============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 18 0.840 -19.484 52.492 30.102 -99.200 -91.000 PHE 29 1.000 -27.200 51.661 22.477 -99.200 -91.000 TYR 41 0.840 -13.426 49.176 12.459 -99.200 -91.000 TYR 42 0.840 -10.400 45.136 18.645 -99.200 -91.000 TYR 45 0.840 -22.992 42.978 13.959 -99.200 -91.000 TYR 64 0.840 -9.009 58.204 22.028 -99.200 -91.000 TYR 67 0.840 -17.120 56.746 18.292 -99.200 -91.000 PHE 68 1.000 -21.517 50.902 23.463 -99.200 -91.000 PHE 69 1.000 -21.982 52.933 15.230 -99.200 -91.000 TYR 78 0.840 -23.813 55.255 26.487 -99.200 -91.000 TYR 89 0.840 0.334 51.886 13.013 -99.200 -91.000 TYR 91 0.840 7.393 55.270 16.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xeeA14 ASN 31 HA 0.00 -0.01 0.15 -0.75 4.76 4.15 1xeeA14 ASN 31 HB2 0.00 0.01 0.01 -0.04 2.88 2.87 1xeeA14 ASN 31 HB3 0.00 -0.13 0.04 -0.04 2.79 2.66 1xeeA14 ASN 31 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 1xeeA14 ASN 31 HD22 0.00 -0.00 -0.13 -0.04 7.74 7.56 1xeeA14 SER 32 H 0.00 0.07 0.01 -0.55 8.46 8.00 1xeeA14 SER 32 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 1xeeA14 SER 32 HB2 0.00 0.23 0.07 -0.04 3.95 4.21 1xeeA14 SER 32 HB3 0.00 -0.05 0.15 -0.04 3.93 3.99 1xeeA14 GLY 33 H 0.00 0.15 0.08 -0.55 8.43 8.12 1xeeA14 GLY 33 HA2 0.00 0.02 -0.35 -0.51 4.01 3.16 1xeeA14 GLY 33 HA3 0.00 0.14 0.40 -0.51 4.01 4.04 1xeeA14 LEU 34 H -0.00 0.19 0.02 -0.55 8.37 8.03 1xeeA14 LEU 34 HA -0.00 0.25 0.83 -0.75 4.35 4.68 1xeeA14 LEU 34 HB2 -0.00 0.00 0.10 -0.04 1.64 1.70 1xeeA14 LEU 34 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.50 1xeeA14 LEU 34 HG 0.00 -0.07 -0.30 -0.04 1.64 1.23 1xeeA14 LEU 34 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 1xeeA14 LEU 34 HD23 0.00 0.06 -0.01 -0.04 0.89 0.90 1xeeA14 PRO 35 HA -0.01 0.10 0.43 -0.51 4.44 4.46 1xeeA14 PRO 35 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 1xeeA14 PRO 35 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 1xeeA14 PRO 35 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 1xeeA14 PRO 35 HG3 -0.00 0.08 0.02 -0.04 2.03 2.09 1xeeA14 PRO 35 HD2 -0.00 0.11 0.17 -0.04 3.68 3.91 1xeeA14 PRO 35 HD3 -0.00 0.20 -0.07 -0.04 3.65 3.74 1xeeA14 THR 36 H -0.01 0.09 -0.41 -0.55 8.28 7.40 1xeeA14 THR 36 HA -0.02 0.20 0.69 -0.75 4.39 4.51 1xeeA14 THR 36 HB -0.00 -0.02 0.22 -0.04 4.32 4.47 1xeeA14 THR 36 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 1xeeA14 THR 37 H -0.03 0.29 -0.22 -0.55 8.28 7.77 1xeeA14 THR 37 HA -0.03 0.29 0.67 -0.75 4.39 4.57 1xeeA14 THR 37 HB -0.02 0.21 0.20 -0.04 4.32 4.66 1xeeA14 THR 37 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1xeeA14 LEU 38 H -0.07 0.91 0.35 -0.55 8.37 9.01 1xeeA14 LEU 38 HA -0.18 -0.02 0.40 -0.75 4.35 3.79 1xeeA14 LEU 38 HB2 -0.17 0.06 0.07 -0.04 1.64 1.55 1xeeA14 LEU 38 HB3 -0.07 0.32 0.15 -0.04 1.64 1.99 1xeeA14 LEU 38 HG -0.11 -0.09 -0.23 -0.04 1.64 1.18 1xeeA14 LEU 38 HD13 -0.43 -0.03 -0.03 -0.04 0.93 0.41 1xeeA14 LEU 38 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 1xeeA14 GLY 39 H -0.04 0.51 0.12 -0.55 8.43 8.47 1xeeA14 GLY 39 HA2 -0.02 0.04 0.59 -0.51 4.01 4.10 1xeeA14 GLY 39 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 1xeeA14 LYS 40 H -0.03 0.19 -0.27 -0.55 8.42 7.76 1xeeA14 LYS 40 HA -0.01 0.04 0.26 -0.75 4.32 3.85 1xeeA14 LYS 40 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1xeeA14 LYS 40 HB3 -0.03 0.11 0.13 -0.04 1.79 1.97 1xeeA14 LYS 40 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1xeeA14 LYS 40 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1xeeA14 LYS 40 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1xeeA14 LYS 40 HD3 -0.01 0.18 0.10 -0.04 1.68 1.90 1xeeA14 LYS 40 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1xeeA14 LYS 40 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1xeeA14 LEU 41 H -0.06 0.46 -0.05 -0.55 8.37 8.18 1xeeA14 LEU 41 HA -0.05 0.03 0.51 -0.75 4.35 4.09 1xeeA14 LEU 41 HB2 -0.10 0.07 0.06 -0.04 1.64 1.62 1xeeA14 LEU 41 HB3 -0.13 0.06 0.08 -0.04 1.64 1.61 1xeeA14 LEU 41 HG -0.08 -0.01 -0.02 -0.04 1.64 1.48 1xeeA14 LEU 41 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.67 1xeeA14 LEU 41 HD23 -0.12 -0.01 -0.31 -0.04 0.89 0.41 1xeeA14 ASP 42 H -0.06 0.80 0.01 -0.55 8.40 8.60 1xeeA14 ASP 42 HA -0.03 -0.02 0.42 -0.75 4.63 4.25 1xeeA14 ASP 42 HB2 -0.03 0.11 0.11 -0.04 2.71 2.85 1xeeA14 ASP 42 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 1xeeA14 GLU 43 H -0.01 0.51 -0.13 -0.55 8.60 8.43 1xeeA14 GLU 43 HA 0.01 0.01 0.49 -0.75 4.29 4.05 1xeeA14 GLU 43 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 1xeeA14 GLU 43 HB3 -0.00 0.12 0.14 -0.04 1.99 2.20 1xeeA14 GLU 43 HG2 0.01 0.00 -0.18 -0.04 2.34 2.14 1xeeA14 GLU 43 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1xeeA14 ARG 44 H -0.00 0.42 -0.30 -0.55 8.46 8.03 1xeeA14 ARG 44 HA 0.03 -0.02 0.15 -0.75 4.34 3.75 1xeeA14 ARG 44 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 1xeeA14 ARG 44 HB3 -0.01 0.16 0.27 -0.04 1.80 2.18 1xeeA14 ARG 44 HG2 0.05 -0.02 -0.28 -0.04 1.67 1.37 1xeeA14 ARG 44 HG3 0.05 -0.03 0.01 -0.04 1.67 1.65 1xeeA14 ARG 44 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1xeeA14 ARG 44 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1xeeA14 LEU 45 H 0.01 0.61 -0.10 -0.55 8.37 8.34 1xeeA14 LEU 45 HA 0.06 -0.03 0.35 -0.75 4.35 3.97 1xeeA14 LEU 45 HB2 0.01 0.17 0.25 -0.04 1.64 2.03 1xeeA14 LEU 45 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 1xeeA14 LEU 45 HG -0.07 -0.05 -0.15 -0.04 1.64 1.33 1xeeA14 LEU 45 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1xeeA14 LEU 45 HD23 -0.08 0.03 -0.08 -0.04 0.89 0.72 1xeeA14 ARG 46 H 0.05 0.67 -0.04 -0.55 8.46 8.58 1xeeA14 ARG 46 HA 0.03 -0.02 0.40 -0.75 4.34 3.99 1xeeA14 ARG 46 HB2 0.03 0.12 0.14 -0.04 1.90 2.14 1xeeA14 ARG 46 HB3 0.03 -0.03 -0.03 -0.04 1.80 1.72 1xeeA14 ARG 46 HG2 0.06 -0.08 0.00 -0.04 1.67 1.61 1xeeA14 ARG 46 HG3 0.04 0.31 0.05 -0.04 1.67 2.03 1xeeA14 ARG 46 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1xeeA14 ARG 46 HD3 0.04 0.06 -0.02 -0.04 3.22 3.26 1xeeA14 ASN 47 H 0.03 0.60 -0.05 -0.55 8.53 8.57 1xeeA14 ASN 47 HA 0.00 -0.00 0.68 -0.75 4.76 4.68 1xeeA14 ASN 47 HB2 0.04 0.18 0.11 -0.04 2.88 3.16 1xeeA14 ASN 47 HB3 0.02 -0.06 -0.05 -0.04 2.79 2.65 1xeeA14 ASN 47 HD21 0.02 -0.04 -0.17 -0.04 7.03 6.80 1xeeA14 ASN 47 HD22 0.01 -0.07 -0.08 -0.04 7.74 7.56 1xeeA14 TYR 48 H 0.14 0.67 -0.06 -0.55 8.29 8.50 1xeeA14 TYR 48 HA -0.03 -0.01 0.52 -0.75 4.56 4.29 1xeeA14 TYR 48 HB2 0.01 0.07 0.11 -0.04 3.06 3.21 1xeeA14 TYR 48 HB3 -0.00 0.23 0.17 -0.04 2.98 3.33 1xeeA14 TYR 48 HD2 -0.03 0.01 -0.18 -0.04 7.15 6.91 1xeeA14 TYR 48 HE2 0.19 0.01 -0.06 -0.04 6.85 6.95 1xeeA14 LEU 49 H 0.00 0.41 -0.21 -0.55 8.37 8.03 1xeeA14 LEU 49 HA -0.34 -0.02 0.51 -0.75 4.35 3.74 1xeeA14 LEU 49 HB2 -0.12 0.23 0.15 -0.04 1.64 1.86 1xeeA14 LEU 49 HB3 -0.24 -0.11 0.04 -0.04 1.64 1.29 1xeeA14 LEU 49 HG -0.29 0.23 0.04 -0.04 1.64 1.57 1xeeA14 LEU 49 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 1xeeA14 LEU 49 HD23 -1.54 -0.03 -0.06 -0.04 0.89 -0.78 1xeeA14 LYS 50 H -0.07 0.30 -0.22 -0.55 8.42 7.88 1xeeA14 LYS 50 HA -0.06 0.12 0.44 -0.75 4.32 4.06 1xeeA14 LYS 50 HB2 -0.04 0.16 0.16 -0.04 1.87 2.12 1xeeA14 LYS 50 HB3 -0.04 -0.03 -0.10 -0.04 1.79 1.57 1xeeA14 LYS 50 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 1xeeA14 LYS 50 HG3 -0.03 -0.03 0.10 -0.04 1.46 1.46 1xeeA14 LYS 50 HD2 -0.03 -0.01 0.10 -0.04 1.69 1.70 1xeeA14 LYS 50 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1xeeA14 LYS 50 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1xeeA14 LYS 50 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1xeeA14 LYS 51 H -0.14 0.26 -0.36 -0.55 8.42 7.63 1xeeA14 LYS 51 HA -0.08 0.07 0.73 -0.75 4.32 4.28 1xeeA14 LYS 51 HB2 -0.23 0.15 0.10 -0.04 1.87 1.84 1xeeA14 LYS 51 HB3 -0.14 -0.04 -0.02 -0.04 1.79 1.55 1xeeA14 LYS 51 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.33 1xeeA14 LYS 51 HG3 -0.10 0.06 0.00 -0.04 1.46 1.38 1xeeA14 LYS 51 HD2 -0.18 0.02 0.02 -0.04 1.69 1.51 1xeeA14 LYS 51 HD3 -0.09 -0.04 0.00 -0.04 1.68 1.51 1xeeA14 LYS 51 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1xeeA14 LYS 51 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1xeeA14 GLY 52 H -0.21 0.27 -0.08 -0.55 8.43 7.87 1xeeA14 GLY 52 HA2 -0.05 0.07 0.57 -0.51 4.01 4.09 1xeeA14 GLY 52 HA3 -0.18 -0.05 0.09 -0.51 4.01 3.37 1xeeA14 THR 53 H -0.18 0.66 0.15 -0.55 8.28 8.36 1xeeA14 THR 53 HA -0.04 0.06 -0.18 -0.75 4.39 3.47 1xeeA14 THR 53 HB -0.03 0.12 0.15 -0.04 4.32 4.53 1xeeA14 THR 53 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 1xeeA14 LYS 54 H -0.04 0.19 -0.04 -0.55 8.42 7.98 1xeeA14 LYS 54 HA -0.03 0.21 0.59 -0.75 4.32 4.33 1xeeA14 LYS 54 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 1xeeA14 LYS 54 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1xeeA14 LYS 54 HG2 -0.02 -0.04 0.16 -0.04 1.46 1.52 1xeeA14 LYS 54 HG3 -0.02 0.06 0.14 -0.04 1.46 1.59 1xeeA14 LYS 54 HD2 -0.02 0.03 0.04 -0.04 1.69 1.71 1xeeA14 LYS 54 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.64 1xeeA14 LYS 54 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.95 1xeeA14 LYS 54 HE3 -0.02 0.02 0.04 -0.04 2.99 3.00 1xeeA14 ASN 55 H -0.04 0.13 -0.43 -0.55 8.53 7.65 1xeeA14 ASN 55 HA -0.04 0.19 0.40 -0.75 4.76 4.55 1xeeA14 ASN 55 HB2 -0.10 0.02 -0.00 -0.04 2.88 2.76 1xeeA14 ASN 55 HB3 -0.11 -0.02 0.13 -0.04 2.79 2.75 1xeeA14 ASN 55 HD21 -0.08 -0.00 -0.01 -0.04 7.03 6.90 1xeeA14 ASN 55 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 1xeeA14 SER 56 H -0.01 0.31 -0.43 -0.55 8.46 7.79 1xeeA14 SER 56 HA 0.22 0.03 0.61 -0.75 4.49 4.60 1xeeA14 SER 56 HB2 0.02 0.05 -0.03 -0.04 3.95 3.95 1xeeA14 SER 56 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.91 1xeeA14 ALA 57 H 0.02 0.10 -0.27 -0.55 8.40 7.69 1xeeA14 ALA 57 HA 0.07 0.24 0.50 -0.75 4.34 4.39 1xeeA14 ALA 57 HB3 0.02 0.01 0.06 -0.04 1.41 1.45 1xeeA14 GLN 58 H -0.03 0.29 -0.54 -0.55 8.47 7.65 1xeeA14 GLN 58 HA -0.03 0.12 0.57 -0.75 4.36 4.27 1xeeA14 GLN 58 HB2 -0.09 -0.06 0.04 -0.04 2.15 2.00 1xeeA14 GLN 58 HB3 -0.26 0.15 0.07 -0.04 2.02 1.95 1xeeA14 GLN 58 HG2 -0.18 -0.09 -0.01 -0.04 2.40 2.07 1xeeA14 GLN 58 HG3 -0.07 0.02 0.11 -0.04 2.39 2.41 1xeeA14 GLN 58 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.85 1xeeA14 GLN 58 HE22 -0.07 -0.00 0.00 -0.04 7.69 7.57 1xeeA14 PHE 59 H 0.07 0.15 -0.18 -0.55 8.34 7.82 1xeeA14 PHE 59 HA 0.09 -0.06 0.83 -0.75 4.62 4.73 1xeeA14 PHE 59 HB2 0.01 0.24 0.11 -0.04 3.15 3.47 1xeeA14 PHE 59 HB3 0.13 -0.03 -0.10 -0.04 3.06 3.02 1xeeA14 PHE 59 HD2 -0.01 0.01 -0.22 -0.04 7.28 7.02 1xeeA14 PHE 59 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.16 1xeeA14 PHE 59 HZ 0.04 0.05 -0.12 -0.04 7.32 7.24 1xeeA14 GLU 60 H 0.33 0.56 0.34 -0.55 8.60 9.28 1xeeA14 GLU 60 HA 0.22 0.18 0.92 -0.75 4.29 4.85 1xeeA14 GLU 60 HB2 0.17 0.01 0.06 -0.04 2.09 2.29 1xeeA14 GLU 60 HB3 0.21 0.03 -0.08 -0.04 1.99 2.11 1xeeA14 GLU 60 HG2 0.27 0.06 -0.07 -0.04 2.34 2.56 1xeeA14 GLU 60 HG3 0.42 -0.08 -0.04 -0.04 2.34 2.60 1xeeA14 LYS 61 H 0.31 0.50 0.33 -0.55 8.42 9.01 1xeeA14 LYS 61 HA 0.01 0.26 1.03 -0.75 4.32 4.87 1xeeA14 LYS 61 HB2 -0.31 0.01 -0.13 -0.04 1.87 1.40 1xeeA14 LYS 61 HB3 -0.02 -0.01 -0.40 -0.04 1.79 1.31 1xeeA14 LYS 61 HG2 0.23 0.03 0.10 -0.04 1.46 1.78 1xeeA14 LYS 61 HG3 0.13 -0.01 -0.15 -0.04 1.46 1.39 1xeeA14 LYS 61 HD2 -0.13 -0.00 -0.10 -0.04 1.69 1.42 1xeeA14 LYS 61 HD3 0.16 -0.02 -0.09 -0.04 1.68 1.69 1xeeA14 LYS 61 HE2 -0.37 -0.01 0.01 -0.04 2.99 2.58 1xeeA14 LYS 61 HE3 -0.12 -0.02 -0.04 -0.04 2.99 2.78 1xeeA14 MET 62 H -0.06 0.70 0.42 -0.55 8.47 8.98 1xeeA14 MET 62 HA -0.08 0.28 1.40 -0.75 4.52 5.37 1xeeA14 MET 62 HB2 -0.57 -0.00 -0.27 -0.04 2.15 1.27 1xeeA14 MET 62 HB3 -0.45 -0.03 -0.08 -0.04 2.03 1.44 1xeeA14 MET 62 HG2 -0.00 0.05 0.01 -0.04 2.63 2.64 1xeeA14 MET 62 HG3 -0.12 -0.08 -0.05 -0.04 2.56 2.27 1xeeA14 MET 62 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 1xeeA14 VAL 63 H -0.13 0.78 0.41 -0.55 8.24 8.75 1xeeA14 VAL 63 HA -0.18 0.35 0.83 -0.75 4.13 4.38 1xeeA14 VAL 63 HB 0.24 -0.03 0.17 -0.04 2.12 2.46 1xeeA14 VAL 63 HG13 -0.26 -0.00 -0.22 -0.04 0.97 0.44 1xeeA14 VAL 63 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1xeeA14 ILE 64 H -0.13 0.78 0.42 -0.55 8.25 8.77 1xeeA14 ILE 64 HA -0.13 0.06 0.59 -0.75 4.18 3.95 1xeeA14 ILE 64 HB 0.20 -0.07 0.14 -0.04 1.89 2.11 1xeeA14 ILE 64 HG12 -0.18 0.00 -0.21 -0.04 1.49 1.07 1xeeA14 ILE 64 HG13 -0.12 0.09 -0.10 -0.04 1.21 1.04 1xeeA14 ILE 64 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 1xeeA14 ILE 64 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.59 1xeeA14 LEU 65 H -0.04 0.51 0.35 -0.55 8.37 8.64 1xeeA14 LEU 65 HA 0.05 0.42 1.00 -0.75 4.35 5.06 1xeeA14 LEU 65 HB2 0.09 0.14 0.29 -0.04 1.64 2.12 1xeeA14 LEU 65 HB3 0.12 0.03 0.01 -0.04 1.64 1.75 1xeeA14 LEU 65 HG 0.12 -0.03 -0.13 -0.04 1.64 1.56 1xeeA14 LEU 65 HD13 0.29 -0.01 -0.02 -0.04 0.93 1.15 1xeeA14 LEU 65 HD23 0.13 0.03 -0.02 -0.04 0.89 0.98 1xeeA14 THR 66 H 0.07 0.60 0.28 -0.55 8.28 8.68 1xeeA14 THR 66 HA 0.10 0.01 0.72 -0.75 4.39 4.47 1xeeA14 THR 66 HB 0.09 -0.11 -0.38 -0.04 4.32 3.88 1xeeA14 THR 66 HG23 0.15 -0.03 -0.45 -0.04 1.22 0.85 1xeeA14 GLU 67 H 0.05 0.06 0.13 -0.55 8.60 8.29 1xeeA14 GLU 67 HA -0.04 0.36 0.67 -0.75 4.29 4.53 1xeeA14 GLU 67 HB2 0.04 -0.06 0.30 -0.04 2.09 2.32 1xeeA14 GLU 67 HB3 0.03 0.01 0.22 -0.04 1.99 2.20 1xeeA14 GLU 67 HG2 -0.01 -0.05 0.20 -0.04 2.34 2.44 1xeeA14 GLU 67 HG3 0.04 0.06 0.24 -0.04 2.34 2.64 1xeeA14 ASN 68 H -0.04 0.72 -0.04 -0.55 8.53 8.63 1xeeA14 ASN 68 HA 0.01 -0.19 0.21 -0.75 4.76 4.04 1xeeA14 ASN 68 HB2 0.06 0.49 -0.48 -0.04 2.88 2.90 1xeeA14 ASN 68 HB3 0.13 0.00 0.12 -0.04 2.79 3.00 1xeeA14 ASN 68 HD21 0.07 0.44 -0.12 -0.04 7.03 7.38 1xeeA14 ASN 68 HD22 0.08 -0.01 0.01 -0.04 7.74 7.77 1xeeA14 LYS 69 H -0.02 0.29 0.30 -0.55 8.42 8.43 1xeeA14 LYS 69 HA -0.14 0.20 0.46 -0.75 4.32 4.08 1xeeA14 LYS 69 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 1xeeA14 LYS 69 HB3 -0.07 0.01 0.11 -0.04 1.79 1.80 1xeeA14 LYS 69 HG2 -0.48 -0.13 -0.44 -0.04 1.46 0.37 1xeeA14 LYS 69 HG3 -0.03 -0.01 -0.09 -0.04 1.46 1.28 1xeeA14 LYS 69 HD2 -0.27 0.21 -0.08 -0.04 1.69 1.52 1xeeA14 LYS 69 HD3 -0.39 -0.05 -0.06 -0.04 1.68 1.13 1xeeA14 LYS 69 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.83 1xeeA14 LYS 69 HE3 -0.13 0.02 -0.01 -0.04 2.99 2.83 1xeeA14 GLY 70 H -0.03 0.52 -0.05 -0.55 8.43 8.33 1xeeA14 GLY 70 HA2 -0.30 0.06 0.71 -0.51 4.01 3.98 1xeeA14 GLY 70 HA3 0.01 -0.07 0.32 -0.51 4.01 3.77 1xeeA14 TYR 71 H -0.43 0.30 0.18 -0.55 8.29 7.79 1xeeA14 TYR 71 HA -0.17 0.21 0.84 -0.75 4.56 4.69 1xeeA14 TYR 71 HB2 -0.14 0.03 -0.08 -0.04 3.06 2.83 1xeeA14 TYR 71 HB3 -0.19 0.01 0.18 -0.04 2.98 2.94 1xeeA14 TYR 71 HD2 -0.07 0.01 -0.06 -0.04 7.15 6.98 1xeeA14 TYR 71 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.68 1xeeA14 TYR 72 H -0.25 0.59 0.21 -0.55 8.29 8.29 1xeeA14 TYR 72 HA -0.08 0.15 0.87 -0.75 4.56 4.75 1xeeA14 TYR 72 HB2 -0.13 -0.08 0.15 -0.04 3.06 2.96 1xeeA14 TYR 72 HB3 -0.08 0.02 -0.01 -0.04 2.98 2.87 1xeeA14 TYR 72 HD2 -0.04 0.10 -0.06 -0.04 7.15 7.10 1xeeA14 TYR 72 HE2 -0.00 0.01 -0.09 -0.04 6.85 6.73 1xeeA14 THR 73 H -0.04 0.23 0.10 -0.55 8.28 8.02 1xeeA14 THR 73 HA -0.20 0.27 0.85 -0.75 4.39 4.56 1xeeA14 THR 73 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 1xeeA14 THR 73 HG23 -0.27 -0.00 -0.20 -0.04 1.22 0.71 1xeeA14 VAL 74 H -0.16 0.66 0.30 -0.55 8.24 8.49 1xeeA14 VAL 74 HA -0.03 0.16 0.78 -0.75 4.13 4.29 1xeeA14 VAL 74 HB -0.04 0.00 0.01 -0.04 2.12 2.05 1xeeA14 VAL 74 HG13 0.03 0.02 -0.21 -0.04 0.97 0.77 1xeeA14 VAL 74 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.62 1xeeA14 TYR 75 H 0.19 0.16 0.05 -0.55 8.29 8.15 1xeeA14 TYR 75 HA 0.09 0.29 1.12 -0.75 4.56 5.31 1xeeA14 TYR 75 HB2 0.05 -0.03 0.26 -0.04 3.06 3.30 1xeeA14 TYR 75 HB3 0.06 0.02 0.29 -0.04 2.98 3.31 1xeeA14 TYR 75 HD2 0.05 0.04 -0.02 -0.04 7.15 7.18 1xeeA14 TYR 75 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78 1xeeA14 LEU 76 H 0.14 0.20 0.03 -0.55 8.37 8.20 1xeeA14 LEU 76 HA 0.11 0.03 0.35 -0.75 4.35 4.08 1xeeA14 LEU 76 HB2 0.20 0.10 -0.25 -0.04 1.64 1.64 1xeeA14 LEU 76 HB3 0.15 0.12 -0.07 -0.04 1.64 1.80 1xeeA14 LEU 76 HG 0.18 -0.06 -0.21 -0.04 1.64 1.52 1xeeA14 LEU 76 HD13 0.22 -0.02 -0.15 -0.04 0.93 0.93 1xeeA14 LEU 76 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.88 1xeeA14 ASN 77 H 0.17 -0.01 -0.11 -0.55 8.53 8.04 1xeeA14 ASN 77 HA 0.07 0.17 0.39 -0.75 4.76 4.64 1xeeA14 ASN 77 HB2 0.10 0.08 0.06 -0.04 2.88 3.07 1xeeA14 ASN 77 HB3 0.07 -0.06 0.02 -0.04 2.79 2.78 1xeeA14 ASN 77 HD21 0.02 -0.03 -0.12 -0.04 7.03 6.86 1xeeA14 ASN 77 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1xeeA14 THR 78 H 0.13 -0.01 -0.15 -0.55 8.28 7.70 1xeeA14 THR 78 HA 0.04 0.19 0.85 -0.75 4.39 4.72 1xeeA14 THR 78 HB 0.05 0.06 0.03 -0.04 4.32 4.42 1xeeA14 THR 78 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 1xeeA14 PRO 79 HA 0.04 0.10 0.50 -0.51 4.44 4.57 1xeeA14 PRO 79 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 1xeeA14 PRO 79 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1xeeA14 PRO 79 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1xeeA14 PRO 79 HG3 0.02 0.09 0.04 -0.04 2.03 2.13 1xeeA14 PRO 79 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 1xeeA14 PRO 79 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 1xeeA14 LEU 80 H 0.04 0.17 0.10 -0.55 8.37 8.13 1xeeA14 LEU 80 HA 0.04 0.01 0.67 -0.75 4.35 4.32 1xeeA14 LEU 80 HB2 0.02 0.07 0.08 -0.04 1.64 1.76 1xeeA14 LEU 80 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1xeeA14 LEU 80 HG 0.01 0.09 -0.30 -0.04 1.64 1.40 1xeeA14 LEU 80 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1xeeA14 LEU 80 HD23 -0.02 -0.00 -0.26 -0.04 0.89 0.57 1xeeA14 ALA 81 H 0.04 0.17 0.14 -0.55 8.40 8.19 1xeeA14 ALA 81 HA 0.02 0.11 0.49 -0.75 4.34 4.21 1xeeA14 ALA 81 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1xeeA14 GLU 82 H 0.01 0.21 0.16 -0.55 8.60 8.44 1xeeA14 GLU 82 HA 0.01 0.13 -0.03 -0.75 4.29 3.64 1xeeA14 GLU 82 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1xeeA14 GLU 82 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1xeeA14 GLU 82 HG2 0.01 -0.05 0.16 -0.04 2.34 2.42 1xeeA14 GLU 82 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1xeeA14 ASP 83 H 0.02 0.04 -0.31 -0.55 8.40 7.60 1xeeA14 ASP 83 HA 0.01 0.12 0.04 -0.75 4.63 4.05 1xeeA14 ASP 83 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 1xeeA14 ASP 83 HB3 0.02 0.08 0.07 -0.04 2.70 2.83 1xeeA14 ARG 84 H 0.02 0.27 -0.25 -0.55 8.46 7.94 1xeeA14 ARG 84 HA 0.03 0.08 0.22 -0.75 4.34 3.91 1xeeA14 ARG 84 HB2 0.02 0.17 0.05 -0.04 1.90 2.10 1xeeA14 ARG 84 HB3 0.03 0.01 0.03 -0.04 1.80 1.83 1xeeA14 ARG 84 HG2 0.04 0.05 -0.05 -0.04 1.67 1.68 1xeeA14 ARG 84 HG3 0.03 -0.12 -0.01 -0.04 1.67 1.53 1xeeA14 ARG 84 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 1xeeA14 ARG 84 HD3 0.05 -0.05 0.05 -0.04 3.22 3.22 1xeeA14 LYS 85 H 0.01 0.30 -0.40 -0.55 8.42 7.77 1xeeA14 LYS 85 HA -0.02 -0.07 0.47 -0.75 4.32 3.95 1xeeA14 LYS 85 HB2 0.00 0.26 0.13 -0.04 1.87 2.23 1xeeA14 LYS 85 HB3 -0.00 -0.08 0.09 -0.04 1.79 1.75 1xeeA14 LYS 85 HG2 -0.00 -0.08 -0.06 -0.04 1.46 1.27 1xeeA14 LYS 85 HG3 0.01 0.22 -0.44 -0.04 1.46 1.21 1xeeA14 LYS 85 HD2 0.01 0.17 -0.11 -0.04 1.69 1.71 1xeeA14 LYS 85 HD3 0.01 -0.11 -0.14 -0.04 1.68 1.40 1xeeA14 LYS 85 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1xeeA14 LYS 85 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1xeeA14 ASN 86 H 0.00 0.44 -0.32 -0.55 8.53 8.10 1xeeA14 ASN 86 HA -0.00 0.04 0.40 -0.75 4.76 4.44 1xeeA14 ASN 86 HB2 0.01 0.13 0.01 -0.04 2.88 2.99 1xeeA14 ASN 86 HB3 0.01 -0.03 0.15 -0.04 2.79 2.87 1xeeA14 ASN 86 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 1xeeA14 ASN 86 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.65 1xeeA14 VAL 87 H -0.00 0.20 -0.76 -0.55 8.24 7.12 1xeeA14 VAL 87 HA 0.02 0.10 0.77 -0.75 4.13 4.26 1xeeA14 VAL 87 HB 0.01 0.23 0.21 -0.04 2.12 2.53 1xeeA14 VAL 87 HG13 0.07 -0.00 -0.06 -0.04 0.97 0.94 1xeeA14 VAL 87 HG23 0.04 0.06 0.03 -0.04 0.95 1.03 1xeeA14 GLU 88 H 0.02 0.14 0.07 -0.55 8.60 8.29 1xeeA14 GLU 88 HA -0.01 0.23 0.74 -0.75 4.29 4.50 1xeeA14 GLU 88 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 1xeeA14 GLU 88 HB3 0.02 -0.03 0.09 -0.04 1.99 2.02 1xeeA14 GLU 88 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.26 1xeeA14 GLU 88 HG3 0.03 0.01 -0.00 -0.04 2.34 2.34 1xeeA14 LEU 89 H -0.01 0.58 0.26 -0.55 8.37 8.66 1xeeA14 LEU 89 HA 0.04 0.07 0.54 -0.75 4.35 4.25 1xeeA14 LEU 89 HB2 -0.01 -0.01 -0.11 -0.04 1.64 1.48 1xeeA14 LEU 89 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 1xeeA14 LEU 89 HG -0.10 0.12 -0.26 -0.04 1.64 1.36 1xeeA14 LEU 89 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.62 1xeeA14 LEU 89 HD23 -0.40 -0.00 -0.15 -0.04 0.89 0.29 1xeeA14 LEU 90 H 0.20 0.16 0.04 -0.55 8.37 8.22 1xeeA14 LEU 90 HA 0.09 0.21 -0.44 -0.75 4.35 3.46 1xeeA14 LEU 90 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 1xeeA14 LEU 90 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 1xeeA14 LEU 90 HG 0.19 0.02 -0.06 -0.04 1.64 1.75 1xeeA14 LEU 90 HD13 0.01 0.00 -0.14 -0.04 0.93 0.77 1xeeA14 LEU 90 HD23 0.08 0.02 -0.17 -0.04 0.89 0.79 1xeeA14 GLY 91 H 0.07 0.30 -0.05 -0.55 8.43 8.20 1xeeA14 GLY 91 HA2 0.04 0.07 0.29 -0.51 4.01 3.91 1xeeA14 GLY 91 HA3 0.06 0.09 0.81 -0.51 4.01 4.46 1xeeA14 LYS 92 H 0.04 0.13 0.19 -0.55 8.42 8.23 1xeeA14 LYS 92 HA 0.02 0.13 0.61 -0.75 4.32 4.32 1xeeA14 LYS 92 HB2 0.05 -0.07 0.13 -0.04 1.87 1.93 1xeeA14 LYS 92 HB3 0.03 0.07 0.06 -0.04 1.79 1.90 1xeeA14 LYS 92 HG2 0.02 0.06 0.00 -0.04 1.46 1.50 1xeeA14 LYS 92 HG3 0.03 -0.08 0.05 -0.04 1.46 1.41 1xeeA14 LYS 92 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1xeeA14 LYS 92 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1xeeA14 LYS 92 HE2 0.03 -0.12 0.07 -0.04 2.99 2.92 1xeeA14 LYS 92 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1xeeA14 MET 93 H -0.00 0.15 0.10 -0.55 8.47 8.17 1xeeA14 MET 93 HA 0.03 0.04 0.17 -0.75 4.52 4.01 1xeeA14 MET 93 HB2 -0.05 -0.02 0.04 -0.04 2.15 2.08 1xeeA14 MET 93 HB3 -0.06 0.02 0.03 -0.04 2.03 1.98 1xeeA14 MET 93 HG2 -0.11 0.04 -0.40 -0.04 2.63 2.12 1xeeA14 MET 93 HG3 -0.08 -0.04 -0.20 -0.04 2.56 2.21 1xeeA14 MET 93 HE3 -0.14 0.01 -0.17 -0.04 2.10 1.75 1xeeA14 TYR 94 H 0.12 0.47 0.42 -0.55 8.29 8.75 1xeeA14 TYR 94 HA -0.04 0.10 0.08 -0.75 4.56 3.95 1xeeA14 TYR 94 HB2 -0.01 -0.15 -0.05 -0.04 3.06 2.80 1xeeA14 TYR 94 HB3 -0.02 0.13 0.02 -0.04 2.98 3.06 1xeeA14 TYR 94 HD2 -0.01 0.06 -0.18 -0.04 7.15 6.98 1xeeA14 TYR 94 HE2 0.00 0.04 -0.13 -0.04 6.85 6.73 1xeeA14 LYS 95 H 0.00 0.50 0.24 -0.55 8.42 8.61 1xeeA14 LYS 95 HA -0.37 0.31 0.87 -0.75 4.32 4.38 1xeeA14 LYS 95 HB2 -0.28 -0.02 -0.29 -0.04 1.87 1.23 1xeeA14 LYS 95 HB3 -0.17 -0.05 -0.06 -0.04 1.79 1.46 1xeeA14 LYS 95 HG2 -0.24 -0.05 -0.07 -0.04 1.46 1.05 1xeeA14 LYS 95 HG3 -0.71 -0.04 -0.05 -0.04 1.46 0.61 1xeeA14 LYS 95 HD2 -0.30 -0.07 -0.07 -0.04 1.69 1.21 1xeeA14 LYS 95 HD3 -0.40 0.22 0.32 -0.04 1.68 1.79 1xeeA14 LYS 95 HE2 -0.47 0.05 0.03 -0.04 2.99 2.57 1xeeA14 LYS 95 HE3 -0.94 -0.04 -0.15 -0.04 2.99 1.82 1xeeA14 THR 96 H -0.44 0.47 0.28 -0.55 8.28 8.04 1xeeA14 THR 96 HA -0.34 0.33 1.02 -0.75 4.39 4.65 1xeeA14 THR 96 HB -0.36 -0.07 -0.05 -0.04 4.32 3.80 1xeeA14 THR 96 HG23 -0.71 0.01 -0.40 -0.04 1.22 0.08 1xeeA14 TYR 97 H -0.28 0.61 0.38 -0.55 8.29 8.45 1xeeA14 TYR 97 HA -0.27 0.28 0.83 -0.75 4.56 4.65 1xeeA14 TYR 97 HB2 -0.20 -0.03 0.18 -0.04 3.06 2.96 1xeeA14 TYR 97 HB3 -0.51 -0.00 0.06 -0.04 2.98 2.49 1xeeA14 TYR 97 HD2 -0.08 0.04 -0.00 -0.04 7.15 7.07 1xeeA14 TYR 97 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 1xeeA14 PHE 98 H -0.02 0.86 0.46 -0.55 8.34 9.09 1xeeA14 PHE 98 HA -0.21 0.21 1.09 -0.75 4.62 4.95 1xeeA14 PHE 98 HB2 -0.48 -0.08 0.22 -0.04 3.15 2.77 1xeeA14 PHE 98 HB3 -0.95 0.01 -0.01 -0.04 3.06 2.07 1xeeA14 PHE 98 HD2 -0.15 0.05 -0.18 -0.04 7.28 6.95 1xeeA14 PHE 98 HE2 -0.08 -0.00 -0.21 -0.04 7.38 7.05 1xeeA14 PHE 98 HZ -0.16 0.02 -0.15 -0.04 7.32 6.99 1xeeA14 PHE 99 H 0.27 1.02 0.38 -0.55 8.34 9.46 1xeeA14 PHE 99 HA 0.25 0.14 0.92 -0.75 4.62 5.18 1xeeA14 PHE 99 HB2 0.11 -0.06 0.29 -0.04 3.15 3.45 1xeeA14 PHE 99 HB3 0.12 0.40 0.24 -0.04 3.06 3.77 1xeeA14 PHE 99 HD2 0.04 0.04 -0.45 -0.04 7.28 6.87 1xeeA14 PHE 99 HE2 -0.02 0.01 -0.24 -0.04 7.38 7.09 1xeeA14 PHE 99 HZ -0.07 0.00 -0.10 -0.04 7.32 7.11 1xeeA14 LYS 100 H 0.37 0.17 0.19 -0.55 8.42 8.59 1xeeA14 LYS 100 HA 0.17 0.06 0.89 -0.75 4.32 4.69 1xeeA14 LYS 100 HB2 0.08 -0.05 0.09 -0.04 1.87 1.95 1xeeA14 LYS 100 HB3 -0.05 0.12 0.10 -0.04 1.79 1.92 1xeeA14 LYS 100 HG2 -0.61 0.02 0.01 -0.04 1.46 0.84 1xeeA14 LYS 100 HG3 0.13 -0.04 0.12 -0.04 1.46 1.64 1xeeA14 LYS 100 HD2 -0.05 0.02 0.03 -0.04 1.69 1.64 1xeeA14 LYS 100 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1xeeA14 LYS 100 HE2 -0.08 0.00 -0.00 -0.04 2.99 2.87 1xeeA14 LYS 100 HE3 -0.14 0.04 -0.00 -0.04 2.99 2.86 1xeeA14 LYS 101 H 0.06 0.70 0.28 -0.55 8.42 8.91 1xeeA14 LYS 101 HA 0.12 -0.05 0.61 -0.75 4.32 4.25 1xeeA14 LYS 101 HB2 0.09 0.04 0.04 -0.04 1.87 2.00 1xeeA14 LYS 101 HB3 0.04 0.05 0.22 -0.04 1.79 2.06 1xeeA14 LYS 101 HG2 0.04 -0.01 -0.13 -0.04 1.46 1.32 1xeeA14 LYS 101 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 1xeeA14 LYS 101 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 1xeeA14 LYS 101 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1xeeA14 LYS 101 HE2 0.08 0.04 -0.02 -0.04 2.99 3.05 1xeeA14 LYS 101 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1xeeA14 GLY 102 H 0.10 0.22 0.25 -0.55 8.43 8.45 1xeeA14 GLY 102 HA2 0.05 -0.01 0.18 -0.51 4.01 3.72 1xeeA14 GLY 102 HA3 0.04 0.15 0.60 -0.51 4.01 4.29 1xeeA14 GLU 103 H 0.12 0.65 -0.11 -0.55 8.60 8.71 1xeeA14 GLU 103 HA 0.08 0.12 0.75 -0.75 4.29 4.49 1xeeA14 GLU 103 HB2 0.17 -0.01 0.16 -0.04 2.09 2.36 1xeeA14 GLU 103 HB3 0.16 -0.10 0.11 -0.04 1.99 2.12 1xeeA14 GLU 103 HG2 0.07 0.05 -0.13 -0.04 2.34 2.28 1xeeA14 GLU 103 HG3 0.07 0.01 -0.25 -0.04 2.34 2.13 1xeeA14 SER 104 H 0.08 0.19 0.11 -0.55 8.46 8.29 1xeeA14 SER 104 HA -0.08 0.22 0.85 -0.75 4.49 4.72 1xeeA14 SER 104 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 1xeeA14 SER 104 HB3 -0.14 0.00 0.15 -0.04 3.93 3.90 1xeeA14 LYS 105 H 0.21 -0.00 -0.09 -0.55 8.42 7.99 1xeeA14 LYS 105 HA 0.21 0.14 0.76 -0.75 4.32 4.67 1xeeA14 LYS 105 HB2 0.13 -0.06 0.07 -0.04 1.87 1.97 1xeeA14 LYS 105 HB3 0.11 0.12 -0.12 -0.04 1.79 1.85 1xeeA14 LYS 105 HG2 0.07 0.04 -0.00 -0.04 1.46 1.53 1xeeA14 LYS 105 HG3 0.08 0.06 0.03 -0.04 1.46 1.59 1xeeA14 LYS 105 HD2 0.09 -0.18 -0.13 -0.04 1.69 1.43 1xeeA14 LYS 105 HD3 0.08 0.01 0.02 -0.04 1.68 1.75 1xeeA14 LYS 105 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1xeeA14 LYS 105 HE3 0.04 0.03 -0.04 -0.04 2.99 2.99 1xeeA14 SER 106 H 0.11 0.14 -0.01 -0.55 8.46 8.15 1xeeA14 SER 106 HA -0.43 0.11 0.47 -0.75 4.49 3.89 1xeeA14 SER 106 HB2 0.05 0.03 0.05 -0.04 3.95 4.03 1xeeA14 SER 106 HB3 -0.17 -0.04 0.05 -0.04 3.93 3.74 1xeeA14 SER 107 H 0.05 0.62 0.48 -0.55 8.46 9.05 1xeeA14 SER 107 HA 0.14 0.12 0.69 -0.75 4.49 4.68 1xeeA14 SER 107 HB2 0.22 -0.00 0.18 -0.04 3.95 4.31 1xeeA14 SER 107 HB3 0.58 -0.01 0.19 -0.04 3.93 4.66 1xeeA14 TYR 108 H 0.18 0.28 0.17 -0.55 8.29 8.36 1xeeA14 TYR 108 HA 0.08 0.18 0.69 -0.75 4.56 4.76 1xeeA14 TYR 108 HB2 0.14 -0.01 -0.21 -0.04 3.06 2.94 1xeeA14 TYR 108 HB3 -0.34 -0.07 0.09 -0.04 2.98 2.62 1xeeA14 TYR 108 HD2 0.02 -0.02 -0.14 -0.04 7.15 6.97 1xeeA14 TYR 108 HE2 0.16 0.02 -0.10 -0.04 6.85 6.89 1xeeA14 VAL 109 H -0.44 0.25 0.19 -0.55 8.24 7.70 1xeeA14 VAL 109 HA -0.10 0.39 0.62 -0.75 4.13 4.28 1xeeA14 VAL 109 HB -0.03 -0.02 0.02 -0.04 2.12 2.04 1xeeA14 VAL 109 HG13 -0.14 -0.00 -0.00 -0.04 0.97 0.79 1xeeA14 VAL 109 HG23 -0.43 0.01 -0.13 -0.04 0.95 0.35 1xeeA14 ILE 110 H -0.19 0.62 0.28 -0.55 8.25 8.41 1xeeA14 ILE 110 HA -0.07 0.14 0.64 -0.75 4.18 4.14 1xeeA14 ILE 110 HB -0.27 -0.10 -0.07 -0.04 1.89 1.40 1xeeA14 ILE 110 HG12 -0.47 0.06 -0.14 -0.04 1.49 0.90 1xeeA14 ILE 110 HG13 0.35 -0.02 -0.17 -0.04 1.21 1.33 1xeeA14 ILE 110 HG23 -0.45 0.02 -0.28 -0.04 0.93 0.18 1xeeA14 ILE 110 HD13 -0.38 0.00 -0.12 -0.04 0.88 0.34 1xeeA14 ASN 111 H -0.09 0.21 0.11 -0.55 8.53 8.20 1xeeA14 ASN 111 HA -0.23 0.13 0.18 -0.75 4.76 4.09 1xeeA14 ASN 111 HB2 -0.05 -0.04 0.21 -0.04 2.88 2.96 1xeeA14 ASN 111 HB3 -0.10 0.07 0.03 -0.04 2.79 2.75 1xeeA14 ASN 111 HD21 -0.05 -0.02 0.09 -0.04 7.03 7.01 1xeeA14 ASN 111 HD22 -0.10 0.01 -0.01 -0.04 7.74 7.60 1xeeA14 GLY 112 H -0.29 0.63 0.32 -0.55 8.43 8.55 1xeeA14 GLY 112 HA2 -0.09 0.01 0.61 -0.51 4.01 4.04 1xeeA14 GLY 112 HA3 -0.12 0.16 0.19 -0.51 4.01 3.73 1xeeA14 PRO 113 HA -0.00 0.14 0.51 -0.51 4.44 4.57 1xeeA14 PRO 113 HB2 0.03 0.03 0.16 -0.04 2.28 2.46 1xeeA14 PRO 113 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1xeeA14 PRO 113 HG2 0.01 -0.05 0.12 -0.04 2.03 2.06 1xeeA14 PRO 113 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1xeeA14 PRO 113 HD2 -0.01 0.14 0.15 -0.04 3.68 3.92 1xeeA14 PRO 113 HD3 -0.04 0.09 0.24 -0.04 3.65 3.90 1xeeA14 GLY 114 H 0.05 0.02 -0.01 -0.55 8.43 7.95 1xeeA14 GLY 114 HA2 0.08 -0.10 0.25 -0.51 4.01 3.73 1xeeA14 GLY 114 HA3 0.19 0.00 0.30 -0.51 4.01 4.00 1xeeA14 LYS 115 H 0.06 0.05 0.18 -0.55 8.42 8.16 1xeeA14 LYS 115 HA 0.04 0.19 0.77 -0.75 4.32 4.57 1xeeA14 LYS 115 HB2 -0.02 -0.12 0.12 -0.04 1.87 1.80 1xeeA14 LYS 115 HB3 -0.02 0.03 -0.09 -0.04 1.79 1.67 1xeeA14 LYS 115 HG2 0.03 0.12 -0.07 -0.04 1.46 1.50 1xeeA14 LYS 115 HG3 0.03 -0.11 -0.39 -0.04 1.46 0.95 1xeeA14 LYS 115 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 1xeeA14 LYS 115 HD3 0.02 0.03 -0.05 -0.04 1.68 1.65 1xeeA14 LYS 115 HE2 0.02 0.04 -0.06 -0.04 2.99 2.95 1xeeA14 LYS 115 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1xeeA14 THR 116 H -0.18 0.15 0.24 -0.55 8.28 7.94 1xeeA14 THR 116 HA -1.01 0.16 0.26 -0.75 4.39 3.04 1xeeA14 THR 116 HB -0.17 0.24 0.06 -0.04 4.32 4.42 1xeeA14 THR 116 HG23 -0.09 -0.07 -0.13 -0.04 1.22 0.89 1xeeA14 ASN 117 H -0.29 0.17 0.06 -0.55 8.53 7.93 1xeeA14 ASN 117 HA -0.13 0.32 0.70 -0.75 4.76 4.91 1xeeA14 ASN 117 HB2 -0.08 -0.03 0.09 -0.04 2.88 2.81 1xeeA14 ASN 117 HB3 -0.04 0.03 0.20 -0.04 2.79 2.94 1xeeA14 ASN 117 HD21 0.25 0.02 -0.06 -0.04 7.03 7.19 1xeeA14 ASN 117 HD22 0.08 -0.01 -0.01 -0.04 7.74 7.76 1xeeA14 GLU 118 H -0.14 0.02 -0.49 -0.55 8.60 7.45 1xeeA14 GLU 118 HA -0.20 0.18 0.73 -0.75 4.29 4.25 1xeeA14 GLU 118 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.92 1xeeA14 GLU 118 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.99 1xeeA14 GLU 118 HG2 -0.06 0.06 -0.01 -0.04 2.34 2.28 1xeeA14 GLU 118 HG3 -0.09 -0.13 -0.33 -0.04 2.34 1.75 1xeeA14 TYR 119 H -0.05 0.12 0.18 -0.55 8.29 7.98 1xeeA14 TYR 119 HA 0.02 -0.06 0.38 -0.75 4.56 4.15 1xeeA14 TYR 119 HB2 0.04 0.00 0.08 -0.04 3.06 3.14 1xeeA14 TYR 119 HB3 0.10 0.01 -0.06 -0.04 2.98 2.98 1xeeA14 TYR 119 HD2 0.01 -0.03 0.07 -0.04 7.15 7.16 1xeeA14 TYR 119 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 1xeeA14 ALA 120 H 0.20 0.15 0.21 -0.55 8.40 8.41 1xeeA14 ALA 120 HA 0.08 0.10 0.40 -0.75 4.34 4.18 1xeeA14 ALA 120 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 1xeeA14 TYR 121 H 0.16 0.28 0.09 -0.55 8.29 8.27 1xeeA14 TYR 121 HA 0.01 0.14 -0.29 -0.75 4.56 3.67 1xeeA14 TYR 121 HB2 0.05 -0.03 -0.17 -0.04 3.06 2.87 1xeeA14 TYR 121 HB3 0.02 0.05 0.02 -0.04 2.98 3.03 1xeeA14 TYR 121 HD2 -0.02 -0.01 -0.06 -0.04 7.15 7.02 1xeeA14 TYR 121 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.76