============================================================================= 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 4.741 -6.092 9.347 -99.200 -91.000 TYR 19 0.840 -3.316 0.358 4.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a7fA10 GLY 1 HA2 0.01 -0.08 0.16 -0.51 4.01 3.59 1a7fA10 GLY 1 HA3 0.01 -0.04 0.11 -0.51 4.01 3.59 1a7fA10 ILE 2 H 0.03 -0.17 0.03 -0.55 8.25 7.59 1a7fA10 ILE 2 HA 0.05 0.13 0.42 -0.75 4.18 4.02 1a7fA10 ILE 2 HB 0.03 0.26 -0.35 -0.04 1.89 1.79 1a7fA10 ILE 2 HG12 0.42 -0.05 -0.09 -0.04 1.49 1.73 1a7fA10 ILE 2 HG13 0.13 0.01 0.09 -0.04 1.21 1.41 1a7fA10 ILE 2 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 1a7fA10 ILE 2 HD13 -0.07 0.02 -0.02 -0.04 0.88 0.77 1a7fA10 VAL 3 H 0.05 0.10 0.15 -0.55 8.24 8.00 1a7fA10 VAL 3 HA 0.03 0.26 0.72 -0.75 4.13 4.39 1a7fA10 VAL 3 HB 0.04 -0.10 0.19 -0.04 2.12 2.21 1a7fA10 VAL 3 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 1a7fA10 VAL 3 HG23 0.11 0.04 -0.02 -0.04 0.95 1.04 1a7fA10 GLU 4 H 0.02 0.11 0.14 -0.55 8.60 8.33 1a7fA10 GLU 4 HA 0.01 0.10 0.38 -0.75 4.29 4.02 1a7fA10 GLU 4 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 1a7fA10 GLU 4 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 1a7fA10 GLU 4 HG2 0.01 0.06 0.05 -0.04 2.34 2.43 1a7fA10 GLU 4 HG3 0.02 -0.07 0.09 -0.04 2.34 2.33 1a7fA10 GLN 5 H 0.02 -0.16 -0.78 -0.55 8.47 7.00 1a7fA10 GLN 5 HA 0.02 0.08 0.28 -0.75 4.36 3.99 1a7fA10 GLN 5 HB2 0.02 -0.15 -0.18 -0.04 2.15 1.80 1a7fA10 GLN 5 HB3 0.03 0.06 -0.11 -0.04 2.02 1.95 1a7fA10 GLN 5 HG2 0.03 0.05 -0.13 -0.04 2.40 2.31 1a7fA10 GLN 5 HG3 0.04 0.01 -0.15 -0.04 2.39 2.24 1a7fA10 GLN 5 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1a7fA10 GLN 5 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1a7fA10 CYS 6 H 0.02 0.26 -0.26 -0.55 8.50 7.97 1a7fA10 CYS 6 HA 0.02 0.14 0.78 -0.75 4.58 4.77 1a7fA10 CYS 6 HB2 0.03 0.01 -0.01 -0.04 2.97 2.96 1a7fA10 CYS 6 HB3 0.02 0.01 0.01 -0.04 2.97 2.97 1a7fA10 CYS 7 H 0.01 0.21 -0.37 -0.55 8.50 7.80 1a7fA10 CYS 7 HA -0.00 0.07 0.42 -0.75 4.58 4.32 1a7fA10 CYS 7 HB2 0.01 -0.05 0.10 -0.04 2.97 2.99 1a7fA10 CYS 7 HB3 0.01 -0.00 -0.06 -0.04 2.97 2.87 1a7fA10 THR 8 H 0.01 0.03 -0.14 -0.55 8.28 7.63 1a7fA10 THR 8 HA 0.00 0.14 0.62 -0.75 4.39 4.40 1a7fA10 THR 8 HB 0.01 -0.01 -0.00 -0.04 4.32 4.27 1a7fA10 THR 8 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 1a7fA10 SER 9 H 0.01 -0.11 -0.24 -0.55 8.46 7.57 1a7fA10 SER 9 HA 0.00 0.16 0.65 -0.75 4.49 4.55 1a7fA10 SER 9 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 1a7fA10 SER 9 HB3 0.01 -0.03 0.09 -0.04 3.93 3.95 1a7fA10 ILE 10 H 0.01 0.11 0.06 -0.55 8.25 7.88 1a7fA10 ILE 10 HA 0.01 0.24 0.93 -0.75 4.18 4.60 1a7fA10 ILE 10 HB 0.00 -0.06 0.20 -0.04 1.89 2.00 1a7fA10 ILE 10 HG12 -0.00 0.11 -0.15 -0.04 1.49 1.41 1a7fA10 ILE 10 HG13 0.00 -0.09 -0.11 -0.04 1.21 0.98 1a7fA10 ILE 10 HG23 0.00 0.03 -0.01 -0.04 0.93 0.91 1a7fA10 ILE 10 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.83 1a7fA10 CYS 11 H 0.02 0.24 0.03 -0.55 8.50 8.23 1a7fA10 CYS 11 HA 0.05 0.10 0.51 -0.75 4.58 4.48 1a7fA10 CYS 11 HB2 0.05 0.06 0.07 -0.04 2.97 3.10 1a7fA10 CYS 11 HB3 0.13 0.01 0.09 -0.04 2.97 3.16 1a7fA10 SER 12 H 0.16 0.09 0.16 -0.55 8.46 8.33 1a7fA10 SER 12 HA 0.05 0.23 0.72 -0.75 4.49 4.73 1a7fA10 SER 12 HB2 0.04 -0.11 0.07 -0.04 3.95 3.90 1a7fA10 SER 12 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 1a7fA10 LEU 13 H 0.07 0.23 0.16 -0.55 8.37 8.28 1a7fA10 LEU 13 HA 0.03 0.09 0.36 -0.75 4.35 4.08 1a7fA10 LEU 13 HB2 0.02 0.07 0.12 -0.04 1.64 1.82 1a7fA10 LEU 13 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1a7fA10 LEU 13 HG 0.03 -0.04 -0.09 -0.04 1.64 1.50 1a7fA10 LEU 13 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 1a7fA10 LEU 13 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 1a7fA10 TYR 14 H 0.31 0.03 -0.52 -0.55 8.29 7.56 1a7fA10 TYR 14 HA 0.01 0.08 0.32 -0.75 4.56 4.21 1a7fA10 TYR 14 HB2 0.01 0.06 0.06 -0.04 3.06 3.15 1a7fA10 TYR 14 HB3 0.00 -0.04 0.06 -0.04 2.98 2.96 1a7fA10 TYR 14 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.02 1a7fA10 TYR 14 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 1a7fA10 GLN 15 H -0.02 0.35 -0.39 -0.55 8.47 7.86 1a7fA10 GLN 15 HA -0.48 0.15 0.59 -0.75 4.36 3.85 1a7fA10 GLN 15 HB2 -0.15 0.05 0.04 -0.04 2.15 2.04 1a7fA10 GLN 15 HB3 -0.41 -0.04 0.06 -0.04 2.02 1.59 1a7fA10 GLN 15 HG2 0.00 0.24 0.12 -0.04 2.40 2.73 1a7fA10 GLN 15 HG3 -0.07 0.04 -0.09 -0.04 2.39 2.23 1a7fA10 GLN 15 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.89 1a7fA10 GLN 15 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.57 1a7fA10 LEU 16 H -0.07 0.16 -0.04 -0.55 8.37 7.87 1a7fA10 LEU 16 HA -0.21 0.09 0.38 -0.75 4.35 3.85 1a7fA10 LEU 16 HB2 -0.09 0.02 0.13 -0.04 1.64 1.66 1a7fA10 LEU 16 HB3 -0.18 -0.01 0.03 -0.04 1.64 1.45 1a7fA10 LEU 16 HG -0.24 -0.02 -0.01 -0.04 1.64 1.32 1a7fA10 LEU 16 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 1a7fA10 LEU 16 HD23 -0.76 0.00 0.01 -0.04 0.89 0.10 1a7fA10 GLU 17 H -0.02 0.29 -0.67 -0.55 8.60 7.66 1a7fA10 GLU 17 HA 0.03 -0.00 0.36 -0.75 4.29 3.93 1a7fA10 GLU 17 HB2 0.01 0.26 0.05 -0.04 2.09 2.37 1a7fA10 GLU 17 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 1a7fA10 GLU 17 HG2 0.03 0.01 -0.05 -0.04 2.34 2.28 1a7fA10 GLU 17 HG3 0.05 -0.06 -0.05 -0.04 2.34 2.23 1a7fA10 ASN 18 H 0.08 0.43 -0.64 -0.55 8.53 7.86 1a7fA10 ASN 18 HA 0.02 0.09 0.62 -0.75 4.76 4.74 1a7fA10 ASN 18 HB2 0.04 0.14 0.12 -0.04 2.88 3.14 1a7fA10 ASN 18 HB3 -0.03 -0.04 0.20 -0.04 2.79 2.88 1a7fA10 ASN 18 HD21 -0.09 0.09 0.14 -0.04 7.03 7.12 1a7fA10 ASN 18 HD22 -0.09 -0.04 0.04 -0.04 7.74 7.61 1a7fA10 TYR 19 H 0.20 0.31 -0.56 -0.55 8.29 7.70 1a7fA10 TYR 19 HA -0.02 0.19 0.85 -0.75 4.56 4.82 1a7fA10 TYR 19 HB2 -0.02 0.29 0.15 -0.04 3.06 3.44 1a7fA10 TYR 19 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.90 1a7fA10 TYR 19 HD2 -0.02 -0.03 -0.13 -0.04 7.15 6.92 1a7fA10 TYR 19 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.71 1a7fA10 CYS 20 H 0.09 0.19 -0.02 -0.55 8.50 8.21 1a7fA10 CYS 20 HA 0.04 0.11 0.47 -0.75 4.58 4.45 1a7fA10 CYS 20 HB2 0.03 0.06 0.05 -0.04 2.97 3.07 1a7fA10 CYS 20 HB3 0.02 -0.01 0.12 -0.04 2.97 3.07 1a7fA10 ASN 21 H -0.00 0.07 -0.80 -0.55 8.53 7.25 1a7fA10 ASN 21 HA -0.01 0.09 0.23 -0.75 4.76 4.32 1a7fA10 ASN 21 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.81 1a7fA10 ASN 21 HB3 -0.02 -0.02 -0.04 -0.04 2.79 2.67 1a7fA10 ASN 21 HD21 -0.05 -0.10 0.02 -0.04 7.03 6.85 1a7fA10 ASN 21 HD22 -0.12 0.14 0.10 -0.04 7.74 7.82