============================================================================= 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 13.914 -2.049 10.470 -99.200 -91.000 TYR 19 0.840 4.433 0.903 4.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmnA12 GLY 1 HA2 0.06 -0.00 0.22 -0.51 4.01 3.78 2jmnA12 GLY 1 HA3 0.02 -0.06 0.15 -0.51 4.01 3.61 2jmnA12 ILE 2 H -0.00 0.12 0.12 -0.55 8.25 7.93 2jmnA12 ILE 2 HA -0.16 0.24 0.69 -0.75 4.18 4.20 2jmnA12 ILE 2 HB -0.46 0.11 0.04 -0.04 1.89 1.54 2jmnA12 ILE 2 HG12 -0.56 0.06 -0.04 -0.04 1.49 0.90 2jmnA12 ILE 2 HG13 -0.32 -0.06 -0.32 -0.04 1.21 0.47 2jmnA12 ILE 2 HG23 -0.08 -0.01 0.08 -0.04 0.93 0.88 2jmnA12 ILE 2 HD13 -1.26 0.02 -0.01 -0.04 0.88 -0.40 2jmnA12 VAL 3 H -0.06 0.09 0.07 -0.55 8.24 7.79 2jmnA12 VAL 3 HA -0.07 0.13 0.46 -0.75 4.13 3.90 2jmnA12 VAL 3 HB -0.03 0.08 0.02 -0.04 2.12 2.15 2jmnA12 VAL 3 HG13 -0.04 0.02 0.06 -0.04 0.97 0.97 2jmnA12 VAL 3 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 2jmnA12 GLU 4 H -0.02 0.13 -0.19 -0.55 8.60 7.97 2jmnA12 GLU 4 HA -0.01 0.08 0.34 -0.75 4.29 3.95 2jmnA12 GLU 4 HB2 -0.00 0.11 -0.08 -0.04 2.09 2.08 2jmnA12 GLU 4 HB3 -0.00 0.05 0.05 -0.04 1.99 2.05 2jmnA12 GLU 4 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.26 2jmnA12 GLU 4 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.23 2jmnA12 GLN 5 H -0.04 0.02 -1.19 -0.55 8.47 6.72 2jmnA12 GLN 5 HA 0.00 0.13 0.58 -0.75 4.36 4.32 2jmnA12 GLN 5 HB2 0.02 0.32 0.11 -0.04 2.15 2.55 2jmnA12 GLN 5 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 2jmnA12 GLN 5 HG2 0.05 -0.06 -0.12 -0.04 2.40 2.23 2jmnA12 GLN 5 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 2jmnA12 GLN 5 HE21 0.06 -0.03 0.00 -0.04 6.97 6.96 2jmnA12 GLN 5 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 2jmnA12 CYS 6 H -0.07 0.42 0.03 -0.55 8.50 8.33 2jmnA12 CYS 6 HA -0.03 0.19 0.57 -0.75 4.58 4.56 2jmnA12 CYS 6 HB2 -0.09 0.01 0.06 -0.04 2.97 2.91 2jmnA12 CYS 6 HB3 -0.05 -0.02 0.04 -0.04 2.97 2.89 2jmnA12 CYS 7 H -0.04 0.66 0.22 -0.55 8.50 8.79 2jmnA12 CYS 7 HA -0.02 0.08 0.57 -0.75 4.58 4.45 2jmnA12 CYS 7 HB2 -0.03 -0.09 0.16 -0.04 2.97 2.96 2jmnA12 CYS 7 HB3 -0.02 -0.07 -0.13 -0.04 2.97 2.71 2jmnA12 THR 8 H -0.02 0.03 -0.40 -0.55 8.28 7.34 2jmnA12 THR 8 HA -0.01 0.16 0.82 -0.75 4.39 4.60 2jmnA12 THR 8 HB -0.00 0.40 0.11 -0.04 4.32 4.78 2jmnA12 THR 8 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.15 2jmnA12 SER 9 H -0.01 -0.07 -0.54 -0.55 8.46 7.30 2jmnA12 SER 9 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2jmnA12 SER 9 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.88 2jmnA12 SER 9 HB3 0.01 0.07 0.21 -0.04 3.93 4.17 2jmnA12 ILE 10 H 0.01 0.12 0.20 -0.55 8.25 8.02 2jmnA12 ILE 10 HA -0.00 0.23 1.00 -0.75 4.18 4.66 2jmnA12 ILE 10 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 2jmnA12 ILE 10 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.37 2jmnA12 ILE 10 HG13 0.00 0.12 -0.07 -0.04 1.21 1.22 2jmnA12 ILE 10 HG23 0.01 -0.05 -0.04 -0.04 0.93 0.80 2jmnA12 ILE 10 HD13 0.00 0.01 -0.29 -0.04 0.88 0.55 2jmnA12 CYS 11 H 0.01 0.22 0.19 -0.55 8.50 8.37 2jmnA12 CYS 11 HA 0.04 0.17 0.86 -0.75 4.58 4.90 2jmnA12 CYS 11 HB2 0.06 -0.03 -0.10 -0.04 2.97 2.86 2jmnA12 CYS 11 HB3 0.03 0.11 -0.17 -0.04 2.97 2.89 2jmnA12 SER 12 H 0.07 0.15 0.15 -0.55 8.46 8.28 2jmnA12 SER 12 HA 0.05 0.25 0.83 -0.75 4.49 4.86 2jmnA12 SER 12 HB2 0.08 -0.05 0.09 -0.04 3.95 4.03 2jmnA12 SER 12 HB3 0.05 0.13 0.05 -0.04 3.93 4.11 2jmnA12 LEU 13 H 0.06 0.24 0.17 -0.55 8.37 8.29 2jmnA12 LEU 13 HA 0.05 0.11 0.34 -0.75 4.35 4.10 2jmnA12 LEU 13 HB2 0.06 -0.02 0.19 -0.04 1.64 1.82 2jmnA12 LEU 13 HB3 0.05 0.07 -0.02 -0.04 1.64 1.69 2jmnA12 LEU 13 HG 0.03 0.04 0.04 -0.04 1.64 1.70 2jmnA12 LEU 13 HD13 0.03 -0.01 0.07 -0.04 0.93 0.98 2jmnA12 LEU 13 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2jmnA12 TYR 14 H 0.19 0.10 -0.17 -0.55 8.29 7.85 2jmnA12 TYR 14 HA 0.02 0.09 0.34 -0.75 4.56 4.25 2jmnA12 TYR 14 HB2 0.01 -0.02 0.10 -0.04 3.06 3.11 2jmnA12 TYR 14 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 2jmnA12 TYR 14 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 2jmnA12 TYR 14 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.82 2jmnA12 GLN 15 H 0.18 0.07 -0.35 -0.55 8.47 7.82 2jmnA12 GLN 15 HA 0.12 0.10 0.51 -0.75 4.36 4.34 2jmnA12 GLN 15 HB2 0.14 -0.03 0.16 -0.04 2.15 2.38 2jmnA12 GLN 15 HB3 0.19 0.06 0.06 -0.04 2.02 2.28 2jmnA12 GLN 15 HG2 0.10 0.08 0.04 -0.04 2.40 2.58 2jmnA12 GLN 15 HG3 0.15 -0.10 0.02 -0.04 2.39 2.42 2jmnA12 GLN 15 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 2jmnA12 GLN 15 HE22 0.04 0.05 0.04 -0.04 7.69 7.78 2jmnA12 LEU 16 H 0.12 0.62 -0.05 -0.55 8.37 8.51 2jmnA12 LEU 16 HA 0.29 0.04 0.40 -0.75 4.35 4.32 2jmnA12 LEU 16 HB2 0.07 -0.03 -0.08 -0.04 1.64 1.56 2jmnA12 LEU 16 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.59 2jmnA12 LEU 16 HG -0.02 -0.00 -0.05 -0.04 1.64 1.53 2jmnA12 LEU 16 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 2jmnA12 LEU 16 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2jmnA12 GLU 17 H 0.04 0.64 -0.32 -0.55 8.60 8.40 2jmnA12 GLU 17 HA 0.01 0.04 0.55 -0.75 4.29 4.13 2jmnA12 GLU 17 HB2 -0.19 0.15 0.11 -0.04 2.09 2.12 2jmnA12 GLU 17 HB3 -0.13 -0.03 0.06 -0.04 1.99 1.85 2jmnA12 GLU 17 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 2jmnA12 GLU 17 HG3 -0.04 0.03 -0.16 -0.04 2.34 2.13 2jmnA12 ASN 18 H -0.02 0.31 -0.46 -0.55 8.53 7.81 2jmnA12 ASN 18 HA -0.15 0.07 0.48 -0.75 4.76 4.40 2jmnA12 ASN 18 HB2 -0.20 0.20 0.20 -0.04 2.88 3.03 2jmnA12 ASN 18 HB3 -0.40 -0.04 0.10 -0.04 2.79 2.41 2jmnA12 ASN 18 HD21 -0.06 -0.02 0.05 -0.04 7.03 6.96 2jmnA12 ASN 18 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 2jmnA12 TYR 19 H 0.09 0.18 -0.91 -0.55 8.29 7.09 2jmnA12 TYR 19 HA -0.01 0.14 0.74 -0.75 4.56 4.68 2jmnA12 TYR 19 HB2 -0.01 0.21 0.05 -0.04 3.06 3.27 2jmnA12 TYR 19 HB3 -0.01 -0.10 0.09 -0.04 2.98 2.92 2jmnA12 TYR 19 HD2 -0.00 -0.01 0.06 -0.04 7.15 7.16 2jmnA12 TYR 19 HE2 0.01 -0.04 -0.14 -0.04 6.85 6.63 2jmnA12 CYS 20 H 0.02 0.31 -0.23 -0.55 8.50 8.05 2jmnA12 CYS 20 HA 0.04 0.03 0.61 -0.75 4.58 4.50 2jmnA12 CYS 20 HB2 -0.01 0.06 0.06 -0.04 2.97 3.04 2jmnA12 CYS 20 HB3 0.00 -0.06 0.08 -0.04 2.97 2.95 2jmnA12 ASN 21 H 0.01 0.09 0.07 -0.55 8.53 8.15 2jmnA12 ASN 21 HA -0.01 0.10 0.23 -0.75 4.76 4.32 2jmnA12 ASN 21 HB2 0.00 0.06 -0.55 -0.04 2.88 2.35 2jmnA12 ASN 21 HB3 -0.00 -0.05 -0.00 -0.04 2.79 2.70 2jmnA12 ASN 21 HD21 -0.03 -0.13 0.04 -0.04 7.03 6.87 2jmnA12 ASN 21 HD22 -0.03 1.19 0.39 -0.04 7.74 9.25