============================================================================= 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 -21.359 6.826 3.669 -99.200 -91.000 TYR 19 0.840 -11.551 14.598 8.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mthA1 GLY 1 HA2 0.03 0.00 0.20 -0.51 4.01 3.73 3mthA1 GLY 1 HA3 0.06 0.06 0.15 -0.51 4.01 3.77 3mthA1 ILE 2 H -0.21 0.21 0.10 -0.55 8.25 7.80 3mthA1 ILE 2 HA -0.36 0.09 0.46 -0.75 4.18 3.62 3mthA1 ILE 2 HB -1.57 0.06 0.09 -0.04 1.89 0.43 3mthA1 ILE 2 HG12 -0.27 -0.01 -0.09 -0.04 1.49 1.08 3mthA1 ILE 2 HG13 -0.50 -0.02 0.07 -0.04 1.21 0.72 3mthA1 ILE 2 HG23 -0.27 0.02 0.03 -0.04 0.93 0.67 3mthA1 ILE 2 HD13 -0.34 0.01 0.00 -0.04 0.88 0.52 3mthA1 VAL 3 H -0.11 0.16 -0.13 -0.55 8.24 7.61 3mthA1 VAL 3 HA -0.06 0.08 0.46 -0.75 4.13 3.86 3mthA1 VAL 3 HB -0.04 0.02 0.11 -0.04 2.12 2.17 3mthA1 VAL 3 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.87 3mthA1 VAL 3 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 3mthA1 GLU 4 H -0.02 0.18 -0.10 -0.55 8.60 8.11 3mthA1 GLU 4 HA -0.01 0.04 0.38 -0.75 4.29 3.94 3mthA1 GLU 4 HB2 0.01 0.06 -0.02 -0.04 2.09 2.10 3mthA1 GLU 4 HB3 0.00 0.01 0.11 -0.04 1.99 2.06 3mthA1 GLU 4 HG2 0.00 0.02 0.03 -0.04 2.34 2.36 3mthA1 GLU 4 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 3mthA1 GLN 5 H 0.01 0.25 -0.35 -0.55 8.47 7.83 3mthA1 GLN 5 HA 0.03 0.07 0.62 -0.75 4.36 4.33 3mthA1 GLN 5 HB2 0.08 0.05 0.01 -0.04 2.15 2.26 3mthA1 GLN 5 HB3 0.08 -0.05 0.01 -0.04 2.02 2.02 3mthA1 GLN 5 HG2 0.05 0.33 0.10 -0.04 2.40 2.84 3mthA1 GLN 5 HG3 0.12 -0.03 -0.01 -0.04 2.39 2.42 3mthA1 GLN 5 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 3mthA1 GLN 5 HE22 0.04 0.05 -0.01 -0.04 7.69 7.73 3mthA1 CYS 6 H -0.02 0.63 0.09 -0.55 8.50 8.65 3mthA1 CYS 6 HA 0.02 0.29 0.97 -0.75 4.58 5.11 3mthA1 CYS 6 HB2 -0.05 0.11 0.12 -0.04 2.97 3.10 3mthA1 CYS 6 HB3 -0.00 -0.08 0.18 -0.04 2.97 3.03 3mthA1 CYS 7 H -0.01 0.23 -0.05 -0.55 8.50 8.12 3mthA1 CYS 7 HA -0.01 0.15 0.78 -0.75 4.58 4.74 3mthA1 CYS 7 HB2 -0.01 0.08 0.08 -0.04 2.97 3.07 3mthA1 CYS 7 HB3 -0.01 -0.05 -0.05 -0.04 2.97 2.81 3mthA1 THR 8 H -0.00 0.22 -0.02 -0.55 8.28 7.93 3mthA1 THR 8 HA 0.00 0.07 0.54 -0.75 4.39 4.25 3mthA1 THR 8 HB 0.00 0.15 0.20 -0.04 4.32 4.63 3mthA1 THR 8 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 3mthA1 SER 9 H 0.01 0.18 -0.27 -0.55 8.46 7.83 3mthA1 SER 9 HA 0.01 0.18 0.86 -0.75 4.49 4.78 3mthA1 SER 9 HB2 0.02 0.12 -0.05 -0.04 3.95 4.00 3mthA1 SER 9 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 3mthA1 ILE 10 H 0.01 0.08 0.08 -0.55 8.25 7.88 3mthA1 ILE 10 HA 0.01 0.17 0.53 -0.75 4.18 4.14 3mthA1 ILE 10 HB 0.01 0.04 0.06 -0.04 1.89 1.96 3mthA1 ILE 10 HG12 0.02 -0.02 0.07 -0.04 1.49 1.52 3mthA1 ILE 10 HG13 0.02 -0.04 -0.07 -0.04 1.21 1.08 3mthA1 ILE 10 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 3mthA1 ILE 10 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 3mthA1 CYS 11 H 0.02 0.24 0.26 -0.55 8.50 8.48 3mthA1 CYS 11 HA 0.05 0.09 0.71 -0.75 4.58 4.68 3mthA1 CYS 11 HB2 0.04 0.02 0.16 -0.04 2.97 3.15 3mthA1 CYS 11 HB3 0.07 -0.03 -0.03 -0.04 2.97 2.94 3mthA1 SER 12 H 0.06 0.10 0.18 -0.55 8.46 8.26 3mthA1 SER 12 HA 0.02 0.21 0.60 -0.75 4.49 4.57 3mthA1 SER 12 HB2 0.16 0.02 0.18 -0.04 3.95 4.27 3mthA1 SER 12 HB3 0.11 0.16 0.13 -0.04 3.93 4.29 3mthA1 LEU 13 H -0.15 0.22 0.18 -0.55 8.37 8.07 3mthA1 LEU 13 HA -0.12 0.12 0.42 -0.75 4.35 4.02 3mthA1 LEU 13 HB2 -0.20 0.06 0.15 -0.04 1.64 1.61 3mthA1 LEU 13 HB3 -0.62 -0.04 0.14 -0.04 1.64 1.09 3mthA1 LEU 13 HG -0.19 0.01 0.03 -0.04 1.64 1.46 3mthA1 LEU 13 HD13 -0.14 0.02 0.02 -0.04 0.93 0.78 3mthA1 LEU 13 HD23 -0.46 0.01 -0.16 -0.04 0.89 0.24 3mthA1 TYR 14 H -0.35 0.04 -0.18 -0.55 8.29 7.24 3mthA1 TYR 14 HA -0.01 0.13 0.45 -0.75 4.56 4.39 3mthA1 TYR 14 HB2 -0.00 -0.03 0.01 -0.04 3.06 3.00 3mthA1 TYR 14 HB3 -0.01 0.08 0.01 -0.04 2.98 3.02 3mthA1 TYR 14 HD2 -0.00 0.01 0.03 -0.04 7.15 7.15 3mthA1 TYR 14 HE2 0.00 0.04 0.01 -0.04 6.85 6.85 3mthA1 GLN 15 H 0.09 0.03 -0.26 -0.55 8.47 7.78 3mthA1 GLN 15 HA 0.02 0.13 0.51 -0.75 4.36 4.26 3mthA1 GLN 15 HB2 0.07 0.01 0.13 -0.04 2.15 2.33 3mthA1 GLN 15 HB3 0.08 0.07 -0.02 -0.04 2.02 2.11 3mthA1 GLN 15 HG2 0.04 0.07 0.03 -0.04 2.40 2.50 3mthA1 GLN 15 HG3 0.08 -0.10 0.03 -0.04 2.39 2.36 3mthA1 GLN 15 HE21 0.05 0.10 -0.02 -0.04 6.97 7.06 3mthA1 GLN 15 HE22 0.05 0.00 -0.01 -0.04 7.69 7.70 3mthA1 LEU 16 H 0.03 0.47 -0.15 -0.55 8.37 8.18 3mthA1 LEU 16 HA 0.27 0.05 0.38 -0.75 4.35 4.29 3mthA1 LEU 16 HB2 0.01 0.03 0.10 -0.04 1.64 1.73 3mthA1 LEU 16 HB3 0.05 -0.01 -0.06 -0.04 1.64 1.58 3mthA1 LEU 16 HG 0.04 -0.01 -0.02 -0.04 1.64 1.61 3mthA1 LEU 16 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 3mthA1 LEU 16 HD23 0.01 0.04 -0.18 -0.04 0.89 0.71 3mthA1 GLU 17 H -0.02 0.37 -0.34 -0.55 8.60 8.07 3mthA1 GLU 17 HA -0.00 -0.00 0.37 -0.75 4.29 3.90 3mthA1 GLU 17 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 3mthA1 GLU 17 HB3 -0.01 0.05 -0.19 -0.04 1.99 1.81 3mthA1 GLU 17 HG2 0.00 -0.01 0.00 -0.04 2.34 2.29 3mthA1 GLU 17 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 3mthA1 ASN 18 H -0.13 0.32 -0.50 -0.55 8.53 7.68 3mthA1 ASN 18 HA -0.12 0.04 0.42 -0.75 4.76 4.34 3mthA1 ASN 18 HB2 -0.63 0.06 0.05 -0.04 2.88 2.31 3mthA1 ASN 18 HB3 -0.27 -0.04 0.10 -0.04 2.79 2.54 3mthA1 ASN 18 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.97 3mthA1 ASN 18 HD22 -0.07 -0.05 -0.07 -0.04 7.74 7.51 3mthA1 TYR 19 H -0.05 0.39 -0.27 -0.55 8.29 7.81 3mthA1 TYR 19 HA 0.00 0.13 0.61 -0.75 4.56 4.55 3mthA1 TYR 19 HB2 -0.00 0.09 0.09 -0.04 3.06 3.19 3mthA1 TYR 19 HB3 -0.00 -0.06 0.13 -0.04 2.98 3.00 3mthA1 TYR 19 HD2 -0.00 0.04 0.02 -0.04 7.15 7.17 3mthA1 TYR 19 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 3mthA1 CYS 20 H 0.03 0.31 -0.37 -0.55 8.50 7.93 3mthA1 CYS 20 HA 0.05 0.04 0.43 -0.75 4.58 4.34 3mthA1 CYS 20 HB2 0.01 0.11 0.02 -0.04 2.97 3.07 3mthA1 CYS 20 HB3 0.02 -0.16 0.10 -0.04 2.97 2.88 3mthA1 ASN 21 H 0.02 0.08 0.06 -0.55 8.53 8.14 3mthA1 ASN 21 HA 0.02 0.23 0.46 -0.75 4.76 4.71 3mthA1 ASN 21 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 3mthA1 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 3mthA1 ASN 21 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3mthA1 ASN 21 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72