============================================================================= 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 6.775 -7.100 3.837 -99.200 -91.000 TYR 19 0.840 -2.346 -0.571 1.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A19 GLY 1 HA2 0.15 0.07 0.13 -0.51 4.01 3.85 2rn5A19 GLY 1 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.63 2rn5A19 ILE 2 H -0.34 0.12 0.11 -0.55 8.25 7.59 2rn5A19 ILE 2 HA -0.18 0.22 0.81 -0.75 4.18 4.28 2rn5A19 ILE 2 HB -1.35 0.09 -0.01 -0.04 1.89 0.58 2rn5A19 ILE 2 HG12 -0.27 0.05 -0.06 -0.04 1.49 1.17 2rn5A19 ILE 2 HG13 -0.18 -0.05 -0.09 -0.04 1.21 0.86 2rn5A19 ILE 2 HG23 -0.50 0.01 -0.01 -0.04 0.93 0.39 2rn5A19 ILE 2 HD13 -0.04 0.00 -0.15 -0.04 0.88 0.65 2rn5A19 VAL 3 H -0.14 0.12 0.06 -0.55 8.24 7.74 2rn5A19 VAL 3 HA -0.08 0.13 0.21 -0.75 4.13 3.64 2rn5A19 VAL 3 HB -0.07 0.02 0.11 -0.04 2.12 2.13 2rn5A19 VAL 3 HG13 -0.04 0.01 0.00 -0.04 0.97 0.90 2rn5A19 VAL 3 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.89 2rn5A19 GLU 4 H -0.04 0.13 -0.15 -0.55 8.60 8.00 2rn5A19 GLU 4 HA -0.02 0.06 0.59 -0.75 4.29 4.17 2rn5A19 GLU 4 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 2rn5A19 GLU 4 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2rn5A19 GLU 4 HG2 -0.01 0.07 -0.19 -0.04 2.34 2.18 2rn5A19 GLU 4 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.29 2rn5A19 GLN 5 H -0.03 0.05 -0.48 -0.55 8.47 7.46 2rn5A19 GLN 5 HA -0.00 0.03 0.27 -0.75 4.36 3.91 2rn5A19 GLN 5 HB2 -0.00 0.16 0.08 -0.04 2.15 2.35 2rn5A19 GLN 5 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 2rn5A19 GLN 5 HG2 0.02 -0.02 -0.09 -0.04 2.40 2.27 2rn5A19 GLN 5 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 2rn5A19 GLN 5 HE21 0.05 0.51 0.16 -0.04 6.97 7.66 2rn5A19 GLN 5 HE22 0.14 -0.07 -0.02 -0.04 7.69 7.70 2rn5A19 CYS 6 H -0.04 0.38 -0.29 -0.55 8.50 7.99 2rn5A19 CYS 6 HA -0.01 0.06 0.58 -0.75 4.58 4.46 2rn5A19 CYS 6 HB2 -0.05 0.06 0.01 -0.04 2.97 2.96 2rn5A19 CYS 6 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.85 2rn5A19 CYS 7 H -0.02 0.22 -0.06 -0.55 8.50 8.09 2rn5A19 CYS 7 HA -0.01 0.10 0.69 -0.75 4.58 4.61 2rn5A19 CYS 7 HB2 -0.02 -0.03 0.11 -0.04 2.97 2.99 2rn5A19 CYS 7 HB3 -0.02 -0.05 0.16 -0.04 2.97 3.02 2rn5A19 THR 8 H -0.01 0.18 0.19 -0.55 8.28 8.09 2rn5A19 THR 8 HA -0.00 0.07 0.65 -0.75 4.39 4.35 2rn5A19 THR 8 HB -0.00 0.08 0.16 -0.04 4.32 4.51 2rn5A19 THR 8 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 2rn5A19 SER 9 H -0.00 0.42 0.02 -0.55 8.46 8.35 2rn5A19 SER 9 HA 0.00 0.09 0.68 -0.75 4.49 4.51 2rn5A19 SER 9 HB2 0.00 0.07 0.08 -0.04 3.95 4.06 2rn5A19 SER 9 HB3 0.01 -0.05 0.16 -0.04 3.93 4.01 2rn5A19 ILE 10 H 0.01 0.05 0.14 -0.55 8.25 7.90 2rn5A19 ILE 10 HA 0.00 0.20 0.75 -0.75 4.18 4.38 2rn5A19 ILE 10 HB 0.01 -0.05 0.06 -0.04 1.89 1.86 2rn5A19 ILE 10 HG12 0.00 0.10 -0.11 -0.04 1.49 1.44 2rn5A19 ILE 10 HG13 0.01 -0.04 0.02 -0.04 1.21 1.15 2rn5A19 ILE 10 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 2rn5A19 ILE 10 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.83 2rn5A19 CYS 11 H 0.01 0.22 0.22 -0.55 8.50 8.40 2rn5A19 CYS 11 HA 0.03 0.11 0.86 -0.75 4.58 4.83 2rn5A19 CYS 11 HB2 0.03 -0.10 0.01 -0.04 2.97 2.87 2rn5A19 CYS 11 HB3 0.01 0.27 -0.38 -0.04 2.97 2.82 2rn5A19 SER 12 H 0.06 0.15 0.18 -0.55 8.46 8.30 2rn5A19 SER 12 HA 0.04 0.23 0.80 -0.75 4.49 4.80 2rn5A19 SER 12 HB2 0.06 0.14 0.07 -0.04 3.95 4.18 2rn5A19 SER 12 HB3 0.12 -0.01 0.11 -0.04 3.93 4.11 2rn5A19 LEU 13 H 0.06 0.23 0.18 -0.55 8.37 8.29 2rn5A19 LEU 13 HA 0.04 0.11 0.48 -0.75 4.35 4.22 2rn5A19 LEU 13 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 2rn5A19 LEU 13 HB3 0.04 0.06 0.10 -0.04 1.64 1.80 2rn5A19 LEU 13 HG 0.03 -0.01 0.13 -0.04 1.64 1.75 2rn5A19 LEU 13 HD13 0.02 0.02 0.03 -0.04 0.93 0.97 2rn5A19 LEU 13 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2rn5A19 TYR 14 H 0.18 0.05 -0.25 -0.55 8.29 7.72 2rn5A19 TYR 14 HA 0.02 0.12 0.43 -0.75 4.56 4.37 2rn5A19 TYR 14 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 2rn5A19 TYR 14 HB3 0.02 -0.03 0.03 -0.04 2.98 2.95 2rn5A19 TYR 14 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2rn5A19 TYR 14 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2rn5A19 GLN 15 H 0.10 0.24 -0.33 -0.55 8.47 7.93 2rn5A19 GLN 15 HA -0.05 0.13 0.56 -0.75 4.36 4.24 2rn5A19 GLN 15 HB2 0.06 0.09 0.15 -0.04 2.15 2.41 2rn5A19 GLN 15 HB3 0.06 0.06 0.03 -0.04 2.02 2.13 2rn5A19 GLN 15 HG2 0.09 0.07 0.02 -0.04 2.40 2.54 2rn5A19 GLN 15 HG3 0.17 -0.11 -0.02 -0.04 2.39 2.38 2rn5A19 GLN 15 HE21 0.06 0.02 0.02 -0.04 6.97 7.03 2rn5A19 GLN 15 HE22 0.04 0.20 0.11 -0.04 7.69 8.00 2rn5A19 LEU 16 H 0.03 0.24 -0.10 -0.55 8.37 8.00 2rn5A19 LEU 16 HA 0.05 0.05 0.49 -0.75 4.35 4.19 2rn5A19 LEU 16 HB2 0.03 0.11 0.16 -0.04 1.64 1.89 2rn5A19 LEU 16 HB3 0.02 -0.00 0.01 -0.04 1.64 1.63 2rn5A19 LEU 16 HG 0.02 0.07 -0.05 -0.04 1.64 1.64 2rn5A19 LEU 16 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 2rn5A19 LEU 16 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 2rn5A19 GLU 17 H -0.00 0.53 -0.11 -0.55 8.60 8.47 2rn5A19 GLU 17 HA -0.00 0.00 0.31 -0.75 4.29 3.85 2rn5A19 GLU 17 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 2rn5A19 GLU 17 HB3 -0.15 0.13 0.04 -0.04 1.99 1.97 2rn5A19 GLU 17 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 2rn5A19 GLU 17 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2rn5A19 ASN 18 H -0.06 0.23 -0.57 -0.55 8.53 7.58 2rn5A19 ASN 18 HA -0.17 0.04 0.37 -0.75 4.76 4.23 2rn5A19 ASN 18 HB2 -0.19 -0.00 0.12 -0.04 2.88 2.76 2rn5A19 ASN 18 HB3 -0.06 0.15 0.06 -0.04 2.79 2.89 2rn5A19 ASN 18 HD21 -0.18 -0.01 0.06 -0.04 7.03 6.85 2rn5A19 ASN 18 HD22 -0.17 -0.03 0.04 -0.04 7.74 7.54 2rn5A19 TYR 19 H 0.15 0.41 -0.36 -0.55 8.29 7.93 2rn5A19 TYR 19 HA -0.03 0.12 0.66 -0.75 4.56 4.56 2rn5A19 TYR 19 HB2 -0.03 0.12 0.09 -0.04 3.06 3.20 2rn5A19 TYR 19 HB3 -0.02 -0.07 0.11 -0.04 2.98 2.95 2rn5A19 TYR 19 HD2 -0.03 0.10 0.01 -0.04 7.15 7.19 2rn5A19 TYR 19 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 2rn5A19 CYS 20 H 0.02 0.31 -0.21 -0.55 8.50 8.07 2rn5A19 CYS 20 HA 0.03 -0.04 0.52 -0.75 4.58 4.33 2rn5A19 CYS 20 HB2 -0.01 0.15 0.10 -0.04 2.97 3.17 2rn5A19 CYS 20 HB3 0.00 0.03 0.02 -0.04 2.97 2.99 2rn5A19 ASN 21 H 0.01 0.06 0.07 -0.55 8.53 8.12 2rn5A19 ASN 21 HA -0.01 0.19 0.46 -0.75 4.76 4.65 2rn5A19 ASN 21 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 2rn5A19 ASN 21 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 2rn5A19 ASN 21 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2rn5A19 ASN 21 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69