============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 41.817 21.815 36.642 -99.200 -91.000 HIS 14 0.900 42.078 14.652 27.541 -99.200 -91.000 PHE 23 1.000 49.305 18.579 28.176 -99.200 -91.000 TYR 27 0.840 41.657 28.932 36.758 -99.200 -91.000 PHE 31 1.000 47.031 35.282 41.353 -99.200 -91.000 HIS 32 0.900 45.486 43.238 42.645 -99.200 -91.000 HIS 52 0.900 53.577 31.296 33.287 -99.200 -91.000 PHE 57 1.000 43.062 42.678 34.192 -99.200 -91.000 TRP 61 1.040 39.516 46.255 38.730 -99.200 -91.000 TRP6 61 1.020 40.007 46.877 36.508 -99.200 -91.000 PHE 63 1.000 46.752 40.644 38.530 -99.200 -91.000 TYR 64 0.840 41.941 34.579 34.222 -99.200 -91.000 TYR 67 0.840 51.985 28.742 37.223 -99.200 -91.000 TYR 68 0.840 50.193 24.515 30.134 -99.200 -91.000 PHE 71 1.000 49.009 13.599 35.368 -99.200 -91.000 TYR 79 0.840 51.705 13.183 39.414 -99.200 -91.000 HIS 85 0.900 49.217 36.366 46.585 -99.200 -91.000 TRP 96 1.040 44.903 14.930 40.256 -99.200 -91.000 TRP6 96 1.020 45.547 12.833 39.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1yE1 MET 0 HA -0.01 -0.10 0.13 -0.75 4.52 3.78 1i1yE1 MET 0 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 1i1yE1 MET 0 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 1i1yE1 MET 0 HG2 -0.01 -0.03 0.04 -0.04 2.63 2.59 1i1yE1 MET 0 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 1i1yE1 MET 0 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.06 1i1yE1 ILE 1 H -0.03 0.00 0.05 -0.55 8.25 7.72 1i1yE1 ILE 1 HA 0.00 0.04 0.45 -0.75 4.18 3.93 1i1yE1 ILE 1 HB -0.14 -0.04 0.09 -0.04 1.89 1.76 1i1yE1 ILE 1 HG12 -0.03 0.03 0.04 -0.04 1.49 1.49 1i1yE1 ILE 1 HG13 -0.04 -0.02 0.03 -0.04 1.21 1.14 1i1yE1 ILE 1 HG23 -0.07 -0.00 -0.18 -0.04 0.93 0.64 1i1yE1 ILE 1 HD13 -0.08 -0.00 0.00 -0.04 0.88 0.76 1i1yE1 GLN 2 H 0.05 0.19 0.12 -0.55 8.47 8.28 1i1yE1 GLN 2 HA 0.18 0.27 0.49 -0.75 4.36 4.54 1i1yE1 GLN 2 HB2 0.07 -0.01 0.13 -0.04 2.15 2.29 1i1yE1 GLN 2 HB3 0.11 -0.07 0.06 -0.04 2.02 2.08 1i1yE1 GLN 2 HG2 0.09 -0.04 0.18 -0.04 2.40 2.60 1i1yE1 GLN 2 HG3 0.06 0.25 -0.22 -0.04 2.39 2.44 1i1yE1 GLN 2 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.87 1i1yE1 GLN 2 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1i1yE1 ARG 3 H 0.27 0.63 0.27 -0.55 8.46 9.07 1i1yE1 ARG 3 HA 0.10 0.14 0.99 -0.75 4.34 4.82 1i1yE1 ARG 3 HB2 0.19 -0.13 -0.02 -0.04 1.90 1.90 1i1yE1 ARG 3 HB3 0.11 0.24 0.03 -0.04 1.80 2.14 1i1yE1 ARG 3 HG2 0.06 0.03 -0.06 -0.04 1.67 1.66 1i1yE1 ARG 3 HG3 0.07 -0.10 -0.27 -0.04 1.67 1.33 1i1yE1 ARG 3 HD2 0.08 -0.01 -0.21 -0.04 3.22 3.05 1i1yE1 ARG 3 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1i1yE1 THR 4 H 0.08 0.11 0.15 -0.55 8.28 8.07 1i1yE1 THR 4 HA -0.01 0.12 0.45 -0.75 4.39 4.18 1i1yE1 THR 4 HB 0.07 -0.03 -0.07 -0.04 4.32 4.25 1i1yE1 THR 4 HG23 0.05 -0.01 0.07 -0.04 1.22 1.30 1i1yE1 PRO 5 HA 0.10 0.21 0.44 -0.51 4.44 4.68 1i1yE1 PRO 5 HB2 -0.15 0.06 -0.21 -0.04 2.28 1.93 1i1yE1 PRO 5 HB3 -0.42 -0.02 -0.03 -0.04 2.02 1.51 1i1yE1 PRO 5 HG2 -0.13 0.01 -0.02 -0.04 2.03 1.85 1i1yE1 PRO 5 HG3 -0.34 0.01 -0.09 -0.04 2.03 1.57 1i1yE1 PRO 5 HD2 -0.11 0.03 0.10 -0.04 3.68 3.66 1i1yE1 PRO 5 HD3 -0.63 0.16 0.11 -0.04 3.65 3.24 1i1yE1 LYS 6 H 0.07 0.59 0.35 -0.55 8.42 8.87 1i1yE1 LYS 6 HA 0.03 0.09 0.61 -0.75 4.32 4.29 1i1yE1 LYS 6 HB2 0.06 -0.07 0.11 -0.04 1.87 1.93 1i1yE1 LYS 6 HB3 0.05 -0.01 0.08 -0.04 1.79 1.87 1i1yE1 LYS 6 HG2 0.04 0.01 -0.02 -0.04 1.46 1.44 1i1yE1 LYS 6 HG3 0.05 0.14 -0.03 -0.04 1.46 1.58 1i1yE1 LYS 6 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.61 1i1yE1 LYS 6 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.65 1i1yE1 LYS 6 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 1i1yE1 LYS 6 HE3 0.05 0.13 -0.01 -0.04 2.99 3.12 1i1yE1 ILE 7 H 0.04 0.20 0.14 -0.55 8.25 8.09 1i1yE1 ILE 7 HA 0.06 0.30 0.81 -0.75 4.18 4.60 1i1yE1 ILE 7 HB 0.04 -0.03 0.05 -0.04 1.89 1.91 1i1yE1 ILE 7 HG12 -0.04 0.01 -0.18 -0.04 1.49 1.24 1i1yE1 ILE 7 HG13 -0.01 0.05 -0.59 -0.04 1.21 0.62 1i1yE1 ILE 7 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 1i1yE1 ILE 7 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1i1yE1 GLN 8 H 0.20 0.53 0.16 -0.55 8.47 8.81 1i1yE1 GLN 8 HA 0.17 0.16 0.77 -0.75 4.36 4.70 1i1yE1 GLN 8 HB2 0.32 -0.03 0.07 -0.04 2.15 2.47 1i1yE1 GLN 8 HB3 0.14 0.03 -0.08 -0.04 2.02 2.06 1i1yE1 GLN 8 HG2 0.09 0.10 0.01 -0.04 2.40 2.55 1i1yE1 GLN 8 HG3 0.14 -0.03 -0.25 -0.04 2.39 2.20 1i1yE1 GLN 8 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.83 1i1yE1 GLN 8 HE22 0.12 -0.01 -0.11 -0.04 7.69 7.65 1i1yE1 VAL 9 H 0.25 0.23 0.08 -0.55 8.24 8.25 1i1yE1 VAL 9 HA 0.17 0.31 1.03 -0.75 4.13 4.88 1i1yE1 VAL 9 HB 0.29 -0.02 -0.05 -0.04 2.12 2.30 1i1yE1 VAL 9 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 1i1yE1 VAL 9 HG23 0.13 0.04 -0.17 -0.04 0.95 0.91 1i1yE1 TYR 10 H -0.13 0.66 0.32 -0.55 8.29 8.59 1i1yE1 TYR 10 HA 0.49 0.13 0.47 -0.75 4.56 4.88 1i1yE1 TYR 10 HB2 0.17 0.08 0.09 -0.04 3.06 3.36 1i1yE1 TYR 10 HB3 0.18 0.09 -0.06 -0.04 2.98 3.14 1i1yE1 TYR 10 HD2 0.08 0.05 -0.57 -0.04 7.15 6.68 1i1yE1 TYR 10 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.70 1i1yE1 SER 11 H 0.45 0.24 0.15 -0.55 8.46 8.76 1i1yE1 SER 11 HA -0.09 0.22 1.14 -0.75 4.49 5.01 1i1yE1 SER 11 HB2 0.26 -0.05 0.15 -0.04 3.95 4.27 1i1yE1 SER 11 HB3 0.11 -0.09 0.04 -0.04 3.93 3.95 1i1yE1 ARG 12 H 0.10 0.45 0.32 -0.55 8.46 8.78 1i1yE1 ARG 12 HA -0.00 0.05 0.39 -0.75 4.34 4.03 1i1yE1 ARG 12 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.86 1i1yE1 ARG 12 HB3 0.12 -0.11 0.17 -0.04 1.80 1.93 1i1yE1 ARG 12 HG2 -0.77 0.04 -0.32 -0.04 1.67 0.58 1i1yE1 ARG 12 HG3 -0.25 0.00 0.00 -0.04 1.67 1.39 1i1yE1 ARG 12 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.09 1i1yE1 ARG 12 HD3 -0.23 0.00 -0.06 -0.04 3.22 2.89 1i1yE1 HIS 13 H 0.22 0.02 -0.00 -0.55 8.41 8.11 1i1yE1 HIS 13 HA 0.08 0.24 0.93 -0.75 4.63 5.13 1i1yE1 HIS 13 HB2 0.08 0.00 -0.01 -0.04 3.26 3.29 1i1yE1 HIS 13 HB3 0.06 0.08 0.06 -0.04 3.20 3.36 1i1yE1 HIS 13 HD2 0.12 -0.13 -0.00 -0.04 6.97 6.91 1i1yE1 HIS 13 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1i1yE1 PRO 14 HA 0.16 0.04 0.37 -0.51 4.44 4.50 1i1yE1 PRO 14 HB2 0.09 0.01 0.04 -0.04 2.28 2.38 1i1yE1 PRO 14 HB3 0.09 0.04 0.08 -0.04 2.02 2.18 1i1yE1 PRO 14 HG2 0.09 0.02 0.07 -0.04 2.03 2.17 1i1yE1 PRO 14 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 1i1yE1 PRO 14 HD2 0.19 0.08 0.16 -0.04 3.68 4.07 1i1yE1 PRO 14 HD3 0.14 0.17 0.21 -0.04 3.65 4.13 1i1yE1 ALA 15 H 0.23 0.10 0.20 -0.55 8.40 8.38 1i1yE1 ALA 15 HA 0.19 0.10 0.48 -0.75 4.34 4.37 1i1yE1 ALA 15 HB3 0.42 -0.02 0.06 -0.04 1.41 1.83 1i1yE1 GLU 16 H 0.04 0.29 0.12 -0.55 8.60 8.51 1i1yE1 GLU 16 HA 0.04 0.10 0.71 -0.75 4.29 4.39 1i1yE1 GLU 16 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 1i1yE1 GLU 16 HB3 0.01 0.02 -0.01 -0.04 1.99 1.96 1i1yE1 GLU 16 HG2 0.03 -0.00 -0.04 -0.04 2.34 2.29 1i1yE1 GLU 16 HG3 0.05 0.12 -0.49 -0.04 2.34 1.97 1i1yE1 ASN 17 H 0.03 0.11 0.00 -0.55 8.53 8.12 1i1yE1 ASN 17 HA 0.01 0.21 0.17 -0.75 4.76 4.40 1i1yE1 ASN 17 HB2 0.02 0.01 0.09 -0.04 2.88 2.96 1i1yE1 ASN 17 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 1i1yE1 ASN 17 HD21 0.04 0.06 -0.08 -0.04 7.03 7.00 1i1yE1 ASN 17 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1i1yE1 GLY 18 H -0.03 0.63 0.27 -0.55 8.43 8.75 1i1yE1 GLY 18 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 1i1yE1 GLY 18 HA3 -0.02 0.05 0.51 -0.51 4.01 4.04 1i1yE1 LYS 19 H -0.06 0.54 -0.16 -0.55 8.42 8.18 1i1yE1 LYS 19 HA -0.06 0.05 0.87 -0.75 4.32 4.43 1i1yE1 LYS 19 HB2 -0.05 0.09 0.11 -0.04 1.87 1.97 1i1yE1 LYS 19 HB3 -0.06 0.00 0.01 -0.04 1.79 1.71 1i1yE1 LYS 19 HG2 -0.03 -0.00 -0.21 -0.04 1.46 1.18 1i1yE1 LYS 19 HG3 -0.03 0.11 -0.25 -0.04 1.46 1.25 1i1yE1 LYS 19 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.59 1i1yE1 LYS 19 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 1i1yE1 LYS 19 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1i1yE1 LYS 19 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.90 1i1yE1 SER 20 H -0.08 0.06 0.18 -0.55 8.46 8.08 1i1yE1 SER 20 HA -0.15 0.05 0.31 -0.75 4.49 3.95 1i1yE1 SER 20 HB2 -0.09 -0.01 0.12 -0.04 3.95 3.93 1i1yE1 SER 20 HB3 -0.07 -0.01 0.13 -0.04 3.93 3.94 1i1yE1 ASN 21 H -0.14 0.30 0.38 -0.55 8.53 8.53 1i1yE1 ASN 21 HA 0.17 0.05 0.54 -0.75 4.76 4.77 1i1yE1 ASN 21 HB2 -0.13 0.22 -0.34 -0.04 2.88 2.60 1i1yE1 ASN 21 HB3 -0.13 -0.02 -0.03 -0.04 2.79 2.57 1i1yE1 ASN 21 HD21 0.22 0.43 -0.19 -0.04 7.03 7.45 1i1yE1 ASN 21 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.68 1i1yE1 PHE 22 H 0.35 0.17 0.27 -0.55 8.34 8.57 1i1yE1 PHE 22 HA 0.11 0.28 1.08 -0.75 4.62 5.34 1i1yE1 PHE 22 HB2 0.01 -0.10 0.04 -0.04 3.15 3.07 1i1yE1 PHE 22 HB3 -0.02 0.04 -0.08 -0.04 3.06 2.96 1i1yE1 PHE 22 HD2 0.11 -0.05 -0.28 -0.04 7.28 7.02 1i1yE1 PHE 22 HE2 0.10 -0.00 -0.10 -0.04 7.38 7.34 1i1yE1 PHE 22 HZ 0.04 0.00 -0.04 -0.04 7.32 7.27 1i1yE1 LEU 23 H -0.20 0.68 0.29 -0.55 8.37 8.60 1i1yE1 LEU 23 HA -0.64 0.15 0.88 -0.75 4.35 3.99 1i1yE1 LEU 23 HB2 -2.53 -0.04 -0.05 -0.04 1.64 -1.01 1i1yE1 LEU 23 HB3 -0.83 0.01 0.09 -0.04 1.64 0.87 1i1yE1 LEU 23 HG -0.52 0.09 -0.29 -0.04 1.64 0.88 1i1yE1 LEU 23 HD13 -1.23 0.01 -0.13 -0.04 0.93 -0.46 1i1yE1 LEU 23 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.15 1i1yE1 ASN 24 H -0.42 0.86 0.41 -0.55 8.53 8.83 1i1yE1 ASN 24 HA -0.08 0.28 1.11 -0.75 4.76 5.31 1i1yE1 ASN 24 HB2 -1.15 0.05 -0.01 -0.04 2.88 1.73 1i1yE1 ASN 24 HB3 -0.48 -0.01 -0.11 -0.04 2.79 2.16 1i1yE1 ASN 24 HD21 -0.14 -0.04 -0.17 -0.04 7.03 6.64 1i1yE1 ASN 24 HD22 -0.41 0.05 -0.29 -0.04 7.74 7.04 1i1yE1 CYS 25 H 0.06 0.78 0.27 -0.55 8.50 9.05 1i1yE1 CYS 25 HA 0.07 0.27 0.96 -0.75 4.58 5.12 1i1yE1 CYS 25 HB2 0.01 -0.03 -0.06 -0.04 2.97 2.84 1i1yE1 CYS 25 HB3 0.08 -0.07 0.11 -0.04 2.97 3.06 1i1yE1 TYR 26 H 0.41 0.58 0.19 -0.55 8.29 8.93 1i1yE1 TYR 26 HA 0.23 0.21 0.99 -0.75 4.56 5.23 1i1yE1 TYR 26 HB2 0.40 -0.03 -0.01 -0.04 3.06 3.39 1i1yE1 TYR 26 HB3 0.29 -0.04 0.11 -0.04 2.98 3.30 1i1yE1 TYR 26 HD2 0.15 -0.02 -0.17 -0.04 7.15 7.07 1i1yE1 TYR 26 HE2 0.06 -0.03 -0.17 -0.04 6.85 6.66 1i1yE1 VAL 27 H 0.04 0.58 0.33 -0.55 8.24 8.64 1i1yE1 VAL 27 HA -0.03 0.43 1.08 -0.75 4.13 4.86 1i1yE1 VAL 27 HB -0.16 0.03 0.04 -0.04 2.12 1.98 1i1yE1 VAL 27 HG13 -0.08 -0.00 -0.15 -0.04 0.97 0.69 1i1yE1 VAL 27 HG23 0.09 -0.02 0.02 -0.04 0.95 1.00 1i1yE1 SER 28 H 0.04 0.48 0.30 -0.55 8.46 8.74 1i1yE1 SER 28 HA 0.19 0.26 0.83 -0.75 4.49 5.01 1i1yE1 SER 28 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 1i1yE1 SER 28 HB3 -0.47 0.02 -0.18 -0.04 3.93 3.26 1i1yE1 GLY 29 H 0.10 0.27 0.09 -0.55 8.43 8.34 1i1yE1 GLY 29 HA2 0.07 -0.08 0.25 -0.51 4.01 3.74 1i1yE1 GLY 29 HA3 0.09 0.06 0.33 -0.51 4.01 3.98 1i1yE1 PHE 30 H 0.01 0.22 -0.22 -0.55 8.34 7.80 1i1yE1 PHE 30 HA 0.04 0.36 0.68 -0.75 4.62 4.94 1i1yE1 PHE 30 HB2 -0.37 0.09 -0.01 -0.04 3.15 2.82 1i1yE1 PHE 30 HB3 -0.18 -0.05 -0.23 -0.04 3.06 2.56 1i1yE1 PHE 30 HD2 0.07 0.12 -0.32 -0.04 7.28 7.10 1i1yE1 PHE 30 HE2 -0.00 0.09 -0.28 -0.04 7.38 7.15 1i1yE1 PHE 30 HZ 0.03 -0.01 -0.22 -0.04 7.32 7.08 1i1yE1 HIS 31 H 0.40 0.59 0.29 -0.55 8.41 9.13 1i1yE1 HIS 31 HA 0.43 -0.02 0.39 -0.75 4.63 4.67 1i1yE1 HIS 31 HB2 0.11 -0.01 -0.46 -0.04 3.26 2.86 1i1yE1 HIS 31 HB3 0.14 -0.05 -0.23 -0.04 3.20 3.02 1i1yE1 HIS 31 HD2 -0.21 0.07 -0.24 -0.04 6.97 6.53 1i1yE1 HIS 31 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 1i1yE1 PRO 32 HA -0.16 0.11 0.33 -0.51 4.44 4.21 1i1yE1 PRO 32 HB2 -0.01 -0.16 0.14 -0.04 2.28 2.21 1i1yE1 PRO 32 HB3 0.12 0.10 0.13 -0.04 2.02 2.34 1i1yE1 PRO 32 HG2 -0.01 0.00 -0.05 -0.04 2.03 1.93 1i1yE1 PRO 32 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1i1yE1 PRO 32 HD2 0.08 0.05 0.31 -0.04 3.68 4.08 1i1yE1 PRO 32 HD3 0.16 0.28 0.29 -0.04 3.65 4.34 1i1yE1 SER 33 H -0.21 0.11 0.12 -0.55 8.46 7.93 1i1yE1 SER 33 HA -0.15 0.17 0.10 -0.75 4.49 3.86 1i1yE1 SER 33 HB2 -0.82 0.02 0.05 -0.04 3.95 3.16 1i1yE1 SER 33 HB3 -2.01 0.01 0.04 -0.04 3.93 1.93 1i1yE1 ASP 34 H -0.05 -0.01 -0.09 -0.55 8.40 7.70 1i1yE1 ASP 34 HA -0.04 0.04 0.44 -0.75 4.63 4.32 1i1yE1 ASP 34 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.66 1i1yE1 ASP 34 HB3 -0.06 0.04 -0.06 -0.04 2.70 2.58 1i1yE1 ILE 35 H -0.02 0.25 0.28 -0.55 8.25 8.21 1i1yE1 ILE 35 HA -0.00 0.14 0.70 -0.75 4.18 4.26 1i1yE1 ILE 35 HB -0.10 0.10 -0.31 -0.04 1.89 1.54 1i1yE1 ILE 35 HG12 -0.29 -0.04 -0.23 -0.04 1.49 0.90 1i1yE1 ILE 35 HG13 -0.16 0.19 0.10 -0.04 1.21 1.30 1i1yE1 ILE 35 HG23 -0.12 0.01 -0.11 -0.04 0.93 0.66 1i1yE1 ILE 35 HD13 -1.01 -0.02 -0.13 -0.04 0.88 -0.33 1i1yE1 GLU 36 H -0.09 0.74 0.31 -0.55 8.60 9.01 1i1yE1 GLU 36 HA -0.11 0.12 0.87 -0.75 4.29 4.41 1i1yE1 GLU 36 HB2 -0.06 0.04 0.03 -0.04 2.09 2.06 1i1yE1 GLU 36 HB3 -0.07 -0.00 0.07 -0.04 1.99 1.95 1i1yE1 GLU 36 HG2 -0.07 -0.07 -0.07 -0.04 2.34 2.09 1i1yE1 GLU 36 HG3 -0.08 0.03 -0.09 -0.04 2.34 2.16 1i1yE1 VAL 37 H -0.29 0.25 0.13 -0.55 8.24 7.78 1i1yE1 VAL 37 HA -0.28 0.29 0.95 -0.75 4.13 4.33 1i1yE1 VAL 37 HB -1.71 -0.01 0.05 -0.04 2.12 0.40 1i1yE1 VAL 37 HG13 -0.42 -0.01 -0.22 -0.04 0.97 0.28 1i1yE1 VAL 37 HG23 -0.37 -0.00 -0.23 -0.04 0.95 0.30 1i1yE1 ASP 38 H -0.16 0.58 0.27 -0.55 8.40 8.55 1i1yE1 ASP 38 HA -0.11 0.23 1.04 -0.75 4.63 5.04 1i1yE1 ASP 38 HB2 -0.07 -0.01 0.02 -0.04 2.71 2.62 1i1yE1 ASP 38 HB3 -0.04 0.03 -0.06 -0.04 2.70 2.58 1i1yE1 LEU 39 H -0.03 0.23 0.18 -0.55 8.37 8.21 1i1yE1 LEU 39 HA -0.03 0.28 1.02 -0.75 4.35 4.87 1i1yE1 LEU 39 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.63 1i1yE1 LEU 39 HB3 -0.04 0.02 0.00 -0.04 1.64 1.58 1i1yE1 LEU 39 HG -0.02 -0.03 -0.20 -0.04 1.64 1.35 1i1yE1 LEU 39 HD13 -0.07 0.00 -0.22 -0.04 0.93 0.60 1i1yE1 LEU 39 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 1i1yE1 LEU 40 H 0.03 0.76 0.31 -0.55 8.37 8.93 1i1yE1 LEU 40 HA 0.00 0.31 0.90 -0.75 4.35 4.81 1i1yE1 LEU 40 HB2 0.01 -0.10 -0.16 -0.04 1.64 1.34 1i1yE1 LEU 40 HB3 -0.01 -0.07 -0.43 -0.04 1.64 1.08 1i1yE1 LEU 40 HG -0.01 0.01 -0.48 -0.04 1.64 1.13 1i1yE1 LEU 40 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.60 1i1yE1 LEU 40 HD23 -0.01 0.05 -0.42 -0.04 0.89 0.46 1i1yE1 LYS 41 H -0.02 0.85 0.16 -0.55 8.42 8.85 1i1yE1 LYS 41 HA -0.45 0.23 1.06 -0.75 4.32 4.41 1i1yE1 LYS 41 HB2 0.08 -0.01 -0.01 -0.04 1.87 1.89 1i1yE1 LYS 41 HB3 -0.02 0.04 0.13 -0.04 1.79 1.90 1i1yE1 LYS 41 HG2 -0.16 0.01 -0.21 -0.04 1.46 1.06 1i1yE1 LYS 41 HG3 -0.53 0.01 0.02 -0.04 1.46 0.91 1i1yE1 LYS 41 HD2 0.15 -0.00 -0.02 -0.04 1.69 1.77 1i1yE1 LYS 41 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1i1yE1 LYS 41 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.90 1i1yE1 LYS 41 HE3 0.15 -0.01 -0.03 -0.04 2.99 3.06 1i1yE1 ASN 42 H -0.27 0.85 0.23 -0.55 8.53 8.80 1i1yE1 ASN 42 HA -0.08 0.01 0.33 -0.75 4.76 4.27 1i1yE1 ASN 42 HB2 -0.07 0.12 -0.13 -0.04 2.88 2.76 1i1yE1 ASN 42 HB3 -0.05 0.02 0.21 -0.04 2.79 2.94 1i1yE1 ASN 42 HD21 -0.06 -0.06 -0.01 -0.04 7.03 6.86 1i1yE1 ASN 42 HD22 -0.06 0.06 -0.10 -0.04 7.74 7.59 1i1yE1 GLY 43 H -0.04 0.04 -0.51 -0.55 8.43 7.37 1i1yE1 GLY 43 HA2 -0.02 -0.02 0.14 -0.51 4.01 3.61 1i1yE1 GLY 43 HA3 -0.02 0.15 0.44 -0.51 4.01 4.06 1i1yE1 GLU 44 H -0.03 0.65 -0.36 -0.55 8.60 8.30 1i1yE1 GLU 44 HA -0.01 0.13 0.84 -0.75 4.29 4.50 1i1yE1 GLU 44 HB2 -0.01 0.00 -0.00 -0.04 2.09 2.04 1i1yE1 GLU 44 HB3 -0.02 0.13 0.09 -0.04 1.99 2.15 1i1yE1 GLU 44 HG2 -0.00 -0.06 -0.22 -0.04 2.34 2.02 1i1yE1 GLU 44 HG3 -0.01 0.08 -0.15 -0.04 2.34 2.22 1i1yE1 ARG 45 H -0.01 0.14 0.11 -0.55 8.46 8.15 1i1yE1 ARG 45 HA -0.01 0.12 0.42 -0.75 4.34 4.12 1i1yE1 ARG 45 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 1i1yE1 ARG 45 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 1i1yE1 ARG 45 HG2 -0.01 0.21 -0.13 -0.04 1.67 1.70 1i1yE1 ARG 45 HG3 -0.02 -0.06 -0.00 -0.04 1.67 1.55 1i1yE1 ARG 45 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.14 1i1yE1 ARG 45 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1i1yE1 ILE 46 H 0.00 0.73 0.39 -0.55 8.25 8.82 1i1yE1 ILE 46 HA 0.01 0.04 0.57 -0.75 4.18 4.05 1i1yE1 ILE 46 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1i1yE1 ILE 46 HG12 0.07 -0.01 -0.06 -0.04 1.49 1.45 1i1yE1 ILE 46 HG13 0.04 0.04 -0.08 -0.04 1.21 1.17 1i1yE1 ILE 46 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1i1yE1 ILE 46 HD13 0.11 -0.02 -0.29 -0.04 0.88 0.64 1i1yE1 GLU 47 H 0.01 0.07 0.15 -0.55 8.60 8.29 1i1yE1 GLU 47 HA 0.00 0.16 0.52 -0.75 4.29 4.23 1i1yE1 GLU 47 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 1i1yE1 GLU 47 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 1i1yE1 GLU 47 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 1i1yE1 GLU 47 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1i1yE1 LYS 48 H 0.00 0.05 0.02 -0.55 8.42 7.94 1i1yE1 LYS 48 HA -0.01 0.17 0.66 -0.75 4.32 4.39 1i1yE1 LYS 48 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1i1yE1 LYS 48 HB3 -0.00 -0.04 0.24 -0.04 1.79 1.95 1i1yE1 LYS 48 HG2 -0.01 0.08 -0.04 -0.04 1.46 1.45 1i1yE1 LYS 48 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1i1yE1 LYS 48 HD2 0.01 -0.02 0.07 -0.04 1.69 1.72 1i1yE1 LYS 48 HD3 -0.00 -0.04 0.19 -0.04 1.68 1.79 1i1yE1 LYS 48 HE2 0.00 0.06 -0.11 -0.04 2.99 2.90 1i1yE1 LYS 48 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 1i1yE1 VAL 49 H -0.00 0.43 0.15 -0.55 8.24 8.27 1i1yE1 VAL 49 HA -0.06 0.22 1.00 -0.75 4.13 4.54 1i1yE1 VAL 49 HB 0.05 0.05 0.11 -0.04 2.12 2.28 1i1yE1 VAL 49 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.95 1i1yE1 VAL 49 HG23 -0.00 -0.05 -0.28 -0.04 0.95 0.58 1i1yE1 GLU 50 H -0.36 0.52 0.35 -0.55 8.60 8.56 1i1yE1 GLU 50 HA -0.25 0.20 1.00 -0.75 4.29 4.48 1i1yE1 GLU 50 HB2 -0.93 -0.01 0.04 -0.04 2.09 1.14 1i1yE1 GLU 50 HB3 -0.32 0.00 0.13 -0.04 1.99 1.76 1i1yE1 GLU 50 HG2 -0.13 0.06 -0.20 -0.04 2.34 2.03 1i1yE1 GLU 50 HG3 -0.13 0.01 -0.10 -0.04 2.34 2.08 1i1yE1 HIS 51 H -0.59 0.25 0.25 -0.55 8.41 7.77 1i1yE1 HIS 51 HA -0.35 0.38 0.96 -0.75 4.63 4.87 1i1yE1 HIS 51 HB2 -0.87 -0.03 -0.01 -0.04 3.26 2.32 1i1yE1 HIS 51 HB3 -1.41 -0.01 -0.16 -0.04 3.20 1.57 1i1yE1 HIS 51 HD2 -0.13 0.03 -0.05 -0.04 6.97 6.78 1i1yE1 HIS 51 HE1 -0.05 -0.07 0.00 -0.04 7.75 7.58 1i1yE1 SER 52 H 0.11 0.39 0.30 -0.55 8.46 8.71 1i1yE1 SER 52 HA 0.08 0.05 0.58 -0.75 4.49 4.45 1i1yE1 SER 52 HB2 0.12 0.02 0.17 -0.04 3.95 4.22 1i1yE1 SER 52 HB3 0.16 0.01 0.17 -0.04 3.93 4.23 1i1yE1 ASP 53 H 0.06 0.07 0.18 -0.55 8.40 8.16 1i1yE1 ASP 53 HA 0.08 0.09 0.52 -0.75 4.63 4.56 1i1yE1 ASP 53 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 1i1yE1 ASP 53 HB3 0.03 0.05 0.07 -0.04 2.70 2.81 1i1yE1 LEU 54 H 0.05 0.07 0.18 -0.55 8.37 8.13 1i1yE1 LEU 54 HA 0.01 0.09 0.41 -0.75 4.35 4.11 1i1yE1 LEU 54 HB2 -0.00 0.00 0.16 -0.04 1.64 1.76 1i1yE1 LEU 54 HB3 0.04 -0.04 0.16 -0.04 1.64 1.75 1i1yE1 LEU 54 HG 0.17 0.07 -0.15 -0.04 1.64 1.69 1i1yE1 LEU 54 HD13 -0.16 0.01 0.03 -0.04 0.93 0.77 1i1yE1 LEU 54 HD23 -0.24 -0.02 -0.01 -0.04 0.89 0.58 1i1yE1 SER 55 H -0.16 0.34 0.38 -0.55 8.46 8.47 1i1yE1 SER 55 HA -0.13 0.10 0.64 -0.75 4.49 4.35 1i1yE1 SER 55 HB2 -0.16 0.08 -0.11 -0.04 3.95 3.72 1i1yE1 SER 55 HB3 -0.69 -0.00 0.04 -0.04 3.93 3.25 1i1yE1 PHE 56 H -0.51 0.30 0.22 -0.55 8.34 7.79 1i1yE1 PHE 56 HA -0.21 0.11 0.83 -0.75 4.62 4.59 1i1yE1 PHE 56 HB2 -0.25 0.07 -0.32 -0.04 3.15 2.61 1i1yE1 PHE 56 HB3 -0.46 0.02 -0.31 -0.04 3.06 2.27 1i1yE1 PHE 56 HD2 -0.03 0.09 -0.28 -0.04 7.28 7.02 1i1yE1 PHE 56 HE2 0.12 -0.00 -0.06 -0.04 7.38 7.39 1i1yE1 PHE 56 HZ 0.22 -0.02 -0.03 -0.04 7.32 7.44 1i1yE1 SER 57 H 0.16 0.58 0.09 -0.55 8.46 8.76 1i1yE1 SER 57 HA 0.09 0.18 0.66 -0.75 4.49 4.66 1i1yE1 SER 57 HB2 0.04 -0.08 0.01 -0.04 3.95 3.88 1i1yE1 SER 57 HB3 0.01 -0.12 0.15 -0.04 3.93 3.93 1i1yE1 LYS 58 H -0.07 0.14 0.14 -0.55 8.42 8.08 1i1yE1 LYS 58 HA -0.30 0.13 0.32 -0.75 4.32 3.72 1i1yE1 LYS 58 HB2 -0.12 -0.02 0.10 -0.04 1.87 1.79 1i1yE1 LYS 58 HB3 -0.17 0.05 0.07 -0.04 1.79 1.70 1i1yE1 LYS 58 HG2 -0.09 0.04 0.05 -0.04 1.46 1.42 1i1yE1 LYS 58 HG3 -0.11 0.04 0.07 -0.04 1.46 1.41 1i1yE1 LYS 58 HD2 -0.06 -0.14 0.18 -0.04 1.69 1.63 1i1yE1 LYS 58 HD3 -0.05 0.04 0.06 -0.04 1.68 1.69 1i1yE1 LYS 58 HE2 -0.05 0.04 0.03 -0.04 2.99 2.97 1i1yE1 LYS 58 HE3 -0.06 0.04 0.04 -0.04 2.99 2.97 1i1yE1 ASP 59 H -0.12 0.03 -0.16 -0.55 8.40 7.61 1i1yE1 ASP 59 HA -0.21 0.21 0.56 -0.75 4.63 4.44 1i1yE1 ASP 59 HB2 -0.00 0.07 0.15 -0.04 2.71 2.89 1i1yE1 ASP 59 HB3 -0.05 0.00 0.06 -0.04 2.70 2.68 1i1yE1 TRP 60 H -0.31 0.48 -0.63 -0.55 7.97 6.96 1i1yE1 TRP 60 HA -0.18 0.10 0.17 -0.75 4.62 3.95 1i1yE1 TRP 60 HB2 -0.20 0.14 0.22 -0.04 3.23 3.36 1i1yE1 TRP 60 HB3 -0.30 -0.06 0.11 -0.04 3.23 2.93 1i1yE1 TRP 60 HD1 -0.09 0.06 -0.17 -0.04 7.22 6.98 1i1yE1 TRP 60 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.05 1i1yE1 TRP 60 HE3 -0.62 -0.02 -0.02 -0.04 7.59 6.89 1i1yE1 TRP 60 HZ2 -0.00 -0.03 -0.01 -0.04 7.44 7.36 1i1yE1 TRP 60 HZ3 0.10 -0.02 -0.03 -0.04 7.13 7.14 1i1yE1 TRP 60 HH2 0.05 -0.03 -0.01 -0.04 7.19 7.15 1i1yE1 SER 61 H 0.01 -0.06 -0.57 -0.55 8.46 7.29 1i1yE1 SER 61 HA -0.03 0.21 0.22 -0.75 4.49 4.14 1i1yE1 SER 61 HB2 0.05 0.09 -0.39 -0.04 3.95 3.65 1i1yE1 SER 61 HB3 0.05 0.05 -0.15 -0.04 3.93 3.84 1i1yE1 PHE 62 H -0.27 0.67 0.27 -0.55 8.34 8.45 1i1yE1 PHE 62 HA -0.15 0.19 0.82 -0.75 4.62 4.73 1i1yE1 PHE 62 HB2 -1.58 0.02 0.01 -0.04 3.15 1.56 1i1yE1 PHE 62 HB3 -0.61 0.01 0.06 -0.04 3.06 2.48 1i1yE1 PHE 62 HD2 -0.27 0.18 -0.05 -0.04 7.28 7.10 1i1yE1 PHE 62 HE2 -0.51 -0.07 -0.05 -0.04 7.38 6.72 1i1yE1 PHE 62 HZ -0.23 -0.04 -0.01 -0.04 7.32 7.00 1i1yE1 TYR 63 H -0.19 0.56 0.31 -0.55 8.29 8.42 1i1yE1 TYR 63 HA 0.12 0.22 0.72 -0.75 4.56 4.86 1i1yE1 TYR 63 HB2 -0.12 0.07 0.07 -0.04 3.06 3.04 1i1yE1 TYR 63 HB3 -0.01 -0.10 0.03 -0.04 2.98 2.86 1i1yE1 TYR 63 HD2 0.15 -0.02 -0.30 -0.04 7.15 6.94 1i1yE1 TYR 63 HE2 0.05 0.03 -0.26 -0.04 6.85 6.64 1i1yE1 LEU 64 H 0.26 0.68 0.36 -0.55 8.37 9.12 1i1yE1 LEU 64 HA 0.24 0.17 0.82 -0.75 4.35 4.82 1i1yE1 LEU 64 HB2 0.33 -0.03 -0.08 -0.04 1.64 1.82 1i1yE1 LEU 64 HB3 0.06 0.01 -0.15 -0.04 1.64 1.52 1i1yE1 LEU 64 HG 0.23 -0.04 -0.51 -0.04 1.64 1.27 1i1yE1 LEU 64 HD13 0.21 0.00 -0.11 -0.04 0.93 1.00 1i1yE1 LEU 64 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1i1yE1 LEU 65 H 0.23 0.12 0.18 -0.55 8.37 8.36 1i1yE1 LEU 65 HA 0.39 0.26 1.06 -0.75 4.35 5.31 1i1yE1 LEU 65 HB2 0.35 -0.00 -0.07 -0.04 1.64 1.88 1i1yE1 LEU 65 HB3 0.25 -0.09 0.10 -0.04 1.64 1.85 1i1yE1 LEU 65 HG 0.31 0.09 -0.47 -0.04 1.64 1.52 1i1yE1 LEU 65 HD13 0.18 0.02 -0.17 -0.04 0.93 0.92 1i1yE1 LEU 65 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1i1yE1 TYR 66 H 0.37 0.72 0.40 -0.55 8.29 9.23 1i1yE1 TYR 66 HA 0.03 0.33 1.01 -0.75 4.56 5.17 1i1yE1 TYR 66 HB2 0.02 0.00 0.15 -0.04 3.06 3.20 1i1yE1 TYR 66 HB3 -0.02 -0.00 0.03 -0.04 2.98 2.95 1i1yE1 TYR 66 HD2 0.03 0.03 -0.11 -0.04 7.15 7.05 1i1yE1 TYR 66 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.67 1i1yE1 TYR 67 H -0.24 0.60 0.39 -0.55 8.29 8.49 1i1yE1 TYR 67 HA -0.01 0.32 0.79 -0.75 4.56 4.91 1i1yE1 TYR 67 HB2 0.11 -0.04 -0.03 -0.04 3.06 3.06 1i1yE1 TYR 67 HB3 -0.00 0.03 -0.22 -0.04 2.98 2.75 1i1yE1 TYR 67 HD2 0.14 0.01 -0.39 -0.04 7.15 6.86 1i1yE1 TYR 67 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.63 1i1yE1 THR 68 H 0.13 0.51 0.34 -0.55 8.28 8.71 1i1yE1 THR 68 HA 0.11 0.06 0.69 -0.75 4.39 4.50 1i1yE1 THR 68 HB -0.03 0.01 -0.14 -0.04 4.32 4.13 1i1yE1 THR 68 HG23 -0.12 0.01 -0.10 -0.04 1.22 0.97 1i1yE1 GLU 69 H -0.13 0.14 0.23 -0.55 8.60 8.28 1i1yE1 GLU 69 HA -0.81 0.23 0.83 -0.75 4.29 3.79 1i1yE1 GLU 69 HB2 -0.20 -0.03 0.19 -0.04 2.09 2.01 1i1yE1 GLU 69 HB3 -0.30 0.01 0.11 -0.04 1.99 1.76 1i1yE1 GLU 69 HG2 -0.80 0.05 0.09 -0.04 2.34 1.64 1i1yE1 GLU 69 HG3 -1.19 -0.05 0.07 -0.04 2.34 1.13 1i1yE1 PHE 70 H -0.06 0.54 0.28 -0.55 8.34 8.55 1i1yE1 PHE 70 HA -0.15 0.08 0.37 -0.75 4.62 4.17 1i1yE1 PHE 70 HB2 -0.25 -0.03 0.01 -0.04 3.15 2.84 1i1yE1 PHE 70 HB3 -0.30 0.11 -0.29 -0.04 3.06 2.55 1i1yE1 PHE 70 HD2 -0.74 -0.01 -0.32 -0.04 7.28 6.16 1i1yE1 PHE 70 HE2 -0.71 0.00 -0.25 -0.04 7.38 6.38 1i1yE1 PHE 70 HZ -1.14 0.01 -0.13 -0.04 7.32 6.02 1i1yE1 THR 71 H -0.12 0.19 0.00 -0.55 8.28 7.81 1i1yE1 THR 71 HA -0.38 0.36 0.70 -0.75 4.39 4.31 1i1yE1 THR 71 HB -0.08 -0.05 0.07 -0.04 4.32 4.22 1i1yE1 THR 71 HG23 -0.10 0.04 -0.38 -0.04 1.22 0.74 1i1yE1 PRO 72 HA -0.08 0.03 0.35 -0.51 4.44 4.23 1i1yE1 PRO 72 HB2 0.15 0.01 -0.14 -0.04 2.28 2.26 1i1yE1 PRO 72 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1i1yE1 PRO 72 HG2 -0.12 0.06 -0.04 -0.04 2.03 1.89 1i1yE1 PRO 72 HG3 -0.25 0.02 0.00 -0.04 2.03 1.77 1i1yE1 PRO 72 HD2 -0.42 0.63 0.23 -0.04 3.68 4.08 1i1yE1 PRO 72 HD3 -1.44 0.10 -0.13 -0.04 3.65 2.13 1i1yE1 THR 73 H 0.23 0.30 0.21 -0.55 8.28 8.47 1i1yE1 THR 73 HA 0.06 0.06 0.70 -0.75 4.39 4.45 1i1yE1 THR 73 HB 0.12 0.09 0.01 -0.04 4.32 4.50 1i1yE1 THR 73 HG23 0.08 -0.13 0.03 -0.04 1.22 1.16 1i1yE1 GLU 74 H 0.06 0.16 0.16 -0.55 8.60 8.43 1i1yE1 GLU 74 HA 0.06 0.13 0.44 -0.75 4.29 4.17 1i1yE1 GLU 74 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 1i1yE1 GLU 74 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 1i1yE1 GLU 74 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 1i1yE1 GLU 74 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1i1yE1 LYS 75 H 0.07 -0.10 -0.15 -0.55 8.42 7.69 1i1yE1 LYS 75 HA 0.04 0.15 0.40 -0.75 4.32 4.16 1i1yE1 LYS 75 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1i1yE1 LYS 75 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 1i1yE1 LYS 75 HG2 0.02 0.03 -0.12 -0.04 1.46 1.35 1i1yE1 LYS 75 HG3 0.02 0.01 -0.01 -0.04 1.46 1.45 1i1yE1 LYS 75 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1i1yE1 LYS 75 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1i1yE1 LYS 75 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1i1yE1 LYS 75 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.80 1i1yE1 ASP 76 H 0.11 -0.08 -0.08 -0.55 8.40 7.80 1i1yE1 ASP 76 HA -0.00 0.02 0.33 -0.75 4.63 4.22 1i1yE1 ASP 76 HB2 0.28 -0.06 0.06 -0.04 2.71 2.95 1i1yE1 ASP 76 HB3 -0.09 0.07 -0.05 -0.04 2.70 2.59 1i1yE1 GLU 77 H -0.08 0.07 0.25 -0.55 8.60 8.29 1i1yE1 GLU 77 HA 0.18 0.26 0.92 -0.75 4.29 4.90 1i1yE1 GLU 77 HB2 -0.01 -0.13 0.10 -0.04 2.09 2.01 1i1yE1 GLU 77 HB3 0.07 0.06 0.13 -0.04 1.99 2.22 1i1yE1 GLU 77 HG2 0.04 0.09 0.00 -0.04 2.34 2.43 1i1yE1 GLU 77 HG3 0.02 0.04 0.07 -0.04 2.34 2.42 1i1yE1 TYR 78 H 0.40 0.29 0.26 -0.55 8.29 8.69 1i1yE1 TYR 78 HA 0.07 0.34 0.97 -0.75 4.56 5.18 1i1yE1 TYR 78 HB2 0.21 -0.03 0.04 -0.04 3.06 3.24 1i1yE1 TYR 78 HB3 -0.12 0.03 0.07 -0.04 2.98 2.91 1i1yE1 TYR 78 HD2 0.16 0.07 -0.16 -0.04 7.15 7.18 1i1yE1 TYR 78 HE2 0.15 -0.02 -0.13 -0.04 6.85 6.82 1i1yE1 ALA 79 H 0.13 0.47 0.34 -0.55 8.40 8.79 1i1yE1 ALA 79 HA 0.15 0.10 0.65 -0.75 4.34 4.50 1i1yE1 ALA 79 HB3 0.07 0.02 -0.16 -0.04 1.41 1.29 1i1yE1 CYS 80 H 0.06 0.76 0.36 -0.55 8.50 9.14 1i1yE1 CYS 80 HA -0.02 0.29 1.04 -0.75 4.58 5.14 1i1yE1 CYS 80 HB2 0.02 -0.03 -0.01 -0.04 2.97 2.90 1i1yE1 CYS 80 HB3 0.03 -0.03 0.09 -0.04 2.97 3.02 1i1yE1 ARG 81 H -0.05 0.65 0.26 -0.55 8.46 8.76 1i1yE1 ARG 81 HA -0.02 0.33 0.99 -0.75 4.34 4.88 1i1yE1 ARG 81 HB2 -0.02 -0.03 -0.18 -0.04 1.90 1.63 1i1yE1 ARG 81 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.69 1i1yE1 ARG 81 HG2 -0.04 -0.02 -0.41 -0.04 1.67 1.16 1i1yE1 ARG 81 HG3 -0.02 0.02 -0.26 -0.04 1.67 1.37 1i1yE1 ARG 81 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.03 1i1yE1 ARG 81 HD3 -0.02 -0.01 -0.16 -0.04 3.22 2.99 1i1yE1 VAL 82 H -0.05 0.65 0.30 -0.55 8.24 8.59 1i1yE1 VAL 82 HA -0.13 0.35 1.15 -0.75 4.13 4.74 1i1yE1 VAL 82 HB -0.07 -0.01 0.14 -0.04 2.12 2.14 1i1yE1 VAL 82 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.59 1i1yE1 VAL 82 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 1i1yE1 ASN 83 H -0.09 0.72 0.41 -0.55 8.53 9.02 1i1yE1 ASN 83 HA -0.02 0.20 0.99 -0.75 4.76 5.18 1i1yE1 ASN 83 HB2 -0.05 -0.05 0.06 -0.04 2.88 2.79 1i1yE1 ASN 83 HB3 -0.03 0.03 -0.19 -0.04 2.79 2.55 1i1yE1 ASN 83 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.90 1i1yE1 ASN 83 HD22 -0.02 0.08 -0.09 -0.04 7.74 7.68 1i1yE1 HIS 84 H 0.03 0.39 0.16 -0.55 8.41 8.44 1i1yE1 HIS 84 HA -0.06 0.16 0.67 -0.75 4.63 4.65 1i1yE1 HIS 84 HB2 -0.14 0.08 -0.45 -0.04 3.26 2.71 1i1yE1 HIS 84 HB3 -0.05 -0.04 -0.18 -0.04 3.20 2.89 1i1yE1 HIS 84 HD2 -0.12 0.10 0.03 -0.04 6.97 6.94 1i1yE1 HIS 84 HE1 0.16 0.18 -0.12 -0.04 7.75 7.93 1i1yE1 VAL 85 H -0.70 0.24 0.11 -0.55 8.24 7.33 1i1yE1 VAL 85 HA -0.08 0.08 0.12 -0.75 4.13 3.50 1i1yE1 VAL 85 HB -0.07 0.04 0.04 -0.04 2.12 2.10 1i1yE1 VAL 85 HG13 -0.13 0.00 0.04 -0.04 0.97 0.83 1i1yE1 VAL 85 HG23 -0.23 0.02 0.04 -0.04 0.95 0.74 1i1yE1 THR 86 H 0.24 0.05 -0.30 -0.55 8.28 7.73 1i1yE1 THR 86 HA 0.07 0.11 0.47 -0.75 4.39 4.29 1i1yE1 THR 86 HB 0.11 -0.01 0.00 -0.04 4.32 4.39 1i1yE1 THR 86 HG23 0.22 -0.01 -0.24 -0.04 1.22 1.15 1i1yE1 LEU 87 H 0.07 0.56 -0.30 -0.55 8.37 8.15 1i1yE1 LEU 87 HA 0.03 0.14 1.01 -0.75 4.35 4.78 1i1yE1 LEU 87 HB2 0.03 -0.08 0.07 -0.04 1.64 1.62 1i1yE1 LEU 87 HB3 0.02 0.16 -0.01 -0.04 1.64 1.76 1i1yE1 LEU 87 HG 0.06 -0.12 -0.27 -0.04 1.64 1.28 1i1yE1 LEU 87 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 1i1yE1 LEU 87 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1i1yE1 SER 88 H 0.02 0.13 0.10 -0.55 8.46 8.16 1i1yE1 SER 88 HA 0.01 0.07 0.25 -0.75 4.49 4.06 1i1yE1 SER 88 HB2 0.01 0.00 -0.08 -0.04 3.95 3.84 1i1yE1 SER 88 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1i1yE1 GLN 89 H 0.01 0.13 -0.12 -0.55 8.47 7.93 1i1yE1 GLN 89 HA -0.00 0.18 0.50 -0.75 4.36 4.28 1i1yE1 GLN 89 HB2 -0.00 0.04 0.09 -0.04 2.15 2.23 1i1yE1 GLN 89 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1i1yE1 GLN 89 HG2 0.00 -0.14 -0.08 -0.04 2.40 2.14 1i1yE1 GLN 89 HG3 0.00 0.10 -0.14 -0.04 2.39 2.32 1i1yE1 GLN 89 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1i1yE1 GLN 89 HE22 0.00 0.02 -0.03 -0.04 7.69 7.63 1i1yE1 PRO 90 HA -0.02 0.20 0.37 -0.51 4.44 4.48 1i1yE1 PRO 90 HB2 -0.01 -0.02 -0.07 -0.04 2.28 2.13 1i1yE1 PRO 90 HB3 -0.02 0.01 -0.12 -0.04 2.02 1.84 1i1yE1 PRO 90 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 1i1yE1 PRO 90 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.99 1i1yE1 PRO 90 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1i1yE1 PRO 90 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 1i1yE1 LYS 91 H -0.02 0.59 0.38 -0.55 8.42 8.82 1i1yE1 LYS 91 HA -0.00 0.13 0.89 -0.75 4.32 4.58 1i1yE1 LYS 91 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 1i1yE1 LYS 91 HB3 -0.02 -0.02 0.20 -0.04 1.79 1.92 1i1yE1 LYS 91 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1i1yE1 LYS 91 HG3 0.00 -0.05 -0.22 -0.04 1.46 1.16 1i1yE1 LYS 91 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 1i1yE1 LYS 91 HD3 0.01 0.02 0.08 -0.04 1.68 1.74 1i1yE1 LYS 91 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1i1yE1 LYS 91 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1i1yE1 ILE 92 H 0.01 0.21 0.15 -0.55 8.25 8.07 1i1yE1 ILE 92 HA 0.00 0.31 1.14 -0.75 4.18 4.89 1i1yE1 ILE 92 HB 0.01 -0.00 0.08 -0.04 1.89 1.93 1i1yE1 ILE 92 HG12 -0.00 -0.02 -0.18 -0.04 1.49 1.25 1i1yE1 ILE 92 HG13 -0.01 -0.04 -0.43 -0.04 1.21 0.70 1i1yE1 ILE 92 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.59 1i1yE1 ILE 92 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 1i1yE1 VAL 93 H 0.03 0.80 0.35 -0.55 8.24 8.86 1i1yE1 VAL 93 HA 0.05 0.19 1.08 -0.75 4.13 4.69 1i1yE1 VAL 93 HB 0.07 -0.05 0.07 -0.04 2.12 2.16 1i1yE1 VAL 93 HG13 0.09 0.02 -0.10 -0.04 0.97 0.94 1i1yE1 VAL 93 HG23 0.04 0.02 -0.18 -0.04 0.95 0.79 1i1yE1 LYS 94 H 0.07 0.18 0.16 -0.55 8.42 8.27 1i1yE1 LYS 94 HA 0.13 0.08 0.73 -0.75 4.32 4.50 1i1yE1 LYS 94 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 1i1yE1 LYS 94 HB3 0.10 0.11 0.01 -0.04 1.79 1.96 1i1yE1 LYS 94 HG2 0.06 0.00 -0.04 -0.04 1.46 1.44 1i1yE1 LYS 94 HG3 0.05 -0.04 -0.06 -0.04 1.46 1.38 1i1yE1 LYS 94 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 1i1yE1 LYS 94 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 1i1yE1 LYS 94 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1i1yE1 LYS 94 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1i1yE1 TRP 95 H 0.35 0.59 0.29 -0.55 7.97 8.64 1i1yE1 TRP 95 HA 0.08 0.12 0.52 -0.75 4.62 4.58 1i1yE1 TRP 95 HB2 0.08 -0.04 -0.11 -0.04 3.23 3.12 1i1yE1 TRP 95 HB3 0.15 -0.05 0.11 -0.04 3.23 3.41 1i1yE1 TRP 95 HD1 0.10 0.14 -0.32 -0.04 7.22 7.09 1i1yE1 TRP 95 HE1 0.13 -0.01 -0.09 -0.04 10.20 10.19 1i1yE1 TRP 95 HE3 0.32 -0.04 -0.05 -0.04 7.59 7.78 1i1yE1 TRP 95 HZ2 0.19 0.03 -0.01 -0.04 7.44 7.60 1i1yE1 TRP 95 HZ3 0.31 0.05 -0.05 -0.04 7.13 7.40 1i1yE1 TRP 95 HH2 0.16 -0.03 -0.05 -0.04 7.19 7.23 1i1yE1 ASP 96 H -0.08 0.30 0.20 -0.55 8.40 8.28 1i1yE1 ASP 96 HA -0.37 0.13 0.79 -0.75 4.63 4.42 1i1yE1 ASP 96 HB2 -0.08 0.09 -0.02 -0.04 2.71 2.66 1i1yE1 ASP 96 HB3 -0.09 0.01 0.14 -0.04 2.70 2.72 1i1yE1 ARG 97 H -0.68 0.20 0.09 -0.55 8.46 7.52 1i1yE1 ARG 97 HA -0.59 0.09 0.38 -0.75 4.34 3.46 1i1yE1 ARG 97 HB2 -0.12 -0.02 0.17 -0.04 1.90 1.88 1i1yE1 ARG 97 HB3 -0.81 0.01 0.10 -0.04 1.80 1.06 1i1yE1 ARG 97 HG2 -0.25 -0.04 0.07 -0.04 1.67 1.41 1i1yE1 ARG 97 HG3 -0.12 0.03 -0.10 -0.04 1.67 1.43 1i1yE1 ARG 97 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.11 1i1yE1 ARG 97 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 1i1yE1 ASP 98 H -0.18 -0.00 -0.42 -0.55 8.40 7.25 1i1yE1 ASP 98 HA -0.02 0.18 0.66 -0.75 4.63 4.69 1i1yE1 ASP 98 HB2 -0.05 0.00 0.01 -0.04 2.71 2.63 1i1yE1 ASP 98 HB3 -0.03 0.02 0.15 -0.04 2.70 2.80 1i1yE1 MET 99 H -0.02 0.53 -0.40 -0.55 8.47 8.03 1i1yE1 MET 99 HA 0.02 0.21 0.64 -0.75 4.52 4.62 1i1yE1 MET 99 HB2 0.03 0.01 0.10 -0.04 2.15 2.25 1i1yE1 MET 99 HB3 0.03 0.01 0.10 -0.04 2.03 2.13 1i1yE1 MET 99 HG2 -0.01 0.19 -0.16 -0.04 2.63 2.61 1i1yE1 MET 99 HG3 -0.03 -0.16 -0.35 -0.04 2.56 1.98 1i1yE1 MET 99 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09