============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 8 0.900 -1.093 12.671 -17.185 -99.200 -91.000 TYR 14 0.840 16.096 18.527 -5.082 -99.200 -91.000 TYR 19 0.840 2.711 19.529 -6.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rweA1 GLY 1 HA2 0.05 0.05 0.19 -0.51 4.01 3.79 1rweA1 GLY 1 HA3 -0.04 -0.05 0.17 -0.51 4.01 3.59 1rweA1 ILE 2 H -0.32 0.18 0.10 -0.55 8.25 7.66 1rweA1 ILE 2 HA -0.40 0.11 0.36 -0.75 4.18 3.50 1rweA1 ILE 2 HB -1.57 0.08 0.12 -0.04 1.89 0.47 1rweA1 ILE 2 HG12 -0.29 -0.04 -0.13 -0.04 1.49 0.99 1rweA1 ILE 2 HG13 -0.53 0.02 0.05 -0.04 1.21 0.71 1rweA1 ILE 2 HG23 -0.30 0.01 -0.00 -0.04 0.93 0.60 1rweA1 ILE 2 HD13 -0.30 0.02 -0.00 -0.04 0.88 0.55 1rweA1 VAL 3 H -0.19 0.10 -0.22 -0.55 8.24 7.38 1rweA1 VAL 3 HA -0.19 0.09 0.41 -0.75 4.13 3.69 1rweA1 VAL 3 HB -0.19 0.00 0.06 -0.04 2.12 1.95 1rweA1 VAL 3 HG13 -0.38 0.02 -0.12 -0.04 0.97 0.45 1rweA1 VAL 3 HG23 -0.12 0.01 0.02 -0.04 0.95 0.82 1rweA1 GLU 4 H -0.18 0.21 -0.16 -0.55 8.60 7.93 1rweA1 GLU 4 HA -0.37 0.02 0.46 -0.75 4.29 3.65 1rweA1 GLU 4 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1rweA1 GLU 4 HB3 -0.03 0.18 0.08 -0.04 1.99 2.18 1rweA1 GLU 4 HG2 0.04 0.01 -0.03 -0.04 2.34 2.33 1rweA1 GLU 4 HG3 0.04 0.03 -0.22 -0.04 2.34 2.14 1rweA1 GLN 5 H -0.05 0.36 -0.23 -0.55 8.47 8.01 1rweA1 GLN 5 HA 0.03 0.10 0.49 -0.75 4.36 4.22 1rweA1 GLN 5 HB2 0.09 0.08 0.05 -0.04 2.15 2.32 1rweA1 GLN 5 HB3 0.09 -0.04 -0.14 -0.04 2.02 1.90 1rweA1 GLN 5 HG2 0.11 0.00 -0.05 -0.04 2.40 2.41 1rweA1 GLN 5 HG3 0.06 -0.03 -0.03 -0.04 2.39 2.35 1rweA1 GLN 5 HE21 0.03 -0.01 -0.09 -0.04 6.97 6.86 1rweA1 GLN 5 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 1rweA1 CYS 6 H -0.06 0.58 -0.03 -0.55 8.50 8.45 1rweA1 CYS 6 HA 0.01 0.17 0.88 -0.75 4.58 4.89 1rweA1 CYS 6 HB2 -0.06 0.06 0.03 -0.04 2.97 2.96 1rweA1 CYS 6 HB3 -0.01 -0.05 0.09 -0.04 2.97 2.95 1rweA1 CYS 7 H -0.08 0.28 0.08 -0.55 8.50 8.23 1rweA1 CYS 7 HA 0.01 0.16 0.94 -0.75 4.58 4.93 1rweA1 CYS 7 HB2 -0.05 -0.07 0.05 -0.04 2.97 2.86 1rweA1 CYS 7 HB3 -0.13 0.12 0.26 -0.04 2.97 3.17 1rweA1 HIS 8 H -0.05 0.37 0.21 -0.55 8.41 8.40 1rweA1 HIS 8 HA -0.00 0.03 0.51 -0.75 4.63 4.41 1rweA1 HIS 8 HB2 -0.00 0.19 0.22 -0.04 3.26 3.64 1rweA1 HIS 8 HB3 0.00 -0.04 0.08 -0.04 3.20 3.19 1rweA1 HIS 8 HD2 -0.01 0.01 -0.18 -0.04 6.97 6.75 1rweA1 HIS 8 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1rweA1 SER 9 H 0.06 0.09 -0.38 -0.55 8.46 7.68 1rweA1 SER 9 HA 0.04 0.11 0.67 -0.75 4.49 4.55 1rweA1 SER 9 HB2 0.04 0.14 0.02 -0.04 3.95 4.11 1rweA1 SER 9 HB3 0.04 -0.10 0.12 -0.04 3.93 3.94 1rweA1 ILE 10 H 0.03 0.07 0.11 -0.55 8.25 7.90 1rweA1 ILE 10 HA 0.02 0.30 0.97 -0.75 4.18 4.71 1rweA1 ILE 10 HB 0.02 -0.07 0.09 -0.04 1.89 1.89 1rweA1 ILE 10 HG12 0.01 0.10 -0.07 -0.04 1.49 1.49 1rweA1 ILE 10 HG13 0.02 -0.02 -0.24 -0.04 1.21 0.93 1rweA1 ILE 10 HG23 0.01 -0.03 -0.18 -0.04 0.93 0.69 1rweA1 ILE 10 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1rweA1 CYS 11 H 0.02 0.22 0.22 -0.55 8.50 8.42 1rweA1 CYS 11 HA 0.04 0.16 0.99 -0.75 4.58 5.01 1rweA1 CYS 11 HB2 0.03 0.01 0.07 -0.04 2.97 3.03 1rweA1 CYS 11 HB3 0.05 -0.03 -0.07 -0.04 2.97 2.88 1rweA1 SER 12 H 0.03 0.11 0.17 -0.55 8.46 8.22 1rweA1 SER 12 HA -0.02 0.20 0.64 -0.75 4.49 4.55 1rweA1 SER 12 HB2 0.03 -0.01 0.17 -0.04 3.95 4.09 1rweA1 SER 12 HB3 0.05 0.14 0.12 -0.04 3.93 4.21 1rweA1 LEU 13 H -0.23 0.20 0.17 -0.55 8.37 7.96 1rweA1 LEU 13 HA -0.13 0.14 0.40 -0.75 4.35 4.02 1rweA1 LEU 13 HB2 -0.24 0.07 0.15 -0.04 1.64 1.58 1rweA1 LEU 13 HB3 -0.69 -0.04 0.16 -0.04 1.64 1.02 1rweA1 LEU 13 HG -0.26 0.00 -0.20 -0.04 1.64 1.14 1rweA1 LEU 13 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 1rweA1 LEU 13 HD23 -0.20 0.01 -0.00 -0.04 0.89 0.66 1rweA1 TYR 14 H -0.59 0.08 -0.12 -0.55 8.29 7.12 1rweA1 TYR 14 HA -0.01 0.12 0.37 -0.75 4.56 4.28 1rweA1 TYR 14 HB2 -0.01 -0.00 -0.01 -0.04 3.06 3.00 1rweA1 TYR 14 HB3 -0.01 0.08 0.03 -0.04 2.98 3.04 1rweA1 TYR 14 HD2 -0.00 0.03 0.01 -0.04 7.15 7.15 1rweA1 TYR 14 HE2 -0.00 0.04 0.01 -0.04 6.85 6.86 1rweA1 GLN 15 H 0.06 0.03 -0.45 -0.55 8.47 7.56 1rweA1 GLN 15 HA 0.03 0.10 0.41 -0.75 4.36 4.14 1rweA1 GLN 15 HB2 0.06 -0.23 0.16 -0.04 2.15 2.09 1rweA1 GLN 15 HB3 0.06 0.10 -0.02 -0.04 2.02 2.12 1rweA1 GLN 15 HG2 0.07 0.07 -0.04 -0.04 2.40 2.46 1rweA1 GLN 15 HG3 0.04 0.02 0.05 -0.04 2.39 2.46 1rweA1 GLN 15 HE21 0.04 0.02 0.03 -0.04 6.97 7.01 1rweA1 GLN 15 HE22 0.03 0.01 0.00 -0.04 7.69 7.70 1rweA1 LEU 16 H 0.02 0.41 -0.20 -0.55 8.37 8.06 1rweA1 LEU 16 HA 0.21 0.04 0.41 -0.75 4.35 4.25 1rweA1 LEU 16 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1rweA1 LEU 16 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 1rweA1 LEU 16 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 1rweA1 LEU 16 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1rweA1 LEU 16 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 1rweA1 GLU 17 H 0.01 0.38 -0.26 -0.55 8.60 8.20 1rweA1 GLU 17 HA 0.02 0.02 0.37 -0.75 4.29 3.95 1rweA1 GLU 17 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 1rweA1 GLU 17 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1rweA1 GLU 17 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 1rweA1 GLU 17 HG3 -0.01 0.22 0.01 -0.04 2.34 2.52 1rweA1 ASN 18 H -0.10 0.33 -0.70 -0.55 8.53 7.52 1rweA1 ASN 18 HA -0.15 0.05 0.45 -0.75 4.76 4.35 1rweA1 ASN 18 HB2 -0.52 0.26 0.10 -0.04 2.88 2.67 1rweA1 ASN 18 HB3 -0.52 -0.06 0.06 -0.04 2.79 2.23 1rweA1 ASN 18 HD21 -0.06 -0.08 0.00 -0.04 7.03 6.86 1rweA1 ASN 18 HD22 -0.14 0.01 0.05 -0.04 7.74 7.62 1rweA1 TYR 19 H -0.02 0.44 -0.38 -0.55 8.29 7.78 1rweA1 TYR 19 HA -0.00 0.19 0.88 -0.75 4.56 4.88 1rweA1 TYR 19 HB2 -0.01 0.10 0.09 -0.04 3.06 3.21 1rweA1 TYR 19 HB3 -0.01 -0.08 0.16 -0.04 2.98 3.01 1rweA1 TYR 19 HD2 -0.01 0.08 0.04 -0.04 7.15 7.22 1rweA1 TYR 19 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.73 1rweA1 CYS 20 H 0.01 0.37 -0.29 -0.55 8.50 8.04 1rweA1 CYS 20 HA 0.04 0.02 0.59 -0.75 4.58 4.48 1rweA1 CYS 20 HB2 0.01 0.14 0.06 -0.04 2.97 3.14 1rweA1 CYS 20 HB3 0.02 -0.02 0.05 -0.04 2.97 2.97 1rweA1 ASN 21 H 0.02 0.03 0.05 -0.55 8.53 8.09 1rweA1 ASN 21 HA 0.01 0.19 0.32 -0.75 4.76 4.53 1rweA1 ASN 21 HB2 0.01 -0.02 0.09 -0.04 2.88 2.93 1rweA1 ASN 21 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1rweA1 ASN 21 HD21 0.01 0.01 0.01 -0.04 7.03 7.03 1rweA1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73