============================================================================= 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 6.120 -6.522 4.730 -99.200 -91.000 TYR 19 0.840 -2.663 -0.785 1.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A9 GLY 1 HA2 0.10 -0.02 0.23 -0.51 4.01 3.81 2rn5A9 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 2rn5A9 ILE 2 H -0.80 0.21 0.09 -0.55 8.25 7.20 2rn5A9 ILE 2 HA -0.43 0.09 0.22 -0.75 4.18 3.30 2rn5A9 ILE 2 HB -1.76 0.10 0.13 -0.04 1.89 0.32 2rn5A9 ILE 2 HG12 -0.25 0.07 -0.03 -0.04 1.49 1.24 2rn5A9 ILE 2 HG13 -0.21 -0.06 -0.12 -0.04 1.21 0.78 2rn5A9 ILE 2 HG23 -0.33 0.02 0.03 -0.04 0.93 0.60 2rn5A9 ILE 2 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.66 2rn5A9 VAL 3 H -0.18 0.14 -0.23 -0.55 8.24 7.41 2rn5A9 VAL 3 HA -0.08 0.04 0.30 -0.75 4.13 3.63 2rn5A9 VAL 3 HB -0.06 0.05 0.01 -0.04 2.12 2.09 2rn5A9 VAL 3 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.89 2rn5A9 VAL 3 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 2rn5A9 GLU 4 H -0.06 0.45 -0.21 -0.55 8.60 8.23 2rn5A9 GLU 4 HA -0.02 0.02 0.40 -0.75 4.29 3.94 2rn5A9 GLU 4 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 2rn5A9 GLU 4 HB3 -0.01 0.19 0.06 -0.04 1.99 2.19 2rn5A9 GLU 4 HG2 0.00 0.01 -0.03 -0.04 2.34 2.29 2rn5A9 GLU 4 HG3 -0.00 -0.04 0.08 -0.04 2.34 2.34 2rn5A9 GLN 5 H -0.05 0.26 -0.40 -0.55 8.47 7.74 2rn5A9 GLN 5 HA -0.00 0.13 0.71 -0.75 4.36 4.44 2rn5A9 GLN 5 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 2rn5A9 GLN 5 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 2rn5A9 GLN 5 HG2 0.04 -0.09 -0.02 -0.04 2.40 2.29 2rn5A9 GLN 5 HG3 0.01 0.04 -0.27 -0.04 2.39 2.13 2rn5A9 GLN 5 HE21 0.02 0.54 0.07 -0.04 6.97 7.55 2rn5A9 GLN 5 HE22 0.02 -0.08 0.03 -0.04 7.69 7.62 2rn5A9 CYS 6 H -0.06 0.55 0.10 -0.55 8.50 8.55 2rn5A9 CYS 6 HA -0.02 0.03 0.06 -0.75 4.58 3.91 2rn5A9 CYS 6 HB2 -0.06 -0.01 -0.00 -0.04 2.97 2.85 2rn5A9 CYS 6 HB3 -0.03 0.01 -0.05 -0.04 2.97 2.86 2rn5A9 CYS 7 H -0.03 0.38 -0.12 -0.55 8.50 8.18 2rn5A9 CYS 7 HA -0.02 0.08 0.58 -0.75 4.58 4.47 2rn5A9 CYS 7 HB2 -0.03 -0.11 0.12 -0.04 2.97 2.91 2rn5A9 CYS 7 HB3 -0.02 0.04 0.13 -0.04 2.97 3.08 2rn5A9 THR 8 H -0.02 0.15 -0.07 -0.55 8.28 7.79 2rn5A9 THR 8 HA -0.01 0.02 0.35 -0.75 4.39 4.00 2rn5A9 THR 8 HB -0.01 0.25 0.09 -0.04 4.32 4.61 2rn5A9 THR 8 HG23 -0.00 -0.03 0.04 -0.04 1.22 1.19 2rn5A9 SER 9 H -0.01 0.31 -0.32 -0.55 8.46 7.90 2rn5A9 SER 9 HA 0.00 0.07 0.63 -0.75 4.49 4.44 2rn5A9 SER 9 HB2 0.00 -0.02 -0.12 -0.04 3.95 3.77 2rn5A9 SER 9 HB3 0.00 0.15 0.08 -0.04 3.93 4.12 2rn5A9 ILE 10 H 0.01 0.06 0.14 -0.55 8.25 7.91 2rn5A9 ILE 10 HA 0.00 0.16 0.74 -0.75 4.18 4.33 2rn5A9 ILE 10 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 2rn5A9 ILE 10 HG12 0.00 0.06 0.01 -0.04 1.49 1.52 2rn5A9 ILE 10 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 2rn5A9 ILE 10 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2rn5A9 ILE 10 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 2rn5A9 CYS 11 H 0.01 0.24 0.18 -0.55 8.50 8.39 2rn5A9 CYS 11 HA 0.03 0.11 0.60 -0.75 4.58 4.57 2rn5A9 CYS 11 HB2 0.02 -0.09 0.06 -0.04 2.97 2.92 2rn5A9 CYS 11 HB3 0.00 0.10 -0.39 -0.04 2.97 2.64 2rn5A9 SER 12 H 0.06 0.13 0.15 -0.55 8.46 8.24 2rn5A9 SER 12 HA 0.04 0.25 0.81 -0.75 4.49 4.84 2rn5A9 SER 12 HB2 0.07 -0.03 0.14 -0.04 3.95 4.08 2rn5A9 SER 12 HB3 0.05 0.13 -0.04 -0.04 3.93 4.04 2rn5A9 LEU 13 H 0.05 0.25 0.18 -0.55 8.37 8.30 2rn5A9 LEU 13 HA 0.04 0.11 0.42 -0.75 4.35 4.16 2rn5A9 LEU 13 HB2 0.06 -0.00 0.13 -0.04 1.64 1.79 2rn5A9 LEU 13 HB3 0.05 0.07 0.07 -0.04 1.64 1.79 2rn5A9 LEU 13 HG 0.03 -0.03 0.13 -0.04 1.64 1.74 2rn5A9 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 2rn5A9 LEU 13 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2rn5A9 TYR 14 H 0.18 0.08 -0.19 -0.55 8.29 7.81 2rn5A9 TYR 14 HA 0.02 0.12 0.43 -0.75 4.56 4.38 2rn5A9 TYR 14 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 2rn5A9 TYR 14 HB3 0.02 -0.04 0.04 -0.04 2.98 2.96 2rn5A9 TYR 14 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.05 2rn5A9 TYR 14 HE2 0.01 0.03 -0.03 -0.04 6.85 6.81 2rn5A9 GLN 15 H 0.10 0.19 -0.32 -0.55 8.47 7.89 2rn5A9 GLN 15 HA -0.05 0.13 0.58 -0.75 4.36 4.27 2rn5A9 GLN 15 HB2 0.06 0.05 0.16 -0.04 2.15 2.38 2rn5A9 GLN 15 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 2rn5A9 GLN 15 HG2 0.11 0.08 -0.00 -0.04 2.40 2.55 2rn5A9 GLN 15 HG3 0.20 -0.11 -0.03 -0.04 2.39 2.40 2rn5A9 GLN 15 HE21 0.10 0.02 -0.00 -0.04 6.97 7.05 2rn5A9 GLN 15 HE22 0.06 0.10 0.02 -0.04 7.69 7.83 2rn5A9 LEU 16 H 0.03 0.31 -0.05 -0.55 8.37 8.11 2rn5A9 LEU 16 HA 0.03 0.06 0.54 -0.75 4.35 4.22 2rn5A9 LEU 16 HB2 0.02 0.05 0.16 -0.04 1.64 1.83 2rn5A9 LEU 16 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 2rn5A9 LEU 16 HG 0.02 0.08 -0.11 -0.04 1.64 1.59 2rn5A9 LEU 16 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2rn5A9 LEU 16 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 2rn5A9 GLU 17 H -0.01 0.57 -0.06 -0.55 8.60 8.55 2rn5A9 GLU 17 HA -0.01 0.03 0.47 -0.75 4.29 4.03 2rn5A9 GLU 17 HB2 -0.08 0.05 0.15 -0.04 2.09 2.17 2rn5A9 GLU 17 HB3 -0.07 0.01 -0.03 -0.04 1.99 1.87 2rn5A9 GLU 17 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2rn5A9 GLU 17 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.25 2rn5A9 ASN 18 H -0.13 0.22 -0.37 -0.55 8.53 7.71 2rn5A9 ASN 18 HA -0.20 0.03 0.30 -0.75 4.76 4.14 2rn5A9 ASN 18 HB2 -0.34 0.07 0.19 -0.04 2.88 2.76 2rn5A9 ASN 18 HB3 -0.02 0.10 0.15 -0.04 2.79 2.97 2rn5A9 ASN 18 HD21 -0.25 -0.01 0.05 -0.04 7.03 6.79 2rn5A9 ASN 18 HD22 -0.16 -0.03 0.04 -0.04 7.74 7.55 2rn5A9 TYR 19 H 0.15 0.23 -0.44 -0.55 8.29 7.68 2rn5A9 TYR 19 HA -0.04 0.12 0.73 -0.75 4.56 4.62 2rn5A9 TYR 19 HB2 -0.03 0.07 0.10 -0.04 3.06 3.16 2rn5A9 TYR 19 HB3 -0.02 -0.06 0.14 -0.04 2.98 2.99 2rn5A9 TYR 19 HD2 -0.03 0.14 0.05 -0.04 7.15 7.26 2rn5A9 TYR 19 HE2 -0.02 0.02 0.00 -0.04 6.85 6.81 2rn5A9 CYS 20 H 0.01 0.34 -0.30 -0.55 8.50 8.01 2rn5A9 CYS 20 HA 0.02 0.02 0.66 -0.75 4.58 4.53 2rn5A9 CYS 20 HB2 0.01 0.00 0.14 -0.04 2.97 3.08 2rn5A9 CYS 20 HB3 -0.01 0.17 0.11 -0.04 2.97 3.20 2rn5A9 ASN 21 H -0.00 0.07 0.05 -0.55 8.53 8.10 2rn5A9 ASN 21 HA -0.02 0.20 0.48 -0.75 4.76 4.66 2rn5A9 ASN 21 HB2 -0.00 -0.03 0.10 -0.04 2.88 2.91 2rn5A9 ASN 21 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 2rn5A9 ASN 21 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 2rn5A9 ASN 21 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68