============================================================================= 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 -21.373 6.819 3.694 -99.200 -91.000 TYR 19 0.840 -11.639 14.737 8.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tciA1 GLY 1 HA2 0.01 -0.06 0.19 -0.51 4.01 3.65 2tciA1 GLY 1 HA3 0.06 0.09 0.16 -0.51 4.01 3.80 2tciA1 ILE 2 H -0.12 0.27 0.12 -0.55 8.25 7.98 2tciA1 ILE 2 HA -0.24 0.11 0.45 -0.75 4.18 3.74 2tciA1 ILE 2 HB -1.21 0.08 0.10 -0.04 1.89 0.81 2tciA1 ILE 2 HG12 -0.28 -0.02 -0.12 -0.04 1.49 1.03 2tciA1 ILE 2 HG13 -0.59 -0.01 0.04 -0.04 1.21 0.62 2tciA1 ILE 2 HG23 -0.23 0.02 0.02 -0.04 0.93 0.69 2tciA1 ILE 2 HD13 -0.51 0.02 -0.01 -0.04 0.88 0.34 2tciA1 VAL 3 H -0.09 0.14 -0.06 -0.55 8.24 7.68 2tciA1 VAL 3 HA -0.06 0.12 0.38 -0.75 4.13 3.81 2tciA1 VAL 3 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 2tciA1 VAL 3 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2tciA1 VAL 3 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.87 2tciA1 GLU 4 H -0.02 0.06 -0.32 -0.55 8.60 7.78 2tciA1 GLU 4 HA -0.01 0.09 0.46 -0.75 4.29 4.08 2tciA1 GLU 4 HB2 0.01 0.04 0.00 -0.04 2.09 2.09 2tciA1 GLU 4 HB3 -0.00 -0.00 0.05 -0.04 1.99 2.00 2tciA1 GLU 4 HG2 -0.00 -0.16 0.04 -0.04 2.34 2.18 2tciA1 GLU 4 HG3 0.01 0.19 0.11 -0.04 2.34 2.62 2tciA1 GLN 5 H 0.01 0.61 -0.11 -0.55 8.47 8.43 2tciA1 GLN 5 HA 0.03 0.01 0.40 -0.75 4.36 4.05 2tciA1 GLN 5 HB2 0.08 0.12 0.14 -0.04 2.15 2.44 2tciA1 GLN 5 HB3 0.07 -0.02 0.09 -0.04 2.02 2.12 2tciA1 GLN 5 HG2 0.07 0.00 -0.09 -0.04 2.40 2.35 2tciA1 GLN 5 HG3 0.07 -0.04 0.02 -0.04 2.39 2.40 2tciA1 GLN 5 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.96 2tciA1 GLN 5 HE22 0.08 -0.01 -0.04 -0.04 7.69 7.67 2tciA1 CYS 6 H -0.02 0.71 -0.07 -0.55 8.50 8.57 2tciA1 CYS 6 HA 0.01 0.49 1.06 -0.75 4.58 5.39 2tciA1 CYS 6 HB2 -0.05 0.05 0.05 -0.04 2.97 2.99 2tciA1 CYS 6 HB3 -0.01 -0.10 0.18 -0.04 2.97 3.01 2tciA1 CYS 7 H -0.01 0.27 -0.17 -0.55 8.50 8.04 2tciA1 CYS 7 HA -0.01 0.16 0.82 -0.75 4.58 4.80 2tciA1 CYS 7 HB2 -0.01 0.16 0.15 -0.04 2.97 3.22 2tciA1 CYS 7 HB3 -0.01 -0.06 0.03 -0.04 2.97 2.89 2tciA1 THR 8 H -0.00 0.19 0.01 -0.55 8.28 7.93 2tciA1 THR 8 HA 0.00 0.10 0.61 -0.75 4.39 4.35 2tciA1 THR 8 HB 0.00 0.07 0.10 -0.04 4.32 4.45 2tciA1 THR 8 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 2tciA1 SER 9 H 0.01 0.18 -0.15 -0.55 8.46 7.95 2tciA1 SER 9 HA 0.01 0.14 0.81 -0.75 4.49 4.69 2tciA1 SER 9 HB2 0.01 -0.04 0.05 -0.04 3.95 3.94 2tciA1 SER 9 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.76 2tciA1 ILE 10 H 0.01 0.09 0.08 -0.55 8.25 7.89 2tciA1 ILE 10 HA 0.01 0.06 0.48 -0.75 4.18 3.98 2tciA1 ILE 10 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 2tciA1 ILE 10 HG12 0.01 0.05 -0.00 -0.04 1.49 1.51 2tciA1 ILE 10 HG13 0.01 -0.03 0.03 -0.04 1.21 1.18 2tciA1 ILE 10 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2tciA1 ILE 10 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 2tciA1 CYS 11 H 0.02 0.21 0.26 -0.55 8.50 8.45 2tciA1 CYS 11 HA 0.05 0.10 0.81 -0.75 4.58 4.78 2tciA1 CYS 11 HB2 0.03 0.02 0.16 -0.04 2.97 3.15 2tciA1 CYS 11 HB3 0.07 -0.04 -0.02 -0.04 2.97 2.95 2tciA1 SER 12 H 0.07 0.10 0.17 -0.55 8.46 8.25 2tciA1 SER 12 HA 0.04 0.23 0.61 -0.75 4.49 4.62 2tciA1 SER 12 HB2 0.21 0.01 0.18 -0.04 3.95 4.30 2tciA1 SER 12 HB3 0.12 0.16 0.12 -0.04 3.93 4.28 2tciA1 LEU 13 H -0.11 0.21 0.19 -0.55 8.37 8.12 2tciA1 LEU 13 HA -0.09 0.13 0.43 -0.75 4.35 4.07 2tciA1 LEU 13 HB2 -0.15 0.07 0.11 -0.04 1.64 1.62 2tciA1 LEU 13 HB3 -0.17 0.02 0.16 -0.04 1.64 1.61 2tciA1 LEU 13 HG -0.89 -0.06 -0.02 -0.04 1.64 0.62 2tciA1 LEU 13 HD13 -0.33 0.01 -0.17 -0.04 0.93 0.40 2tciA1 LEU 13 HD23 -0.17 0.02 0.01 -0.04 0.89 0.71 2tciA1 TYR 14 H -0.18 0.02 -0.19 -0.55 8.29 7.38 2tciA1 TYR 14 HA 0.00 0.14 0.47 -0.75 4.56 4.41 2tciA1 TYR 14 HB2 0.00 -0.04 0.04 -0.04 3.06 3.03 2tciA1 TYR 14 HB3 -0.00 0.09 0.01 -0.04 2.98 3.03 2tciA1 TYR 14 HD2 0.00 0.00 0.04 -0.04 7.15 7.16 2tciA1 TYR 14 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 2tciA1 GLN 15 H 0.10 0.05 -0.26 -0.55 8.47 7.82 2tciA1 GLN 15 HA 0.04 0.14 0.51 -0.75 4.36 4.29 2tciA1 GLN 15 HB2 0.09 -0.03 0.14 -0.04 2.15 2.31 2tciA1 GLN 15 HB3 0.11 0.08 -0.04 -0.04 2.02 2.13 2tciA1 GLN 15 HG2 0.05 0.07 0.03 -0.04 2.40 2.51 2tciA1 GLN 15 HG3 0.08 -0.08 0.00 -0.04 2.39 2.35 2tciA1 GLN 15 HE21 0.05 0.11 0.01 -0.04 6.97 7.10 2tciA1 GLN 15 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 2tciA1 LEU 16 H 0.06 0.35 -0.20 -0.55 8.37 8.04 2tciA1 LEU 16 HA 0.34 0.06 0.38 -0.75 4.35 4.37 2tciA1 LEU 16 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 2tciA1 LEU 16 HB3 0.05 0.00 -0.05 -0.04 1.64 1.60 2tciA1 LEU 16 HG 0.04 -0.01 -0.01 -0.04 1.64 1.61 2tciA1 LEU 16 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2tciA1 LEU 16 HD23 0.01 0.03 -0.15 -0.04 0.89 0.74 2tciA1 GLU 17 H -0.00 0.36 -0.33 -0.55 8.60 8.08 2tciA1 GLU 17 HA 0.01 0.01 0.35 -0.75 4.29 3.90 2tciA1 GLU 17 HB2 -0.00 0.15 0.11 -0.04 2.09 2.31 2tciA1 GLU 17 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 2tciA1 GLU 17 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 2tciA1 GLU 17 HG3 -0.07 0.16 0.06 -0.04 2.34 2.45 2tciA1 ASN 18 H -0.11 0.28 -0.52 -0.55 8.53 7.64 2tciA1 ASN 18 HA -0.13 0.02 0.35 -0.75 4.76 4.25 2tciA1 ASN 18 HB2 -0.67 0.08 0.03 -0.04 2.88 2.28 2tciA1 ASN 18 HB3 -0.29 -0.05 0.10 -0.04 2.79 2.52 2tciA1 ASN 18 HD21 -0.06 -0.10 0.07 -0.04 7.03 6.90 2tciA1 ASN 18 HD22 -0.19 -0.01 0.07 -0.04 7.74 7.57 2tciA1 TYR 19 H -0.01 0.47 -0.40 -0.55 8.29 7.80 2tciA1 TYR 19 HA 0.00 0.15 0.74 -0.75 4.56 4.70 2tciA1 TYR 19 HB2 -0.00 0.11 0.09 -0.04 3.06 3.22 2tciA1 TYR 19 HB3 -0.00 -0.08 0.14 -0.04 2.98 3.00 2tciA1 TYR 19 HD2 -0.00 0.03 0.04 -0.04 7.15 7.17 2tciA1 TYR 19 HE2 0.00 -0.03 -0.11 -0.04 6.85 6.68 2tciA1 CYS 20 H 0.03 0.42 -0.26 -0.55 8.50 8.14 2tciA1 CYS 20 HA 0.05 0.05 0.53 -0.75 4.58 4.45 2tciA1 CYS 20 HB2 0.01 0.12 0.07 -0.04 2.97 3.13 2tciA1 CYS 20 HB3 0.01 -0.15 0.10 -0.04 2.97 2.90 2tciA1 ASN 21 H 0.02 0.07 0.07 -0.55 8.53 8.14 2tciA1 ASN 21 HA 0.02 0.19 0.33 -0.75 4.76 4.54 2tciA1 ASN 21 HB2 0.01 -0.03 0.12 -0.04 2.88 2.94 2tciA1 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 2tciA1 ASN 21 HD21 0.01 0.00 0.01 -0.04 7.03 7.02 2tciA1 ASN 21 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72