============================================================================= 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 -2.249 19.801 35.835 -99.200 -91.000 TYR 19 0.840 -3.382 6.193 36.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pidA1 GLY 1 HA2 0.08 0.08 0.15 -0.51 4.01 3.81 1pidA1 GLY 1 HA3 0.02 -0.05 0.20 -0.51 4.01 3.66 1pidA1 ILE 2 H -0.08 0.18 0.10 -0.55 8.25 7.90 1pidA1 ILE 2 HA -0.53 0.11 0.35 -0.75 4.18 3.34 1pidA1 ILE 2 HB -0.61 0.08 0.12 -0.04 1.89 1.44 1pidA1 ILE 2 HG12 -0.24 0.02 -0.06 -0.04 1.49 1.16 1pidA1 ILE 2 HG13 -0.34 -0.05 -0.12 -0.04 1.21 0.66 1pidA1 ILE 2 HG23 -0.12 0.00 0.06 -0.04 0.93 0.83 1pidA1 ILE 2 HD13 -0.74 0.02 0.01 -0.04 0.88 0.13 1pidA1 VAL 3 H -0.08 0.11 -0.10 -0.55 8.24 7.62 1pidA1 VAL 3 HA -0.07 0.10 0.42 -0.75 4.13 3.83 1pidA1 VAL 3 HB -0.04 -0.00 0.07 -0.04 2.12 2.11 1pidA1 VAL 3 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 1pidA1 VAL 3 HG23 -0.05 0.01 0.02 -0.04 0.95 0.89 1pidA1 GLU 4 H -0.03 0.13 -0.25 -0.55 8.60 7.91 1pidA1 GLU 4 HA -0.01 0.01 0.41 -0.75 4.29 3.94 1pidA1 GLU 4 HB2 0.01 0.25 0.08 -0.04 2.09 2.39 1pidA1 GLU 4 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.94 1pidA1 GLU 4 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1pidA1 GLU 4 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.28 1pidA1 GLN 5 H -0.01 0.61 -0.13 -0.55 8.47 8.40 1pidA1 GLN 5 HA 0.02 0.06 0.47 -0.75 4.36 4.15 1pidA1 GLN 5 HB2 0.08 0.04 0.01 -0.04 2.15 2.25 1pidA1 GLN 5 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 1pidA1 GLN 5 HG2 0.16 -0.04 -0.09 -0.04 2.40 2.39 1pidA1 GLN 5 HG3 0.08 -0.01 -0.30 -0.04 2.39 2.12 1pidA1 GLN 5 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1pidA1 GLN 5 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 1pidA1 CYS 6 H -0.06 0.50 -0.11 -0.55 8.50 8.28 1pidA1 CYS 6 HA -0.01 0.10 0.66 -0.75 4.58 4.58 1pidA1 CYS 6 HB2 -0.10 0.10 0.06 -0.04 2.97 2.99 1pidA1 CYS 6 HB3 -0.05 -0.02 -0.01 -0.04 2.97 2.84 1pidA1 CYS 7 H -0.04 0.33 -0.00 -0.55 8.50 8.24 1pidA1 CYS 7 HA -0.02 0.16 0.85 -0.75 4.58 4.81 1pidA1 CYS 7 HB2 -0.03 -0.09 0.06 -0.04 2.97 2.86 1pidA1 CYS 7 HB3 -0.03 0.13 0.22 -0.04 2.97 3.26 1pidA1 ALA 8 H -0.02 0.26 0.16 -0.55 8.40 8.26 1pidA1 ALA 8 HA -0.01 0.01 0.48 -0.75 4.34 4.07 1pidA1 ALA 8 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 1pidA1 SER 9 H -0.00 0.23 -0.22 -0.55 8.46 7.91 1pidA1 SER 9 HA 0.00 0.09 0.70 -0.75 4.49 4.54 1pidA1 SER 9 HB2 0.01 -0.06 0.03 -0.04 3.95 3.89 1pidA1 SER 9 HB3 0.01 0.14 0.17 -0.04 3.93 4.21 1pidA1 VAL 10 H 0.01 0.09 0.17 -0.55 8.24 7.96 1pidA1 VAL 10 HA 0.00 0.30 0.95 -0.75 4.13 4.63 1pidA1 VAL 10 HB 0.01 -0.08 0.06 -0.04 2.12 2.07 1pidA1 VAL 10 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 1pidA1 VAL 10 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 1pidA1 CYS 11 H 0.01 0.31 0.20 -0.55 8.50 8.47 1pidA1 CYS 11 HA 0.04 0.09 0.81 -0.75 4.58 4.78 1pidA1 CYS 11 HB2 0.10 -0.09 -0.03 -0.04 2.97 2.90 1pidA1 CYS 11 HB3 0.06 0.13 -0.34 -0.04 2.97 2.77 1pidA1 SER 12 H 0.03 0.10 0.11 -0.55 8.46 8.16 1pidA1 SER 12 HA -0.02 0.21 0.61 -0.75 4.49 4.54 1pidA1 SER 12 HB2 -0.04 -0.01 0.19 -0.04 3.95 4.05 1pidA1 SER 12 HB3 0.02 0.13 0.12 -0.04 3.93 4.15 1pidA1 LEU 13 H -0.16 0.19 0.18 -0.55 8.37 8.02 1pidA1 LEU 13 HA -0.07 0.15 0.42 -0.75 4.35 4.09 1pidA1 LEU 13 HB2 -0.17 0.07 0.15 -0.04 1.64 1.64 1pidA1 LEU 13 HB3 -0.47 -0.05 0.17 -0.04 1.64 1.25 1pidA1 LEU 13 HG -0.25 -0.00 -0.16 -0.04 1.64 1.19 1pidA1 LEU 13 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1pidA1 LEU 13 HD23 -0.15 0.01 0.01 -0.04 0.89 0.72 1pidA1 TYR 14 H -0.29 0.07 -0.10 -0.55 8.29 7.42 1pidA1 TYR 14 HA 0.01 0.12 0.43 -0.75 4.56 4.37 1pidA1 TYR 14 HB2 0.01 -0.02 0.05 -0.04 3.06 3.06 1pidA1 TYR 14 HB3 0.00 0.07 0.04 -0.04 2.98 3.06 1pidA1 TYR 14 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 1pidA1 TYR 14 HE2 0.00 0.03 0.00 -0.04 6.85 6.85 1pidA1 GLN 15 H 0.09 0.02 -0.32 -0.55 8.47 7.71 1pidA1 GLN 15 HA 0.06 0.10 0.39 -0.75 4.36 4.16 1pidA1 GLN 15 HB2 0.08 -0.02 0.10 -0.04 2.15 2.26 1pidA1 GLN 15 HB3 0.11 0.08 -0.02 -0.04 2.02 2.15 1pidA1 GLN 15 HG2 0.04 0.07 0.03 -0.04 2.40 2.51 1pidA1 GLN 15 HG3 0.07 -0.09 0.02 -0.04 2.39 2.35 1pidA1 GLN 15 HE21 0.04 0.08 0.05 -0.04 6.97 7.11 1pidA1 GLN 15 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 1pidA1 LEU 16 H 0.08 0.42 -0.30 -0.55 8.37 8.03 1pidA1 LEU 16 HA 0.27 0.03 0.36 -0.75 4.35 4.26 1pidA1 LEU 16 HB2 0.05 0.08 0.05 -0.04 1.64 1.78 1pidA1 LEU 16 HB3 0.05 0.13 0.11 -0.04 1.64 1.89 1pidA1 LEU 16 HG 0.06 -0.03 -0.09 -0.04 1.64 1.54 1pidA1 LEU 16 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1pidA1 LEU 16 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1pidA1 GLU 17 H 0.09 0.33 -0.29 -0.55 8.60 8.19 1pidA1 GLU 17 HA 0.07 -0.01 0.38 -0.75 4.29 3.98 1pidA1 GLU 17 HB2 0.09 0.01 0.13 -0.04 2.09 2.28 1pidA1 GLU 17 HB3 0.08 0.16 0.08 -0.04 1.99 2.27 1pidA1 GLU 17 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 1pidA1 GLU 17 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 1pidA1 ASN 18 H 0.01 0.34 -0.45 -0.55 8.53 7.88 1pidA1 ASN 18 HA -0.07 0.04 0.41 -0.75 4.76 4.39 1pidA1 ASN 18 HB2 -0.26 0.27 0.12 -0.04 2.88 2.97 1pidA1 ASN 18 HB3 -0.28 -0.04 0.07 -0.04 2.79 2.50 1pidA1 ASN 18 HD21 -0.03 -0.07 -0.01 -0.04 7.03 6.89 1pidA1 ASN 18 HD22 -0.08 0.00 0.05 -0.04 7.74 7.68 1pidA1 TYR 19 H 0.08 0.46 -0.38 -0.55 8.29 7.90 1pidA1 TYR 19 HA 0.01 0.10 0.66 -0.75 4.56 4.57 1pidA1 TYR 19 HB2 0.01 0.17 0.09 -0.04 3.06 3.28 1pidA1 TYR 19 HB3 0.01 -0.10 0.12 -0.04 2.98 2.96 1pidA1 TYR 19 HD2 0.01 0.07 0.07 -0.04 7.15 7.25 1pidA1 TYR 19 HE2 0.01 -0.04 -0.13 -0.04 6.85 6.64 1pidA1 CYS 20 H 0.05 0.40 -0.27 -0.55 8.50 8.13 1pidA1 CYS 20 HA 0.06 0.04 0.56 -0.75 4.58 4.48 1pidA1 CYS 20 HB2 0.03 0.17 0.09 -0.04 2.97 3.21 1pidA1 CYS 20 HB3 0.03 -0.12 0.03 -0.04 2.97 2.87 1pidA1 ASN 21 H 0.03 0.10 0.07 -0.55 8.53 8.17 1pidA1 ASN 21 HA 0.01 0.16 0.24 -0.75 4.76 4.42 1pidA1 ASN 21 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1pidA1 ASN 21 HB3 0.01 0.01 0.07 -0.04 2.79 2.84 1pidA1 ASN 21 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1pidA1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73