============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 41.690 60.552 47.048 -99.200 -91.000 TYR 33 0.840 43.633 71.194 53.170 -99.200 -91.000 TYR 50 0.840 32.066 51.222 67.440 -99.200 -91.000 TYR 59 0.840 23.285 64.947 60.132 -99.200 -91.000 PHE 60 1.000 27.248 57.334 60.379 -99.200 -91.000 TRP 62 1.040 29.736 58.976 50.646 -99.200 -91.000 TRP6 62 1.020 29.362 59.457 48.360 -99.200 -91.000 TYR 63 0.840 30.584 66.348 52.303 -99.200 -91.000 PHE 97 1.000 34.479 41.674 43.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1xA1 MET 1 HA 0.06 -0.06 -0.20 -0.75 4.52 3.57 1g1xA1 MET 1 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.09 1g1xA1 MET 1 HB3 0.02 -0.01 -0.15 -0.04 2.03 1.86 1g1xA1 MET 1 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.56 1g1xA1 MET 1 HG3 0.02 0.02 -0.05 -0.04 2.56 2.51 1g1xA1 MET 1 HE3 0.02 0.08 -0.00 -0.04 2.10 2.16 1g1xA1 ARG 2 H 0.10 0.30 0.32 -0.55 8.46 8.63 1g1xA1 ARG 2 HA -0.06 0.17 0.72 -0.75 4.34 4.41 1g1xA1 ARG 2 HB2 -0.03 0.08 -0.06 -0.04 1.90 1.85 1g1xA1 ARG 2 HB3 0.04 -0.05 -0.00 -0.04 1.80 1.75 1g1xA1 ARG 2 HG2 -0.96 0.07 -0.10 -0.04 1.67 0.64 1g1xA1 ARG 2 HG3 -0.27 -0.23 0.29 -0.04 1.67 1.41 1g1xA1 ARG 2 HD2 -0.09 0.02 0.06 -0.04 3.22 3.17 1g1xA1 ARG 2 HD3 -0.23 -0.05 0.03 -0.04 3.22 2.93 1g1xA1 ARG 3 H -0.25 0.18 0.22 -0.55 8.46 8.06 1g1xA1 ARG 3 HA -0.10 0.39 1.06 -0.75 4.34 4.94 1g1xA1 ARG 3 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 1g1xA1 ARG 3 HB3 -0.13 -0.03 0.22 -0.04 1.80 1.82 1g1xA1 ARG 3 HG2 -0.05 -0.08 -0.05 -0.04 1.67 1.45 1g1xA1 ARG 3 HG3 -0.05 0.16 0.13 -0.04 1.67 1.87 1g1xA1 ARG 3 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1g1xA1 ARG 3 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1g1xA1 TYR 4 H 0.01 0.33 0.30 -0.55 8.29 8.38 1g1xA1 TYR 4 HA -0.05 0.20 1.08 -0.75 4.56 5.04 1g1xA1 TYR 4 HB2 -0.08 -0.06 -0.09 -0.04 3.06 2.78 1g1xA1 TYR 4 HB3 -0.08 0.00 0.01 -0.04 2.98 2.88 1g1xA1 TYR 4 HD2 -0.04 0.01 -0.35 -0.04 7.15 6.73 1g1xA1 TYR 4 HE2 -0.02 0.06 -0.12 -0.04 6.85 6.73 1g1xA1 GLU 5 H 0.06 0.51 0.37 -0.55 8.60 8.99 1g1xA1 GLU 5 HA -0.43 0.18 0.98 -0.75 4.29 4.26 1g1xA1 GLU 5 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 1g1xA1 GLU 5 HB3 -0.16 -0.00 0.00 -0.04 1.99 1.79 1g1xA1 GLU 5 HG2 -0.22 0.01 0.01 -0.04 2.34 2.10 1g1xA1 GLU 5 HG3 -0.02 -0.06 -0.32 -0.04 2.34 1.90 1g1xA1 VAL 6 H -0.43 0.69 0.36 -0.55 8.24 8.31 1g1xA1 VAL 6 HA -0.10 0.07 0.86 -0.75 4.13 4.21 1g1xA1 VAL 6 HB -0.09 0.34 0.28 -0.04 2.12 2.60 1g1xA1 VAL 6 HG13 -0.13 -0.05 -0.33 -0.04 0.97 0.42 1g1xA1 VAL 6 HG23 -0.17 -0.05 -0.12 -0.04 0.95 0.57 1g1xA1 ASN 7 H -0.04 0.19 0.25 -0.55 8.53 8.39 1g1xA1 ASN 7 HA 0.24 0.03 0.42 -0.75 4.76 4.69 1g1xA1 ASN 7 HB2 0.06 0.64 -0.31 -0.04 2.88 3.22 1g1xA1 ASN 7 HB3 0.10 -0.12 -0.03 -0.04 2.79 2.70 1g1xA1 ASN 7 HD21 0.26 -0.06 -0.12 -0.04 7.03 7.07 1g1xA1 ASN 7 HD22 0.11 0.19 -0.25 -0.04 7.74 7.74 1g1xA1 ILE 8 H 0.13 0.23 0.02 -0.55 8.25 8.08 1g1xA1 ILE 8 HA -0.01 0.35 0.83 -0.75 4.18 4.60 1g1xA1 ILE 8 HB 0.14 -0.20 -0.04 -0.04 1.89 1.75 1g1xA1 ILE 8 HG12 -0.02 0.11 0.01 -0.04 1.49 1.56 1g1xA1 ILE 8 HG13 0.03 0.01 -0.90 -0.04 1.21 0.31 1g1xA1 ILE 8 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 1g1xA1 ILE 8 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 1g1xA1 VAL 9 H -0.11 0.74 0.27 -0.55 8.24 8.60 1g1xA1 VAL 9 HA -0.47 0.19 0.84 -0.75 4.13 3.94 1g1xA1 VAL 9 HB -0.22 0.01 0.06 -0.04 2.12 1.93 1g1xA1 VAL 9 HG13 -0.27 -0.03 -0.25 -0.04 0.97 0.39 1g1xA1 VAL 9 HG23 -1.03 -0.01 -0.19 -0.04 0.95 -0.32 1g1xA1 LEU 10 H -0.04 0.61 0.26 -0.55 8.37 8.65 1g1xA1 LEU 10 HA -0.01 0.32 1.10 -0.75 4.35 5.01 1g1xA1 LEU 10 HB2 0.11 -0.02 -0.05 -0.04 1.64 1.64 1g1xA1 LEU 10 HB3 0.13 0.00 -0.02 -0.04 1.64 1.71 1g1xA1 LEU 10 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 1g1xA1 LEU 10 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 1g1xA1 LEU 10 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.80 1g1xA1 ASN 11 H -0.00 0.67 0.34 -0.55 8.53 8.99 1g1xA1 ASN 11 HA 0.00 0.12 0.49 -0.75 4.76 4.61 1g1xA1 ASN 11 HB2 -0.01 0.13 0.21 -0.04 2.88 3.17 1g1xA1 ASN 11 HB3 -0.01 -0.09 0.20 -0.04 2.79 2.85 1g1xA1 ASN 11 HD21 -0.01 0.03 -0.13 -0.04 7.03 6.88 1g1xA1 ASN 11 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.60 1g1xA1 PRO 12 HA 0.03 0.08 0.59 -0.51 4.44 4.63 1g1xA1 PRO 12 HB2 0.06 -0.00 -0.05 -0.04 2.28 2.25 1g1xA1 PRO 12 HB3 0.11 -0.07 -0.09 -0.04 2.02 1.92 1g1xA1 PRO 12 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 1g1xA1 PRO 12 HG3 0.04 0.43 0.15 -0.04 2.03 2.60 1g1xA1 PRO 12 HD2 0.01 0.04 0.31 -0.04 3.68 4.00 1g1xA1 PRO 12 HD3 0.03 0.20 0.39 -0.04 3.65 4.22 1g1xA1 ASN 13 H -0.00 0.13 -0.11 -0.55 8.53 8.00 1g1xA1 ASN 13 HA -0.02 0.19 0.57 -0.75 4.76 4.74 1g1xA1 ASN 13 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.94 1g1xA1 ASN 13 HB3 -0.01 0.02 0.17 -0.04 2.79 2.92 1g1xA1 ASN 13 HD21 0.01 0.04 0.08 -0.04 7.03 7.11 1g1xA1 ASN 13 HD22 0.00 0.00 0.06 -0.04 7.74 7.77 1g1xA1 LEU 14 H -0.07 0.23 -0.53 -0.55 8.37 7.46 1g1xA1 LEU 14 HA -0.03 0.14 0.60 -0.75 4.35 4.30 1g1xA1 LEU 14 HB2 -0.10 0.07 -0.04 -0.04 1.64 1.53 1g1xA1 LEU 14 HB3 -0.05 -0.29 0.16 -0.04 1.64 1.42 1g1xA1 LEU 14 HG -0.03 -0.01 -0.06 -0.04 1.64 1.50 1g1xA1 LEU 14 HD13 -0.04 0.06 -0.27 -0.04 0.93 0.65 1g1xA1 LEU 14 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 1g1xA1 ASP 15 H -0.04 0.01 0.22 -0.55 8.40 8.05 1g1xA1 ASP 15 HA -0.04 0.35 0.93 -0.75 4.63 5.12 1g1xA1 ASP 15 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 1g1xA1 ASP 15 HB3 -0.02 0.15 -0.03 -0.04 2.70 2.75 1g1xA1 GLN 16 H -0.03 0.26 0.15 -0.55 8.47 8.30 1g1xA1 GLN 16 HA -0.04 0.11 0.36 -0.75 4.36 4.04 1g1xA1 GLN 16 HB2 -0.01 -0.07 0.13 -0.04 2.15 2.15 1g1xA1 GLN 16 HB3 -0.01 0.07 0.00 -0.04 2.02 2.05 1g1xA1 GLN 16 HG2 -0.02 -0.01 0.14 -0.04 2.40 2.47 1g1xA1 GLN 16 HG3 -0.01 0.06 0.06 -0.04 2.39 2.46 1g1xA1 GLN 16 HE21 0.00 0.03 0.01 -0.04 6.97 6.98 1g1xA1 GLN 16 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1g1xA1 SER 17 H -0.02 0.06 -0.30 -0.55 8.46 7.66 1g1xA1 SER 17 HA -0.01 0.13 0.46 -0.75 4.49 4.31 1g1xA1 SER 17 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.89 1g1xA1 SER 17 HB3 -0.01 0.07 0.02 -0.04 3.93 3.98 1g1xA1 GLN 18 H -0.02 0.06 -0.02 -0.55 8.47 7.94 1g1xA1 GLN 18 HA -0.01 0.11 0.51 -0.75 4.36 4.21 1g1xA1 GLN 18 HB2 -0.03 -0.37 0.32 -0.04 2.15 2.02 1g1xA1 GLN 18 HB3 -0.02 0.08 0.06 -0.04 2.02 2.10 1g1xA1 GLN 18 HG2 -0.01 0.08 0.07 -0.04 2.40 2.49 1g1xA1 GLN 18 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.38 1g1xA1 GLN 18 HE21 -0.01 0.09 0.03 -0.04 6.97 7.03 1g1xA1 GLN 18 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1g1xA1 LEU 19 H -0.05 0.59 0.00 -0.55 8.37 8.36 1g1xA1 LEU 19 HA -0.05 0.01 0.29 -0.75 4.35 3.84 1g1xA1 LEU 19 HB2 -0.12 0.01 -0.14 -0.04 1.64 1.35 1g1xA1 LEU 19 HB3 -0.08 0.12 -0.06 -0.04 1.64 1.57 1g1xA1 LEU 19 HG -0.30 0.03 -0.05 -0.04 1.64 1.28 1g1xA1 LEU 19 HD13 -0.49 0.01 -0.11 -0.04 0.93 0.30 1g1xA1 LEU 19 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1g1xA1 ALA 20 H -0.02 0.48 -0.24 -0.55 8.40 8.07 1g1xA1 ALA 20 HA 0.02 0.00 0.37 -0.75 4.34 3.98 1g1xA1 ALA 20 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 1g1xA1 LEU 21 H -0.00 0.43 -0.40 -0.55 8.37 7.85 1g1xA1 LEU 21 HA 0.01 0.03 0.47 -0.75 4.35 4.11 1g1xA1 LEU 21 HB2 0.00 0.07 0.19 -0.04 1.64 1.85 1g1xA1 LEU 21 HB3 -0.00 0.13 0.28 -0.04 1.64 2.01 1g1xA1 LEU 21 HG 0.00 -0.04 -0.21 -0.04 1.64 1.36 1g1xA1 LEU 21 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1g1xA1 LEU 21 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1g1xA1 GLU 22 H 0.01 0.57 0.06 -0.55 8.60 8.68 1g1xA1 GLU 22 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 1g1xA1 GLU 22 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 1g1xA1 GLU 22 HB3 0.03 -0.00 0.00 -0.04 1.99 1.98 1g1xA1 GLU 22 HG2 -0.00 0.14 0.01 -0.04 2.34 2.45 1g1xA1 GLU 22 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1g1xA1 LYS 23 H 0.05 0.55 -0.27 -0.55 8.42 8.20 1g1xA1 LYS 23 HA 0.11 -0.03 0.33 -0.75 4.32 3.97 1g1xA1 LYS 23 HB2 0.07 0.16 0.08 -0.04 1.87 2.13 1g1xA1 LYS 23 HB3 0.12 -0.06 0.00 -0.04 1.79 1.81 1g1xA1 LYS 23 HG2 0.17 -0.07 -0.02 -0.04 1.46 1.49 1g1xA1 LYS 23 HG3 0.09 0.16 0.06 -0.04 1.46 1.73 1g1xA1 LYS 23 HD2 0.15 -0.04 -0.10 -0.04 1.69 1.66 1g1xA1 LYS 23 HD3 0.07 0.01 -0.16 -0.04 1.68 1.55 1g1xA1 LYS 23 HE2 0.10 0.02 -0.05 -0.04 2.99 3.02 1g1xA1 LYS 23 HE3 0.13 -0.05 -0.05 -0.04 2.99 2.98 1g1xA1 GLU 24 H 0.04 0.44 -0.28 -0.55 8.60 8.25 1g1xA1 GLU 24 HA 0.04 -0.01 0.47 -0.75 4.29 4.04 1g1xA1 GLU 24 HB2 0.02 0.16 0.20 -0.04 2.09 2.44 1g1xA1 GLU 24 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 1g1xA1 GLU 24 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 1g1xA1 GLU 24 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 1g1xA1 ILE 25 H 0.02 0.60 -0.14 -0.55 8.25 8.18 1g1xA1 ILE 25 HA 0.01 0.01 0.47 -0.75 4.18 3.91 1g1xA1 ILE 25 HB 0.01 0.22 0.27 -0.04 1.89 2.35 1g1xA1 ILE 25 HG12 0.01 -0.04 0.01 -0.04 1.49 1.42 1g1xA1 ILE 25 HG13 0.01 0.16 -0.02 -0.04 1.21 1.32 1g1xA1 ILE 25 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 1g1xA1 ILE 25 HD13 0.00 -0.04 -0.06 -0.04 0.88 0.74 1g1xA1 ILE 26 H 0.01 0.72 0.09 -0.55 8.25 8.53 1g1xA1 ILE 26 HA -0.05 0.00 0.36 -0.75 4.18 3.74 1g1xA1 ILE 26 HB 0.02 0.15 0.08 -0.04 1.89 2.10 1g1xA1 ILE 26 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.43 1g1xA1 ILE 26 HG13 0.02 0.33 0.04 -0.04 1.21 1.56 1g1xA1 ILE 26 HG23 -0.29 -0.02 -0.14 -0.04 0.93 0.44 1g1xA1 ILE 26 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.77 1g1xA1 GLN 27 H 0.02 0.38 -0.55 -0.55 8.47 7.77 1g1xA1 GLN 27 HA -0.02 0.02 0.51 -0.75 4.36 4.11 1g1xA1 GLN 27 HB2 0.04 0.16 0.09 -0.04 2.15 2.39 1g1xA1 GLN 27 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 1g1xA1 GLN 27 HG2 0.12 -0.02 -0.02 -0.04 2.40 2.43 1g1xA1 GLN 27 HG3 0.10 0.02 -0.01 -0.04 2.39 2.46 1g1xA1 GLN 27 HE21 0.21 -0.04 -0.06 -0.04 6.97 7.05 1g1xA1 GLN 27 HE22 0.30 -0.01 -0.06 -0.04 7.69 7.89 1g1xA1 ARG 28 H 0.00 0.46 -0.07 -0.55 8.46 8.31 1g1xA1 ARG 28 HA -0.01 0.05 0.52 -0.75 4.34 4.15 1g1xA1 ARG 28 HB2 -0.00 0.13 0.19 -0.04 1.90 2.17 1g1xA1 ARG 28 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.67 1g1xA1 ARG 28 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 1g1xA1 ARG 28 HG3 0.00 0.15 0.11 -0.04 1.67 1.89 1g1xA1 ARG 28 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1g1xA1 ARG 28 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1g1xA1 ALA 29 H 0.00 0.52 -0.16 -0.55 8.40 8.22 1g1xA1 ALA 29 HA 0.08 0.01 0.37 -0.75 4.34 4.04 1g1xA1 ALA 29 HB3 0.03 0.06 0.08 -0.04 1.41 1.55 1g1xA1 LEU 30 H -0.03 0.71 0.01 -0.55 8.37 8.52 1g1xA1 LEU 30 HA -0.01 -0.06 0.22 -0.75 4.35 3.74 1g1xA1 LEU 30 HB2 -0.04 0.08 0.11 -0.04 1.64 1.75 1g1xA1 LEU 30 HB3 -0.04 -0.02 -0.10 -0.04 1.64 1.44 1g1xA1 LEU 30 HG -0.21 0.29 0.06 -0.04 1.64 1.74 1g1xA1 LEU 30 HD13 -0.34 -0.04 -0.13 -0.04 0.93 0.38 1g1xA1 LEU 30 HD23 -0.19 -0.03 -0.10 -0.04 0.89 0.53 1g1xA1 GLU 31 H -0.00 0.39 -0.62 -0.55 8.60 7.83 1g1xA1 GLU 31 HA 0.00 0.13 0.43 -0.75 4.29 4.10 1g1xA1 GLU 31 HB2 0.00 0.01 0.15 -0.04 2.09 2.20 1g1xA1 GLU 31 HB3 -0.01 0.00 0.26 -0.04 1.99 2.20 1g1xA1 GLU 31 HG2 -0.02 -0.00 -0.27 -0.04 2.34 2.01 1g1xA1 GLU 31 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 1g1xA1 ASN 32 H -0.05 1.20 0.23 -0.55 8.53 9.37 1g1xA1 ASN 32 HA -0.12 -0.06 0.44 -0.75 4.76 4.26 1g1xA1 ASN 32 HB2 -0.18 0.09 0.25 -0.04 2.88 3.00 1g1xA1 ASN 32 HB3 -0.41 -0.09 0.01 -0.04 2.79 2.26 1g1xA1 ASN 32 HD21 -0.06 -0.07 -0.02 -0.04 7.03 6.84 1g1xA1 ASN 32 HD22 -0.09 -0.04 -0.09 -0.04 7.74 7.48 1g1xA1 TYR 33 H 0.03 0.57 -0.25 -0.55 8.29 8.10 1g1xA1 TYR 33 HA -0.03 0.08 0.57 -0.75 4.56 4.42 1g1xA1 TYR 33 HB2 -0.06 0.05 -0.03 -0.04 3.06 2.98 1g1xA1 TYR 33 HB3 -0.06 -0.08 0.12 -0.04 2.98 2.92 1g1xA1 TYR 33 HD2 -0.05 0.03 -0.05 -0.04 7.15 7.05 1g1xA1 TYR 33 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.69 1g1xA1 GLY 34 H -0.02 0.52 -0.77 -0.55 8.43 7.62 1g1xA1 GLY 34 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 1g1xA1 GLY 34 HA3 0.02 -0.08 0.40 -0.51 4.01 3.84 1g1xA1 ALA 35 H 0.04 0.53 -0.20 -0.55 8.40 8.23 1g1xA1 ALA 35 HA 0.03 0.29 0.70 -0.75 4.34 4.60 1g1xA1 ALA 35 HB3 0.00 -0.04 -0.08 -0.04 1.41 1.25 1g1xA1 ARG 36 H 0.03 0.57 0.39 -0.55 8.46 8.89 1g1xA1 ARG 36 HA 0.02 0.11 0.76 -0.75 4.34 4.48 1g1xA1 ARG 36 HB2 0.02 0.01 0.07 -0.04 1.90 1.96 1g1xA1 ARG 36 HB3 0.02 0.10 0.20 -0.04 1.80 2.08 1g1xA1 ARG 36 HG2 0.02 -0.08 -0.03 -0.04 1.67 1.54 1g1xA1 ARG 36 HG3 0.03 0.08 -0.49 -0.04 1.67 1.24 1g1xA1 ARG 36 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1g1xA1 ARG 36 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1g1xA1 VAL 37 H 0.04 0.18 0.05 -0.55 8.24 7.96 1g1xA1 VAL 37 HA 0.04 0.05 0.63 -0.75 4.13 4.09 1g1xA1 VAL 37 HB 0.08 0.02 0.05 -0.04 2.12 2.23 1g1xA1 VAL 37 HG13 0.15 -0.02 -0.25 -0.04 0.97 0.80 1g1xA1 VAL 37 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 1g1xA1 GLU 38 H 0.03 0.81 0.58 -0.55 8.60 9.47 1g1xA1 GLU 38 HA 0.05 0.11 0.67 -0.75 4.29 4.36 1g1xA1 GLU 38 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 1g1xA1 GLU 38 HB3 0.05 -0.05 0.02 -0.04 1.99 1.98 1g1xA1 GLU 38 HG2 0.03 -0.00 -0.09 -0.04 2.34 2.23 1g1xA1 GLU 38 HG3 0.02 0.03 -0.12 -0.04 2.34 2.23 1g1xA1 LYS 39 H 0.08 0.29 0.31 -0.55 8.42 8.54 1g1xA1 LYS 39 HA 0.11 0.12 0.44 -0.75 4.32 4.23 1g1xA1 LYS 39 HB2 0.19 0.02 0.03 -0.04 1.87 2.07 1g1xA1 LYS 39 HB3 0.12 0.23 0.05 -0.04 1.79 2.15 1g1xA1 LYS 39 HG2 0.20 -0.06 -0.13 -0.04 1.46 1.43 1g1xA1 LYS 39 HG3 0.60 -0.07 -0.08 -0.04 1.46 1.87 1g1xA1 LYS 39 HD2 0.17 0.01 -0.07 -0.04 1.69 1.76 1g1xA1 LYS 39 HD3 0.13 0.07 -0.09 -0.04 1.68 1.75 1g1xA1 LYS 39 HE2 0.23 -0.01 -0.06 -0.04 2.99 3.12 1g1xA1 LYS 39 HE3 0.34 -0.02 -0.06 -0.04 2.99 3.20 1g1xA1 VAL 40 H 0.10 0.27 0.17 -0.55 8.24 8.23 1g1xA1 VAL 40 HA 0.09 -0.03 1.10 -0.75 4.13 4.53 1g1xA1 VAL 40 HB -0.31 0.01 -0.00 -0.04 2.12 1.78 1g1xA1 VAL 40 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 1g1xA1 VAL 40 HG23 0.00 0.02 0.00 -0.04 0.95 0.94 1g1xA1 GLU 41 H 0.13 0.00 0.27 -0.55 8.60 8.46 1g1xA1 GLU 41 HA -0.03 0.22 0.86 -0.75 4.29 4.58 1g1xA1 GLU 41 HB2 -0.23 0.09 -0.15 -0.04 2.09 1.76 1g1xA1 GLU 41 HB3 -0.03 -0.08 0.02 -0.04 1.99 1.86 1g1xA1 GLU 41 HG2 -0.18 -0.04 -0.25 -0.04 2.34 1.84 1g1xA1 GLU 41 HG3 -0.17 0.00 -0.02 -0.04 2.34 2.12 1g1xA1 GLU 42 H -0.06 0.24 0.00 -0.55 8.60 8.24 1g1xA1 GLU 42 HA -0.08 0.26 1.06 -0.75 4.29 4.78 1g1xA1 GLU 42 HB2 -0.03 -0.04 -0.17 -0.04 2.09 1.81 1g1xA1 GLU 42 HB3 -0.01 0.03 0.18 -0.04 1.99 2.15 1g1xA1 GLU 42 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1g1xA1 GLU 42 HG3 -0.07 0.05 0.01 -0.04 2.34 2.30 1g1xA1 LEU 43 H -0.08 0.27 0.04 -0.55 8.37 8.06 1g1xA1 LEU 43 HA -0.10 0.04 0.49 -0.75 4.35 4.02 1g1xA1 LEU 43 HB2 -0.11 -0.09 0.08 -0.04 1.64 1.48 1g1xA1 LEU 43 HB3 -0.09 0.11 0.05 -0.04 1.64 1.67 1g1xA1 LEU 43 HG -0.15 -0.03 0.03 -0.04 1.64 1.45 1g1xA1 LEU 43 HD13 -0.12 0.01 0.11 -0.04 0.93 0.89 1g1xA1 LEU 43 HD23 -0.11 -0.01 0.04 -0.04 0.89 0.77 1g1xA1 GLY 44 H -0.38 0.11 -0.36 -0.55 8.43 7.25 1g1xA1 GLY 44 HA2 -1.74 -0.06 0.26 -0.51 4.01 1.95 1g1xA1 GLY 44 HA3 -0.25 0.04 0.35 -0.51 4.01 3.65 1g1xA1 LEU 45 H 0.26 0.00 0.18 -0.55 8.37 8.26 1g1xA1 LEU 45 HA 0.20 0.43 0.43 -0.75 4.35 4.66 1g1xA1 LEU 45 HB2 0.10 -0.01 0.06 -0.04 1.64 1.74 1g1xA1 LEU 45 HB3 0.10 -0.00 -0.01 -0.04 1.64 1.69 1g1xA1 LEU 45 HG 0.20 0.00 -0.04 -0.04 1.64 1.76 1g1xA1 LEU 45 HD13 0.39 0.02 0.11 -0.04 0.93 1.41 1g1xA1 LEU 45 HD23 0.08 0.01 -0.02 -0.04 0.89 0.91 1g1xA1 ARG 46 H 0.13 0.28 0.35 -0.55 8.46 8.67 1g1xA1 ARG 46 HA -0.06 0.09 0.71 -0.75 4.34 4.32 1g1xA1 ARG 46 HB2 -0.27 0.20 -0.21 -0.04 1.90 1.59 1g1xA1 ARG 46 HB3 -0.31 -0.12 0.04 -0.04 1.80 1.37 1g1xA1 ARG 46 HG2 -0.29 -0.09 0.04 -0.04 1.67 1.29 1g1xA1 ARG 46 HG3 -0.17 0.01 0.19 -0.04 1.67 1.66 1g1xA1 ARG 46 HD2 -0.29 0.13 0.03 -0.04 3.22 3.05 1g1xA1 ARG 46 HD3 -0.80 -0.04 -0.02 -0.04 3.22 2.32 1g1xA1 ARG 47 H -0.04 0.15 0.17 -0.55 8.46 8.18 1g1xA1 ARG 47 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1g1xA1 ARG 47 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.97 1g1xA1 ARG 47 HB3 -0.01 0.08 0.12 -0.04 1.80 1.95 1g1xA1 ARG 47 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 1g1xA1 ARG 47 HG3 -0.02 -0.03 0.10 -0.04 1.67 1.68 1g1xA1 ARG 47 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 1g1xA1 ARG 47 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1g1xA1 LEU 48 H -0.05 -0.07 -0.35 -0.55 8.37 7.36 1g1xA1 LEU 48 HA -0.01 -0.04 0.23 -0.75 4.35 3.78 1g1xA1 LEU 48 HB2 -0.02 0.52 -0.11 -0.04 1.64 1.99 1g1xA1 LEU 48 HB3 -0.12 -0.20 0.18 -0.04 1.64 1.46 1g1xA1 LEU 48 HG 0.09 -0.06 -0.22 -0.04 1.64 1.42 1g1xA1 LEU 48 HD13 -0.06 0.01 -0.24 -0.04 0.93 0.60 1g1xA1 LEU 48 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.89 1g1xA1 ALA 49 H -0.12 -0.03 0.19 -0.55 8.40 7.89 1g1xA1 ALA 49 HA 0.04 0.20 0.67 -0.75 4.34 4.50 1g1xA1 ALA 49 HB3 0.13 -0.00 -0.05 -0.04 1.41 1.45 1g1xA1 TYR 50 H -0.20 0.10 0.24 -0.55 8.29 7.88 1g1xA1 TYR 50 HA 0.02 0.15 0.53 -0.75 4.56 4.50 1g1xA1 TYR 50 HB2 0.02 0.05 0.08 -0.04 3.06 3.17 1g1xA1 TYR 50 HB3 0.02 0.08 -0.05 -0.04 2.98 2.99 1g1xA1 TYR 50 HD2 0.03 0.06 -0.22 -0.04 7.15 6.97 1g1xA1 TYR 50 HE2 0.03 0.01 -0.08 -0.04 6.85 6.78 1g1xA1 PRO 51 HA -0.03 0.16 0.47 -0.51 4.44 4.53 1g1xA1 PRO 51 HB2 0.04 -0.10 -0.07 -0.04 2.28 2.10 1g1xA1 PRO 51 HB3 0.03 0.10 0.02 -0.04 2.02 2.14 1g1xA1 PRO 51 HG2 0.10 -0.01 0.12 -0.04 2.03 2.21 1g1xA1 PRO 51 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1g1xA1 PRO 51 HD2 0.19 0.08 0.20 -0.04 3.68 4.10 1g1xA1 PRO 51 HD3 0.09 0.15 0.15 -0.04 3.65 3.99 1g1xA1 ILE 52 H -0.06 0.54 0.14 -0.55 8.25 8.32 1g1xA1 ILE 52 HA 0.01 0.13 0.91 -0.75 4.18 4.48 1g1xA1 ILE 52 HB -0.08 -0.00 0.07 -0.04 1.89 1.84 1g1xA1 ILE 52 HG12 -0.15 0.05 -0.14 -0.04 1.49 1.20 1g1xA1 ILE 52 HG13 -0.41 0.12 -0.16 -0.04 1.21 0.72 1g1xA1 ILE 52 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1g1xA1 ILE 52 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.58 1g1xA1 ALA 53 H 0.02 0.20 0.07 -0.55 8.40 8.14 1g1xA1 ALA 53 HA 0.01 0.04 0.32 -0.75 4.34 3.96 1g1xA1 ALA 53 HB3 -0.00 0.08 0.10 -0.04 1.41 1.54 1g1xA1 LYS 54 H 0.02 0.08 -0.43 -0.55 8.42 7.53 1g1xA1 LYS 54 HA 0.02 -0.01 0.23 -0.75 4.32 3.81 1g1xA1 LYS 54 HB2 0.01 0.25 0.40 -0.04 1.87 2.49 1g1xA1 LYS 54 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1g1xA1 LYS 54 HG2 0.01 -0.07 -0.53 -0.04 1.46 0.83 1g1xA1 LYS 54 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 1g1xA1 LYS 54 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1g1xA1 LYS 54 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1g1xA1 LYS 54 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1g1xA1 LYS 54 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1g1xA1 ASP 55 H 0.00 0.47 -0.50 -0.55 8.40 7.83 1g1xA1 ASP 55 HA 0.01 0.03 0.38 -0.75 4.63 4.29 1g1xA1 ASP 55 HB2 0.00 0.10 0.15 -0.04 2.71 2.93 1g1xA1 ASP 55 HB3 0.01 -0.00 0.17 -0.04 2.70 2.84 1g1xA1 PRO 56 HA -0.01 0.08 0.65 -0.51 4.44 4.65 1g1xA1 PRO 56 HB2 0.01 0.06 0.17 -0.04 2.28 2.47 1g1xA1 PRO 56 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1g1xA1 PRO 56 HG2 0.01 0.02 -0.08 -0.04 2.03 1.94 1g1xA1 PRO 56 HG3 0.01 -0.00 0.04 -0.04 2.03 2.04 1g1xA1 PRO 56 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 1g1xA1 PRO 56 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1g1xA1 GLN 57 H 0.02 0.14 -0.56 -0.55 8.47 7.52 1g1xA1 GLN 57 HA 0.06 0.24 0.48 -0.75 4.36 4.39 1g1xA1 GLN 57 HB2 0.03 0.09 -0.35 -0.04 2.15 1.88 1g1xA1 GLN 57 HB3 0.04 -0.10 -0.06 -0.04 2.02 1.87 1g1xA1 GLN 57 HG2 0.09 -0.10 -0.09 -0.04 2.40 2.26 1g1xA1 GLN 57 HG3 0.05 0.24 -0.22 -0.04 2.39 2.43 1g1xA1 GLN 57 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.85 1g1xA1 GLN 57 HE22 0.04 -0.06 -0.25 -0.04 7.69 7.39 1g1xA1 GLY 58 H 0.20 0.38 0.23 -0.55 8.43 8.69 1g1xA1 GLY 58 HA2 0.07 0.22 0.94 -0.51 4.01 4.73 1g1xA1 GLY 58 HA3 0.04 0.02 0.21 -0.51 4.01 3.77 1g1xA1 TYR 59 H 0.11 0.62 0.16 -0.55 8.29 8.63 1g1xA1 TYR 59 HA 0.14 0.05 0.35 -0.75 4.56 4.35 1g1xA1 TYR 59 HB2 0.03 0.01 -0.04 -0.04 3.06 3.02 1g1xA1 TYR 59 HB3 0.00 0.02 0.09 -0.04 2.98 3.05 1g1xA1 TYR 59 HD2 0.04 -0.04 -0.05 -0.04 7.15 7.06 1g1xA1 TYR 59 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1g1xA1 PHE 60 H 0.13 0.53 -0.13 -0.55 8.34 8.32 1g1xA1 PHE 60 HA -0.02 0.30 0.93 -0.75 4.62 5.07 1g1xA1 PHE 60 HB2 -0.12 0.12 0.08 -0.04 3.15 3.19 1g1xA1 PHE 60 HB3 -0.03 0.03 -0.02 -0.04 3.06 3.00 1g1xA1 PHE 60 HD2 -0.01 0.10 -0.18 -0.04 7.28 7.14 1g1xA1 PHE 60 HE2 -0.00 -0.02 -0.10 -0.04 7.38 7.22 1g1xA1 PHE 60 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 1g1xA1 LEU 61 H 0.05 0.76 0.42 -0.55 8.37 9.06 1g1xA1 LEU 61 HA 0.04 0.17 0.93 -0.75 4.35 4.74 1g1xA1 LEU 61 HB2 0.24 0.03 0.10 -0.04 1.64 1.97 1g1xA1 LEU 61 HB3 0.33 -0.17 0.18 -0.04 1.64 1.94 1g1xA1 LEU 61 HG 0.17 0.08 -0.13 -0.04 1.64 1.72 1g1xA1 LEU 61 HD13 0.30 -0.00 -0.08 -0.04 0.93 1.10 1g1xA1 LEU 61 HD23 0.12 0.00 -0.07 -0.04 0.89 0.91 1g1xA1 TRP 62 H 0.09 0.08 0.15 -0.55 7.97 7.75 1g1xA1 TRP 62 HA 0.15 -0.06 0.77 -0.75 4.62 4.73 1g1xA1 TRP 62 HB2 0.02 0.21 -0.37 -0.04 3.23 3.05 1g1xA1 TRP 62 HB3 -0.06 -0.25 0.16 -0.04 3.23 3.04 1g1xA1 TRP 62 HD1 0.07 0.05 0.06 -0.04 7.22 7.36 1g1xA1 TRP 62 HE1 0.05 0.04 -0.06 -0.04 10.20 10.19 1g1xA1 TRP 62 HE3 -0.03 -0.27 -0.03 -0.04 7.59 7.21 1g1xA1 TRP 62 HZ2 0.03 0.03 -0.07 -0.04 7.44 7.39 1g1xA1 TRP 62 HZ3 0.01 0.00 -0.20 -0.04 7.13 6.90 1g1xA1 TRP 62 HH2 0.02 0.02 -0.07 -0.04 7.19 7.12 1g1xA1 TYR 63 H 0.27 -0.11 0.30 -0.55 8.29 8.20 1g1xA1 TYR 63 HA -0.01 0.28 0.72 -0.75 4.56 4.80 1g1xA1 TYR 63 HB2 -0.18 0.08 0.07 -0.04 3.06 2.99 1g1xA1 TYR 63 HB3 -0.09 0.04 -0.06 -0.04 2.98 2.83 1g1xA1 TYR 63 HD2 0.00 0.04 -0.43 -0.04 7.15 6.72 1g1xA1 TYR 63 HE2 0.05 0.04 -0.08 -0.04 6.85 6.82 1g1xA1 GLN 64 H -0.13 0.54 0.42 -0.55 8.47 8.75 1g1xA1 GLN 64 HA -0.47 0.28 1.05 -0.75 4.36 4.47 1g1xA1 GLN 64 HB2 -0.41 -0.00 0.08 -0.04 2.15 1.78 1g1xA1 GLN 64 HB3 -0.01 -0.13 0.26 -0.04 2.02 2.10 1g1xA1 GLN 64 HG2 -0.03 0.02 -0.10 -0.04 2.40 2.25 1g1xA1 GLN 64 HG3 -0.09 0.15 0.14 -0.04 2.39 2.54 1g1xA1 GLN 64 HE21 0.08 0.00 -0.04 -0.04 6.97 6.97 1g1xA1 GLN 64 HE22 0.04 0.00 -0.05 -0.04 7.69 7.65 1g1xA1 VAL 65 H -0.08 0.38 0.23 -0.55 8.24 8.22 1g1xA1 VAL 65 HA 0.00 0.14 1.26 -0.75 4.13 4.77 1g1xA1 VAL 65 HB 0.01 0.01 -0.12 -0.04 2.12 1.97 1g1xA1 VAL 65 HG13 -0.04 -0.01 -0.37 -0.04 0.97 0.51 1g1xA1 VAL 65 HG23 0.03 0.01 -0.26 -0.04 0.95 0.68 1g1xA1 GLU 66 H 0.03 0.34 0.24 -0.55 8.60 8.66 1g1xA1 GLU 66 HA 0.04 0.36 0.96 -0.75 4.29 4.90 1g1xA1 GLU 66 HB2 0.02 -0.01 -0.07 -0.04 2.09 1.99 1g1xA1 GLU 66 HB3 0.02 -0.04 0.26 -0.04 1.99 2.19 1g1xA1 GLU 66 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1g1xA1 GLU 66 HG3 0.03 -0.00 -0.11 -0.04 2.34 2.21 1g1xA1 MET 67 H 0.15 0.44 0.33 -0.55 8.47 8.84 1g1xA1 MET 67 HA 0.05 0.31 0.66 -0.75 4.52 4.79 1g1xA1 MET 67 HB2 0.03 0.22 -0.05 -0.04 2.15 2.32 1g1xA1 MET 67 HB3 0.04 -0.04 -0.35 -0.04 2.03 1.63 1g1xA1 MET 67 HG2 0.11 -0.08 -0.23 -0.04 2.63 2.39 1g1xA1 MET 67 HG3 0.01 -0.08 -0.50 -0.04 2.56 1.95 1g1xA1 MET 67 HE3 -0.04 0.12 -0.25 -0.04 2.10 1.89 1g1xA1 PRO 68 HA 0.06 0.16 0.55 -0.51 4.44 4.70 1g1xA1 PRO 68 HB2 0.03 -0.07 0.17 -0.04 2.28 2.38 1g1xA1 PRO 68 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1g1xA1 PRO 68 HG2 0.03 0.08 0.09 -0.04 2.03 2.18 1g1xA1 PRO 68 HG3 0.03 0.09 0.09 -0.04 2.03 2.19 1g1xA1 PRO 68 HD2 0.04 0.26 0.19 -0.04 3.68 4.13 1g1xA1 PRO 68 HD3 0.04 0.30 0.24 -0.04 3.65 4.19 1g1xA1 GLU 69 H 0.11 0.32 0.21 -0.55 8.60 8.68 1g1xA1 GLU 69 HA 0.07 0.03 0.29 -0.75 4.29 3.93 1g1xA1 GLU 69 HB2 0.06 0.02 -0.04 -0.04 2.09 2.09 1g1xA1 GLU 69 HB3 0.18 0.02 0.09 -0.04 1.99 2.23 1g1xA1 GLU 69 HG2 0.07 0.04 0.03 -0.04 2.34 2.44 1g1xA1 GLU 69 HG3 0.13 0.07 0.05 -0.04 2.34 2.56 1g1xA1 ASP 70 H 0.02 0.08 -0.54 -0.55 8.40 7.41 1g1xA1 ASP 70 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1g1xA1 ASP 70 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 1g1xA1 ASP 70 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1g1xA1 ARG 71 H -0.03 0.92 -0.15 -0.55 8.46 8.64 1g1xA1 ARG 71 HA -0.02 0.14 0.99 -0.75 4.34 4.69 1g1xA1 ARG 71 HB2 0.04 0.19 0.07 -0.04 1.90 2.15 1g1xA1 ARG 71 HB3 0.18 -0.07 0.13 -0.04 1.80 2.01 1g1xA1 ARG 71 HG2 0.07 0.01 -0.16 -0.04 1.67 1.54 1g1xA1 ARG 71 HG3 0.04 -0.06 -0.11 -0.04 1.67 1.50 1g1xA1 ARG 71 HD2 0.05 -0.03 -0.03 -0.04 3.22 3.16 1g1xA1 ARG 71 HD3 0.08 0.15 -0.05 -0.04 3.22 3.36 1g1xA1 VAL 72 H -0.15 0.33 -0.13 -0.55 8.24 7.73 1g1xA1 VAL 72 HA -0.29 0.06 0.28 -0.75 4.13 3.42 1g1xA1 VAL 72 HB -0.27 0.09 0.06 -0.04 2.12 1.95 1g1xA1 VAL 72 HG13 -0.42 -0.00 -0.17 -0.04 0.97 0.34 1g1xA1 VAL 72 HG23 -0.77 0.00 -0.11 -0.04 0.95 0.04 1g1xA1 ASN 73 H -0.14 0.19 -0.29 -0.55 8.53 7.74 1g1xA1 ASN 73 HA -0.14 0.10 0.45 -0.75 4.76 4.42 1g1xA1 ASN 73 HB2 -0.08 0.03 0.04 -0.04 2.88 2.83 1g1xA1 ASN 73 HB3 -0.08 0.03 -0.06 -0.04 2.79 2.65 1g1xA1 ASN 73 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.94 1g1xA1 ASN 73 HD22 -0.05 0.03 -0.00 -0.04 7.74 7.67 1g1xA1 ASP 74 H -0.17 0.13 -0.26 -0.55 8.40 7.55 1g1xA1 ASP 74 HA -0.15 0.04 0.37 -0.75 4.63 4.13 1g1xA1 ASP 74 HB2 -0.24 0.16 0.17 -0.04 2.71 2.76 1g1xA1 ASP 74 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 1g1xA1 LEU 75 H -0.57 0.67 -0.14 -0.55 8.37 7.79 1g1xA1 LEU 75 HA -1.13 -0.01 0.36 -0.75 4.35 2.82 1g1xA1 LEU 75 HB2 -0.49 0.06 0.01 -0.04 1.64 1.18 1g1xA1 LEU 75 HB3 -0.34 0.10 0.09 -0.04 1.64 1.45 1g1xA1 LEU 75 HG -0.21 -0.00 -0.33 -0.04 1.64 1.06 1g1xA1 LEU 75 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.68 1g1xA1 LEU 75 HD23 -0.14 0.01 -0.13 -0.04 0.89 0.58 1g1xA1 ALA 76 H -0.25 0.54 -0.13 -0.55 8.40 8.01 1g1xA1 ALA 76 HA -0.14 -0.01 0.31 -0.75 4.34 3.74 1g1xA1 ALA 76 HB3 -0.12 0.04 0.06 -0.04 1.41 1.35 1g1xA1 ARG 77 H -0.16 0.44 -0.37 -0.55 8.46 7.82 1g1xA1 ARG 77 HA -0.06 0.00 0.35 -0.75 4.34 3.87 1g1xA1 ARG 77 HB2 -0.09 0.05 0.12 -0.04 1.90 1.94 1g1xA1 ARG 77 HB3 -0.09 0.15 0.13 -0.04 1.80 1.96 1g1xA1 ARG 77 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.49 1g1xA1 ARG 77 HG3 -0.04 -0.03 0.02 -0.04 1.67 1.58 1g1xA1 ARG 77 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1g1xA1 ARG 77 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1g1xA1 GLU 78 H -0.16 0.52 -0.13 -0.55 8.60 8.28 1g1xA1 GLU 78 HA 0.01 -0.04 0.38 -0.75 4.29 3.89 1g1xA1 GLU 78 HB2 -0.07 0.08 0.20 -0.04 2.09 2.25 1g1xA1 GLU 78 HB3 -0.05 0.01 0.23 -0.04 1.99 2.15 1g1xA1 GLU 78 HG2 0.30 -0.05 0.00 -0.04 2.34 2.55 1g1xA1 GLU 78 HG3 0.07 -0.04 -0.10 -0.04 2.34 2.23 1g1xA1 LEU 79 H -0.09 0.56 -0.02 -0.55 8.37 8.28 1g1xA1 LEU 79 HA -0.03 -0.09 0.25 -0.75 4.35 3.72 1g1xA1 LEU 79 HB2 -0.08 0.13 -0.00 -0.04 1.64 1.64 1g1xA1 LEU 79 HB3 -0.06 -0.08 0.02 -0.04 1.64 1.48 1g1xA1 LEU 79 HG -0.12 0.31 -0.06 -0.04 1.64 1.73 1g1xA1 LEU 79 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.61 1g1xA1 LEU 79 HD23 -0.06 -0.05 -0.01 -0.04 0.89 0.72 1g1xA1 ARG 80 H -0.05 0.42 -0.57 -0.55 8.46 7.71 1g1xA1 ARG 80 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1g1xA1 ARG 80 HB2 -0.03 0.10 0.11 -0.04 1.90 2.03 1g1xA1 ARG 80 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 1g1xA1 ARG 80 HG2 -0.04 -0.12 -0.04 -0.04 1.67 1.43 1g1xA1 ARG 80 HG3 -0.06 0.54 0.06 -0.04 1.67 2.17 1g1xA1 ARG 80 HD2 -0.04 -0.04 -0.09 -0.04 3.22 3.00 1g1xA1 ARG 80 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1g1xA1 ILE 81 H -0.02 0.53 0.00 -0.55 8.25 8.21 1g1xA1 ILE 81 HA -0.01 -0.04 0.35 -0.75 4.18 3.73 1g1xA1 ILE 81 HB -0.00 -0.12 0.17 -0.04 1.89 1.90 1g1xA1 ILE 81 HG12 -0.01 -0.09 0.10 -0.04 1.49 1.45 1g1xA1 ILE 81 HG13 -0.01 0.48 0.34 -0.04 1.21 1.97 1g1xA1 ILE 81 HG23 -0.00 -0.05 -0.10 -0.04 0.93 0.74 1g1xA1 ILE 81 HD13 0.01 -0.06 0.05 -0.04 0.88 0.84 1g1xA1 ARG 82 H -0.01 0.12 -0.10 -0.55 8.46 7.91 1g1xA1 ARG 82 HA -0.00 -0.11 0.42 -0.75 4.34 3.90 1g1xA1 ARG 82 HB2 -0.01 0.19 0.10 -0.04 1.90 2.15 1g1xA1 ARG 82 HB3 -0.00 -0.20 0.04 -0.04 1.80 1.59 1g1xA1 ARG 82 HG2 -0.00 0.00 0.08 -0.04 1.67 1.71 1g1xA1 ARG 82 HG3 -0.00 0.07 0.03 -0.04 1.67 1.72 1g1xA1 ARG 82 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1g1xA1 ARG 82 HD3 -0.00 -0.09 0.03 -0.04 3.22 3.12 1g1xA1 ASP 83 H -0.00 0.05 0.21 -0.55 8.40 8.11 1g1xA1 ASP 83 HA -0.01 0.25 0.43 -0.75 4.63 4.55 1g1xA1 ASP 83 HB2 -0.00 -0.08 0.08 -0.04 2.71 2.66 1g1xA1 ASP 83 HB3 -0.00 0.01 0.14 -0.04 2.70 2.81 1g1xA1 ASN 84 H -0.00 -0.02 -0.47 -0.55 8.53 7.48 1g1xA1 ASN 84 HA -0.01 0.19 0.83 -0.75 4.76 5.02 1g1xA1 ASN 84 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.84 1g1xA1 ASN 84 HB3 -0.00 -0.06 0.10 -0.04 2.79 2.78 1g1xA1 ASN 84 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1g1xA1 ASN 84 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1g1xA1 VAL 85 H -0.01 0.48 -0.15 -0.55 8.24 8.02 1g1xA1 VAL 85 HA -0.01 0.07 0.77 -0.75 4.13 4.20 1g1xA1 VAL 85 HB -0.02 0.31 0.22 -0.04 2.12 2.59 1g1xA1 VAL 85 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 1g1xA1 VAL 85 HG23 -0.00 -0.06 0.02 -0.04 0.95 0.86 1g1xA1 ARG 86 H -0.03 0.41 0.20 -0.55 8.46 8.48 1g1xA1 ARG 86 HA -0.01 0.25 0.82 -0.75 4.34 4.64 1g1xA1 ARG 86 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.83 1g1xA1 ARG 86 HB3 -0.01 0.04 -0.07 -0.04 1.80 1.72 1g1xA1 ARG 86 HG2 -0.03 0.07 -0.08 -0.04 1.67 1.60 1g1xA1 ARG 86 HG3 -0.05 0.00 -0.20 -0.04 1.67 1.38 1g1xA1 ARG 86 HD2 -0.02 -0.05 -0.18 -0.04 3.22 2.92 1g1xA1 ARG 86 HD3 -0.02 -0.00 -0.13 -0.04 3.22 3.02 1g1xA1 ARG 87 H -0.04 0.20 -0.09 -0.55 8.46 7.97 1g1xA1 ARG 87 HA -0.02 0.08 0.41 -0.75 4.34 4.05 1g1xA1 ARG 87 HB2 -0.04 0.18 -0.27 -0.04 1.90 1.73 1g1xA1 ARG 87 HB3 -0.09 -0.16 0.00 -0.04 1.80 1.51 1g1xA1 ARG 87 HG2 -0.00 -0.06 -0.16 -0.04 1.67 1.41 1g1xA1 ARG 87 HG3 0.00 0.03 -0.07 -0.04 1.67 1.59 1g1xA1 ARG 87 HD2 0.04 -0.06 -0.05 -0.04 3.22 3.11 1g1xA1 ARG 87 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1g1xA1 VAL 88 H -0.02 0.29 0.08 -0.55 8.24 8.04 1g1xA1 VAL 88 HA -0.02 0.27 0.91 -0.75 4.13 4.53 1g1xA1 VAL 88 HB -0.04 -0.02 0.06 -0.04 2.12 2.08 1g1xA1 VAL 88 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 1g1xA1 VAL 88 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.57 1g1xA1 MET 89 H 0.00 0.63 0.18 -0.55 8.47 8.74 1g1xA1 MET 89 HA -0.01 0.07 0.89 -0.75 4.52 4.72 1g1xA1 MET 89 HB2 0.03 -0.02 -0.11 -0.04 2.15 2.00 1g1xA1 MET 89 HB3 0.05 -0.04 0.02 -0.04 2.03 2.02 1g1xA1 MET 89 HG2 0.05 0.01 -0.38 -0.04 2.63 2.26 1g1xA1 MET 89 HG3 0.03 0.04 -0.09 -0.04 2.56 2.50 1g1xA1 MET 89 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.03 1g1xA1 VAL 90 H -0.03 0.07 0.13 -0.55 8.24 7.86 1g1xA1 VAL 90 HA -0.03 0.47 1.03 -0.75 4.13 4.86 1g1xA1 VAL 90 HB -0.10 -0.06 0.03 -0.04 2.12 1.94 1g1xA1 VAL 90 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.71 1g1xA1 VAL 90 HG23 -0.12 0.01 -0.04 -0.04 0.95 0.75 1g1xA1 VAL 91 H 0.07 0.34 0.32 -0.55 8.24 8.42 1g1xA1 VAL 91 HA 0.09 0.09 0.85 -0.75 4.13 4.40 1g1xA1 VAL 91 HB 0.06 0.00 -0.05 -0.04 2.12 2.10 1g1xA1 VAL 91 HG13 0.06 0.02 -0.19 -0.04 0.97 0.82 1g1xA1 VAL 91 HG23 0.05 -0.00 -0.35 -0.04 0.95 0.62 1g1xA1 LYS 92 H 0.10 0.12 0.15 -0.55 8.42 8.24 1g1xA1 LYS 92 HA -0.20 0.06 0.62 -0.75 4.32 4.05 1g1xA1 LYS 92 HB2 0.00 -0.03 0.16 -0.04 1.87 1.97 1g1xA1 LYS 92 HB3 -0.10 0.11 0.12 -0.04 1.79 1.88 1g1xA1 LYS 92 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 1g1xA1 LYS 92 HG3 0.22 -0.07 0.07 -0.04 1.46 1.64 1g1xA1 LYS 92 HD2 0.08 -0.01 0.04 -0.04 1.69 1.75 1g1xA1 LYS 92 HD3 0.05 -0.01 0.08 -0.04 1.68 1.76 1g1xA1 LYS 92 HE2 -0.00 0.05 0.04 -0.04 2.99 3.04 1g1xA1 LYS 92 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1g1xA1 SER 93 H -0.20 0.76 0.45 -0.55 8.46 8.92 1g1xA1 SER 93 HA 0.01 0.02 0.35 -0.75 4.49 4.13 1g1xA1 SER 93 HB2 -0.08 -0.03 -0.02 -0.04 3.95 3.78 1g1xA1 SER 93 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 1g1xA1 GLN 94 H 0.05 0.23 0.14 -0.55 8.47 8.34 1g1xA1 GLN 94 HA 0.01 0.08 0.70 -0.75 4.36 4.40 1g1xA1 GLN 94 HB2 0.05 0.01 -0.08 -0.04 2.15 2.09 1g1xA1 GLN 94 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1g1xA1 GLN 94 HG2 0.00 0.17 -0.43 -0.04 2.40 2.10 1g1xA1 GLN 94 HG3 0.03 0.08 -0.34 -0.04 2.39 2.12 1g1xA1 GLN 94 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1g1xA1 GLN 94 HE22 0.01 0.06 -0.05 -0.04 7.69 7.67 1g1xA1 GLU 95 H 0.04 0.08 0.10 -0.55 8.60 8.27 1g1xA1 GLU 95 HA 0.04 0.06 0.41 -0.75 4.29 4.05 1g1xA1 GLU 95 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 1g1xA1 GLU 95 HB3 0.04 0.11 0.05 -0.04 1.99 2.15 1g1xA1 GLU 95 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1g1xA1 GLU 95 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1g1xA1 PRO 96 HA 0.09 0.06 0.47 -0.51 4.44 4.55 1g1xA1 PRO 96 HB2 0.03 0.03 -0.07 -0.04 2.28 2.22 1g1xA1 PRO 96 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1g1xA1 PRO 96 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1g1xA1 PRO 96 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1g1xA1 PRO 96 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 1g1xA1 PRO 96 HD3 0.04 0.13 0.19 -0.04 3.65 3.98 1g1xA1 PHE 97 H 0.19 0.16 0.13 -0.55 8.34 8.26 1g1xA1 PHE 97 HA 0.01 0.13 0.74 -0.75 4.62 4.75 1g1xA1 PHE 97 HB2 0.01 0.06 0.06 -0.04 3.15 3.24 1g1xA1 PHE 97 HB3 0.01 -0.02 0.17 -0.04 3.06 3.17 1g1xA1 PHE 97 HD2 0.01 0.01 -0.06 -0.04 7.28 7.19 1g1xA1 PHE 97 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.30 1g1xA1 PHE 97 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 1g1xA1 LEU 98 H -0.38 0.23 0.03 -0.55 8.37 7.71 1g1xA1 LEU 98 HA -0.26 0.04 0.16 -0.75 4.35 3.53 1g1xA1 LEU 98 HB2 -0.43 -0.05 -0.22 -0.04 1.64 0.90 1g1xA1 LEU 98 HB3 -0.07 0.34 0.33 -0.04 1.64 2.19 1g1xA1 LEU 98 HG -0.13 -0.02 0.03 -0.04 1.64 1.48 1g1xA1 LEU 98 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1g1xA1 LEU 98 HD23 -0.03 0.00 0.03 -0.04 0.89 0.84