============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 11 1.040 1.589 0.769 0.515 -99.200 -91.000 TRP6 11 1.020 2.427 2.811 1.349 -99.200 -91.000 PHE 19 1.000 0.433 8.733 0.819 -99.200 -91.000 TYR 26 0.840 8.299 16.009 6.626 -99.200 -91.000 PHE 30 1.000 5.586 12.277 -3.561 -99.200 -91.000 PHE 37 1.000 5.986 11.557 8.337 -99.200 -91.000 TRP 40 1.040 9.437 0.693 5.680 -99.200 -91.000 TRP6 40 1.020 9.326 1.545 7.876 -99.200 -91.000 TYR 49 0.840 -2.280 4.296 0.603 -99.200 -91.000 TYR 50 0.840 -1.530 12.439 -4.589 -99.200 -91.000 TYR 51 0.840 -0.670 8.341 -8.906 -99.200 -91.000 TRP 53 1.040 -6.459 8.803 1.276 -99.200 -91.000 TRP6 53 1.020 -6.197 11.134 1.534 -99.200 -91.000 TYR 59 0.840 -9.615 10.660 8.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crgA7 GLY 1 HA2 0.02 -0.04 0.16 -0.51 4.01 3.64 2crgA7 GLY 1 HA3 0.01 -0.04 0.15 -0.51 4.01 3.62 2crgA7 SER 2 H 0.01 0.16 0.11 -0.55 8.46 8.20 2crgA7 SER 2 HA 0.01 0.17 0.89 -0.75 4.49 4.82 2crgA7 SER 2 HB2 0.02 0.01 -0.13 -0.04 3.95 3.81 2crgA7 SER 2 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.87 2crgA7 SER 3 H 0.01 0.13 0.14 -0.55 8.46 8.19 2crgA7 SER 3 HA 0.01 0.07 0.49 -0.75 4.49 4.31 2crgA7 SER 3 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2crgA7 SER 3 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 2crgA7 GLY 4 H 0.01 0.15 0.11 -0.55 8.43 8.15 2crgA7 GLY 4 HA2 0.01 0.20 0.75 -0.51 4.01 4.46 2crgA7 GLY 4 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 2crgA7 SER 5 H 0.01 0.31 -0.39 -0.55 8.46 7.84 2crgA7 SER 5 HA 0.01 0.14 0.94 -0.75 4.49 4.83 2crgA7 SER 5 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 2crgA7 SER 5 HB3 0.01 -0.05 -0.12 -0.04 3.93 3.72 2crgA7 SER 6 H 0.01 0.11 0.10 -0.55 8.46 8.13 2crgA7 SER 6 HA 0.01 -0.00 0.37 -0.75 4.49 4.12 2crgA7 SER 6 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 2crgA7 SER 6 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2crgA7 GLY 7 H 0.01 0.06 0.15 -0.55 8.43 8.11 2crgA7 GLY 7 HA2 0.01 -0.09 0.37 -0.51 4.01 3.79 2crgA7 GLY 7 HA3 0.02 0.23 0.76 -0.51 4.01 4.50 2crgA7 MET 8 H 0.02 0.06 0.13 -0.55 8.47 8.14 2crgA7 MET 8 HA 0.04 0.04 0.45 -0.75 4.52 4.30 2crgA7 MET 8 HB2 0.04 -0.02 0.16 -0.04 2.15 2.29 2crgA7 MET 8 HB3 0.02 -0.02 0.14 -0.04 2.03 2.12 2crgA7 MET 8 HG2 0.05 0.06 -0.39 -0.04 2.63 2.31 2crgA7 MET 8 HG3 0.03 0.02 -0.03 -0.04 2.56 2.54 2crgA7 MET 8 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2crgA7 GLU 9 H 0.11 0.06 0.17 -0.55 8.60 8.40 2crgA7 GLU 9 HA 0.09 0.23 0.81 -0.75 4.29 4.66 2crgA7 GLU 9 HB2 0.10 0.02 0.09 -0.04 2.09 2.27 2crgA7 GLU 9 HB3 0.12 0.03 0.06 -0.04 1.99 2.16 2crgA7 GLU 9 HG2 0.52 -0.01 -0.33 -0.04 2.34 2.48 2crgA7 GLU 9 HG3 0.41 -0.00 -0.11 -0.04 2.34 2.61 2crgA7 GLU 10 H 0.09 0.18 0.15 -0.55 8.60 8.47 2crgA7 GLU 10 HA 0.21 0.17 0.87 -0.75 4.29 4.79 2crgA7 GLU 10 HB2 0.06 0.00 0.10 -0.04 2.09 2.21 2crgA7 GLU 10 HB3 0.09 -0.01 -0.09 -0.04 1.99 1.94 2crgA7 GLU 10 HG2 0.09 0.05 -0.09 -0.04 2.34 2.35 2crgA7 GLU 10 HG3 0.06 0.04 -0.11 -0.04 2.34 2.29 2crgA7 TRP 11 H 0.39 0.22 0.11 -0.55 7.97 8.14 2crgA7 TRP 11 HA 0.11 0.15 0.93 -0.75 4.62 5.06 2crgA7 TRP 11 HB2 0.21 0.02 0.09 -0.04 3.23 3.50 2crgA7 TRP 11 HB3 0.23 0.00 -0.08 -0.04 3.23 3.34 2crgA7 TRP 11 HD1 0.08 -0.02 -0.53 -0.04 7.22 6.71 2crgA7 TRP 11 HE1 0.05 -0.01 -0.15 -0.04 10.20 10.05 2crgA7 TRP 11 HE3 0.06 -0.06 -0.42 -0.04 7.59 7.13 2crgA7 TRP 11 HZ2 -0.06 0.01 -0.38 -0.04 7.44 6.96 2crgA7 TRP 11 HZ3 -0.08 0.08 -0.06 -0.04 7.13 7.03 2crgA7 TRP 11 HH2 -0.19 -0.01 0.01 -0.04 7.19 6.96 2crgA7 SER 12 H 0.08 0.17 0.12 -0.55 8.46 8.29 2crgA7 SER 12 HA 0.11 0.13 0.42 -0.75 4.49 4.40 2crgA7 SER 12 HB2 0.05 -0.01 0.15 -0.04 3.95 4.09 2crgA7 SER 12 HB3 0.05 -0.05 0.07 -0.04 3.93 3.96 2crgA7 ALA 13 H 0.10 0.19 0.18 -0.55 8.40 8.33 2crgA7 ALA 13 HA 0.15 0.12 0.37 -0.75 4.34 4.22 2crgA7 ALA 13 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 2crgA7 SER 14 H 0.09 0.08 -0.17 -0.55 8.46 7.91 2crgA7 SER 14 HA 0.09 0.09 0.38 -0.75 4.49 4.29 2crgA7 SER 14 HB2 0.06 0.01 0.09 -0.04 3.95 4.06 2crgA7 SER 14 HB3 0.09 -0.01 0.01 -0.04 3.93 3.98 2crgA7 GLU 15 H 0.15 -0.02 -0.30 -0.55 8.60 7.88 2crgA7 GLU 15 HA 0.23 0.05 0.32 -0.75 4.29 4.14 2crgA7 GLU 15 HB2 0.21 0.05 0.14 -0.04 2.09 2.46 2crgA7 GLU 15 HB3 0.23 0.02 -0.04 -0.04 1.99 2.16 2crgA7 GLU 15 HG2 0.12 0.06 0.05 -0.04 2.34 2.53 2crgA7 GLU 15 HG3 0.13 -0.02 0.06 -0.04 2.34 2.47 2crgA7 ALA 16 H 0.35 0.60 -0.27 -0.55 8.40 8.53 2crgA7 ALA 16 HA 0.02 -0.03 0.30 -0.75 4.34 3.87 2crgA7 ALA 16 HB3 0.30 0.04 0.03 -0.04 1.41 1.75 2crgA7 CYS 17 H 0.12 0.39 -0.05 -0.55 8.50 8.42 2crgA7 CYS 17 HA 0.02 -0.01 0.33 -0.75 4.58 4.16 2crgA7 CYS 17 HB2 0.09 0.10 0.18 -0.04 2.97 3.30 2crgA7 CYS 17 HB3 0.06 -0.01 -0.01 -0.04 2.97 2.97 2crgA7 LEU 18 H 0.12 0.53 -0.13 -0.55 8.37 8.34 2crgA7 LEU 18 HA 0.13 -0.03 0.33 -0.75 4.35 4.03 2crgA7 LEU 18 HB2 0.21 0.25 0.18 -0.04 1.64 2.24 2crgA7 LEU 18 HB3 0.25 -0.05 -0.02 -0.04 1.64 1.79 2crgA7 LEU 18 HG 0.11 -0.02 0.04 -0.04 1.64 1.73 2crgA7 LEU 18 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 2crgA7 LEU 18 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 2crgA7 PHE 19 H 0.25 0.51 -0.06 -0.55 8.34 8.48 2crgA7 PHE 19 HA -0.05 -0.07 0.37 -0.75 4.62 4.13 2crgA7 PHE 19 HB2 -0.06 -0.03 0.14 -0.04 3.15 3.17 2crgA7 PHE 19 HB3 -0.55 0.23 0.21 -0.04 3.06 2.91 2crgA7 PHE 19 HD2 -0.54 -0.02 -0.01 -0.04 7.28 6.67 2crgA7 PHE 19 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.19 2crgA7 PHE 19 HZ 0.15 -0.05 0.04 -0.04 7.32 7.42 2crgA7 GLU 20 H -0.35 0.42 -0.05 -0.55 8.60 8.07 2crgA7 GLU 20 HA -1.08 -0.06 0.38 -0.75 4.29 2.78 2crgA7 GLU 20 HB2 -0.31 0.25 0.20 -0.04 2.09 2.19 2crgA7 GLU 20 HB3 -0.45 -0.04 0.03 -0.04 1.99 1.49 2crgA7 GLU 20 HG2 -0.55 -0.02 0.03 -0.04 2.34 1.76 2crgA7 GLU 20 HG3 -2.10 -0.02 0.06 -0.04 2.34 0.24 2crgA7 GLU 21 H -0.14 0.59 -0.24 -0.55 8.60 8.27 2crgA7 GLU 21 HA -0.08 0.00 0.53 -0.75 4.29 3.99 2crgA7 GLU 21 HB2 0.20 0.01 0.07 -0.04 2.09 2.34 2crgA7 GLU 21 HB3 0.06 -0.06 0.06 -0.04 1.99 2.00 2crgA7 GLU 21 HG2 0.03 0.24 -0.05 -0.04 2.34 2.52 2crgA7 GLU 21 HG3 0.05 -0.09 -0.07 -0.04 2.34 2.20 2crgA7 ALA 22 H -0.07 0.74 0.11 -0.55 8.40 8.64 2crgA7 ALA 22 HA -1.12 -0.03 0.39 -0.75 4.34 2.82 2crgA7 ALA 22 HB3 -0.51 0.00 0.08 -0.04 1.41 0.94 2crgA7 LEU 23 H -0.41 0.58 -0.25 -0.55 8.37 7.74 2crgA7 LEU 23 HA -0.17 0.01 0.53 -0.75 4.35 3.97 2crgA7 LEU 23 HB2 -0.58 0.04 0.07 -0.04 1.64 1.13 2crgA7 LEU 23 HB3 -0.32 0.06 0.10 -0.04 1.64 1.44 2crgA7 LEU 23 HG -0.10 -0.05 -0.14 -0.04 1.64 1.31 2crgA7 LEU 23 HD13 -0.07 0.03 -0.09 -0.04 0.93 0.75 2crgA7 LEU 23 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 2crgA7 GLU 24 H -0.22 0.43 0.03 -0.55 8.60 8.29 2crgA7 GLU 24 HA -0.07 -0.02 0.31 -0.75 4.29 3.76 2crgA7 GLU 24 HB2 -0.05 -0.06 0.09 -0.04 2.09 2.03 2crgA7 GLU 24 HB3 -0.12 0.08 0.20 -0.04 1.99 2.11 2crgA7 GLU 24 HG2 -0.08 0.12 0.23 -0.04 2.34 2.57 2crgA7 GLU 24 HG3 -0.05 0.04 -0.34 -0.04 2.34 1.96 2crgA7 LYS 25 H -0.13 0.55 -0.42 -0.55 8.42 7.86 2crgA7 LYS 25 HA -0.08 0.03 0.52 -0.75 4.32 4.03 2crgA7 LYS 25 HB2 -0.01 0.08 0.06 -0.04 1.87 1.96 2crgA7 LYS 25 HB3 -0.21 -0.08 0.12 -0.04 1.79 1.58 2crgA7 LYS 25 HG2 -0.18 0.01 -0.05 -0.04 1.46 1.21 2crgA7 LYS 25 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.33 2crgA7 LYS 25 HD2 0.12 -0.03 -0.04 -0.04 1.69 1.70 2crgA7 LYS 25 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.47 2crgA7 LYS 25 HE2 -0.20 -0.03 -0.04 -0.04 2.99 2.69 2crgA7 LYS 25 HE3 -0.24 0.02 -0.05 -0.04 2.99 2.67 2crgA7 TYR 26 H -0.18 0.53 0.12 -0.55 8.29 8.20 2crgA7 TYR 26 HA -0.08 0.06 0.65 -0.75 4.56 4.43 2crgA7 TYR 26 HB2 -0.30 0.25 0.27 -0.04 3.06 3.24 2crgA7 TYR 26 HB3 -0.16 -0.13 -0.00 -0.04 2.98 2.65 2crgA7 TYR 26 HD2 -0.29 0.01 0.01 -0.04 7.15 6.84 2crgA7 TYR 26 HE2 0.20 -0.01 -0.04 -0.04 6.85 6.95 2crgA7 GLY 27 H -0.05 0.21 0.35 -0.55 8.43 8.39 2crgA7 GLY 27 HA2 -0.08 0.15 0.31 -0.51 4.01 3.87 2crgA7 GLY 27 HA3 -0.06 0.15 0.95 -0.51 4.01 4.54 2crgA7 LYS 28 H -0.13 0.24 0.08 -0.55 8.42 8.05 2crgA7 LYS 28 HA -0.38 0.09 0.48 -0.75 4.32 3.75 2crgA7 LYS 28 HB2 -0.19 0.04 0.18 -0.04 1.87 1.86 2crgA7 LYS 28 HB3 -0.31 -0.02 0.21 -0.04 1.79 1.63 2crgA7 LYS 28 HG2 -0.13 -0.02 0.02 -0.04 1.46 1.28 2crgA7 LYS 28 HG3 -0.11 0.04 0.06 -0.04 1.46 1.41 2crgA7 LYS 28 HD2 -0.11 0.03 0.00 -0.04 1.69 1.57 2crgA7 LYS 28 HD3 -0.21 -0.03 0.04 -0.04 1.68 1.44 2crgA7 LYS 28 HE2 -0.22 -0.01 -0.11 -0.04 2.99 2.61 2crgA7 LYS 28 HE3 -0.23 0.03 -0.05 -0.04 2.99 2.70 2crgA7 ASP 29 H -0.27 0.71 -0.76 -0.55 8.40 7.54 2crgA7 ASP 29 HA -0.36 0.18 0.87 -0.75 4.63 4.57 2crgA7 ASP 29 HB2 -0.20 0.10 -0.14 -0.04 2.71 2.44 2crgA7 ASP 29 HB3 -0.27 -0.22 0.12 -0.04 2.70 2.29 2crgA7 PHE 30 H -0.84 0.27 -0.07 -0.55 8.34 7.15 2crgA7 PHE 30 HA -0.06 0.09 0.36 -0.75 4.62 4.26 2crgA7 PHE 30 HB2 -0.04 -0.00 -0.01 -0.04 3.15 3.06 2crgA7 PHE 30 HB3 -0.02 0.11 0.12 -0.04 3.06 3.24 2crgA7 PHE 30 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.18 2crgA7 PHE 30 HE2 -0.10 0.03 -0.02 -0.04 7.38 7.25 2crgA7 PHE 30 HZ -0.25 0.03 -0.01 -0.04 7.32 7.04 2crgA7 ASN 31 H -0.09 0.01 -0.53 -0.55 8.53 7.38 2crgA7 ASN 31 HA -0.01 0.14 0.39 -0.75 4.76 4.52 2crgA7 ASN 31 HB2 -0.07 0.09 -0.07 -0.04 2.88 2.79 2crgA7 ASN 31 HB3 -0.04 0.03 0.03 -0.04 2.79 2.76 2crgA7 ASN 31 HD21 -0.09 0.02 0.02 -0.04 7.03 6.93 2crgA7 ASN 31 HD22 -0.15 0.09 0.05 -0.04 7.74 7.68 2crgA7 ASP 32 H -0.23 0.09 -0.07 -0.55 8.40 7.64 2crgA7 ASP 32 HA -0.25 0.07 0.33 -0.75 4.63 4.03 2crgA7 ASP 32 HB2 -0.50 -0.03 0.12 -0.04 2.71 2.25 2crgA7 ASP 32 HB3 -1.29 0.07 0.02 -0.04 2.70 1.45 2crgA7 ILE 33 H -0.21 0.31 -0.46 -0.55 8.25 7.35 2crgA7 ILE 33 HA 0.09 0.01 0.47 -0.75 4.18 3.99 2crgA7 ILE 33 HB 0.01 0.01 0.12 -0.04 1.89 1.99 2crgA7 ILE 33 HG12 -0.43 -0.03 0.02 -0.04 1.49 1.01 2crgA7 ILE 33 HG13 -0.15 0.02 0.01 -0.04 1.21 1.05 2crgA7 ILE 33 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.67 2crgA7 ILE 33 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 2crgA7 ARG 34 H 0.00 0.47 0.03 -0.55 8.46 8.41 2crgA7 ARG 34 HA -0.09 0.07 0.27 -0.75 4.34 3.83 2crgA7 ARG 34 HB2 -0.01 -0.08 0.05 -0.04 1.90 1.82 2crgA7 ARG 34 HB3 -0.01 0.01 0.08 -0.04 1.80 1.84 2crgA7 ARG 34 HG2 -0.06 0.03 -0.15 -0.04 1.67 1.45 2crgA7 ARG 34 HG3 -0.09 0.31 -0.11 -0.04 1.67 1.74 2crgA7 ARG 34 HD2 0.00 -0.17 -0.37 -0.04 3.22 2.64 2crgA7 ARG 34 HD3 -0.01 -0.06 -0.12 -0.04 3.22 2.99 2crgA7 GLN 35 H -0.03 0.11 -1.21 -0.55 8.47 6.79 2crgA7 GLN 35 HA -0.03 0.03 0.38 -0.75 4.36 3.99 2crgA7 GLN 35 HB2 -0.04 -0.01 -0.02 -0.04 2.15 2.05 2crgA7 GLN 35 HB3 -0.03 0.17 0.13 -0.04 2.02 2.25 2crgA7 GLN 35 HG2 -0.01 -0.01 -0.07 -0.04 2.40 2.28 2crgA7 GLN 35 HG3 -0.02 -0.09 -0.05 -0.04 2.39 2.20 2crgA7 GLN 35 HE21 0.00 0.03 0.08 -0.04 6.97 7.05 2crgA7 GLN 35 HE22 0.08 -0.07 0.01 -0.04 7.69 7.67 2crgA7 ASP 36 H 0.09 0.32 0.07 -0.55 8.40 8.33 2crgA7 ASP 36 HA 0.01 0.16 0.78 -0.75 4.63 4.83 2crgA7 ASP 36 HB2 0.19 0.03 0.20 -0.04 2.71 3.09 2crgA7 ASP 36 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.68 2crgA7 PHE 37 H 0.42 0.10 0.19 -0.55 8.34 8.49 2crgA7 PHE 37 HA -0.03 -0.03 0.34 -0.75 4.62 4.14 2crgA7 PHE 37 HB2 0.03 0.04 0.14 -0.04 3.15 3.32 2crgA7 PHE 37 HB3 -0.02 -0.04 -0.10 -0.04 3.06 2.86 2crgA7 PHE 37 HD2 0.14 0.01 0.03 -0.04 7.28 7.42 2crgA7 PHE 37 HE2 -0.20 0.01 -0.08 -0.04 7.38 7.08 2crgA7 PHE 37 HZ -0.19 0.04 -0.08 -0.04 7.32 7.05 2crgA7 LEU 38 H -0.04 0.35 -0.51 -0.55 8.37 7.62 2crgA7 LEU 38 HA -1.16 0.17 0.84 -0.75 4.35 3.45 2crgA7 LEU 38 HB2 -0.35 0.00 0.06 -0.04 1.64 1.31 2crgA7 LEU 38 HB3 -1.10 -0.15 0.05 -0.04 1.64 0.40 2crgA7 LEU 38 HG -0.02 -0.09 -0.58 -0.04 1.64 0.90 2crgA7 LEU 38 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2crgA7 LEU 38 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.64 2crgA7 PRO 39 HA -0.13 0.46 0.54 -0.51 4.44 4.80 2crgA7 PRO 39 HB2 0.05 -0.06 0.01 -0.04 2.28 2.24 2crgA7 PRO 39 HB3 -0.03 0.20 0.16 -0.04 2.02 2.31 2crgA7 PRO 39 HG2 0.29 -0.14 0.12 -0.04 2.03 2.26 2crgA7 PRO 39 HG3 0.07 0.03 0.09 -0.04 2.03 2.19 2crgA7 PRO 39 HD2 -1.25 -0.05 0.19 -0.04 3.68 2.53 2crgA7 PRO 39 HD3 -0.28 0.57 -0.11 -0.04 3.65 3.79 2crgA7 TRP 40 H -0.37 0.04 -0.05 -0.55 7.97 7.04 2crgA7 TRP 40 HA -0.02 0.12 0.49 -0.75 4.62 4.45 2crgA7 TRP 40 HB2 -0.05 0.01 0.01 -0.04 3.23 3.16 2crgA7 TRP 40 HB3 -0.04 0.01 0.09 -0.04 3.23 3.25 2crgA7 TRP 40 HD1 -0.14 0.00 -0.17 -0.04 7.22 6.86 2crgA7 TRP 40 HE1 -0.22 -0.06 0.02 -0.04 10.20 9.90 2crgA7 TRP 40 HE3 -0.02 0.03 0.08 -0.04 7.59 7.63 2crgA7 TRP 40 HZ2 -0.06 -0.07 0.04 -0.04 7.44 7.31 2crgA7 TRP 40 HZ3 -0.02 0.04 0.07 -0.04 7.13 7.18 2crgA7 TRP 40 HH2 -0.02 0.01 0.07 -0.04 7.19 7.21 2crgA7 LYS 41 H -1.18 -0.07 -0.22 -0.55 8.42 6.40 2crgA7 LYS 41 HA -0.02 -0.08 0.33 -0.75 4.32 3.80 2crgA7 LYS 41 HB2 -0.43 0.16 0.03 -0.04 1.87 1.58 2crgA7 LYS 41 HB3 -0.16 -0.03 0.01 -0.04 1.79 1.58 2crgA7 LYS 41 HG2 -0.38 -0.04 0.03 -0.04 1.46 1.03 2crgA7 LYS 41 HG3 -0.38 0.01 0.01 -0.04 1.46 1.05 2crgA7 LYS 41 HD2 -0.64 -0.03 -0.05 -0.04 1.69 0.94 2crgA7 LYS 41 HD3 -0.24 -0.01 0.02 -0.04 1.68 1.41 2crgA7 LYS 41 HE2 -0.12 0.01 0.01 -0.04 2.99 2.84 2crgA7 LYS 41 HE3 -1.11 -0.02 -0.01 -0.04 2.99 1.80 2crgA7 SER 42 H -0.01 -0.06 0.14 -0.55 8.46 7.97 2crgA7 SER 42 HA -0.00 0.33 0.60 -0.75 4.49 4.67 2crgA7 SER 42 HB2 0.03 -0.12 0.13 -0.04 3.95 3.95 2crgA7 SER 42 HB3 0.02 -0.22 0.18 -0.04 3.93 3.87 2crgA7 LEU 43 H 0.01 0.15 0.15 -0.55 8.37 8.14 2crgA7 LEU 43 HA 0.02 0.24 0.49 -0.75 4.35 4.34 2crgA7 LEU 43 HB2 0.03 0.11 0.11 -0.04 1.64 1.85 2crgA7 LEU 43 HB3 0.03 -0.10 0.15 -0.04 1.64 1.67 2crgA7 LEU 43 HG 0.06 0.04 -0.04 -0.04 1.64 1.66 2crgA7 LEU 43 HD13 0.13 -0.02 -0.22 -0.04 0.93 0.78 2crgA7 LEU 43 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.78 2crgA7 THR 44 H 0.01 0.12 0.08 -0.55 8.28 7.94 2crgA7 THR 44 HA -0.08 0.14 0.49 -0.75 4.39 4.19 2crgA7 THR 44 HB 0.03 0.01 0.06 -0.04 4.32 4.37 2crgA7 THR 44 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 2crgA7 SER 45 H 0.04 0.07 -0.13 -0.55 8.46 7.90 2crgA7 SER 45 HA 0.13 0.06 0.31 -0.75 4.49 4.23 2crgA7 SER 45 HB2 0.08 -0.05 0.03 -0.04 3.95 3.96 2crgA7 SER 45 HB3 0.19 0.08 -0.02 -0.04 3.93 4.13 2crgA7 ILE 46 H 0.06 0.26 -0.54 -0.55 8.25 7.49 2crgA7 ILE 46 HA 0.48 0.01 0.33 -0.75 4.18 4.24 2crgA7 ILE 46 HB -0.04 0.18 0.05 -0.04 1.89 2.03 2crgA7 ILE 46 HG12 0.20 -0.07 0.00 -0.04 1.49 1.58 2crgA7 ILE 46 HG13 0.07 -0.11 -0.00 -0.04 1.21 1.13 2crgA7 ILE 46 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.85 2crgA7 ILE 46 HD13 -0.01 0.05 -0.01 -0.04 0.88 0.86 2crgA7 ILE 47 H -0.24 0.33 -0.34 -0.55 8.25 7.46 2crgA7 ILE 47 HA -0.54 0.01 0.47 -0.75 4.18 3.37 2crgA7 ILE 47 HB -0.21 0.09 0.23 -0.04 1.89 1.95 2crgA7 ILE 47 HG12 -2.85 -0.05 0.04 -0.04 1.49 -1.41 2crgA7 ILE 47 HG13 -0.89 0.20 0.17 -0.04 1.21 0.65 2crgA7 ILE 47 HG23 -0.24 -0.02 -0.11 -0.04 0.93 0.52 2crgA7 ILE 47 HD13 -0.13 -0.03 -0.02 -0.04 0.88 0.67 2crgA7 GLU 48 H -0.03 0.51 -0.04 -0.55 8.60 8.50 2crgA7 GLU 48 HA 0.29 -0.01 0.32 -0.75 4.29 4.13 2crgA7 GLU 48 HB2 0.06 0.30 0.16 -0.04 2.09 2.56 2crgA7 GLU 48 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 2crgA7 GLU 48 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 2crgA7 GLU 48 HG3 0.08 -0.02 -0.04 -0.04 2.34 2.31 2crgA7 TYR 49 H -0.28 0.32 -0.51 -0.55 8.29 7.27 2crgA7 TYR 49 HA -0.40 -0.04 0.38 -0.75 4.56 3.75 2crgA7 TYR 49 HB2 -1.59 0.02 0.08 -0.04 3.06 1.53 2crgA7 TYR 49 HB3 -1.61 0.13 0.06 -0.04 2.98 1.52 2crgA7 TYR 49 HD2 -1.33 -0.01 -0.16 -0.04 7.15 5.61 2crgA7 TYR 49 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 2crgA7 TYR 50 H -0.21 0.46 -0.05 -0.55 8.29 7.94 2crgA7 TYR 50 HA 0.52 -0.03 0.34 -0.75 4.56 4.63 2crgA7 TYR 50 HB2 0.15 -0.03 0.18 -0.04 3.06 3.32 2crgA7 TYR 50 HB3 -0.38 0.07 0.13 -0.04 2.98 2.76 2crgA7 TYR 50 HD2 -0.15 -0.01 -0.03 -0.04 7.15 6.92 2crgA7 TYR 50 HE2 0.07 0.01 -0.04 -0.04 6.85 6.84 2crgA7 TYR 51 H -0.13 0.33 -0.31 -0.55 8.29 7.63 2crgA7 TYR 51 HA -0.15 0.03 0.41 -0.75 4.56 4.09 2crgA7 TYR 51 HB2 -0.04 0.10 0.18 -0.04 3.06 3.25 2crgA7 TYR 51 HB3 -0.04 -0.02 0.03 -0.04 2.98 2.91 2crgA7 TYR 51 HD2 0.01 0.08 0.05 -0.04 7.15 7.25 2crgA7 TYR 51 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 2crgA7 MET 52 H 0.04 0.32 0.05 -0.55 8.47 8.34 2crgA7 MET 52 HA -0.04 0.00 0.39 -0.75 4.52 4.12 2crgA7 MET 52 HB2 -0.21 -0.00 0.16 -0.04 2.15 2.05 2crgA7 MET 52 HB3 -0.42 0.06 0.19 -0.04 2.03 1.82 2crgA7 MET 52 HG2 -0.12 -0.01 0.07 -0.04 2.63 2.53 2crgA7 MET 52 HG3 -0.30 -0.02 0.02 -0.04 2.56 2.23 2crgA7 MET 52 HE3 -0.60 -0.00 -0.03 -0.04 2.10 1.42 2crgA7 TRP 53 H 0.23 0.69 -0.17 -0.55 7.97 8.18 2crgA7 TRP 53 HA 0.04 -0.10 0.49 -0.75 4.62 4.29 2crgA7 TRP 53 HB2 0.47 -0.02 0.04 -0.04 3.23 3.67 2crgA7 TRP 53 HB3 0.18 0.14 0.04 -0.04 3.23 3.55 2crgA7 TRP 53 HD1 0.20 -0.04 0.03 -0.04 7.22 7.37 2crgA7 TRP 53 HE1 0.08 -0.06 -0.02 -0.04 10.20 10.16 2crgA7 TRP 53 HE3 0.02 0.06 -0.09 -0.04 7.59 7.54 2crgA7 TRP 53 HZ2 -0.15 0.33 0.05 -0.04 7.44 7.63 2crgA7 TRP 53 HZ3 -0.04 -0.00 -0.02 -0.04 7.13 7.03 2crgA7 TRP 53 HH2 -0.12 -0.04 0.03 -0.04 7.19 7.02 2crgA7 LYS 54 H 0.03 0.64 -0.05 -0.55 8.42 8.49 2crgA7 LYS 54 HA -0.26 -0.05 0.36 -0.75 4.32 3.61 2crgA7 LYS 54 HB2 -0.54 0.02 0.14 -0.04 1.87 1.44 2crgA7 LYS 54 HB3 -0.15 0.13 0.24 -0.04 1.79 1.97 2crgA7 LYS 54 HG2 -0.13 0.03 -0.20 -0.04 1.46 1.13 2crgA7 LYS 54 HG3 -0.20 -0.05 0.03 -0.04 1.46 1.21 2crgA7 LYS 54 HD2 -0.18 -0.05 -0.03 -0.04 1.69 1.39 2crgA7 LYS 54 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 2crgA7 LYS 54 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2crgA7 LYS 54 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.90 2crgA7 THR 55 H -0.09 0.41 -0.30 -0.55 8.28 7.75 2crgA7 THR 55 HA -0.11 0.10 0.64 -0.75 4.39 4.26 2crgA7 THR 55 HB -0.06 -0.04 0.02 -0.04 4.32 4.20 2crgA7 THR 55 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.08 2crgA7 THR 56 H -0.10 0.54 0.10 -0.55 8.28 8.27 2crgA7 THR 56 HA -0.07 0.02 0.43 -0.75 4.39 4.00 2crgA7 THR 56 HB -0.01 -0.13 0.24 -0.04 4.32 4.38 2crgA7 THR 56 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 2crgA7 ASP 57 H -0.52 0.39 0.14 -0.55 8.40 7.86 2crgA7 ASP 57 HA -1.16 -0.07 0.21 -0.75 4.63 2.86 2crgA7 ASP 57 HB2 -0.29 0.23 -0.43 -0.04 2.71 2.18 2crgA7 ASP 57 HB3 -0.34 -0.06 0.15 -0.04 2.70 2.41 2crgA7 ARG 58 H -0.05 -0.02 -0.24 -0.55 8.46 7.60 2crgA7 ARG 58 HA 0.04 0.13 0.30 -0.75 4.34 4.06 2crgA7 ARG 58 HB2 0.16 -0.03 0.05 -0.04 1.90 2.04 2crgA7 ARG 58 HB3 0.28 -0.06 0.03 -0.04 1.80 2.01 2crgA7 ARG 58 HG2 0.14 -0.05 -0.03 -0.04 1.67 1.69 2crgA7 ARG 58 HG3 0.11 0.04 -0.03 -0.04 1.67 1.75 2crgA7 ARG 58 HD2 0.05 0.08 0.01 -0.04 3.22 3.32 2crgA7 ARG 58 HD3 0.08 -0.03 -0.00 -0.04 3.22 3.22 2crgA7 TYR 59 H 0.40 0.04 -0.22 -0.55 8.29 7.96 2crgA7 TYR 59 HA 0.09 0.24 0.85 -0.75 4.56 4.99 2crgA7 TYR 59 HB2 0.12 0.05 -0.08 -0.04 3.06 3.11 2crgA7 TYR 59 HB3 0.22 -0.08 0.07 -0.04 2.98 3.15 2crgA7 TYR 59 HD2 0.11 0.02 -0.05 -0.04 7.15 7.18 2crgA7 TYR 59 HE2 0.05 0.00 -0.09 -0.04 6.85 6.78 2crgA7 VAL 60 H -0.00 0.39 -0.06 -0.55 8.24 8.02 2crgA7 VAL 60 HA -0.18 0.07 0.73 -0.75 4.13 3.99 2crgA7 VAL 60 HB -0.35 0.01 -0.20 -0.04 2.12 1.54 2crgA7 VAL 60 HG13 -0.23 0.04 0.02 -0.04 0.97 0.77 2crgA7 VAL 60 HG23 -0.09 -0.04 0.00 -0.04 0.95 0.79 2crgA7 GLN 61 H -0.13 0.15 0.08 -0.55 8.47 8.03 2crgA7 GLN 61 HA -0.01 0.05 0.28 -0.75 4.36 3.93 2crgA7 GLN 61 HB2 -0.00 0.02 0.03 -0.04 2.15 2.15 2crgA7 GLN 61 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2crgA7 GLN 61 HG2 -0.01 -0.00 0.07 -0.04 2.40 2.42 2crgA7 GLN 61 HG3 -0.02 -0.03 -0.05 -0.04 2.39 2.25 2crgA7 GLN 61 HE21 -0.00 0.00 -0.13 -0.04 6.97 6.80 2crgA7 GLN 61 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 2crgA7 GLN 62 H -0.05 -0.06 -0.56 -0.55 8.47 7.25 2crgA7 GLN 62 HA -0.03 -0.02 0.39 -0.75 4.36 3.94 2crgA7 GLN 62 HB2 -0.05 -0.05 0.04 -0.04 2.15 2.04 2crgA7 GLN 62 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 2crgA7 GLN 62 HG2 -0.07 0.02 -0.06 -0.04 2.40 2.26 2crgA7 GLN 62 HG3 -0.05 0.02 -0.23 -0.04 2.39 2.10 2crgA7 GLN 62 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 2crgA7 GLN 62 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2crgA7 LYS 63 H -0.02 0.12 0.22 -0.55 8.42 8.19 2crgA7 LYS 63 HA -0.02 0.20 0.81 -0.75 4.32 4.56 2crgA7 LYS 63 HB2 -0.00 -0.05 0.27 -0.04 1.87 2.05 2crgA7 LYS 63 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.81 2crgA7 LYS 63 HG2 0.01 0.30 -0.06 -0.04 1.46 1.66 2crgA7 LYS 63 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 2crgA7 LYS 63 HD2 0.02 -0.07 -0.00 -0.04 1.69 1.60 2crgA7 LYS 63 HD3 0.02 0.09 -0.06 -0.04 1.68 1.69 2crgA7 LYS 63 HE2 0.06 0.04 -0.08 -0.04 2.99 2.97 2crgA7 LYS 63 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 2crgA7 ARG 64 H -0.04 0.37 -0.06 -0.55 8.46 8.17 2crgA7 ARG 64 HA -0.02 0.18 0.90 -0.75 4.34 4.64 2crgA7 ARG 64 HB2 -0.05 0.07 0.11 -0.04 1.90 1.98 2crgA7 ARG 64 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 2crgA7 ARG 64 HG2 -0.03 0.04 -0.10 -0.04 1.67 1.55 2crgA7 ARG 64 HG3 -0.04 -0.07 -0.30 -0.04 1.67 1.22 2crgA7 ARG 64 HD2 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2crgA7 ARG 64 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2crgA7 SER 65 H -0.02 0.26 -0.08 -0.55 8.46 8.08 2crgA7 SER 65 HA -0.02 0.17 0.90 -0.75 4.49 4.78 2crgA7 SER 65 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2crgA7 SER 65 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2crgA7 GLY 66 H -0.02 0.17 0.05 -0.55 8.43 8.09 2crgA7 GLY 66 HA2 -0.01 0.15 0.72 -0.51 4.01 4.36 2crgA7 GLY 66 HA3 -0.01 0.03 0.34 -0.51 4.01 3.85 2crgA7 PRO 67 HA -0.01 0.08 0.47 -0.51 4.44 4.47 2crgA7 PRO 67 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 2crgA7 PRO 67 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2crgA7 PRO 67 HG2 -0.01 0.03 0.17 -0.04 2.03 2.18 2crgA7 PRO 67 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 2crgA7 PRO 67 HD2 -0.01 -0.03 0.23 -0.04 3.68 3.82 2crgA7 PRO 67 HD3 -0.01 0.13 0.18 -0.04 3.65 3.91 2crgA7 SER 68 H -0.00 0.28 0.30 -0.55 8.46 8.49 2crgA7 SER 68 HA -0.00 0.16 0.87 -0.75 4.49 4.76 2crgA7 SER 68 HB2 -0.00 -0.14 0.01 -0.04 3.95 3.78 2crgA7 SER 68 HB3 -0.00 0.05 -0.23 -0.04 3.93 3.71 2crgA7 SER 69 H 0.00 0.02 0.10 -0.55 8.46 8.04 2crgA7 SER 69 HA -0.00 0.25 0.90 -0.75 4.49 4.88 2crgA7 SER 69 HB2 0.00 -0.08 0.08 -0.04 3.95 3.91 2crgA7 SER 69 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2crgA7 GLY 70 H 0.00 0.05 0.09 -0.55 8.43 8.02 2crgA7 GLY 70 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 2crgA7 GLY 70 HA3 0.00 0.23 0.51 -0.51 4.01 4.24