0.01 0.03 -0.04 2.34 2.32 1jcoA17 GLU 4 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.32 1jcoA17 GLN 5 H -0.01 0.64 -0.16 -0.55 8.47 8.40 1jcoA17 GLN 5 HA -0.00 0.10 0.54 -0.75 4.36 4.24 1jcoA17 GLN 5 HB2 0.00 0.05 0.02 -0.04 2.15 2.19 1jcoA17 GLN 5 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.91 1jcoA17 GLN 5 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.27 1jcoA17 GLN 5 HG3 0.01 0.00 -0.01 -0.04 2.39 2.35 1jcoA17 GLN 5 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 1jcoA17 GLN 5 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1jcoA17 CYS 6 H -0.00 0.37 -0.31 -0.55 8.50 8.01 1jcoA17 CYS 6 HA 0.01 0.09 0.60 -0.75 4.58 4.52 1jcoA17 CYS 6 HB2 0.01 0.09 0.14 -0.04 2.97 3.16 1jcoA17 CYS 6 HB3 0.00 -0.07 0.01 -0.04 2.97 2.87 1jcoA17 CYS 7 H -0.01 0.23 -0.48 -0.55 8.50 7.69 1jcoA17 CYS 7 HA -0.00 -0.15 0.34 -0.75 4.58 4.02 1jcoA17 CYS 7 HB2 -0.01 0.17 0.21 -0.04 2.97 3.30 1jcoA17 CYS 7 HB3 -0.00 0.02 0.10 -0.04 2.97 3.04 1jcoA17 THR 8 H 0.00 -0.08 0.20 -0.55 8.28 7.85 1jcoA17 THR 8 HA 0.00 0.09 0.53 -0.75 4.39 4.26 1jcoA17 THR 8 HB 0.00 0.17 -0.15 -0.04 4.32 4.30 1jcoA17 THR 8 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.11 1jcoA17 SER 9 H 0.00 0.09 0.00 -0.55 8.46 8.01 1jcoA17 SER 9 HA 0.00 0.13 0.53 -0.75 4.49 4.41 1jcoA17 SER 9 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 1jcoA17 SER 9 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 1jcoA17 ILE 10 H 0.01 0.22 0.10 -0.55 8.25 8.03 1jcoA17 ILE 10 HA 0.01 0.21 1.00 -0.75 4.18 4.65 1jcoA17 ILE 10 HB 0.01 0.07 0.01 -0.04 1.89 1.95 1jcoA17 ILE 10 HG12 0.02 0.02 -0.04 -0.04 1.49 1.46 1jcoA17 ILE 10 HG13 0.02 -0.05 -0.22 -0.04 1.21 0.91 1jcoA17 ILE 10 HG23 0.01 0.01 0.08 -0.04 0.93 0.99 1jcoA17 ILE 10 HD13 0.04 -0.02 -0.18 -0.04 0.88 0.68 1jcoA17 CYS 11 H 0.02 0.24 0.04 -0.55 8.50 8.25 1jcoA17 CYS 11 HA 0.02 0.17 0.87 -0.75 4.58 4.88 1jcoA17 CYS 11 HB2 0.01 -0.00 0.05 -0.04 2.97 2.99 1jcoA17 CYS 11 HB3 0.02 0.02 -0.06 -0.04 2.97 2.91 1jcoA17 SER 12 H 0.03 0.25 0.12 -0.55 8.46 8.31 1jcoA17 SER 12 HA 0.05 0.05 0.35 -0.75 4.49 4.20 1jcoA17 SER 12 HB2 0.08 -0.24 0.20 -0.04 3.95 3.96 1jcoA17 SER 12 HB3 0.04 0.13 0.15 -0.04 3.93 4.21 1jcoA17 LEU 13 H 0.10 0.14 -0.04 -0.55 8.37 8.03 1jcoA17 LEU 13 HA 0.06 0.13 0.50 -0.75 4.35 4.27 1jcoA17 LEU 13 HB2 0.07 0.05 0.13 -0.04 1.64 1.85 1jcoA17 LEU 13 HB3 0.18 -0.02 0.08 -0.04 1.64 1.84 1jcoA17 LEU 13 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 1jcoA17 LEU 13 HD13 0.01 0.01 0.06 -0.04 0.93 0.98 1jcoA17 LEU 13 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 1jcoA17 TYR 14 H 0.36 0.02 -0.42 -0.55 8.29 7.70 1jcoA17 TYR 14 HA 0.02 0.11 0.39 -0.75 4.56 4.32 1jcoA17 TYR 14 HB2 0.01 -0.08 0.05 -0.04 3.06 3.00 1jcoA17 TYR 14 HB3 0.01 0.08 -0.04 -0.04 2.98 3.00 1jcoA17 TYR 14 HD2 0.01 -0.07 -0.01 -0.04 7.15 7.04 1jcoA17 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1jcoA17 GLN 15 H 0.15 0.10 -0.29 -0.55 8.47 7.88 1jcoA17 GLN 15 HA 0.09 0.08 0.42 -0.75 4.36 4.20 1jcoA17 GLN 15 HB2 0.08 0.11 0.15 -0.04 2.15 2.44 1jcoA17 GLN 15 HB3 0.08 0.02 -0.04 -0.04 2.02 2.03 1jcoA17 GLN 15 HG2 0.08 -0.11 0.02 -0.04 2.40 2.35 1jcoA17 GLN 15 HG3 0.05 -0.00 0.02 -0.04 2.39 2.42 1jcoA17 GLN 15 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1jcoA17 GLN 15 HE22 0.03 0.04 -0.02 -0.04 7.69 7.69 1jcoA17 LEU 16 H 0.08 0.66 -0.03 -0.55 8.37 8.53 1jcoA17 LEU 16 HA 0.08 0.01 0.38 -0.75 4.35 4.06 1jcoA17 LEU 16 HB2 0.02 0.05 0.22 -0.04 1.64 1.89 1jcoA17 LEU 16 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.61 1jcoA17 LEU 16 HG 0.04 0.13 -0.11 -0.04 1.64 1.66 1jcoA17 LEU 16 HD13 0.01 0.03 0.00 -0.04 0.93 0.94 1jcoA17 LEU 16 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1jcoA17 GLU 17 H 0.03 0.98 -0.03 -0.55 8.60 9.03 1jcoA17 GLU 17 HA 0.00 -0.01 0.42 -0.75 4.29 3.95 1jcoA17 GLU 17 HB2 -0.09 0.01 0.12 -0.04 2.09 2.08 1jcoA17 GLU 17 HB3 -0.11 0.04 0.11 -0.04 1.99 1.99 1jcoA17 GLU 17 HG2 -0.05 -0.01 0.09 -0.04 2.34 2.33 1jcoA17 GLU 17 HG3 -0.12 -0.05 0.01 -0.04 2.34 2.14 1jcoA17 ASN 18 H 0.04 0.60 -0.28 -0.55 8.53 8.35 1jcoA17 ASN 18 HA 0.02 -0.03 0.40 -0.75 4.76 4.39 1jcoA17 ASN 18 HB2 0.07 -0.02 0.23 -0.04 2.88 3.11 1jcoA17 ASN 18 HB3 0.03 -0.07 0.03 -0.04 2.79 2.74 1jcoA17 ASN 18 HD21 0.09 -0.08 -0.15 -0.04 7.03 6.85 1jcoA17 ASN 18 HD22 0.12 -0.09 -0.06 -0.04 7.74 7.67 1jcoA17 TYR 19 H 0.16 0.32 -0.55 -0.55 8.29 7.67 1jcoA17 TYR 19 HA 0.01 -0.10 0.37 -0.75 4.56 4.07 1jcoA17 TYR 19 HB2 0.01 -0.12 0.17 -0.04 3.06 3.08 1jcoA17 TYR 19 HB3 -0.00 0.15 0.24 -0.04 2.98 3.33 1jcoA17 TYR 19 HD2 0.00 -0.03 -0.12 -0.04 7.15 6.96 1jcoA17 TYR 19 HE2 0.00 -0.08 -0.00 -0.04 6.85 6.73 1jcoA17 CYS 20 H 0.23 0.19 -0.19 -0.55 8.50 8.19 1jcoA17 CYS 20 HA 0.12 -0.04 0.28 -0.75 4.58 4.19 1jcoA17 CYS 20 HB2 -0.01 0.20 -0.26 -0.04 2.97 2.86 1jcoA17 CYS 20 HB3 0.01 -0.26 0.17 -0.04 2.97 2.85 1jcoA17 ASN 21 H 0.01 0.05 0.09 -0.55 8.53 8.14 1jcoA17 ASN 21 HA -0.07 0.11 0.22 -0.75 4.76 4.27 1jcoA17 ASN 21 HB2 0.07 0.29 0.27 -0.04 2.88 3.48 1jcoA17 ASN 21 HB3 0.12 -0.10 -0.30 -0.04 2.79 2.47 1jcoA17 ASN 21 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1jcoA17 ASN 21 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73