============================================================================= 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 4.482 -7.065 4.800 -99.200 -91.000 TYR 19 0.840 -3.154 -0.114 1.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A44 GLY 1 HA2 0.05 0.03 0.15 -0.51 4.01 3.73 2rn5A44 GLY 1 HA3 -0.05 -0.08 0.17 -0.51 4.01 3.54 2rn5A44 ILE 2 H -0.47 0.13 0.11 -0.55 8.25 7.48 2rn5A44 ILE 2 HA -0.39 0.21 0.69 -0.75 4.18 3.94 2rn5A44 ILE 2 HB -1.33 0.10 0.05 -0.04 1.89 0.67 2rn5A44 ILE 2 HG12 -0.20 0.08 -0.00 -0.04 1.49 1.32 2rn5A44 ILE 2 HG13 -0.17 -0.07 -0.08 -0.04 1.21 0.84 2rn5A44 ILE 2 HG23 -0.27 0.01 0.04 -0.04 0.93 0.67 2rn5A44 ILE 2 HD13 -0.12 0.00 -0.10 -0.04 0.88 0.62 2rn5A44 VAL 3 H -0.16 0.13 0.07 -0.55 8.24 7.74 2rn5A44 VAL 3 HA -0.08 0.09 0.28 -0.75 4.13 3.66 2rn5A44 VAL 3 HB -0.06 0.03 0.09 -0.04 2.12 2.14 2rn5A44 VAL 3 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.90 2rn5A44 VAL 3 HG23 -0.07 0.02 0.05 -0.04 0.95 0.91 2rn5A44 GLU 4 H -0.06 0.11 -0.27 -0.55 8.60 7.83 2rn5A44 GLU 4 HA -0.02 0.07 0.42 -0.75 4.29 4.00 2rn5A44 GLU 4 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 2rn5A44 GLU 4 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 2rn5A44 GLU 4 HG2 -0.02 0.11 -0.29 -0.04 2.34 2.10 2rn5A44 GLU 4 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 2rn5A44 GLN 5 H -0.06 0.20 -0.69 -0.55 8.47 7.38 2rn5A44 GLN 5 HA -0.01 0.15 0.74 -0.75 4.36 4.49 2rn5A44 GLN 5 HB2 -0.05 0.08 0.17 -0.04 2.15 2.31 2rn5A44 GLN 5 HB3 0.00 -0.07 -0.01 -0.04 2.02 1.90 2rn5A44 GLN 5 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.34 2rn5A44 GLN 5 HG3 -0.01 0.06 -0.09 -0.04 2.39 2.31 2rn5A44 GLN 5 HE21 0.02 0.59 0.13 -0.04 6.97 7.67 2rn5A44 GLN 5 HE22 0.21 -0.08 -0.02 -0.04 7.69 7.76 2rn5A44 CYS 6 H -0.05 0.51 0.14 -0.55 8.50 8.54 2rn5A44 CYS 6 HA -0.01 0.04 0.24 -0.75 4.58 4.09 2rn5A44 CYS 6 HB2 -0.05 -0.01 0.05 -0.04 2.97 2.92 2rn5A44 CYS 6 HB3 -0.03 0.01 0.03 -0.04 2.97 2.95 2rn5A44 CYS 7 H -0.03 0.38 -0.03 -0.55 8.50 8.27 2rn5A44 CYS 7 HA -0.02 0.10 0.66 -0.75 4.58 4.57 2rn5A44 CYS 7 HB2 -0.03 -0.10 0.12 -0.04 2.97 2.92 2rn5A44 CYS 7 HB3 -0.02 0.04 0.11 -0.04 2.97 3.05 2rn5A44 THR 8 H -0.02 0.10 -0.12 -0.55 8.28 7.69 2rn5A44 THR 8 HA -0.01 0.00 0.32 -0.75 4.39 3.95 2rn5A44 THR 8 HB -0.01 0.18 -0.00 -0.04 4.32 4.45 2rn5A44 THR 8 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 2rn5A44 SER 9 H -0.01 0.32 -0.32 -0.55 8.46 7.91 2rn5A44 SER 9 HA -0.00 0.09 0.64 -0.75 4.49 4.46 2rn5A44 SER 9 HB2 0.00 0.12 -0.07 -0.04 3.95 3.96 2rn5A44 SER 9 HB3 0.00 -0.12 0.10 -0.04 3.93 3.88 2rn5A44 ILE 10 H 0.00 0.09 0.10 -0.55 8.25 7.90 2rn5A44 ILE 10 HA 0.00 0.14 0.80 -0.75 4.18 4.36 2rn5A44 ILE 10 HB 0.01 -0.04 0.14 -0.04 1.89 1.95 2rn5A44 ILE 10 HG12 0.00 0.04 0.03 -0.04 1.49 1.52 2rn5A44 ILE 10 HG13 0.00 -0.01 0.00 -0.04 1.21 1.16 2rn5A44 ILE 10 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2rn5A44 ILE 10 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2rn5A44 CYS 11 H 0.01 0.21 0.12 -0.55 8.50 8.29 2rn5A44 CYS 11 HA 0.02 0.14 0.73 -0.75 4.58 4.73 2rn5A44 CYS 11 HB2 0.02 -0.06 0.02 -0.04 2.97 2.90 2rn5A44 CYS 11 HB3 -0.00 0.04 -0.35 -0.04 2.97 2.62 2rn5A44 SER 12 H 0.05 0.14 0.13 -0.55 8.46 8.23 2rn5A44 SER 12 HA 0.05 0.20 0.66 -0.75 4.49 4.64 2rn5A44 SER 12 HB2 0.07 0.16 0.10 -0.04 3.95 4.23 2rn5A44 SER 12 HB3 0.13 -0.05 0.12 -0.04 3.93 4.08 2rn5A44 LEU 13 H 0.06 0.23 0.19 -0.55 8.37 8.30 2rn5A44 LEU 13 HA 0.04 0.12 0.54 -0.75 4.35 4.29 2rn5A44 LEU 13 HB2 0.06 0.00 0.13 -0.04 1.64 1.79 2rn5A44 LEU 13 HB3 0.04 0.05 0.10 -0.04 1.64 1.80 2rn5A44 LEU 13 HG 0.03 0.05 0.06 -0.04 1.64 1.73 2rn5A44 LEU 13 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2rn5A44 LEU 13 HD23 0.03 0.01 0.09 -0.04 0.89 0.98 2rn5A44 TYR 14 H 0.18 0.05 -0.17 -0.55 8.29 7.80 2rn5A44 TYR 14 HA 0.02 0.14 0.48 -0.75 4.56 4.44 2rn5A44 TYR 14 HB2 0.01 0.03 0.08 -0.04 3.06 3.13 2rn5A44 TYR 14 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 2rn5A44 TYR 14 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.03 2rn5A44 TYR 14 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 2rn5A44 GLN 15 H 0.10 0.12 -0.43 -0.55 8.47 7.72 2rn5A44 GLN 15 HA -0.01 0.13 0.55 -0.75 4.36 4.27 2rn5A44 GLN 15 HB2 0.06 0.06 0.15 -0.04 2.15 2.38 2rn5A44 GLN 15 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 2rn5A44 GLN 15 HG2 0.11 0.09 0.02 -0.04 2.40 2.58 2rn5A44 GLN 15 HG3 0.16 -0.10 -0.00 -0.04 2.39 2.41 2rn5A44 GLN 15 HE21 0.09 0.04 0.01 -0.04 6.97 7.07 2rn5A44 GLN 15 HE22 0.06 0.07 0.03 -0.04 7.69 7.80 2rn5A44 LEU 16 H 0.03 0.35 -0.12 -0.55 8.37 8.08 2rn5A44 LEU 16 HA 0.02 0.04 0.49 -0.75 4.35 4.15 2rn5A44 LEU 16 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 2rn5A44 LEU 16 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 2rn5A44 LEU 16 HG 0.01 0.08 -0.02 -0.04 1.64 1.66 2rn5A44 LEU 16 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2rn5A44 LEU 16 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 2rn5A44 GLU 17 H -0.03 0.46 -0.13 -0.55 8.60 8.35 2rn5A44 GLU 17 HA -0.03 0.02 0.40 -0.75 4.29 3.94 2rn5A44 GLU 17 HB2 -0.13 0.03 0.14 -0.04 2.09 2.09 2rn5A44 GLU 17 HB3 -0.09 0.02 0.04 -0.04 1.99 1.92 2rn5A44 GLU 17 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 2rn5A44 GLU 17 HG3 0.01 0.09 0.06 -0.04 2.34 2.45 2rn5A44 ASN 18 H -0.16 0.26 -0.41 -0.55 8.53 7.67 2rn5A44 ASN 18 HA -0.24 0.04 0.37 -0.75 4.76 4.18 2rn5A44 ASN 18 HB2 -0.36 0.06 0.15 -0.04 2.88 2.69 2rn5A44 ASN 18 HB3 -0.05 0.11 0.12 -0.04 2.79 2.92 2rn5A44 ASN 18 HD21 -0.24 -0.00 0.05 -0.04 7.03 6.79 2rn5A44 ASN 18 HD22 -0.13 -0.03 0.03 -0.04 7.74 7.57 2rn5A44 TYR 19 H 0.13 0.32 -0.42 -0.55 8.29 7.77 2rn5A44 TYR 19 HA -0.04 0.10 0.66 -0.75 4.56 4.52 2rn5A44 TYR 19 HB2 -0.04 0.13 0.10 -0.04 3.06 3.20 2rn5A44 TYR 19 HB3 -0.03 -0.08 0.14 -0.04 2.98 2.97 2rn5A44 TYR 19 HD2 -0.03 0.12 0.01 -0.04 7.15 7.20 2rn5A44 TYR 19 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.73 2rn5A44 CYS 20 H -0.01 0.49 -0.35 -0.55 8.50 8.08 2rn5A44 CYS 20 HA 0.02 0.01 0.80 -0.75 4.58 4.65 2rn5A44 CYS 20 HB2 -0.01 0.11 0.19 -0.04 2.97 3.22 2rn5A44 CYS 20 HB3 -0.00 -0.05 -0.03 -0.04 2.97 2.85 2rn5A44 ASN 21 H -0.00 0.08 0.06 -0.55 8.53 8.13 2rn5A44 ASN 21 HA -0.01 0.08 0.33 -0.75 4.76 4.40 2rn5A44 ASN 21 HB2 -0.02 -0.04 -0.01 -0.04 2.88 2.77 2rn5A44 ASN 21 HB3 -0.04 0.19 -0.09 -0.04 2.79 2.82 2rn5A44 ASN 21 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.88 2rn5A44 ASN 21 HD22 -0.02 0.03 -0.10 -0.04 7.74 7.61