============================================================================= 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 5.994 -6.170 4.624 -99.200 -91.000 TYR 19 0.840 -2.786 -0.369 0.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A17 GLY 1 HA2 0.03 0.03 0.16 -0.51 4.01 3.72 2rn5A17 GLY 1 HA3 -0.01 -0.06 0.17 -0.51 4.01 3.60 2rn5A17 ILE 2 H -0.05 0.17 0.10 -0.55 8.25 7.92 2rn5A17 ILE 2 HA 0.04 0.17 0.53 -0.75 4.18 4.16 2rn5A17 ILE 2 HB 0.14 0.08 0.06 -0.04 1.89 2.13 2rn5A17 ILE 2 HG12 0.02 -0.03 -0.11 -0.04 1.49 1.34 2rn5A17 ILE 2 HG13 0.07 -0.02 0.08 -0.04 1.21 1.30 2rn5A17 ILE 2 HG23 -0.25 0.02 0.02 -0.04 0.93 0.67 2rn5A17 ILE 2 HD13 0.18 0.02 -0.12 -0.04 0.88 0.91 2rn5A17 VAL 3 H -0.05 0.14 -0.06 -0.55 8.24 7.71 2rn5A17 VAL 3 HA -0.03 0.07 0.31 -0.75 4.13 3.72 2rn5A17 VAL 3 HB -0.03 0.03 0.03 -0.04 2.12 2.11 2rn5A17 VAL 3 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 2rn5A17 VAL 3 HG23 -0.07 0.01 0.04 -0.04 0.95 0.89 2rn5A17 GLU 4 H -0.01 0.12 -0.33 -0.55 8.60 7.83 2rn5A17 GLU 4 HA -0.00 0.06 0.29 -0.75 4.29 3.89 2rn5A17 GLU 4 HB2 0.00 0.20 -0.06 -0.04 2.09 2.19 2rn5A17 GLU 4 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2rn5A17 GLU 4 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.32 2rn5A17 GLU 4 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 2rn5A17 GLN 5 H 0.01 0.25 -0.65 -0.55 8.47 7.53 2rn5A17 GLN 5 HA 0.01 0.12 0.78 -0.75 4.36 4.52 2rn5A17 GLN 5 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 2rn5A17 GLN 5 HB3 0.03 0.03 0.17 -0.04 2.02 2.20 2rn5A17 GLN 5 HG2 0.02 0.06 -0.31 -0.04 2.40 2.14 2rn5A17 GLN 5 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 2rn5A17 GLN 5 HE21 0.03 0.63 0.26 -0.04 6.97 7.85 2rn5A17 GLN 5 HE22 0.05 -0.19 0.10 -0.04 7.69 7.61 2rn5A17 CYS 6 H 0.01 0.51 0.11 -0.55 8.50 8.58 2rn5A17 CYS 6 HA 0.01 0.00 0.10 -0.75 4.58 3.94 2rn5A17 CYS 6 HB2 -0.00 0.00 0.09 -0.04 2.97 3.01 2rn5A17 CYS 6 HB3 0.00 0.01 -0.02 -0.04 2.97 2.93 2rn5A17 CYS 7 H -0.00 0.44 -0.18 -0.55 8.50 8.21 2rn5A17 CYS 7 HA -0.00 0.05 0.51 -0.75 4.58 4.39 2rn5A17 CYS 7 HB2 -0.00 0.05 -0.02 -0.04 2.97 2.95 2rn5A17 CYS 7 HB3 -0.00 -0.03 0.03 -0.04 2.97 2.92 2rn5A17 THR 8 H 0.00 0.23 -0.32 -0.55 8.28 7.64 2rn5A17 THR 8 HA 0.00 0.09 0.68 -0.75 4.39 4.41 2rn5A17 THR 8 HB 0.00 0.16 0.11 -0.04 4.32 4.55 2rn5A17 THR 8 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 2rn5A17 SER 9 H 0.01 0.63 0.15 -0.55 8.46 8.70 2rn5A17 SER 9 HA 0.01 0.11 0.64 -0.75 4.49 4.50 2rn5A17 SER 9 HB2 0.01 -0.00 -0.00 -0.04 3.95 3.91 2rn5A17 SER 9 HB3 0.01 0.08 0.07 -0.04 3.93 4.05 2rn5A17 ILE 10 H 0.01 0.08 0.13 -0.55 8.25 7.92 2rn5A17 ILE 10 HA 0.01 0.18 0.76 -0.75 4.18 4.38 2rn5A17 ILE 10 HB 0.01 0.02 0.07 -0.04 1.89 1.95 2rn5A17 ILE 10 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 2rn5A17 ILE 10 HG13 0.01 0.05 0.10 -0.04 1.21 1.33 2rn5A17 ILE 10 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.87 2rn5A17 ILE 10 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2rn5A17 CYS 11 H 0.02 0.26 0.18 -0.55 8.50 8.41 2rn5A17 CYS 11 HA 0.04 0.12 0.62 -0.75 4.58 4.60 2rn5A17 CYS 11 HB2 0.04 -0.05 0.09 -0.04 2.97 3.01 2rn5A17 CYS 11 HB3 0.03 0.07 -0.27 -0.04 2.97 2.75 2rn5A17 SER 12 H 0.06 0.16 0.15 -0.55 8.46 8.28 2rn5A17 SER 12 HA 0.05 0.22 0.68 -0.75 4.49 4.69 2rn5A17 SER 12 HB2 0.13 -0.05 0.08 -0.04 3.95 4.07 2rn5A17 SER 12 HB3 0.10 -0.03 0.08 -0.04 3.93 4.03 2rn5A17 LEU 13 H 0.06 0.25 0.20 -0.55 8.37 8.34 2rn5A17 LEU 13 HA 0.05 0.10 0.46 -0.75 4.35 4.21 2rn5A17 LEU 13 HB2 0.06 0.02 0.13 -0.04 1.64 1.80 2rn5A17 LEU 13 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 2rn5A17 LEU 13 HG 0.04 -0.00 0.14 -0.04 1.64 1.77 2rn5A17 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 2rn5A17 LEU 13 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2rn5A17 TYR 14 H 0.17 0.07 -0.17 -0.55 8.29 7.81 2rn5A17 TYR 14 HA -0.00 0.12 0.42 -0.75 4.56 4.34 2rn5A17 TYR 14 HB2 0.00 0.02 0.08 -0.04 3.06 3.12 2rn5A17 TYR 14 HB3 0.00 -0.05 0.03 -0.04 2.98 2.92 2rn5A17 TYR 14 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 2rn5A17 TYR 14 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2rn5A17 GLN 15 H 0.09 0.22 -0.41 -0.55 8.47 7.82 2rn5A17 GLN 15 HA -0.13 0.14 0.61 -0.75 4.36 4.22 2rn5A17 GLN 15 HB2 0.07 0.09 0.16 -0.04 2.15 2.44 2rn5A17 GLN 15 HB3 0.07 0.02 0.06 -0.04 2.02 2.14 2rn5A17 GLN 15 HG2 0.08 0.08 0.01 -0.04 2.40 2.52 2rn5A17 GLN 15 HG3 0.14 -0.11 0.03 -0.04 2.39 2.42 2rn5A17 GLN 15 HE21 0.06 0.03 0.02 -0.04 6.97 7.04 2rn5A17 GLN 15 HE22 0.06 0.05 0.03 -0.04 7.69 7.79 2rn5A17 LEU 16 H 0.05 0.32 -0.02 -0.55 8.37 8.17 2rn5A17 LEU 16 HA 0.19 0.05 0.50 -0.75 4.35 4.34 2rn5A17 LEU 16 HB2 0.04 0.07 0.19 -0.04 1.64 1.90 2rn5A17 LEU 16 HB3 0.06 0.01 0.04 -0.04 1.64 1.71 2rn5A17 LEU 16 HG 0.05 0.08 -0.07 -0.04 1.64 1.67 2rn5A17 LEU 16 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 2rn5A17 LEU 16 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2rn5A17 GLU 17 H -0.02 0.57 -0.08 -0.55 8.60 8.52 2rn5A17 GLU 17 HA -0.02 0.01 0.40 -0.75 4.29 3.93 2rn5A17 GLU 17 HB2 -0.11 0.08 0.09 -0.04 2.09 2.10 2rn5A17 GLU 17 HB3 -0.07 0.01 0.06 -0.04 1.99 1.94 2rn5A17 GLU 17 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2rn5A17 GLU 17 HG3 0.01 0.09 0.02 -0.04 2.34 2.42 2rn5A17 ASN 18 H -0.20 0.25 -0.63 -0.55 8.53 7.40 2rn5A17 ASN 18 HA -0.28 0.04 0.43 -0.75 4.76 4.19 2rn5A17 ASN 18 HB2 -0.38 -0.02 0.15 -0.04 2.88 2.59 2rn5A17 ASN 18 HB3 -0.70 0.16 0.10 -0.04 2.79 2.31 2rn5A17 ASN 18 HD21 -1.71 0.00 -0.13 -0.04 7.03 5.15 2rn5A17 ASN 18 HD22 -0.47 -0.04 -0.03 -0.04 7.74 7.15 2rn5A17 TYR 19 H -0.05 0.36 -0.34 -0.55 8.29 7.71 2rn5A17 TYR 19 HA -0.03 0.11 0.56 -0.75 4.56 4.45 2rn5A17 TYR 19 HB2 -0.03 0.11 0.09 -0.04 3.06 3.19 2rn5A17 TYR 19 HB3 -0.02 -0.05 0.12 -0.04 2.98 2.99 2rn5A17 TYR 19 HD2 -0.03 0.07 0.04 -0.04 7.15 7.19 2rn5A17 TYR 19 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 2rn5A17 CYS 20 H -0.00 0.29 -0.27 -0.55 8.50 7.97 2rn5A17 CYS 20 HA 0.03 0.01 0.58 -0.75 4.58 4.45 2rn5A17 CYS 20 HB2 -0.01 0.12 0.14 -0.04 2.97 3.17 2rn5A17 CYS 20 HB3 0.01 -0.06 0.01 -0.04 2.97 2.88 2rn5A17 ASN 21 H 0.02 0.17 0.10 -0.55 8.53 8.27 2rn5A17 ASN 21 HA 0.00 0.04 0.22 -0.75 4.76 4.27 2rn5A17 ASN 21 HB2 0.00 -0.05 0.03 -0.04 2.88 2.83 2rn5A17 ASN 21 HB3 -0.00 0.17 0.15 -0.04 2.79 3.06 2rn5A17 ASN 21 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 2rn5A17 ASN 21 HD22 0.05 0.03 -0.08 -0.04 7.74 7.70