============================================================================= 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 6.470 -7.702 3.877 -99.200 -91.000 TYR 19 0.840 -1.487 -0.566 2.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A48 GLY 1 HA2 -0.12 0.01 0.16 -0.51 4.01 3.55 2rn5A48 GLY 1 HA3 -0.11 -0.05 0.12 -0.51 4.01 3.47 2rn5A48 ILE 2 H -0.66 0.16 0.08 -0.55 8.25 7.28 2rn5A48 ILE 2 HA -0.11 0.13 0.32 -0.75 4.18 3.76 2rn5A48 ILE 2 HB -0.73 0.09 0.07 -0.04 1.89 1.29 2rn5A48 ILE 2 HG12 -0.03 0.06 -0.06 -0.04 1.49 1.43 2rn5A48 ILE 2 HG13 -0.06 -0.04 -0.10 -0.04 1.21 0.96 2rn5A48 ILE 2 HG23 -0.29 0.02 0.05 -0.04 0.93 0.66 2rn5A48 ILE 2 HD13 0.09 0.01 -0.11 -0.04 0.88 0.82 2rn5A48 VAL 3 H -0.16 0.13 -0.01 -0.55 8.24 7.65 2rn5A48 VAL 3 HA -0.06 0.07 0.32 -0.75 4.13 3.71 2rn5A48 VAL 3 HB -0.07 -0.03 0.10 -0.04 2.12 2.08 2rn5A48 VAL 3 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.82 2rn5A48 VAL 3 HG23 -0.07 0.01 0.05 -0.04 0.95 0.90 2rn5A48 GLU 4 H -0.06 0.10 -0.22 -0.55 8.60 7.87 2rn5A48 GLU 4 HA -0.02 0.05 0.27 -0.75 4.29 3.84 2rn5A48 GLU 4 HB2 -0.01 0.03 0.11 -0.04 2.09 2.17 2rn5A48 GLU 4 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.92 2rn5A48 GLU 4 HG2 -0.05 -0.16 -0.16 -0.04 2.34 1.93 2rn5A48 GLU 4 HG3 -0.02 0.15 -0.17 -0.04 2.34 2.26 2rn5A48 GLN 5 H -0.03 0.22 -0.78 -0.55 8.47 7.33 2rn5A48 GLN 5 HA 0.00 0.13 0.82 -0.75 4.36 4.55 2rn5A48 GLN 5 HB2 0.01 0.09 -0.03 -0.04 2.15 2.19 2rn5A48 GLN 5 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 2rn5A48 GLN 5 HG2 0.02 -0.02 -0.21 -0.04 2.40 2.15 2rn5A48 GLN 5 HG3 0.02 -0.00 0.05 -0.04 2.39 2.41 2rn5A48 GLN 5 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 2rn5A48 GLN 5 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 2rn5A48 CYS 6 H -0.02 0.60 0.21 -0.55 8.50 8.75 2rn5A48 CYS 6 HA 0.00 0.05 0.29 -0.75 4.58 4.18 2rn5A48 CYS 6 HB2 -0.02 0.02 0.08 -0.04 2.97 3.01 2rn5A48 CYS 6 HB3 -0.00 -0.00 0.01 -0.04 2.97 2.93 2rn5A48 CYS 7 H -0.01 0.37 -0.15 -0.55 8.50 8.15 2rn5A48 CYS 7 HA -0.01 0.04 0.49 -0.75 4.58 4.35 2rn5A48 CYS 7 HB2 -0.01 0.02 -0.00 -0.04 2.97 2.94 2rn5A48 CYS 7 HB3 -0.01 -0.03 -0.02 -0.04 2.97 2.87 2rn5A48 THR 8 H -0.00 0.15 -0.29 -0.55 8.28 7.59 2rn5A48 THR 8 HA -0.00 0.10 0.66 -0.75 4.39 4.40 2rn5A48 THR 8 HB 0.00 -0.03 -0.02 -0.04 4.32 4.23 2rn5A48 THR 8 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.03 2rn5A48 SER 9 H 0.00 0.49 0.17 -0.55 8.46 8.57 2rn5A48 SER 9 HA 0.01 0.09 0.74 -0.75 4.49 4.57 2rn5A48 SER 9 HB2 0.01 0.05 0.00 -0.04 3.95 3.97 2rn5A48 SER 9 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2rn5A48 ILE 10 H 0.01 0.09 0.12 -0.55 8.25 7.92 2rn5A48 ILE 10 HA 0.01 0.18 0.80 -0.75 4.18 4.42 2rn5A48 ILE 10 HB 0.01 0.02 0.09 -0.04 1.89 1.97 2rn5A48 ILE 10 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 2rn5A48 ILE 10 HG13 0.01 0.05 0.08 -0.04 1.21 1.31 2rn5A48 ILE 10 HG23 0.01 -0.02 0.01 -0.04 0.93 0.89 2rn5A48 ILE 10 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2rn5A48 CYS 11 H 0.02 0.21 0.17 -0.55 8.50 8.35 2rn5A48 CYS 11 HA 0.04 0.15 0.78 -0.75 4.58 4.79 2rn5A48 CYS 11 HB2 0.04 -0.07 0.06 -0.04 2.97 2.96 2rn5A48 CYS 11 HB3 0.02 0.09 -0.24 -0.04 2.97 2.80 2rn5A48 SER 12 H 0.06 0.14 0.15 -0.55 8.46 8.27 2rn5A48 SER 12 HA 0.05 0.22 0.71 -0.75 4.49 4.71 2rn5A48 SER 12 HB2 0.07 0.15 0.04 -0.04 3.95 4.17 2rn5A48 SER 12 HB3 0.13 -0.05 0.10 -0.04 3.93 4.07 2rn5A48 LEU 13 H 0.06 0.24 0.19 -0.55 8.37 8.32 2rn5A48 LEU 13 HA 0.04 0.11 0.50 -0.75 4.35 4.25 2rn5A48 LEU 13 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 2rn5A48 LEU 13 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 2rn5A48 LEU 13 HG 0.04 -0.01 0.13 -0.04 1.64 1.76 2rn5A48 LEU 13 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 2rn5A48 LEU 13 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2rn5A48 TYR 14 H 0.17 0.07 -0.20 -0.55 8.29 7.78 2rn5A48 TYR 14 HA 0.01 0.12 0.43 -0.75 4.56 4.37 2rn5A48 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2rn5A48 TYR 14 HB3 0.01 -0.03 0.03 -0.04 2.98 2.95 2rn5A48 TYR 14 HD2 -0.00 -0.01 -0.07 -0.04 7.15 7.02 2rn5A48 TYR 14 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 2rn5A48 GLN 15 H 0.10 0.19 -0.38 -0.55 8.47 7.83 2rn5A48 GLN 15 HA -0.06 0.12 0.56 -0.75 4.36 4.23 2rn5A48 GLN 15 HB2 0.08 0.09 0.14 -0.04 2.15 2.42 2rn5A48 GLN 15 HB3 0.11 0.04 0.04 -0.04 2.02 2.18 2rn5A48 GLN 15 HG2 0.11 0.08 0.00 -0.04 2.40 2.55 2rn5A48 GLN 15 HG3 0.15 -0.12 0.03 -0.04 2.39 2.42 2rn5A48 GLN 15 HE21 0.09 0.04 -0.00 -0.04 6.97 7.06 2rn5A48 GLN 15 HE22 0.06 0.06 0.00 -0.04 7.69 7.78 2rn5A48 LEU 16 H 0.04 0.31 -0.08 -0.55 8.37 8.09 2rn5A48 LEU 16 HA 0.07 0.04 0.52 -0.75 4.35 4.23 2rn5A48 LEU 16 HB2 0.02 0.10 0.19 -0.04 1.64 1.91 2rn5A48 LEU 16 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 2rn5A48 LEU 16 HG 0.03 0.09 -0.04 -0.04 1.64 1.68 2rn5A48 LEU 16 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 2rn5A48 LEU 16 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2rn5A48 GLU 17 H -0.03 0.54 -0.09 -0.55 8.60 8.48 2rn5A48 GLU 17 HA -0.03 0.00 0.40 -0.75 4.29 3.91 2rn5A48 GLU 17 HB2 -0.14 0.06 0.12 -0.04 2.09 2.09 2rn5A48 GLU 17 HB3 -0.09 0.01 0.02 -0.04 1.99 1.89 2rn5A48 GLU 17 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.29 2rn5A48 GLU 17 HG3 0.00 0.08 0.05 -0.04 2.34 2.43 2rn5A48 ASN 18 H -0.21 0.25 -0.38 -0.55 8.53 7.65 2rn5A48 ASN 18 HA -0.28 0.03 0.38 -0.75 4.76 4.14 2rn5A48 ASN 18 HB2 -0.42 0.03 0.16 -0.04 2.88 2.61 2rn5A48 ASN 18 HB3 -0.25 0.13 0.16 -0.04 2.79 2.78 2rn5A48 ASN 18 HD21 -1.13 0.01 -0.15 -0.04 7.03 5.72 2rn5A48 ASN 18 HD22 -0.57 -0.03 -0.06 -0.04 7.74 7.03 2rn5A48 TYR 19 H 0.05 0.29 -0.34 -0.55 8.29 7.74 2rn5A48 TYR 19 HA -0.04 0.11 0.66 -0.75 4.56 4.54 2rn5A48 TYR 19 HB2 -0.03 0.09 0.11 -0.04 3.06 3.19 2rn5A48 TYR 19 HB3 -0.03 -0.07 0.14 -0.04 2.98 2.98 2rn5A48 TYR 19 HD2 -0.03 0.15 0.05 -0.04 7.15 7.28 2rn5A48 TYR 19 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.77 2rn5A48 CYS 20 H -0.01 0.34 -0.35 -0.55 8.50 7.93 2rn5A48 CYS 20 HA 0.02 0.02 0.69 -0.75 4.58 4.57 2rn5A48 CYS 20 HB2 -0.02 0.17 0.14 -0.04 2.97 3.23 2rn5A48 CYS 20 HB3 -0.00 -0.13 0.06 -0.04 2.97 2.86 2rn5A48 ASN 21 H 0.00 0.06 0.06 -0.55 8.53 8.11 2rn5A48 ASN 21 HA -0.01 0.24 0.54 -0.75 4.76 4.77 2rn5A48 ASN 21 HB2 -0.00 0.00 0.06 -0.04 2.88 2.89 2rn5A48 ASN 21 HB3 0.00 0.07 -0.04 -0.04 2.79 2.78 2rn5A48 ASN 21 HD21 0.00 -0.00 0.07 -0.04 7.03 7.06 2rn5A48 ASN 21 HD22 0.00 -0.00 0.05 -0.04 7.74 7.75