============================================================================= 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 6.214 -6.151 4.786 -99.200 -91.000 TYR 19 0.840 -3.007 -0.179 0.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A25 GLY 1 HA2 0.15 0.02 0.17 -0.51 4.01 3.83 2rn5A25 GLY 1 HA3 0.00 -0.08 0.16 -0.51 4.01 3.58 2rn5A25 ILE 2 H -0.40 0.13 0.11 -0.55 8.25 7.54 2rn5A25 ILE 2 HA -0.32 0.22 0.69 -0.75 4.18 4.01 2rn5A25 ILE 2 HB -1.78 0.10 0.05 -0.04 1.89 0.22 2rn5A25 ILE 2 HG12 -0.31 0.05 -0.03 -0.04 1.49 1.16 2rn5A25 ILE 2 HG13 -0.22 -0.07 -0.09 -0.04 1.21 0.79 2rn5A25 ILE 2 HG23 -0.37 0.01 0.04 -0.04 0.93 0.56 2rn5A25 ILE 2 HD13 -0.14 0.01 -0.05 -0.04 0.88 0.65 2rn5A25 VAL 3 H -0.15 0.12 0.04 -0.55 8.24 7.70 2rn5A25 VAL 3 HA -0.08 0.09 0.27 -0.75 4.13 3.65 2rn5A25 VAL 3 HB -0.08 0.03 0.10 -0.04 2.12 2.13 2rn5A25 VAL 3 HG13 -0.05 0.02 0.03 -0.04 0.97 0.93 2rn5A25 VAL 3 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.88 2rn5A25 GLU 4 H -0.05 0.12 -0.22 -0.55 8.60 7.91 2rn5A25 GLU 4 HA -0.02 0.09 0.41 -0.75 4.29 4.02 2rn5A25 GLU 4 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2rn5A25 GLU 4 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 2rn5A25 GLU 4 HG2 -0.01 0.09 -0.28 -0.04 2.34 2.10 2rn5A25 GLU 4 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.26 2rn5A25 GLN 5 H -0.05 0.16 -0.79 -0.55 8.47 7.24 2rn5A25 GLN 5 HA -0.01 0.15 0.79 -0.75 4.36 4.53 2rn5A25 GLN 5 HB2 -0.01 0.06 -0.01 -0.04 2.15 2.15 2rn5A25 GLN 5 HB3 -0.04 0.07 0.16 -0.04 2.02 2.16 2rn5A25 GLN 5 HG2 0.00 -0.00 -0.19 -0.04 2.40 2.16 2rn5A25 GLN 5 HG3 0.01 -0.01 0.00 -0.04 2.39 2.35 2rn5A25 GLN 5 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 2rn5A25 GLN 5 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 2rn5A25 CYS 6 H -0.06 0.57 0.18 -0.55 8.50 8.65 2rn5A25 CYS 6 HA -0.02 0.12 0.26 -0.75 4.58 4.19 2rn5A25 CYS 6 HB2 -0.06 0.00 0.07 -0.04 2.97 2.94 2rn5A25 CYS 6 HB3 -0.03 0.00 -0.01 -0.04 2.97 2.89 2rn5A25 CYS 7 H -0.03 0.33 -0.10 -0.55 8.50 8.15 2rn5A25 CYS 7 HA -0.02 0.07 0.63 -0.75 4.58 4.51 2rn5A25 CYS 7 HB2 -0.02 0.03 0.08 -0.04 2.97 3.03 2rn5A25 CYS 7 HB3 -0.01 -0.02 -0.02 -0.04 2.97 2.87 2rn5A25 THR 8 H -0.01 0.05 -0.32 -0.55 8.28 7.44 2rn5A25 THR 8 HA -0.01 -0.01 0.25 -0.75 4.39 3.88 2rn5A25 THR 8 HB -0.01 0.11 0.04 -0.04 4.32 4.43 2rn5A25 THR 8 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 2rn5A25 SER 9 H -0.01 0.58 -0.10 -0.55 8.46 8.40 2rn5A25 SER 9 HA 0.00 0.07 0.73 -0.75 4.49 4.54 2rn5A25 SER 9 HB2 0.00 0.07 -0.06 -0.04 3.95 3.92 2rn5A25 SER 9 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2rn5A25 ILE 10 H 0.00 0.07 0.12 -0.55 8.25 7.89 2rn5A25 ILE 10 HA 0.00 0.09 0.61 -0.75 4.18 4.13 2rn5A25 ILE 10 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 2rn5A25 ILE 10 HG12 0.00 0.04 0.05 -0.04 1.49 1.55 2rn5A25 ILE 10 HG13 0.00 0.00 0.05 -0.04 1.21 1.23 2rn5A25 ILE 10 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.76 2rn5A25 ILE 10 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 2rn5A25 CYS 11 H 0.01 0.23 0.24 -0.55 8.50 8.43 2rn5A25 CYS 11 HA 0.03 0.11 0.71 -0.75 4.58 4.67 2rn5A25 CYS 11 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 2rn5A25 CYS 11 HB3 0.00 0.15 -0.26 -0.04 2.97 2.82 2rn5A25 SER 12 H 0.05 0.15 0.17 -0.55 8.46 8.28 2rn5A25 SER 12 HA 0.04 0.23 0.76 -0.75 4.49 4.76 2rn5A25 SER 12 HB2 0.05 0.14 0.01 -0.04 3.95 4.11 2rn5A25 SER 12 HB3 0.12 -0.04 0.08 -0.04 3.93 4.06 2rn5A25 LEU 13 H 0.05 0.24 0.19 -0.55 8.37 8.30 2rn5A25 LEU 13 HA 0.04 0.10 0.47 -0.75 4.35 4.21 2rn5A25 LEU 13 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 2rn5A25 LEU 13 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 2rn5A25 LEU 13 HG 0.03 -0.01 0.14 -0.04 1.64 1.76 2rn5A25 LEU 13 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 2rn5A25 LEU 13 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 2rn5A25 TYR 14 H 0.18 0.06 -0.25 -0.55 8.29 7.73 2rn5A25 TYR 14 HA 0.02 0.11 0.42 -0.75 4.56 4.36 2rn5A25 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.12 2rn5A25 TYR 14 HB3 0.02 -0.03 0.03 -0.04 2.98 2.95 2rn5A25 TYR 14 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2rn5A25 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2rn5A25 GLN 15 H 0.09 0.26 -0.31 -0.55 8.47 7.97 2rn5A25 GLN 15 HA -0.04 0.13 0.59 -0.75 4.36 4.29 2rn5A25 GLN 15 HB2 0.05 0.09 0.16 -0.04 2.15 2.41 2rn5A25 GLN 15 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 2rn5A25 GLN 15 HG2 0.08 0.08 0.03 -0.04 2.40 2.55 2rn5A25 GLN 15 HG3 0.15 -0.10 -0.02 -0.04 2.39 2.39 2rn5A25 GLN 15 HE21 0.04 0.04 0.01 -0.04 6.97 7.02 2rn5A25 GLN 15 HE22 0.04 0.16 0.05 -0.04 7.69 7.89 2rn5A25 LEU 16 H 0.03 0.23 -0.10 -0.55 8.37 7.98 2rn5A25 LEU 16 HA 0.04 0.06 0.53 -0.75 4.35 4.23 2rn5A25 LEU 16 HB2 0.02 0.08 0.18 -0.04 1.64 1.89 2rn5A25 LEU 16 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 2rn5A25 LEU 16 HG 0.01 0.08 -0.06 -0.04 1.64 1.63 2rn5A25 LEU 16 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2rn5A25 LEU 16 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 2rn5A25 GLU 17 H -0.00 0.60 -0.03 -0.55 8.60 8.62 2rn5A25 GLU 17 HA -0.00 0.01 0.39 -0.75 4.29 3.93 2rn5A25 GLU 17 HB2 -0.11 0.09 0.13 -0.04 2.09 2.16 2rn5A25 GLU 17 HB3 -0.06 0.01 0.01 -0.04 1.99 1.91 2rn5A25 GLU 17 HG2 0.01 -0.01 0.04 -0.04 2.34 2.33 2rn5A25 GLU 17 HG3 0.02 0.08 0.02 -0.04 2.34 2.42 2rn5A25 ASN 18 H -0.08 0.21 -0.51 -0.55 8.53 7.61 2rn5A25 ASN 18 HA -0.15 0.04 0.40 -0.75 4.76 4.29 2rn5A25 ASN 18 HB2 -0.18 -0.00 0.13 -0.04 2.88 2.78 2rn5A25 ASN 18 HB3 0.03 0.18 0.08 -0.04 2.79 3.03 2rn5A25 ASN 18 HD21 -0.57 0.02 -0.17 -0.04 7.03 6.27 2rn5A25 ASN 18 HD22 -0.33 -0.04 -0.04 -0.04 7.74 7.30 2rn5A25 TYR 19 H 0.15 0.33 -0.40 -0.55 8.29 7.82 2rn5A25 TYR 19 HA -0.03 0.11 0.65 -0.75 4.56 4.54 2rn5A25 TYR 19 HB2 -0.03 0.10 0.12 -0.04 3.06 3.21 2rn5A25 TYR 19 HB3 -0.02 -0.08 0.11 -0.04 2.98 2.95 2rn5A25 TYR 19 HD2 -0.03 0.10 0.01 -0.04 7.15 7.19 2rn5A25 TYR 19 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 2rn5A25 CYS 20 H 0.02 0.28 -0.22 -0.55 8.50 8.03 2rn5A25 CYS 20 HA 0.03 -0.05 0.53 -0.75 4.58 4.34 2rn5A25 CYS 20 HB2 -0.01 0.13 0.08 -0.04 2.97 3.14 2rn5A25 CYS 20 HB3 0.00 0.02 0.03 -0.04 2.97 2.98 2rn5A25 ASN 21 H 0.01 0.04 0.08 -0.55 8.53 8.11 2rn5A25 ASN 21 HA -0.01 0.18 0.42 -0.75 4.76 4.60 2rn5A25 ASN 21 HB2 0.00 -0.03 0.10 -0.04 2.88 2.92 2rn5A25 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 2rn5A25 ASN 21 HD21 0.01 -0.02 0.04 -0.04 7.03 7.01 2rn5A25 ASN 21 HD22 0.01 0.00 0.02 -0.04 7.74 7.73