============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 15.705 -2.602 15.944 -99.200 -91.000 TYR 20 0.840 -0.301 2.050 5.012 -99.200 -91.000 TYR 21 0.840 -6.556 2.080 3.361 -99.200 -91.000 HIS 26 0.900 1.914 -5.896 -5.403 -99.200 -91.000 TYR 27 0.840 4.150 -5.690 3.921 -99.200 -91.000 TYR 36 0.840 -6.703 -4.862 4.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ru5A2 TYR 1 HA 0.01 -0.06 0.17 -0.75 4.56 3.92 1ru5A2 TYR 1 HB2 0.01 -0.06 0.01 -0.04 3.06 2.98 1ru5A2 TYR 1 HB3 0.01 0.15 -0.02 -0.04 2.98 3.08 1ru5A2 TYR 1 HD2 0.01 0.02 0.02 -0.04 7.15 7.15 1ru5A2 TYR 1 HE2 0.00 -0.02 0.00 -0.04 6.85 6.80 1ru5A2 PRO 2 HA 0.04 0.05 0.61 -0.51 4.44 4.64 1ru5A2 PRO 2 HB2 0.05 0.15 0.03 -0.04 2.28 2.47 1ru5A2 PRO 2 HB3 0.02 -0.02 0.12 -0.04 2.02 2.09 1ru5A2 PRO 2 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 1ru5A2 PRO 2 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1ru5A2 PRO 2 HD2 0.19 0.08 0.16 -0.04 3.68 4.06 1ru5A2 PRO 2 HD3 -0.14 0.08 0.14 -0.04 3.65 3.69 1ru5A2 ALA 3 H 0.06 0.05 0.15 -0.55 8.40 8.11 1ru5A2 ALA 3 HA 0.08 0.11 0.59 -0.75 4.34 4.36 1ru5A2 ALA 3 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1ru5A2 LYS 4 H 0.10 0.22 0.15 -0.55 8.42 8.34 1ru5A2 LYS 4 HA 0.09 0.14 0.66 -0.75 4.32 4.46 1ru5A2 LYS 4 HB2 0.03 0.05 -0.02 -0.04 1.87 1.88 1ru5A2 LYS 4 HB3 0.06 0.08 -0.22 -0.04 1.79 1.67 1ru5A2 LYS 4 HG2 0.03 0.01 -0.11 -0.04 1.46 1.35 1ru5A2 LYS 4 HG3 0.05 -0.05 -0.04 -0.04 1.46 1.38 1ru5A2 LYS 4 HD2 0.03 -0.08 -0.18 -0.04 1.69 1.41 1ru5A2 LYS 4 HD3 0.02 0.18 -0.65 -0.04 1.68 1.18 1ru5A2 LYS 4 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.86 1ru5A2 LYS 4 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.85 1ru5A2 PRO 5 HA -0.18 0.01 0.51 -0.51 4.44 4.27 1ru5A2 PRO 5 HB2 -0.23 0.10 0.01 -0.04 2.28 2.12 1ru5A2 PRO 5 HB3 -1.30 -0.00 0.08 -0.04 2.02 0.75 1ru5A2 PRO 5 HG2 -0.08 0.03 0.07 -0.04 2.03 2.01 1ru5A2 PRO 5 HG3 -0.22 0.03 0.06 -0.04 2.03 1.86 1ru5A2 PRO 5 HD2 -0.02 0.10 0.16 -0.04 3.68 3.89 1ru5A2 PRO 5 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1ru5A2 GLU 6 H 0.08 0.06 0.19 -0.55 8.60 8.40 1ru5A2 GLU 6 HA 0.01 0.07 0.47 -0.75 4.29 4.09 1ru5A2 GLU 6 HB2 0.09 0.01 0.15 -0.04 2.09 2.30 1ru5A2 GLU 6 HB3 0.09 -0.03 0.00 -0.04 1.99 2.01 1ru5A2 GLU 6 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1ru5A2 GLU 6 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1ru5A2 ALA 7 H -0.06 0.24 0.18 -0.55 8.40 8.21 1ru5A2 ALA 7 HA -0.39 0.10 0.67 -0.75 4.34 3.96 1ru5A2 ALA 7 HB3 -0.47 0.03 -0.11 -0.04 1.41 0.82 1ru5A2 PRO 8 HA -0.04 0.11 0.53 -0.51 4.44 4.53 1ru5A2 PRO 8 HB2 -0.02 0.01 -0.14 -0.04 2.28 2.08 1ru5A2 PRO 8 HB3 -0.00 0.00 -0.09 -0.04 2.02 1.89 1ru5A2 PRO 8 HG2 -0.07 0.03 0.03 -0.04 2.03 1.97 1ru5A2 PRO 8 HG3 0.03 0.03 -0.07 -0.04 2.03 1.97 1ru5A2 PRO 8 HD2 -0.47 0.12 0.20 -0.04 3.68 3.48 1ru5A2 PRO 8 HD3 -0.31 0.12 0.19 -0.04 3.65 3.62 1ru5A2 GLY 9 H -0.03 0.38 0.15 -0.55 8.43 8.38 1ru5A2 GLY 9 HA2 -0.03 -0.00 0.35 -0.51 4.01 3.82 1ru5A2 GLY 9 HA3 -0.04 0.11 0.21 -0.51 4.01 3.78 1ru5A2 GLU 10 H -0.02 0.11 0.07 -0.55 8.60 8.22 1ru5A2 GLU 10 HA -0.01 -0.04 0.36 -0.75 4.29 3.84 1ru5A2 GLU 10 HB2 -0.02 -0.02 -0.03 -0.04 2.09 1.98 1ru5A2 GLU 10 HB3 -0.01 0.11 0.17 -0.04 1.99 2.22 1ru5A2 GLU 10 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.31 1ru5A2 GLU 10 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1ru5A2 ASP 11 H -0.01 0.02 -0.03 -0.55 8.40 7.83 1ru5A2 ASP 11 HA -0.01 -0.06 0.33 -0.75 4.63 4.13 1ru5A2 ASP 11 HB2 -0.01 -0.00 -0.26 -0.04 2.71 2.40 1ru5A2 ASP 11 HB3 -0.00 0.06 0.26 -0.04 2.70 2.98 1ru5A2 ALA 12 H -0.00 0.16 -0.03 -0.55 8.40 7.98 1ru5A2 ALA 12 HA 0.00 0.10 0.69 -0.75 4.34 4.38 1ru5A2 ALA 12 HB3 -0.00 0.04 -0.14 -0.04 1.41 1.27 1ru5A2 SER 13 H 0.00 0.15 0.10 -0.55 8.46 8.17 1ru5A2 SER 13 HA 0.00 0.17 0.51 -0.75 4.49 4.42 1ru5A2 SER 13 HB2 0.00 0.10 0.17 -0.04 3.95 4.18 1ru5A2 SER 13 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 1ru5A2 PRO 14 HA 0.01 0.13 0.42 -0.51 4.44 4.49 1ru5A2 PRO 14 HB2 -0.00 0.06 0.06 -0.04 2.28 2.35 1ru5A2 PRO 14 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 1ru5A2 PRO 14 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 1ru5A2 PRO 14 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1ru5A2 PRO 14 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1ru5A2 PRO 14 HD3 0.00 0.18 0.24 -0.04 3.65 4.04 1ru5A2 GLU 15 H 0.00 0.08 -0.36 -0.55 8.60 7.78 1ru5A2 GLU 15 HA 0.01 0.12 0.50 -0.75 4.29 4.16 1ru5A2 GLU 15 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1ru5A2 GLU 15 HB3 0.01 0.06 -0.07 -0.04 1.99 1.95 1ru5A2 GLU 15 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 1ru5A2 GLU 15 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 1ru5A2 GLU 16 H 0.02 0.31 -0.34 -0.55 8.60 8.04 1ru5A2 GLU 16 HA 0.04 0.09 0.35 -0.75 4.29 4.01 1ru5A2 GLU 16 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 1ru5A2 GLU 16 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 1ru5A2 GLU 16 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1ru5A2 GLU 16 HG3 0.03 -0.00 0.04 -0.04 2.34 2.36 1ru5A2 LEU 17 H 0.04 0.24 -0.29 -0.55 8.37 7.81 1ru5A2 LEU 17 HA 0.14 0.08 0.51 -0.75 4.35 4.32 1ru5A2 LEU 17 HB2 0.04 0.02 0.12 -0.04 1.64 1.77 1ru5A2 LEU 17 HB3 0.03 0.08 0.09 -0.04 1.64 1.80 1ru5A2 LEU 17 HG 0.06 0.02 0.03 -0.04 1.64 1.71 1ru5A2 LEU 17 HD13 0.20 -0.01 -0.00 -0.04 0.93 1.08 1ru5A2 LEU 17 HD23 0.09 0.00 0.04 -0.04 0.89 0.98 1ru5A2 SER 18 H 0.03 0.29 -0.25 -0.55 8.46 7.99 1ru5A2 SER 18 HA 0.01 0.02 0.40 -0.75 4.49 4.17 1ru5A2 SER 18 HB2 0.01 0.17 0.12 -0.04 3.95 4.21 1ru5A2 SER 18 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.96 1ru5A2 ARG 19 H 0.07 0.27 -0.46 -0.55 8.46 7.79 1ru5A2 ARG 19 HA 0.05 0.03 0.47 -0.75 4.34 4.13 1ru5A2 ARG 19 HB2 0.04 -0.04 0.08 -0.04 1.90 1.95 1ru5A2 ARG 19 HB3 0.05 0.02 0.14 -0.04 1.80 1.97 1ru5A2 ARG 19 HG2 0.06 -0.09 0.03 -0.04 1.67 1.62 1ru5A2 ARG 19 HG3 0.11 0.15 -0.05 -0.04 1.67 1.84 1ru5A2 ARG 19 HD2 0.10 -0.02 -0.31 -0.04 3.22 2.95 1ru5A2 ARG 19 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.16 1ru5A2 TYR 20 H 0.23 0.39 -0.22 -0.55 8.29 8.14 1ru5A2 TYR 20 HA 0.03 0.08 0.42 -0.75 4.56 4.34 1ru5A2 TYR 20 HB2 0.05 0.00 0.17 -0.04 3.06 3.24 1ru5A2 TYR 20 HB3 0.14 0.15 0.28 -0.04 2.98 3.50 1ru5A2 TYR 20 HD2 0.06 0.02 0.08 -0.04 7.15 7.27 1ru5A2 TYR 20 HE2 -0.07 0.04 -0.03 -0.04 6.85 6.74 1ru5A2 TYR 21 H 0.29 0.42 0.04 -0.55 8.29 8.49 1ru5A2 TYR 21 HA -0.29 0.03 0.42 -0.75 4.56 3.96 1ru5A2 TYR 21 HB2 -0.02 0.09 0.15 -0.04 3.06 3.23 1ru5A2 TYR 21 HB3 -0.07 0.02 -0.01 -0.04 2.98 2.88 1ru5A2 TYR 21 HD2 0.04 0.02 0.04 -0.04 7.15 7.21 1ru5A2 TYR 21 HE2 0.10 0.00 0.01 -0.04 6.85 6.92 1ru5A2 ALA 22 H 0.06 0.30 -0.41 -0.55 8.40 7.81 1ru5A2 ALA 22 HA -0.03 0.03 0.54 -0.75 4.34 4.11 1ru5A2 ALA 22 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 1ru5A2 SER 23 H 0.02 0.53 -0.04 -0.55 8.46 8.42 1ru5A2 SER 23 HA 0.10 -0.02 0.44 -0.75 4.49 4.26 1ru5A2 SER 23 HB2 0.10 0.20 0.24 -0.04 3.95 4.45 1ru5A2 SER 23 HB3 0.09 0.06 0.07 -0.04 3.93 4.10 1ru5A2 LEU 24 H -0.21 0.69 -0.12 -0.55 8.37 8.18 1ru5A2 LEU 24 HA -0.14 0.01 0.40 -0.75 4.35 3.86 1ru5A2 LEU 24 HB2 -0.43 0.17 0.17 -0.04 1.64 1.50 1ru5A2 LEU 24 HB3 -0.28 -0.05 0.01 -0.04 1.64 1.28 1ru5A2 LEU 24 HG -0.89 0.12 -0.01 -0.04 1.64 0.81 1ru5A2 LEU 24 HD13 -0.87 -0.03 -0.06 -0.04 0.93 -0.07 1ru5A2 LEU 24 HD23 -0.24 -0.01 0.01 -0.04 0.89 0.61 1ru5A2 ARG 25 H -0.20 0.42 -0.12 -0.55 8.46 8.01 1ru5A2 ARG 25 HA -0.19 0.01 0.62 -0.75 4.34 4.03 1ru5A2 ARG 25 HB2 -0.15 0.13 0.23 -0.04 1.90 2.07 1ru5A2 ARG 25 HB3 -0.05 0.00 0.02 -0.04 1.80 1.73 1ru5A2 ARG 25 HG2 -0.12 -0.01 0.05 -0.04 1.67 1.55 1ru5A2 ARG 25 HG3 -0.19 -0.04 0.11 -0.04 1.67 1.51 1ru5A2 ARG 25 HD2 -0.51 -0.03 0.04 -0.04 3.22 2.68 1ru5A2 ARG 25 HD3 -0.72 0.00 0.06 -0.04 3.22 2.52 1ru5A2 HIS 26 H 0.09 0.53 -0.09 -0.55 8.41 8.39 1ru5A2 HIS 26 HA -0.01 0.00 0.41 -0.75 4.63 4.27 1ru5A2 HIS 26 HB2 -0.00 0.10 0.13 -0.04 3.26 3.44 1ru5A2 HIS 26 HB3 0.03 0.06 0.09 -0.04 3.20 3.34 1ru5A2 HIS 26 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.93 1ru5A2 HIS 26 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1ru5A2 TYR 27 H 0.19 0.52 -0.29 -0.55 8.29 8.16 1ru5A2 TYR 27 HA -0.03 0.00 0.46 -0.75 4.56 4.24 1ru5A2 TYR 27 HB2 -0.01 0.15 0.18 -0.04 3.06 3.33 1ru5A2 TYR 27 HB3 -0.01 0.08 0.13 -0.04 2.98 3.14 1ru5A2 TYR 27 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1ru5A2 TYR 27 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1ru5A2 LEU 28 H 0.09 0.49 -0.01 -0.55 8.37 8.40 1ru5A2 LEU 28 HA 0.05 -0.07 0.55 -0.75 4.35 4.12 1ru5A2 LEU 28 HB2 0.07 0.15 0.19 -0.04 1.64 2.01 1ru5A2 LEU 28 HB3 0.02 0.18 0.27 -0.04 1.64 2.06 1ru5A2 LEU 28 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 1ru5A2 LEU 28 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.70 1ru5A2 LEU 28 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1ru5A2 ASN 29 H -0.02 0.41 -0.24 -0.55 8.53 8.13 1ru5A2 ASN 29 HA -0.05 0.02 0.41 -0.75 4.76 4.39 1ru5A2 ASN 29 HB2 -0.13 0.13 0.13 -0.04 2.88 2.96 1ru5A2 ASN 29 HB3 -0.12 -0.02 0.07 -0.04 2.79 2.67 1ru5A2 ASN 29 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 1ru5A2 ASN 29 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 1ru5A2 LEU 30 H -0.14 0.25 -0.62 -0.55 8.37 7.31 1ru5A2 LEU 30 HA -0.15 0.09 0.62 -0.75 4.35 4.15 1ru5A2 LEU 30 HB2 -0.28 0.10 0.25 -0.04 1.64 1.67 1ru5A2 LEU 30 HB3 -0.32 -0.04 0.12 -0.04 1.64 1.35 1ru5A2 LEU 30 HG -0.17 -0.00 0.05 -0.04 1.64 1.48 1ru5A2 LEU 30 HD13 -0.21 0.01 -0.02 -0.04 0.93 0.67 1ru5A2 LEU 30 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.62 1ru5A2 VAL 31 H -0.16 0.48 0.17 -0.55 8.24 8.17 1ru5A2 VAL 31 HA -0.08 0.11 0.51 -0.75 4.13 3.92 1ru5A2 VAL 31 HB -0.05 0.05 0.12 -0.04 2.12 2.21 1ru5A2 VAL 31 HG13 -0.00 -0.06 -0.11 -0.04 0.97 0.76 1ru5A2 VAL 31 HG23 -0.10 -0.00 0.00 -0.04 0.95 0.81 1ru5A2 THR 32 H -0.05 0.36 -0.37 -0.55 8.28 7.67 1ru5A2 THR 32 HA -0.02 0.12 0.25 -0.75 4.39 3.99 1ru5A2 THR 32 HB -0.04 0.13 -0.08 -0.04 4.32 4.29 1ru5A2 THR 32 HG23 -0.03 0.02 -0.23 -0.04 1.22 0.94 1ru5A2 ARG 33 H -0.01 -0.02 -0.80 -0.55 8.46 7.08 1ru5A2 ARG 33 HA 0.01 0.07 0.55 -0.75 4.34 4.22 1ru5A2 ARG 33 HB2 -0.00 0.21 -0.10 -0.04 1.90 1.97 1ru5A2 ARG 33 HB3 0.00 -0.07 0.11 -0.04 1.80 1.81 1ru5A2 ARG 33 HG2 0.00 -0.00 0.10 -0.04 1.67 1.73 1ru5A2 ARG 33 HG3 -0.01 0.09 -0.24 -0.04 1.67 1.47 1ru5A2 ARG 33 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1ru5A2 ARG 33 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 1ru5A2 GLN 34 H 0.03 0.15 -0.07 -0.55 8.47 8.02 1ru5A2 GLN 34 HA 0.04 0.20 0.84 -0.75 4.36 4.69 1ru5A2 GLN 34 HB2 0.06 -0.06 -0.03 -0.04 2.15 2.09 1ru5A2 GLN 34 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 1ru5A2 GLN 34 HG2 0.09 0.06 -0.08 -0.04 2.40 2.43 1ru5A2 GLN 34 HG3 0.07 0.04 -0.03 -0.04 2.39 2.44 1ru5A2 GLN 34 HE21 0.10 0.02 -0.04 -0.04 6.97 7.00 1ru5A2 GLN 34 HE22 0.24 -0.00 -0.04 -0.04 7.69 7.84 1ru5A2 ARG 35 H 0.03 0.24 -0.06 -0.55 8.46 8.13 1ru5A2 ARG 35 HA 0.06 -0.03 0.40 -0.75 4.34 4.02 1ru5A2 ARG 35 HB2 0.02 0.00 0.13 -0.04 1.90 2.00 1ru5A2 ARG 35 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 1ru5A2 ARG 35 HG2 0.03 -0.00 0.01 -0.04 1.67 1.66 1ru5A2 ARG 35 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 1ru5A2 ARG 35 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1ru5A2 ARG 35 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1ru5A2 TYR 36 H 0.16 0.08 0.16 -0.55 8.29 8.14 1ru5A2 TYR 36 HA -0.03 0.14 0.28 -0.75 4.56 4.19 1ru5A2 TYR 36 HB2 -0.02 0.08 0.09 -0.04 3.06 3.16 1ru5A2 TYR 36 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.01 1ru5A2 TYR 36 HD2 -0.07 0.01 0.01 -0.04 7.15 7.06 1ru5A2 TYR 36 HE2 -0.17 -0.01 0.01 -0.04 6.85 6.63