============================================================================= 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 -17.730 49.466 31.227 -99.200 -91.000 PHE 29 1.000 -27.139 51.651 23.090 -99.200 -91.000 TYR 41 0.840 -13.328 49.637 12.419 -99.200 -91.000 TYR 42 0.840 -10.028 45.839 18.659 -99.200 -91.000 TYR 45 0.840 -23.431 42.969 14.136 -99.200 -91.000 TYR 64 0.840 -9.605 57.618 20.966 -99.200 -91.000 TYR 67 0.840 -16.628 56.117 18.135 -99.200 -91.000 PHE 68 1.000 -21.347 51.032 23.578 -99.200 -91.000 PHE 69 1.000 -21.968 52.631 15.093 -99.200 -91.000 TYR 78 0.840 -24.405 55.078 25.911 -99.200 -91.000 TYR 89 0.840 0.734 53.464 13.221 -99.200 -91.000 TYR 91 0.840 8.120 53.996 21.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xeeA1 ASN 31 HA 0.01 -0.09 0.19 -0.75 4.76 4.12 1xeeA1 ASN 31 HB2 0.00 0.01 0.03 -0.04 2.88 2.89 1xeeA1 ASN 31 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1xeeA1 ASN 31 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 1xeeA1 ASN 31 HD22 -0.00 0.45 0.06 -0.04 7.74 8.21 1xeeA1 SER 32 H 0.01 0.15 -0.10 -0.55 8.46 7.98 1xeeA1 SER 32 HA 0.02 0.12 0.68 -0.75 4.49 4.56 1xeeA1 SER 32 HB2 0.03 0.09 -0.07 -0.04 3.95 3.96 1xeeA1 SER 32 HB3 0.02 -0.01 0.16 -0.04 3.93 4.05 1xeeA1 GLY 33 H 0.01 -0.01 -0.15 -0.55 8.43 7.73 1xeeA1 GLY 33 HA2 0.02 0.04 -0.02 -0.51 4.01 3.54 1xeeA1 GLY 33 HA3 0.01 0.14 0.70 -0.51 4.01 4.36 1xeeA1 LEU 34 H 0.01 0.06 0.02 -0.55 8.37 7.90 1xeeA1 LEU 34 HA 0.01 0.18 -0.33 -0.75 4.35 3.45 1xeeA1 LEU 34 HB2 0.00 -0.05 0.01 -0.04 1.64 1.57 1xeeA1 LEU 34 HB3 0.00 0.11 -0.08 -0.04 1.64 1.63 1xeeA1 LEU 34 HG 0.01 -0.09 -0.09 -0.04 1.64 1.42 1xeeA1 LEU 34 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1xeeA1 LEU 34 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 1xeeA1 PRO 35 HA -0.01 0.03 0.60 -0.51 4.44 4.54 1xeeA1 PRO 35 HB2 -0.00 0.04 0.20 -0.04 2.28 2.48 1xeeA1 PRO 35 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1xeeA1 PRO 35 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 1xeeA1 PRO 35 HG3 0.01 -0.04 0.01 -0.04 2.03 1.97 1xeeA1 PRO 35 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1xeeA1 PRO 35 HD3 0.01 0.25 0.19 -0.04 3.65 4.06 1xeeA1 THR 36 H -0.03 0.13 0.16 -0.55 8.28 7.99 1xeeA1 THR 36 HA -0.02 0.17 0.75 -0.75 4.39 4.54 1xeeA1 THR 36 HB -0.02 0.11 0.06 -0.04 4.32 4.43 1xeeA1 THR 36 HG23 -0.05 0.05 -0.04 -0.04 1.22 1.13 1xeeA1 THR 37 H -0.04 0.12 0.16 -0.55 8.28 7.97 1xeeA1 THR 37 HA -0.05 0.16 0.29 -0.75 4.39 4.04 1xeeA1 THR 37 HB -0.03 0.18 -0.06 -0.04 4.32 4.36 1xeeA1 THR 37 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.96 1xeeA1 LEU 38 H -0.08 0.99 0.29 -0.55 8.37 9.03 1xeeA1 LEU 38 HA -0.17 -0.01 0.34 -0.75 4.35 3.75 1xeeA1 LEU 38 HB2 -0.13 0.07 0.12 -0.04 1.64 1.66 1xeeA1 LEU 38 HB3 -0.06 0.26 0.11 -0.04 1.64 1.92 1xeeA1 LEU 38 HG -0.08 -0.07 -0.18 -0.04 1.64 1.27 1xeeA1 LEU 38 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1xeeA1 LEU 38 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1xeeA1 GLY 39 H -0.05 0.47 -0.07 -0.55 8.43 8.24 1xeeA1 GLY 39 HA2 -0.04 -0.02 0.23 -0.51 4.01 3.67 1xeeA1 GLY 39 HA3 -0.03 0.18 0.36 -0.51 4.01 4.01 1xeeA1 LYS 40 H -0.05 0.18 -0.29 -0.55 8.42 7.71 1xeeA1 LYS 40 HA -0.04 0.07 0.24 -0.75 4.32 3.84 1xeeA1 LYS 40 HB2 -0.04 -0.03 0.16 -0.04 1.87 1.92 1xeeA1 LYS 40 HB3 -0.04 0.06 0.00 -0.04 1.79 1.77 1xeeA1 LYS 40 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.43 1xeeA1 LYS 40 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1xeeA1 LYS 40 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.60 1xeeA1 LYS 40 HD3 -0.02 0.05 0.02 -0.04 1.68 1.70 1xeeA1 LYS 40 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1xeeA1 LYS 40 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1xeeA1 LEU 41 H -0.09 0.43 0.02 -0.55 8.37 8.18 1xeeA1 LEU 41 HA -0.13 0.07 0.59 -0.75 4.35 4.13 1xeeA1 LEU 41 HB2 -0.12 0.11 0.09 -0.04 1.64 1.67 1xeeA1 LEU 41 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.40 1xeeA1 LEU 41 HG -0.07 0.02 0.02 -0.04 1.64 1.57 1xeeA1 LEU 41 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1xeeA1 LEU 41 HD23 -0.09 0.00 0.04 -0.04 0.89 0.80 1xeeA1 ASP 42 H -0.10 0.76 -0.07 -0.55 8.40 8.44 1xeeA1 ASP 42 HA -0.09 -0.02 0.39 -0.75 4.63 4.16 1xeeA1 ASP 42 HB2 -0.07 0.05 0.03 -0.04 2.71 2.68 1xeeA1 ASP 42 HB3 -0.05 0.11 0.12 -0.04 2.70 2.84 1xeeA1 GLU 43 H -0.06 0.48 -0.07 -0.55 8.60 8.40 1xeeA1 GLU 43 HA -0.05 -0.00 0.44 -0.75 4.29 3.93 1xeeA1 GLU 43 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1xeeA1 GLU 43 HB3 -0.05 0.14 0.12 -0.04 1.99 2.16 1xeeA1 GLU 43 HG2 -0.03 -0.00 -0.06 -0.04 2.34 2.20 1xeeA1 GLU 43 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1xeeA1 ARG 44 H -0.15 0.35 -0.36 -0.55 8.46 7.75 1xeeA1 ARG 44 HA -0.20 0.00 0.40 -0.75 4.34 3.79 1xeeA1 ARG 44 HB2 -0.26 0.13 0.31 -0.04 1.90 2.05 1xeeA1 ARG 44 HB3 -0.53 -0.03 0.09 -0.04 1.80 1.28 1xeeA1 ARG 44 HG2 -0.09 0.33 0.11 -0.04 1.67 1.97 1xeeA1 ARG 44 HG3 -0.08 -0.01 0.02 -0.04 1.67 1.56 1xeeA1 ARG 44 HD2 0.01 0.00 0.00 -0.04 3.22 3.20 1xeeA1 ARG 44 HD3 -0.06 -0.05 -0.06 -0.04 3.22 3.02 1xeeA1 LEU 45 H -0.30 0.74 0.05 -0.55 8.37 8.31 1xeeA1 LEU 45 HA -0.36 -0.02 0.23 -0.75 4.35 3.44 1xeeA1 LEU 45 HB2 -0.12 0.14 0.22 -0.04 1.64 1.84 1xeeA1 LEU 45 HB3 0.03 -0.06 -0.03 -0.04 1.64 1.54 1xeeA1 LEU 45 HG -0.21 0.12 0.03 -0.04 1.64 1.54 1xeeA1 LEU 45 HD13 -0.12 -0.04 -0.15 -0.04 0.93 0.58 1xeeA1 LEU 45 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1xeeA1 ARG 46 H -0.07 0.64 -0.09 -0.55 8.46 8.39 1xeeA1 ARG 46 HA 0.02 -0.01 0.44 -0.75 4.34 4.03 1xeeA1 ARG 46 HB2 -0.03 0.13 0.08 -0.04 1.90 2.04 1xeeA1 ARG 46 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.69 1xeeA1 ARG 46 HG2 0.04 -0.08 -0.00 -0.04 1.67 1.58 1xeeA1 ARG 46 HG3 -0.01 0.29 0.04 -0.04 1.67 1.94 1xeeA1 ARG 46 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1xeeA1 ARG 46 HD3 0.03 0.06 -0.04 -0.04 3.22 3.24 1xeeA1 ASN 47 H -0.05 0.45 -0.11 -0.55 8.53 8.27 1xeeA1 ASN 47 HA 0.02 -0.02 0.68 -0.75 4.76 4.69 1xeeA1 ASN 47 HB2 -0.03 0.25 0.24 -0.04 2.88 3.30 1xeeA1 ASN 47 HB3 0.07 -0.06 -0.01 -0.04 2.79 2.74 1xeeA1 ASN 47 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.97 1xeeA1 ASN 47 HD22 -0.00 -0.09 -0.00 -0.04 7.74 7.61 1xeeA1 TYR 48 H 0.06 0.67 -0.06 -0.55 8.29 8.40 1xeeA1 TYR 48 HA -0.02 0.01 0.40 -0.75 4.56 4.19 1xeeA1 TYR 48 HB2 -0.01 0.27 0.12 -0.04 3.06 3.40 1xeeA1 TYR 48 HB3 -0.02 -0.06 -0.07 -0.04 2.98 2.79 1xeeA1 TYR 48 HD2 0.02 -0.04 -0.08 -0.04 7.15 7.01 1xeeA1 TYR 48 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1xeeA1 LEU 49 H -0.03 0.38 -0.37 -0.55 8.37 7.81 1xeeA1 LEU 49 HA -0.27 -0.01 0.39 -0.75 4.35 3.71 1xeeA1 LEU 49 HB2 -0.08 0.28 0.17 -0.04 1.64 1.96 1xeeA1 LEU 49 HB3 -0.15 -0.15 0.08 -0.04 1.64 1.38 1xeeA1 LEU 49 HG -0.32 0.23 0.08 -0.04 1.64 1.59 1xeeA1 LEU 49 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.77 1xeeA1 LEU 49 HD23 -1.54 -0.03 -0.08 -0.04 0.89 -0.80 1xeeA1 LYS 50 H 0.00 0.31 -0.23 -0.55 8.42 7.95 1xeeA1 LYS 50 HA -0.00 0.07 0.38 -0.75 4.32 4.02 1xeeA1 LYS 50 HB2 0.02 0.13 0.16 -0.04 1.87 2.14 1xeeA1 LYS 50 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 1xeeA1 LYS 50 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1xeeA1 LYS 50 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 1xeeA1 LYS 50 HD2 -0.00 -0.09 0.11 -0.04 1.69 1.67 1xeeA1 LYS 50 HD3 0.01 0.02 0.14 -0.04 1.68 1.81 1xeeA1 LYS 50 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1xeeA1 LYS 50 HE3 0.01 -0.11 -0.04 -0.04 2.99 2.81 1xeeA1 LYS 51 H 0.03 0.42 -0.09 -0.55 8.42 8.22 1xeeA1 LYS 51 HA 0.01 0.10 0.87 -0.75 4.32 4.55 1xeeA1 LYS 51 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1xeeA1 LYS 51 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 1xeeA1 LYS 51 HG2 0.06 0.10 0.09 -0.04 1.46 1.67 1xeeA1 LYS 51 HG3 -0.04 0.00 -0.22 -0.04 1.46 1.16 1xeeA1 LYS 51 HD2 0.11 -0.00 -0.14 -0.04 1.69 1.61 1xeeA1 LYS 51 HD3 0.09 -0.05 -0.09 -0.04 1.68 1.59 1xeeA1 LYS 51 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xeeA1 LYS 51 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1xeeA1 GLY 52 H 0.00 0.29 -0.23 -0.55 8.43 7.95 1xeeA1 GLY 52 HA2 0.02 0.13 0.65 -0.51 4.01 4.29 1xeeA1 GLY 52 HA3 0.07 -0.02 0.28 -0.51 4.01 3.83 1xeeA1 THR 53 H -0.00 0.73 0.14 -0.55 8.28 8.60 1xeeA1 THR 53 HA 0.05 0.14 0.54 -0.75 4.39 4.37 1xeeA1 THR 53 HB 0.15 0.13 -0.11 -0.04 4.32 4.45 1xeeA1 THR 53 HG23 -0.05 -0.01 -0.21 -0.04 1.22 0.91 1xeeA1 LYS 54 H 0.01 -0.09 0.19 -0.55 8.42 7.98 1xeeA1 LYS 54 HA -0.00 0.26 0.06 -0.75 4.32 3.88 1xeeA1 LYS 54 HB2 0.00 -0.00 0.01 -0.04 1.87 1.84 1xeeA1 LYS 54 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 1xeeA1 LYS 54 HG2 0.00 0.16 -0.26 -0.04 1.46 1.33 1xeeA1 LYS 54 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.23 1xeeA1 LYS 54 HD2 0.00 0.03 -0.05 -0.04 1.69 1.64 1xeeA1 LYS 54 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1xeeA1 LYS 54 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xeeA1 LYS 54 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1xeeA1 ASN 55 H -0.02 0.03 -0.02 -0.55 8.53 7.97 1xeeA1 ASN 55 HA -0.07 0.19 0.78 -0.75 4.76 4.91 1xeeA1 ASN 55 HB2 -0.11 0.01 0.03 -0.04 2.88 2.77 1xeeA1 ASN 55 HB3 -0.18 0.00 0.17 -0.04 2.79 2.75 1xeeA1 ASN 55 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.95 1xeeA1 ASN 55 HD22 -0.04 0.03 -0.03 -0.04 7.74 7.67 1xeeA1 SER 56 H 0.00 0.24 -0.17 -0.55 8.46 7.99 1xeeA1 SER 56 HA 0.26 0.07 0.62 -0.75 4.49 4.69 1xeeA1 SER 56 HB2 0.03 0.02 -0.08 -0.04 3.95 3.88 1xeeA1 SER 56 HB3 0.04 0.07 0.01 -0.04 3.93 4.00 1xeeA1 ALA 57 H -0.02 0.09 -0.27 -0.55 8.40 7.65 1xeeA1 ALA 57 HA 0.03 0.20 0.42 -0.75 4.34 4.24 1xeeA1 ALA 57 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1xeeA1 GLN 58 H -0.21 0.31 -0.61 -0.55 8.47 7.41 1xeeA1 GLN 58 HA -0.13 0.10 0.58 -0.75 4.36 4.16 1xeeA1 GLN 58 HB2 -0.24 -0.06 0.10 -0.04 2.15 1.91 1xeeA1 GLN 58 HB3 -0.68 0.17 0.07 -0.04 2.02 1.54 1xeeA1 GLN 58 HG2 -0.23 -0.00 0.02 -0.04 2.40 2.14 1xeeA1 GLN 58 HG3 -0.30 -0.12 -0.02 -0.04 2.39 1.91 1xeeA1 GLN 58 HE21 -0.10 -0.01 0.03 -0.04 6.97 6.84 1xeeA1 GLN 58 HE22 -0.06 0.02 0.03 -0.04 7.69 7.65 1xeeA1 PHE 59 H -0.09 0.36 -0.24 -0.55 8.34 7.81 1xeeA1 PHE 59 HA 0.08 -0.02 0.67 -0.75 4.62 4.59 1xeeA1 PHE 59 HB2 0.02 0.15 0.09 -0.04 3.15 3.37 1xeeA1 PHE 59 HB3 0.15 -0.01 -0.06 -0.04 3.06 3.09 1xeeA1 PHE 59 HD2 -0.05 0.05 -0.16 -0.04 7.28 7.09 1xeeA1 PHE 59 HE2 -0.21 -0.04 -0.14 -0.04 7.38 6.96 1xeeA1 PHE 59 HZ -0.42 -0.00 -0.11 -0.04 7.32 6.75 1xeeA1 GLU 60 H 0.26 0.43 0.38 -0.55 8.60 9.12 1xeeA1 GLU 60 HA 0.19 0.19 0.96 -0.75 4.29 4.88 1xeeA1 GLU 60 HB2 0.16 0.01 0.08 -0.04 2.09 2.31 1xeeA1 GLU 60 HB3 0.17 -0.00 -0.04 -0.04 1.99 2.08 1xeeA1 GLU 60 HG2 0.22 0.04 -0.16 -0.04 2.34 2.39 1xeeA1 GLU 60 HG3 0.46 -0.09 -0.10 -0.04 2.34 2.56 1xeeA1 LYS 61 H 0.26 0.53 0.36 -0.55 8.42 9.01 1xeeA1 LYS 61 HA -0.03 0.13 1.09 -0.75 4.32 4.76 1xeeA1 LYS 61 HB2 -0.47 0.02 -0.06 -0.04 1.87 1.32 1xeeA1 LYS 61 HB3 -0.28 -0.03 -0.27 -0.04 1.79 1.17 1xeeA1 LYS 61 HG2 0.04 0.01 -0.04 -0.04 1.46 1.43 1xeeA1 LYS 61 HG3 0.14 -0.03 -0.32 -0.04 1.46 1.21 1xeeA1 LYS 61 HD2 -0.56 0.01 -0.11 -0.04 1.69 0.99 1xeeA1 LYS 61 HD3 -0.43 -0.00 -0.17 -0.04 1.68 1.04 1xeeA1 LYS 61 HE2 -0.26 0.01 -0.10 -0.04 2.99 2.60 1xeeA1 LYS 61 HE3 -0.70 -0.01 -0.13 -0.04 2.99 2.12 1xeeA1 MET 62 H -0.10 0.66 0.41 -0.55 8.47 8.89 1xeeA1 MET 62 HA -0.01 0.30 1.29 -0.75 4.52 5.35 1xeeA1 MET 62 HB2 -0.63 -0.01 -0.21 -0.04 2.15 1.26 1xeeA1 MET 62 HB3 -0.45 -0.01 -0.19 -0.04 2.03 1.35 1xeeA1 MET 62 HG2 -0.07 0.03 -0.06 -0.04 2.63 2.50 1xeeA1 MET 62 HG3 -0.16 -0.06 -0.10 -0.04 2.56 2.20 1xeeA1 MET 62 HE3 -0.06 -0.00 -0.10 -0.04 2.10 1.90 1xeeA1 VAL 63 H -0.02 0.80 0.42 -0.55 8.24 8.88 1xeeA1 VAL 63 HA -0.16 0.31 0.99 -0.75 4.13 4.51 1xeeA1 VAL 63 HB 0.32 -0.03 0.14 -0.04 2.12 2.51 1xeeA1 VAL 63 HG13 -0.34 -0.00 -0.25 -0.04 0.97 0.34 1xeeA1 VAL 63 HG23 -0.09 -0.01 -0.16 -0.04 0.95 0.64 1xeeA1 ILE 64 H -0.11 0.83 0.42 -0.55 8.25 8.85 1xeeA1 ILE 64 HA -0.13 0.10 0.68 -0.75 4.18 4.07 1xeeA1 ILE 64 HB 0.18 -0.06 0.11 -0.04 1.89 2.07 1xeeA1 ILE 64 HG12 -0.17 0.00 -0.16 -0.04 1.49 1.12 1xeeA1 ILE 64 HG13 -0.12 0.07 -0.09 -0.04 1.21 1.03 1xeeA1 ILE 64 HG23 -0.04 -0.00 -0.23 -0.04 0.93 0.61 1xeeA1 ILE 64 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.57 1xeeA1 LEU 65 H -0.06 0.63 0.42 -0.55 8.37 8.80 1xeeA1 LEU 65 HA 0.10 0.45 1.10 -0.75 4.35 5.24 1xeeA1 LEU 65 HB2 0.13 -0.04 0.28 -0.04 1.64 1.96 1xeeA1 LEU 65 HB3 0.26 0.06 0.08 -0.04 1.64 2.01 1xeeA1 LEU 65 HG 0.20 -0.00 -0.08 -0.04 1.64 1.71 1xeeA1 LEU 65 HD13 0.39 -0.02 -0.01 -0.04 0.93 1.25 1xeeA1 LEU 65 HD23 0.21 0.03 0.05 -0.04 0.89 1.14 1xeeA1 THR 66 H 0.13 0.62 0.28 -0.55 8.28 8.76 1xeeA1 THR 66 HA 0.15 0.09 0.85 -0.75 4.39 4.72 1xeeA1 THR 66 HB 0.11 -0.08 -0.23 -0.04 4.32 4.07 1xeeA1 THR 66 HG23 0.14 -0.03 -0.46 -0.04 1.22 0.83 1xeeA1 GLU 67 H 0.04 0.10 0.05 -0.55 8.60 8.25 1xeeA1 GLU 67 HA -0.08 0.16 0.22 -0.75 4.29 3.83 1xeeA1 GLU 67 HB2 0.01 -0.11 0.16 -0.04 2.09 2.11 1xeeA1 GLU 67 HB3 -0.02 -0.01 0.16 -0.04 1.99 2.09 1xeeA1 GLU 67 HG2 -0.02 0.03 0.14 -0.04 2.34 2.45 1xeeA1 GLU 67 HG3 0.01 0.06 0.14 -0.04 2.34 2.51 1xeeA1 ASN 68 H -0.15 0.59 -0.14 -0.55 8.53 8.29 1xeeA1 ASN 68 HA -0.37 -0.07 0.08 -0.75 4.76 3.65 1xeeA1 ASN 68 HB2 -0.06 0.26 -0.84 -0.04 2.88 2.20 1xeeA1 ASN 68 HB3 -0.12 -0.00 0.02 -0.04 2.79 2.65 1xeeA1 ASN 68 HD21 0.00 0.36 -0.02 -0.04 7.03 7.33 1xeeA1 ASN 68 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 1xeeA1 LYS 69 H -0.11 0.25 0.30 -0.55 8.42 8.30 1xeeA1 LYS 69 HA -0.13 0.22 0.65 -0.75 4.32 4.30 1xeeA1 LYS 69 HB2 -0.12 -0.08 -0.10 -0.04 1.87 1.53 1xeeA1 LYS 69 HB3 -0.09 -0.03 0.18 -0.04 1.79 1.81 1xeeA1 LYS 69 HG2 -0.35 0.18 -0.25 -0.04 1.46 1.00 1xeeA1 LYS 69 HG3 -0.07 -0.07 -0.04 -0.04 1.46 1.25 1xeeA1 LYS 69 HD2 -0.06 -0.07 0.05 -0.04 1.69 1.56 1xeeA1 LYS 69 HD3 -0.09 0.06 0.13 -0.04 1.68 1.74 1xeeA1 LYS 69 HE2 -0.02 -0.09 0.05 -0.04 2.99 2.90 1xeeA1 LYS 69 HE3 -0.04 -0.05 0.06 -0.04 2.99 2.91 1xeeA1 GLY 70 H -0.05 0.54 -0.02 -0.55 8.43 8.36 1xeeA1 GLY 70 HA2 -0.33 0.03 0.75 -0.51 4.01 3.95 1xeeA1 GLY 70 HA3 -0.00 -0.04 0.32 -0.51 4.01 3.78 1xeeA1 TYR 71 H -0.50 0.24 0.21 -0.55 8.29 7.69 1xeeA1 TYR 71 HA -0.17 0.23 0.89 -0.75 4.56 4.75 1xeeA1 TYR 71 HB2 -0.12 0.04 -0.08 -0.04 3.06 2.86 1xeeA1 TYR 71 HB3 -0.18 -0.01 0.18 -0.04 2.98 2.94 1xeeA1 TYR 71 HD2 -0.04 0.00 -0.07 -0.04 7.15 7.00 1xeeA1 TYR 71 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 1xeeA1 TYR 72 H -0.24 0.72 0.26 -0.55 8.29 8.49 1xeeA1 TYR 72 HA -0.06 0.17 1.03 -0.75 4.56 4.95 1xeeA1 TYR 72 HB2 -0.11 -0.08 0.10 -0.04 3.06 2.93 1xeeA1 TYR 72 HB3 -0.06 0.02 -0.06 -0.04 2.98 2.83 1xeeA1 TYR 72 HD2 -0.04 0.08 -0.13 -0.04 7.15 7.02 1xeeA1 TYR 72 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.69 1xeeA1 THR 73 H -0.01 0.22 0.18 -0.55 8.28 8.12 1xeeA1 THR 73 HA -0.17 0.22 0.79 -0.75 4.39 4.48 1xeeA1 THR 73 HB -0.03 -0.01 0.10 -0.04 4.32 4.33 1xeeA1 THR 73 HG23 -0.23 -0.00 -0.15 -0.04 1.22 0.79 1xeeA1 VAL 74 H -0.14 0.77 0.38 -0.55 8.24 8.70 1xeeA1 VAL 74 HA 0.00 0.12 0.88 -0.75 4.13 4.38 1xeeA1 VAL 74 HB -0.06 0.01 0.01 -0.04 2.12 2.05 1xeeA1 VAL 74 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 1xeeA1 VAL 74 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 1xeeA1 TYR 75 H 0.19 0.15 0.06 -0.55 8.29 8.14 1xeeA1 TYR 75 HA 0.05 0.14 1.06 -0.75 4.56 5.05 1xeeA1 TYR 75 HB2 0.02 -0.00 0.25 -0.04 3.06 3.28 1xeeA1 TYR 75 HB3 0.03 -0.09 0.31 -0.04 2.98 3.20 1xeeA1 TYR 75 HD2 0.03 0.08 -0.00 -0.04 7.15 7.21 1xeeA1 TYR 75 HE2 0.01 0.01 -0.06 -0.04 6.85 6.76 1xeeA1 LEU 76 H 0.13 0.16 0.10 -0.55 8.37 8.21 1xeeA1 LEU 76 HA 0.10 0.07 0.26 -0.75 4.35 4.01 1xeeA1 LEU 76 HB2 0.19 0.10 -0.30 -0.04 1.64 1.59 1xeeA1 LEU 76 HB3 0.15 0.06 -0.06 -0.04 1.64 1.75 1xeeA1 LEU 76 HG 0.14 -0.10 -0.22 -0.04 1.64 1.42 1xeeA1 LEU 76 HD13 0.28 -0.01 -0.20 -0.04 0.93 0.96 1xeeA1 LEU 76 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1xeeA1 ASN 77 H 0.20 0.05 0.05 -0.55 8.53 8.28 1xeeA1 ASN 77 HA 0.07 0.12 0.14 -0.75 4.76 4.34 1xeeA1 ASN 77 HB2 0.10 0.02 0.17 -0.04 2.88 3.12 1xeeA1 ASN 77 HB3 0.05 -0.07 0.23 -0.04 2.79 2.95 1xeeA1 ASN 77 HD21 0.03 0.06 0.14 -0.04 7.03 7.22 1xeeA1 ASN 77 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 1xeeA1 THR 78 H 0.09 0.15 -0.30 -0.55 8.28 7.68 1xeeA1 THR 78 HA 0.02 0.16 0.13 -0.75 4.39 3.95 1xeeA1 THR 78 HB 0.01 0.10 0.04 -0.04 4.32 4.42 1xeeA1 THR 78 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1xeeA1 PRO 79 HA 0.02 0.09 0.57 -0.51 4.44 4.61 1xeeA1 PRO 79 HB2 0.01 0.02 -0.11 -0.04 2.28 2.16 1xeeA1 PRO 79 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1xeeA1 PRO 79 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 1xeeA1 PRO 79 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1xeeA1 PRO 79 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 1xeeA1 PRO 79 HD3 0.01 0.20 0.18 -0.04 3.65 4.01 1xeeA1 LEU 80 H 0.01 0.11 0.12 -0.55 8.37 8.06 1xeeA1 LEU 80 HA 0.03 0.02 0.38 -0.75 4.35 4.03 1xeeA1 LEU 80 HB2 0.00 0.06 0.06 -0.04 1.64 1.73 1xeeA1 LEU 80 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 1xeeA1 LEU 80 HG 0.00 0.09 -0.23 -0.04 1.64 1.46 1xeeA1 LEU 80 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1xeeA1 LEU 80 HD23 -0.03 -0.00 -0.29 -0.04 0.89 0.52 1xeeA1 ALA 81 H 0.03 0.12 0.19 -0.55 8.40 8.19 1xeeA1 ALA 81 HA 0.01 0.13 0.41 -0.75 4.34 4.14 1xeeA1 ALA 81 HB3 0.02 -0.00 0.06 -0.04 1.41 1.44 1xeeA1 GLU 82 H 0.01 0.17 0.20 -0.55 8.60 8.43 1xeeA1 GLU 82 HA 0.00 0.13 -0.12 -0.75 4.29 3.55 1xeeA1 GLU 82 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 1xeeA1 GLU 82 HB3 0.00 0.05 -0.01 -0.04 1.99 2.00 1xeeA1 GLU 82 HG2 0.00 -0.07 0.17 -0.04 2.34 2.40 1xeeA1 GLU 82 HG3 0.00 0.04 0.05 -0.04 2.34 2.40 1xeeA1 ASP 83 H 0.01 0.02 -0.07 -0.55 8.40 7.82 1xeeA1 ASP 83 HA 0.01 0.12 0.46 -0.75 4.63 4.46 1xeeA1 ASP 83 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1xeeA1 ASP 83 HB3 0.01 0.07 0.08 -0.04 2.70 2.83 1xeeA1 ARG 84 H 0.01 0.22 -0.20 -0.55 8.46 7.93 1xeeA1 ARG 84 HA 0.02 0.08 0.16 -0.75 4.34 3.84 1xeeA1 ARG 84 HB2 0.02 0.12 0.11 -0.04 1.90 2.11 1xeeA1 ARG 84 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 1xeeA1 ARG 84 HG2 0.04 0.05 -0.00 -0.04 1.67 1.72 1xeeA1 ARG 84 HG3 0.03 -0.09 0.00 -0.04 1.67 1.57 1xeeA1 ARG 84 HD2 0.04 -0.08 0.06 -0.04 3.22 3.20 1xeeA1 ARG 84 HD3 0.05 0.04 0.03 -0.04 3.22 3.30 1xeeA1 LYS 85 H 0.00 0.32 -0.33 -0.55 8.42 7.86 1xeeA1 LYS 85 HA -0.02 -0.04 0.04 -0.75 4.32 3.54 1xeeA1 LYS 85 HB2 -0.02 -0.10 0.06 -0.04 1.87 1.78 1xeeA1 LYS 85 HB3 -0.01 0.10 -0.14 -0.04 1.79 1.70 1xeeA1 LYS 85 HG2 -0.00 0.25 0.05 -0.04 1.46 1.72 1xeeA1 LYS 85 HG3 -0.01 -0.01 -0.21 -0.04 1.46 1.19 1xeeA1 LYS 85 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 1xeeA1 LYS 85 HD3 -0.00 0.06 -0.15 -0.04 1.68 1.55 1xeeA1 LYS 85 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1xeeA1 LYS 85 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1xeeA1 ASN 86 H -0.00 0.37 -0.30 -0.55 8.53 8.05 1xeeA1 ASN 86 HA -0.01 0.04 0.36 -0.75 4.76 4.40 1xeeA1 ASN 86 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.91 1xeeA1 ASN 86 HB3 0.00 0.15 0.19 -0.04 2.79 3.10 1xeeA1 ASN 86 HD21 0.00 0.04 0.04 -0.04 7.03 7.08 1xeeA1 ASN 86 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 1xeeA1 VAL 87 H -0.01 0.33 -0.53 -0.55 8.24 7.47 1xeeA1 VAL 87 HA 0.01 0.04 -0.27 -0.75 4.13 3.15 1xeeA1 VAL 87 HB 0.01 0.17 0.14 -0.04 2.12 2.39 1xeeA1 VAL 87 HG13 0.04 0.00 -0.21 -0.04 0.97 0.77 1xeeA1 VAL 87 HG23 0.02 0.09 -0.07 -0.04 0.95 0.95 1xeeA1 GLU 88 H 0.01 0.12 0.14 -0.55 8.60 8.32 1xeeA1 GLU 88 HA -0.03 0.01 0.21 -0.75 4.29 3.72 1xeeA1 GLU 88 HB2 -0.01 0.14 -0.05 -0.04 2.09 2.14 1xeeA1 GLU 88 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.90 1xeeA1 GLU 88 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 1xeeA1 GLU 88 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.23 1xeeA1 LEU 89 H -0.05 0.66 0.25 -0.55 8.37 8.69 1xeeA1 LEU 89 HA 0.00 0.05 0.61 -0.75 4.35 4.25 1xeeA1 LEU 89 HB2 -0.07 0.06 0.24 -0.04 1.64 1.82 1xeeA1 LEU 89 HB3 -0.14 -0.01 0.12 -0.04 1.64 1.57 1xeeA1 LEU 89 HG -0.17 -0.01 -0.04 -0.04 1.64 1.38 1xeeA1 LEU 89 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.54 1xeeA1 LEU 89 HD23 -0.73 -0.01 -0.07 -0.04 0.89 0.03 1xeeA1 LEU 90 H 0.17 0.17 0.12 -0.55 8.37 8.28 1xeeA1 LEU 90 HA 0.05 0.14 0.44 -0.75 4.35 4.22 1xeeA1 LEU 90 HB2 0.10 -0.01 0.10 -0.04 1.64 1.78 1xeeA1 LEU 90 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 1xeeA1 LEU 90 HG 0.16 -0.00 0.11 -0.04 1.64 1.86 1xeeA1 LEU 90 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1xeeA1 LEU 90 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 1xeeA1 GLY 91 H 0.04 0.41 -0.67 -0.55 8.43 7.66 1xeeA1 GLY 91 HA2 0.03 0.07 0.53 -0.51 4.01 4.13 1xeeA1 GLY 91 HA3 0.04 0.03 -0.25 -0.51 4.01 3.32 1xeeA1 LYS 92 H 0.03 0.17 0.12 -0.55 8.42 8.19 1xeeA1 LYS 92 HA 0.01 0.07 0.47 -0.75 4.32 4.12 1xeeA1 LYS 92 HB2 0.04 0.05 -0.02 -0.04 1.87 1.90 1xeeA1 LYS 92 HB3 0.03 0.02 -0.25 -0.04 1.79 1.55 1xeeA1 LYS 92 HG2 0.02 -0.03 -0.29 -0.04 1.46 1.12 1xeeA1 LYS 92 HG3 0.02 -0.09 -0.00 -0.04 1.46 1.34 1xeeA1 LYS 92 HD2 0.03 -0.05 -0.17 -0.04 1.69 1.46 1xeeA1 LYS 92 HD3 0.02 0.25 0.03 -0.04 1.68 1.94 1xeeA1 LYS 92 HE2 0.03 0.10 0.08 -0.04 2.99 3.16 1xeeA1 LYS 92 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1xeeA1 MET 93 H 0.02 0.13 0.02 -0.55 8.47 8.09 1xeeA1 MET 93 HA 0.03 0.06 0.21 -0.75 4.52 4.06 1xeeA1 MET 93 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 1xeeA1 MET 93 HB3 0.02 -0.01 -0.01 -0.04 2.03 1.99 1xeeA1 MET 93 HG2 -0.04 0.02 -0.27 -0.04 2.63 2.30 1xeeA1 MET 93 HG3 -0.05 -0.03 -0.11 -0.04 2.56 2.33 1xeeA1 MET 93 HE3 0.08 -0.01 -0.27 -0.04 2.10 1.86 1xeeA1 TYR 94 H 0.14 0.56 0.38 -0.55 8.29 8.82 1xeeA1 TYR 94 HA -0.02 -0.06 0.68 -0.75 4.56 4.41 1xeeA1 TYR 94 HB2 0.00 0.07 -0.21 -0.04 3.06 2.88 1xeeA1 TYR 94 HB3 -0.01 0.21 -0.11 -0.04 2.98 3.03 1xeeA1 TYR 94 HD2 0.01 -0.20 -0.17 -0.04 7.15 6.75 1xeeA1 TYR 94 HE2 0.04 0.04 -0.15 -0.04 6.85 6.74 1xeeA1 LYS 95 H -0.10 0.48 0.14 -0.55 8.42 8.38 1xeeA1 LYS 95 HA -0.41 0.15 0.83 -0.75 4.32 4.14 1xeeA1 LYS 95 HB2 -0.60 -0.03 0.01 -0.04 1.87 1.22 1xeeA1 LYS 95 HB3 -1.01 0.01 -0.02 -0.04 1.79 0.73 1xeeA1 LYS 95 HG2 -0.49 0.03 -0.09 -0.04 1.46 0.86 1xeeA1 LYS 95 HG3 -1.37 -0.01 -0.44 -0.04 1.46 -0.40 1xeeA1 LYS 95 HD2 -0.25 -0.02 -0.10 -0.04 1.69 1.28 1xeeA1 LYS 95 HD3 -0.12 -0.00 -0.08 -0.04 1.68 1.43 1xeeA1 LYS 95 HE2 -0.18 0.01 -0.07 -0.04 2.99 2.71 1xeeA1 LYS 95 HE3 -0.28 0.01 -0.09 -0.04 2.99 2.59 1xeeA1 THR 96 H -0.27 0.92 0.33 -0.55 8.28 8.71 1xeeA1 THR 96 HA -0.36 0.19 0.86 -0.75 4.39 4.32 1xeeA1 THR 96 HB -0.10 -0.01 0.13 -0.04 4.32 4.31 1xeeA1 THR 96 HG23 -0.64 -0.02 -0.30 -0.04 1.22 0.22 1xeeA1 TYR 97 H -0.30 0.72 0.25 -0.55 8.29 8.41 1xeeA1 TYR 97 HA -0.16 0.20 0.53 -0.75 4.56 4.38 1xeeA1 TYR 97 HB2 -0.05 -0.05 0.21 -0.04 3.06 3.13 1xeeA1 TYR 97 HB3 -0.38 -0.04 0.05 -0.04 2.98 2.58 1xeeA1 TYR 97 HD2 -0.05 0.05 -0.03 -0.04 7.15 7.08 1xeeA1 TYR 97 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 1xeeA1 PHE 98 H 0.16 0.85 0.46 -0.55 8.34 9.25 1xeeA1 PHE 98 HA -0.04 0.17 1.07 -0.75 4.62 5.06 1xeeA1 PHE 98 HB2 -0.29 -0.03 0.13 -0.04 3.15 2.92 1xeeA1 PHE 98 HB3 -0.61 0.00 -0.04 -0.04 3.06 2.37 1xeeA1 PHE 98 HD2 -0.12 0.10 -0.17 -0.04 7.28 7.06 1xeeA1 PHE 98 HE2 -0.07 -0.00 -0.17 -0.04 7.38 7.10 1xeeA1 PHE 98 HZ -0.04 0.01 -0.12 -0.04 7.32 7.13 1xeeA1 PHE 99 H 0.34 0.90 0.46 -0.55 8.34 9.49 1xeeA1 PHE 99 HA 0.21 0.12 0.94 -0.75 4.62 5.13 1xeeA1 PHE 99 HB2 0.07 -0.04 0.18 -0.04 3.15 3.32 1xeeA1 PHE 99 HB3 0.09 0.20 0.11 -0.04 3.06 3.42 1xeeA1 PHE 99 HD2 0.02 -0.06 -0.18 -0.04 7.28 7.01 1xeeA1 PHE 99 HE2 -0.00 0.01 -0.20 -0.04 7.38 7.15 1xeeA1 PHE 99 HZ -0.05 0.02 -0.11 -0.04 7.32 7.14 1xeeA1 LYS 100 H 0.25 0.15 0.22 -0.55 8.42 8.49 1xeeA1 LYS 100 HA 0.14 0.14 0.81 -0.75 4.32 4.65 1xeeA1 LYS 100 HB2 0.06 -0.08 -0.04 -0.04 1.87 1.77 1xeeA1 LYS 100 HB3 -0.06 0.14 0.06 -0.04 1.79 1.88 1xeeA1 LYS 100 HG2 -0.16 0.01 -0.11 -0.04 1.46 1.16 1xeeA1 LYS 100 HG3 0.14 -0.02 0.07 -0.04 1.46 1.60 1xeeA1 LYS 100 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1xeeA1 LYS 100 HD3 -0.17 0.03 -0.03 -0.04 1.68 1.47 1xeeA1 LYS 100 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 1xeeA1 LYS 100 HE3 0.06 0.01 -0.06 -0.04 2.99 2.95 1xeeA1 LYS 101 H 0.02 0.82 0.30 -0.55 8.42 9.01 1xeeA1 LYS 101 HA 0.10 -0.02 0.49 -0.75 4.32 4.14 1xeeA1 LYS 101 HB2 0.06 0.05 0.03 -0.04 1.87 1.97 1xeeA1 LYS 101 HB3 0.02 0.04 0.24 -0.04 1.79 2.04 1xeeA1 LYS 101 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 1xeeA1 LYS 101 HG3 0.04 0.01 -0.05 -0.04 1.46 1.41 1xeeA1 LYS 101 HD2 0.09 -0.04 0.05 -0.04 1.69 1.74 1xeeA1 LYS 101 HD3 0.07 0.02 0.02 -0.04 1.68 1.76 1xeeA1 LYS 101 HE2 0.03 0.02 0.00 -0.04 2.99 2.99 1xeeA1 LYS 101 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1xeeA1 GLY 102 H 0.09 0.41 0.50 -0.55 8.43 8.89 1xeeA1 GLY 102 HA2 0.05 -0.01 0.18 -0.51 4.01 3.72 1xeeA1 GLY 102 HA3 0.04 0.16 0.52 -0.51 4.01 4.22 1xeeA1 GLU 103 H 0.10 0.41 0.10 -0.55 8.60 8.66 1xeeA1 GLU 103 HA 0.08 0.16 0.89 -0.75 4.29 4.66 1xeeA1 GLU 103 HB2 0.09 -0.04 0.11 -0.04 2.09 2.21 1xeeA1 GLU 103 HB3 0.07 0.06 -0.05 -0.04 1.99 2.02 1xeeA1 GLU 103 HG2 0.11 0.01 0.01 -0.04 2.34 2.43 1xeeA1 GLU 103 HG3 0.18 -0.05 -0.01 -0.04 2.34 2.42 1xeeA1 SER 104 H 0.10 0.18 0.16 -0.55 8.46 8.36 1xeeA1 SER 104 HA 0.26 0.12 0.48 -0.75 4.49 4.60 1xeeA1 SER 104 HB2 0.03 0.03 -0.06 -0.04 3.95 3.91 1xeeA1 SER 104 HB3 0.06 0.02 0.18 -0.04 3.93 4.14 1xeeA1 LYS 105 H 0.50 0.29 -0.21 -0.55 8.42 8.45 1xeeA1 LYS 105 HA 0.14 0.15 0.49 -0.75 4.32 4.34 1xeeA1 LYS 105 HB2 0.08 0.04 -0.32 -0.04 1.87 1.64 1xeeA1 LYS 105 HB3 0.08 -0.04 -0.03 -0.04 1.79 1.76 1xeeA1 LYS 105 HG2 0.03 0.02 -0.12 -0.04 1.46 1.35 1xeeA1 LYS 105 HG3 0.02 0.00 -0.42 -0.04 1.46 1.02 1xeeA1 LYS 105 HD2 0.00 0.06 -0.12 -0.04 1.69 1.58 1xeeA1 LYS 105 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.54 1xeeA1 LYS 105 HE2 0.05 0.02 -0.09 -0.04 2.99 2.92 1xeeA1 LYS 105 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.91 1xeeA1 SER 106 H -0.09 0.19 -0.01 -0.55 8.46 8.02 1xeeA1 SER 106 HA -0.63 0.22 0.63 -0.75 4.49 3.96 1xeeA1 SER 106 HB2 -0.23 0.03 0.15 -0.04 3.95 3.86 1xeeA1 SER 106 HB3 -0.16 -0.00 0.10 -0.04 3.93 3.82 1xeeA1 SER 107 H -0.02 0.57 -0.16 -0.55 8.46 8.30 1xeeA1 SER 107 HA 0.03 0.11 0.56 -0.75 4.49 4.44 1xeeA1 SER 107 HB2 0.10 -0.01 0.13 -0.04 3.95 4.13 1xeeA1 SER 107 HB3 0.06 -0.05 0.05 -0.04 3.93 3.95 1xeeA1 TYR 108 H 0.14 0.23 -0.12 -0.55 8.29 7.99 1xeeA1 TYR 108 HA 0.04 0.23 0.84 -0.75 4.56 4.91 1xeeA1 TYR 108 HB2 0.22 -0.03 -0.14 -0.04 3.06 3.08 1xeeA1 TYR 108 HB3 -0.11 -0.09 0.05 -0.04 2.98 2.79 1xeeA1 TYR 108 HD2 -0.15 -0.04 -0.25 -0.04 7.15 6.67 1xeeA1 TYR 108 HE2 -0.17 0.00 -0.13 -0.04 6.85 6.50 1xeeA1 VAL 109 H -0.28 0.24 0.15 -0.55 8.24 7.80 1xeeA1 VAL 109 HA 0.13 0.29 1.06 -0.75 4.13 4.86 1xeeA1 VAL 109 HB -0.08 -0.02 -0.01 -0.04 2.12 1.97 1xeeA1 VAL 109 HG13 0.16 0.00 -0.17 -0.04 0.97 0.93 1xeeA1 VAL 109 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 1xeeA1 ILE 110 H 0.13 0.72 0.34 -0.55 8.25 8.89 1xeeA1 ILE 110 HA 0.01 0.12 0.55 -0.75 4.18 4.12 1xeeA1 ILE 110 HB 0.41 -0.04 0.09 -0.04 1.89 2.30 1xeeA1 ILE 110 HG12 0.12 0.09 0.06 -0.04 1.49 1.73 1xeeA1 ILE 110 HG13 0.35 -0.05 -0.27 -0.04 1.21 1.20 1xeeA1 ILE 110 HG23 0.22 -0.00 -0.21 -0.04 0.93 0.90 1xeeA1 ILE 110 HD13 0.19 0.01 -0.13 -0.04 0.88 0.90 1xeeA1 ASN 111 H -0.05 0.22 0.10 -0.55 8.53 8.25 1xeeA1 ASN 111 HA -0.16 0.18 0.64 -0.75 4.76 4.67 1xeeA1 ASN 111 HB2 -0.16 0.13 0.10 -0.04 2.88 2.90 1xeeA1 ASN 111 HB3 -0.17 -0.09 -0.06 -0.04 2.79 2.43 1xeeA1 ASN 111 HD21 -0.05 0.09 -0.25 -0.04 7.03 6.77 1xeeA1 ASN 111 HD22 -0.05 -0.03 -0.11 -0.04 7.74 7.52 1xeeA1 GLY 112 H -0.09 0.60 0.32 -0.55 8.43 8.72 1xeeA1 GLY 112 HA2 0.00 0.14 0.80 -0.51 4.01 4.44 1xeeA1 GLY 112 HA3 0.01 0.13 0.15 -0.51 4.01 3.79 1xeeA1 PRO 113 HA 0.04 0.09 0.34 -0.51 4.44 4.41 1xeeA1 PRO 113 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 1xeeA1 PRO 113 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 1xeeA1 PRO 113 HG2 0.02 0.05 -0.06 -0.04 2.03 2.00 1xeeA1 PRO 113 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1xeeA1 PRO 113 HD2 0.03 0.05 0.03 -0.04 3.68 3.74 1xeeA1 PRO 113 HD3 0.02 0.13 0.22 -0.04 3.65 3.98 1xeeA1 GLY 114 H 0.09 0.45 -0.84 -0.55 8.43 7.59 1xeeA1 GLY 114 HA2 0.08 -0.05 0.23 -0.51 4.01 3.76 1xeeA1 GLY 114 HA3 0.22 -0.02 -0.20 -0.51 4.01 3.50 1xeeA1 LYS 115 H 0.43 0.20 -0.08 -0.55 8.42 8.41 1xeeA1 LYS 115 HA 0.16 0.02 0.23 -0.75 4.32 3.97 1xeeA1 LYS 115 HB2 0.05 0.01 -0.31 -0.04 1.87 1.58 1xeeA1 LYS 115 HB3 0.02 0.23 -0.37 -0.04 1.79 1.63 1xeeA1 LYS 115 HG2 -0.00 -0.02 -0.24 -0.04 1.46 1.15 1xeeA1 LYS 115 HG3 0.04 -0.03 -0.04 -0.04 1.46 1.39 1xeeA1 LYS 115 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1xeeA1 LYS 115 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1xeeA1 LYS 115 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xeeA1 LYS 115 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1xeeA1 THR 116 H -0.14 0.62 0.14 -0.55 8.28 8.35 1xeeA1 THR 116 HA -0.45 0.11 0.80 -0.75 4.39 4.09 1xeeA1 THR 116 HB -0.10 0.05 -0.13 -0.04 4.32 4.10 1xeeA1 THR 116 HG23 -0.08 0.04 -0.03 -0.04 1.22 1.11 1xeeA1 ASN 117 H -0.39 0.13 0.08 -0.55 8.53 7.81 1xeeA1 ASN 117 HA -0.17 0.46 0.56 -0.75 4.76 4.85 1xeeA1 ASN 117 HB2 -0.18 -0.04 -0.08 -0.04 2.88 2.53 1xeeA1 ASN 117 HB3 -0.08 -0.03 0.01 -0.04 2.79 2.65 1xeeA1 ASN 117 HD21 0.02 0.51 0.16 -0.04 7.03 7.68 1xeeA1 ASN 117 HD22 0.08 -0.01 0.06 -0.04 7.74 7.83 1xeeA1 GLU 118 H -0.16 -0.04 -0.04 -0.55 8.60 7.82 1xeeA1 GLU 118 HA -0.22 0.40 0.85 -0.75 4.29 4.57 1xeeA1 GLU 118 HB2 0.06 -0.06 0.21 -0.04 2.09 2.26 1xeeA1 GLU 118 HB3 -0.03 0.00 -0.03 -0.04 1.99 1.90 1xeeA1 GLU 118 HG2 -0.06 -0.17 -0.02 -0.04 2.34 2.04 1xeeA1 GLU 118 HG3 0.03 0.25 -0.12 -0.04 2.34 2.45 1xeeA1 TYR 119 H 0.17 0.16 0.19 -0.55 8.29 8.27 1xeeA1 TYR 119 HA 0.02 -0.01 0.67 -0.75 4.56 4.49 1xeeA1 TYR 119 HB2 0.02 0.05 0.18 -0.04 3.06 3.27 1xeeA1 TYR 119 HB3 0.04 -0.01 0.10 -0.04 2.98 3.07 1xeeA1 TYR 119 HD2 0.01 -0.03 0.10 -0.04 7.15 7.19 1xeeA1 TYR 119 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 1xeeA1 ALA 120 H 0.12 0.13 0.22 -0.55 8.40 8.32 1xeeA1 ALA 120 HA 0.05 0.18 0.64 -0.75 4.34 4.45 1xeeA1 ALA 120 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1xeeA1 TYR 121 H 0.20 0.06 -0.25 -0.55 8.29 7.75 1xeeA1 TYR 121 HA 0.02 0.27 0.66 -0.75 4.56 4.76 1xeeA1 TYR 121 HB2 0.04 0.01 -0.12 -0.04 3.06 2.94 1xeeA1 TYR 121 HB3 0.05 -0.01 0.04 -0.04 2.98 3.02 1xeeA1 TYR 121 HD2 0.02 0.01 0.01 -0.04 7.15 7.15 1xeeA1 TYR 121 HE2 0.01 0.00 0.01 -0.04 6.85 6.83