============================================================================= 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 -18.799 52.184 31.295 -99.200 -91.000 PHE 29 1.000 -27.543 51.929 22.272 -99.200 -91.000 TYR 41 0.840 -13.844 49.526 12.464 -99.200 -91.000 TYR 42 0.840 -10.172 45.181 18.218 -99.200 -91.000 TYR 45 0.840 -22.169 42.568 14.104 -99.200 -91.000 TYR 64 0.840 -9.744 57.936 21.504 -99.200 -91.000 TYR 67 0.840 -17.042 56.728 18.929 -99.200 -91.000 PHE 68 1.000 -21.630 50.775 23.432 -99.200 -91.000 PHE 69 1.000 -21.806 52.883 14.999 -99.200 -91.000 TYR 78 0.840 -24.048 54.531 26.136 -99.200 -91.000 TYR 89 0.840 -0.020 60.519 16.830 -99.200 -91.000 TYR 91 0.840 1.192 58.693 22.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xeeA4 ASN 31 HA -0.00 -0.02 0.11 -0.75 4.76 4.09 1xeeA4 ASN 31 HB2 -0.00 0.03 -0.09 -0.04 2.88 2.78 1xeeA4 ASN 31 HB3 -0.00 -0.12 0.06 -0.04 2.79 2.69 1xeeA4 ASN 31 HD21 -0.00 -0.01 -0.00 -0.04 7.03 6.98 1xeeA4 ASN 31 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70 1xeeA4 SER 32 H -0.00 0.11 -0.11 -0.55 8.46 7.92 1xeeA4 SER 32 HA -0.00 0.09 0.42 -0.75 4.49 4.24 1xeeA4 SER 32 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 1xeeA4 SER 32 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.04 1xeeA4 GLY 33 H -0.00 0.60 -0.33 -0.55 8.43 8.16 1xeeA4 GLY 33 HA2 -0.00 0.23 0.07 -0.51 4.01 3.79 1xeeA4 GLY 33 HA3 -0.00 0.04 0.33 -0.51 4.01 3.86 1xeeA4 LEU 34 H -0.01 0.05 -0.08 -0.55 8.37 7.79 1xeeA4 LEU 34 HA -0.01 0.12 0.33 -0.75 4.35 4.04 1xeeA4 LEU 34 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1xeeA4 LEU 34 HB3 -0.01 -0.03 -0.08 -0.04 1.64 1.48 1xeeA4 LEU 34 HG -0.00 0.09 0.08 -0.04 1.64 1.76 1xeeA4 LEU 34 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 1xeeA4 LEU 34 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1xeeA4 PRO 35 HA -0.01 0.07 0.15 -0.51 4.44 4.14 1xeeA4 PRO 35 HB2 -0.00 -0.09 0.08 -0.04 2.28 2.22 1xeeA4 PRO 35 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 1xeeA4 PRO 35 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xeeA4 PRO 35 HG3 -0.00 0.09 0.03 -0.04 2.03 2.10 1xeeA4 PRO 35 HD2 -0.00 0.04 0.06 -0.04 3.68 3.73 1xeeA4 PRO 35 HD3 -0.00 0.45 0.04 -0.04 3.65 4.09 1xeeA4 THR 36 H -0.01 0.14 -0.08 -0.55 8.28 7.78 1xeeA4 THR 36 HA -0.02 0.16 0.55 -0.75 4.39 4.33 1xeeA4 THR 36 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1xeeA4 THR 36 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1xeeA4 THR 37 H -0.03 0.23 -0.00 -0.55 8.28 7.93 1xeeA4 THR 37 HA -0.05 0.24 0.65 -0.75 4.39 4.47 1xeeA4 THR 37 HB -0.04 0.26 -0.03 -0.04 4.32 4.47 1xeeA4 THR 37 HG23 -0.02 -0.00 -0.31 -0.04 1.22 0.85 1xeeA4 LEU 38 H -0.10 1.00 0.34 -0.55 8.37 9.06 1xeeA4 LEU 38 HA -0.19 -0.04 0.37 -0.75 4.35 3.74 1xeeA4 LEU 38 HB2 -0.24 0.06 0.14 -0.04 1.64 1.56 1xeeA4 LEU 38 HB3 -0.10 0.33 0.20 -0.04 1.64 2.03 1xeeA4 LEU 38 HG -0.12 -0.07 -0.23 -0.04 1.64 1.18 1xeeA4 LEU 38 HD13 -0.37 -0.03 -0.00 -0.04 0.93 0.49 1xeeA4 LEU 38 HD23 -0.10 0.00 -0.06 -0.04 0.89 0.69 1xeeA4 GLY 39 H -0.05 0.49 0.10 -0.55 8.43 8.43 1xeeA4 GLY 39 HA2 -0.04 0.01 0.48 -0.51 4.01 3.96 1xeeA4 GLY 39 HA3 -0.03 0.05 0.43 -0.51 4.01 3.95 1xeeA4 LYS 40 H -0.04 0.21 -0.31 -0.55 8.42 7.73 1xeeA4 LYS 40 HA -0.02 0.10 0.38 -0.75 4.32 4.02 1xeeA4 LYS 40 HB2 -0.03 0.02 0.10 -0.04 1.87 1.93 1xeeA4 LYS 40 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1xeeA4 LYS 40 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.31 1xeeA4 LYS 40 HG3 -0.02 0.06 -0.01 -0.04 1.46 1.46 1xeeA4 LYS 40 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.49 1xeeA4 LYS 40 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.57 1xeeA4 LYS 40 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1xeeA4 LYS 40 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1xeeA4 LEU 41 H -0.05 0.51 0.02 -0.55 8.37 8.30 1xeeA4 LEU 41 HA -0.02 0.05 0.57 -0.75 4.35 4.20 1xeeA4 LEU 41 HB2 -0.06 0.06 0.08 -0.04 1.64 1.67 1xeeA4 LEU 41 HB3 -0.09 0.05 0.17 -0.04 1.64 1.74 1xeeA4 LEU 41 HG -0.03 -0.03 -0.20 -0.04 1.64 1.33 1xeeA4 LEU 41 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1xeeA4 LEU 41 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.68 1xeeA4 ASP 42 H -0.06 0.76 0.04 -0.55 8.40 8.60 1xeeA4 ASP 42 HA -0.03 -0.02 0.35 -0.75 4.63 4.17 1xeeA4 ASP 42 HB2 -0.05 0.14 0.09 -0.04 2.71 2.85 1xeeA4 ASP 42 HB3 -0.02 0.07 0.07 -0.04 2.70 2.77 1xeeA4 GLU 43 H -0.01 0.44 -0.28 -0.55 8.60 8.20 1xeeA4 GLU 43 HA 0.00 -0.01 0.34 -0.75 4.29 3.87 1xeeA4 GLU 43 HB2 -0.01 0.08 0.17 -0.04 2.09 2.30 1xeeA4 GLU 43 HB3 -0.01 0.16 0.20 -0.04 1.99 2.30 1xeeA4 GLU 43 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.19 1xeeA4 GLU 43 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 1xeeA4 ARG 44 H 0.00 0.37 -0.35 -0.55 8.46 7.93 1xeeA4 ARG 44 HA 0.01 -0.00 0.28 -0.75 4.34 3.88 1xeeA4 ARG 44 HB2 0.00 0.22 0.32 -0.04 1.90 2.40 1xeeA4 ARG 44 HB3 0.01 -0.05 0.11 -0.04 1.80 1.83 1xeeA4 ARG 44 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.59 1xeeA4 ARG 44 HG3 -0.01 0.07 0.06 -0.04 1.67 1.74 1xeeA4 ARG 44 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.13 1xeeA4 ARG 44 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.14 1xeeA4 LEU 45 H 0.05 0.72 0.04 -0.55 8.37 8.64 1xeeA4 LEU 45 HA 0.20 -0.03 0.27 -0.75 4.35 4.03 1xeeA4 LEU 45 HB2 0.03 0.12 0.19 -0.04 1.64 1.95 1xeeA4 LEU 45 HB3 0.10 -0.06 -0.03 -0.04 1.64 1.61 1xeeA4 LEU 45 HG 0.04 0.19 -0.08 -0.04 1.64 1.75 1xeeA4 LEU 45 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.62 1xeeA4 LEU 45 HD23 0.15 -0.02 -0.08 -0.04 0.89 0.90 1xeeA4 ARG 46 H 0.05 0.69 -0.04 -0.55 8.46 8.61 1xeeA4 ARG 46 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 1xeeA4 ARG 46 HB2 0.02 0.20 0.11 -0.04 1.90 2.18 1xeeA4 ARG 46 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 1xeeA4 ARG 46 HG2 0.05 -0.08 0.01 -0.04 1.67 1.60 1xeeA4 ARG 46 HG3 0.02 0.15 0.01 -0.04 1.67 1.81 1xeeA4 ARG 46 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 1xeeA4 ARG 46 HD3 0.03 0.06 -0.01 -0.04 3.22 3.26 1xeeA4 ASN 47 H 0.04 0.40 -0.14 -0.55 8.53 8.28 1xeeA4 ASN 47 HA 0.02 0.02 0.48 -0.75 4.76 4.52 1xeeA4 ASN 47 HB2 0.03 0.24 0.23 -0.04 2.88 3.34 1xeeA4 ASN 47 HB3 0.02 -0.05 0.06 -0.04 2.79 2.79 1xeeA4 ASN 47 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1xeeA4 ASN 47 HD22 0.00 -0.09 -0.01 -0.04 7.74 7.61 1xeeA4 TYR 48 H 0.15 0.47 -0.14 -0.55 8.29 8.21 1xeeA4 TYR 48 HA -0.03 0.00 0.18 -0.75 4.56 3.96 1xeeA4 TYR 48 HB2 -0.01 0.08 0.04 -0.04 3.06 3.13 1xeeA4 TYR 48 HB3 0.00 0.07 0.18 -0.04 2.98 3.19 1xeeA4 TYR 48 HD2 0.00 -0.03 0.03 -0.04 7.15 7.11 1xeeA4 TYR 48 HE2 -0.00 0.05 0.02 -0.04 6.85 6.87 1xeeA4 LEU 49 H -0.06 0.75 0.02 -0.55 8.37 8.53 1xeeA4 LEU 49 HA -0.67 -0.05 0.39 -0.75 4.35 3.27 1xeeA4 LEU 49 HB2 -0.52 -0.05 0.05 -0.04 1.64 1.07 1xeeA4 LEU 49 HB3 -0.19 0.19 0.18 -0.04 1.64 1.78 1xeeA4 LEU 49 HG -0.41 0.05 -0.37 -0.04 1.64 0.86 1xeeA4 LEU 49 HD13 -1.70 -0.03 -0.05 -0.04 0.93 -0.89 1xeeA4 LEU 49 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.64 1xeeA4 LYS 50 H -0.09 0.47 -0.18 -0.55 8.42 8.08 1xeeA4 LYS 50 HA -0.08 0.22 0.52 -0.75 4.32 4.23 1xeeA4 LYS 50 HB2 -0.02 0.08 0.12 -0.04 1.87 2.02 1xeeA4 LYS 50 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.70 1xeeA4 LYS 50 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 1xeeA4 LYS 50 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1xeeA4 LYS 50 HD2 -0.01 0.11 -0.07 -0.04 1.69 1.68 1xeeA4 LYS 50 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1xeeA4 LYS 50 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1xeeA4 LYS 50 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1xeeA4 LYS 51 H 0.01 0.32 -0.40 -0.55 8.42 7.80 1xeeA4 LYS 51 HA 0.02 0.03 0.69 -0.75 4.32 4.31 1xeeA4 LYS 51 HB2 0.16 0.25 0.18 -0.04 1.87 2.41 1xeeA4 LYS 51 HB3 0.09 -0.09 -0.04 -0.04 1.79 1.71 1xeeA4 LYS 51 HG2 0.06 0.32 -0.09 -0.04 1.46 1.71 1xeeA4 LYS 51 HG3 0.05 -0.10 -0.04 -0.04 1.46 1.32 1xeeA4 LYS 51 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1xeeA4 LYS 51 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 1xeeA4 LYS 51 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1xeeA4 LYS 51 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1xeeA4 GLY 52 H -0.01 0.44 0.05 -0.55 8.43 8.37 1xeeA4 GLY 52 HA2 0.06 -0.00 0.55 -0.51 4.01 4.11 1xeeA4 GLY 52 HA3 0.10 -0.03 0.26 -0.51 4.01 3.83 1xeeA4 THR 53 H -0.11 0.78 0.12 -0.55 8.28 8.52 1xeeA4 THR 53 HA 0.03 0.10 0.55 -0.75 4.39 4.31 1xeeA4 THR 53 HB 0.12 0.07 0.01 -0.04 4.32 4.47 1xeeA4 THR 53 HG23 -0.18 0.03 -0.07 -0.04 1.22 0.96 1xeeA4 LYS 54 H 0.01 0.17 0.06 -0.55 8.42 8.10 1xeeA4 LYS 54 HA -0.00 0.22 0.73 -0.75 4.32 4.52 1xeeA4 LYS 54 HB2 0.01 0.07 0.13 -0.04 1.87 2.03 1xeeA4 LYS 54 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1xeeA4 LYS 54 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1xeeA4 LYS 54 HG3 0.00 -0.06 0.13 -0.04 1.46 1.49 1xeeA4 LYS 54 HD2 0.00 0.05 0.16 -0.04 1.69 1.86 1xeeA4 LYS 54 HD3 0.00 0.05 0.07 -0.04 1.68 1.76 1xeeA4 LYS 54 HE2 0.00 -0.05 0.07 -0.04 2.99 2.97 1xeeA4 LYS 54 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 1xeeA4 ASN 55 H 0.04 0.17 -0.20 -0.55 8.53 7.99 1xeeA4 ASN 55 HA 0.00 0.07 0.11 -0.75 4.76 4.19 1xeeA4 ASN 55 HB2 0.02 0.03 0.16 -0.04 2.88 3.06 1xeeA4 ASN 55 HB3 -0.07 -0.03 -0.00 -0.04 2.79 2.65 1xeeA4 ASN 55 HD21 -0.06 -0.00 -0.02 -0.04 7.03 6.90 1xeeA4 ASN 55 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.67 1xeeA4 SER 56 H 0.03 0.09 0.23 -0.55 8.46 8.26 1xeeA4 SER 56 HA 0.11 0.09 -0.46 -0.75 4.49 3.47 1xeeA4 SER 56 HB2 -0.01 0.14 -0.12 -0.04 3.95 3.91 1xeeA4 SER 56 HB3 0.02 -0.00 -0.01 -0.04 3.93 3.90 1xeeA4 ALA 57 H 0.03 -0.02 0.13 -0.55 8.40 7.99 1xeeA4 ALA 57 HA 0.06 0.22 0.69 -0.75 4.34 4.55 1xeeA4 ALA 57 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1xeeA4 GLN 58 H -0.02 0.19 -0.54 -0.55 8.47 7.57 1xeeA4 GLN 58 HA -0.11 0.12 0.66 -0.75 4.36 4.27 1xeeA4 GLN 58 HB2 -0.16 -0.08 -0.04 -0.04 2.15 1.83 1xeeA4 GLN 58 HB3 -0.45 0.25 0.01 -0.04 2.02 1.79 1xeeA4 GLN 58 HG2 -0.48 -0.08 -0.08 -0.04 2.40 1.72 1xeeA4 GLN 58 HG3 -0.19 -0.00 0.04 -0.04 2.39 2.19 1xeeA4 GLN 58 HE21 -0.52 0.16 -0.01 -0.04 6.97 6.56 1xeeA4 GLN 58 HE22 -0.16 -0.02 -0.01 -0.04 7.69 7.47 1xeeA4 PHE 59 H 0.14 0.24 -0.26 -0.55 8.34 7.91 1xeeA4 PHE 59 HA 0.09 -0.05 0.68 -0.75 4.62 4.58 1xeeA4 PHE 59 HB2 0.05 0.14 0.11 -0.04 3.15 3.40 1xeeA4 PHE 59 HB3 0.15 -0.00 0.06 -0.04 3.06 3.22 1xeeA4 PHE 59 HD2 0.01 0.02 -0.31 -0.04 7.28 6.96 1xeeA4 PHE 59 HE2 -0.05 -0.02 -0.17 -0.04 7.38 7.10 1xeeA4 PHE 59 HZ 0.04 0.06 -0.13 -0.04 7.32 7.25 1xeeA4 GLU 60 H 0.27 0.33 0.29 -0.55 8.60 8.94 1xeeA4 GLU 60 HA 0.17 0.14 0.38 -0.75 4.29 4.23 1xeeA4 GLU 60 HB2 0.13 -0.06 -0.01 -0.04 2.09 2.11 1xeeA4 GLU 60 HB3 0.20 0.17 -0.09 -0.04 1.99 2.23 1xeeA4 GLU 60 HG2 0.14 0.01 -0.04 -0.04 2.34 2.41 1xeeA4 GLU 60 HG3 0.24 -0.05 -0.17 -0.04 2.34 2.32 1xeeA4 LYS 61 H 0.29 0.54 0.38 -0.55 8.42 9.08 1xeeA4 LYS 61 HA 0.07 0.13 1.00 -0.75 4.32 4.77 1xeeA4 LYS 61 HB2 -0.11 0.01 -0.19 -0.04 1.87 1.53 1xeeA4 LYS 61 HB3 0.24 0.01 -0.33 -0.04 1.79 1.67 1xeeA4 LYS 61 HG2 0.21 -0.01 -0.01 -0.04 1.46 1.61 1xeeA4 LYS 61 HG3 0.12 -0.01 -0.21 -0.04 1.46 1.32 1xeeA4 LYS 61 HD2 -0.04 0.00 -0.14 -0.04 1.69 1.47 1xeeA4 LYS 61 HD3 0.19 -0.01 -0.11 -0.04 1.68 1.71 1xeeA4 LYS 61 HE2 -0.53 -0.01 -0.06 -0.04 2.99 2.35 1xeeA4 LYS 61 HE3 -0.14 -0.00 -0.06 -0.04 2.99 2.75 1xeeA4 MET 62 H -0.12 0.62 0.37 -0.55 8.47 8.79 1xeeA4 MET 62 HA -0.14 0.28 1.24 -0.75 4.52 5.15 1xeeA4 MET 62 HB2 -0.84 0.00 -0.26 -0.04 2.15 1.01 1xeeA4 MET 62 HB3 -1.06 -0.02 -0.17 -0.04 2.03 0.74 1xeeA4 MET 62 HG2 -0.19 0.10 0.03 -0.04 2.63 2.52 1xeeA4 MET 62 HG3 -0.27 -0.09 -0.14 -0.04 2.56 2.01 1xeeA4 MET 62 HE3 -0.08 -0.01 -0.09 -0.04 2.10 1.88 1xeeA4 VAL 63 H -0.10 0.74 0.39 -0.55 8.24 8.71 1xeeA4 VAL 63 HA -0.20 0.38 0.98 -0.75 4.13 4.54 1xeeA4 VAL 63 HB 0.21 -0.04 0.18 -0.04 2.12 2.43 1xeeA4 VAL 63 HG13 -0.43 0.01 -0.16 -0.04 0.97 0.35 1xeeA4 VAL 63 HG23 -0.06 -0.01 -0.12 -0.04 0.95 0.73 1xeeA4 ILE 64 H -0.11 0.62 0.41 -0.55 8.25 8.63 1xeeA4 ILE 64 HA -0.06 0.12 0.80 -0.75 4.18 4.29 1xeeA4 ILE 64 HB 0.10 -0.07 0.16 -0.04 1.89 2.04 1xeeA4 ILE 64 HG12 -0.14 0.03 -0.15 -0.04 1.49 1.19 1xeeA4 ILE 64 HG13 -0.13 0.02 -0.12 -0.04 1.21 0.93 1xeeA4 ILE 64 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1xeeA4 ILE 64 HD13 -0.14 -0.01 -0.09 -0.04 0.88 0.61 1xeeA4 LEU 65 H 0.04 0.62 0.42 -0.55 8.37 8.90 1xeeA4 LEU 65 HA 0.11 0.41 0.97 -0.75 4.35 5.08 1xeeA4 LEU 65 HB2 0.20 -0.05 0.25 -0.04 1.64 2.00 1xeeA4 LEU 65 HB3 0.24 0.05 -0.01 -0.04 1.64 1.89 1xeeA4 LEU 65 HG 0.30 -0.04 -0.03 -0.04 1.64 1.83 1xeeA4 LEU 65 HD13 0.18 0.03 -0.06 -0.04 0.93 1.03 1xeeA4 LEU 65 HD23 0.23 -0.05 -0.18 -0.04 0.89 0.85 1xeeA4 THR 66 H 0.13 0.58 0.30 -0.55 8.28 8.75 1xeeA4 THR 66 HA 0.13 0.08 0.63 -0.75 4.39 4.47 1xeeA4 THR 66 HB 0.12 -0.14 -0.34 -0.04 4.32 3.91 1xeeA4 THR 66 HG23 0.17 -0.03 -0.38 -0.04 1.22 0.94 1xeeA4 GLU 67 H 0.05 -0.06 -0.09 -0.55 8.60 7.96 1xeeA4 GLU 67 HA -0.02 0.25 0.51 -0.75 4.29 4.28 1xeeA4 GLU 67 HB2 0.00 0.09 0.13 -0.04 2.09 2.28 1xeeA4 GLU 67 HB3 -0.03 -0.00 0.28 -0.04 1.99 2.20 1xeeA4 GLU 67 HG2 -0.07 0.16 0.18 -0.04 2.34 2.58 1xeeA4 GLU 67 HG3 0.00 -0.03 0.21 -0.04 2.34 2.48 1xeeA4 ASN 68 H -0.00 0.44 -0.06 -0.55 8.53 8.36 1xeeA4 ASN 68 HA 0.01 0.02 0.26 -0.75 4.76 4.29 1xeeA4 ASN 68 HB2 0.02 0.26 0.16 -0.04 2.88 3.27 1xeeA4 ASN 68 HB3 0.01 -0.02 0.22 -0.04 2.79 2.95 1xeeA4 ASN 68 HD21 0.02 0.49 -0.11 -0.04 7.03 7.40 1xeeA4 ASN 68 HD22 0.02 -0.07 -0.03 -0.04 7.74 7.62 1xeeA4 LYS 69 H 0.00 0.25 0.30 -0.55 8.42 8.41 1xeeA4 LYS 69 HA -0.01 0.19 0.52 -0.75 4.32 4.27 1xeeA4 LYS 69 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 1xeeA4 LYS 69 HB3 -0.02 0.11 -0.32 -0.04 1.79 1.51 1xeeA4 LYS 69 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.32 1xeeA4 LYS 69 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1xeeA4 LYS 69 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.61 1xeeA4 LYS 69 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1xeeA4 LYS 69 HE2 -0.04 0.03 0.03 -0.04 2.99 2.96 1xeeA4 LYS 69 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1xeeA4 GLY 70 H 0.01 0.48 -0.01 -0.55 8.43 8.37 1xeeA4 GLY 70 HA2 -0.25 -0.03 0.21 -0.51 4.01 3.44 1xeeA4 GLY 70 HA3 -0.03 -0.06 0.27 -0.51 4.01 3.69 1xeeA4 TYR 71 H -0.42 0.16 0.23 -0.55 8.29 7.71 1xeeA4 TYR 71 HA -0.13 0.20 0.85 -0.75 4.56 4.73 1xeeA4 TYR 71 HB2 -0.10 0.08 -0.08 -0.04 3.06 2.93 1xeeA4 TYR 71 HB3 -0.15 -0.02 0.20 -0.04 2.98 2.96 1xeeA4 TYR 71 HD2 -0.05 -0.01 -0.12 -0.04 7.15 6.93 1xeeA4 TYR 71 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 1xeeA4 TYR 72 H -0.22 0.54 0.31 -0.55 8.29 8.38 1xeeA4 TYR 72 HA -0.09 0.18 1.02 -0.75 4.56 4.92 1xeeA4 TYR 72 HB2 -0.13 -0.07 0.22 -0.04 3.06 3.03 1xeeA4 TYR 72 HB3 -0.09 0.01 0.09 -0.04 2.98 2.95 1xeeA4 TYR 72 HD2 -0.04 0.15 -0.04 -0.04 7.15 7.18 1xeeA4 TYR 72 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 1xeeA4 THR 73 H -0.06 0.21 0.18 -0.55 8.28 8.07 1xeeA4 THR 73 HA -0.24 0.31 0.80 -0.75 4.39 4.50 1xeeA4 THR 73 HB -0.17 -0.02 0.06 -0.04 4.32 4.16 1xeeA4 THR 73 HG23 -0.39 -0.01 -0.26 -0.04 1.22 0.53 1xeeA4 VAL 74 H -0.26 0.83 0.24 -0.55 8.24 8.49 1xeeA4 VAL 74 HA -0.20 0.14 0.55 -0.75 4.13 3.87 1xeeA4 VAL 74 HB -0.14 -0.00 0.04 -0.04 2.12 1.98 1xeeA4 VAL 74 HG13 -0.04 0.01 -0.22 -0.04 0.97 0.69 1xeeA4 VAL 74 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.61 1xeeA4 TYR 75 H -0.11 0.19 0.08 -0.55 8.29 7.90 1xeeA4 TYR 75 HA 0.04 0.17 1.00 -0.75 4.56 5.02 1xeeA4 TYR 75 HB2 0.02 -0.03 0.26 -0.04 3.06 3.28 1xeeA4 TYR 75 HB3 0.03 0.08 0.20 -0.04 2.98 3.25 1xeeA4 TYR 75 HD2 0.02 0.02 -0.03 -0.04 7.15 7.13 1xeeA4 TYR 75 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 1xeeA4 LEU 76 H 0.10 0.22 0.17 -0.55 8.37 8.31 1xeeA4 LEU 76 HA 0.07 0.03 0.40 -0.75 4.35 4.11 1xeeA4 LEU 76 HB2 0.16 0.15 -0.26 -0.04 1.64 1.65 1xeeA4 LEU 76 HB3 0.13 0.10 -0.10 -0.04 1.64 1.74 1xeeA4 LEU 76 HG 0.12 -0.07 -0.09 -0.04 1.64 1.56 1xeeA4 LEU 76 HD13 0.25 -0.02 -0.10 -0.04 0.93 1.02 1xeeA4 LEU 76 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1xeeA4 ASN 77 H 0.14 0.02 -0.39 -0.55 8.53 7.75 1xeeA4 ASN 77 HA 0.06 0.17 0.60 -0.75 4.76 4.84 1xeeA4 ASN 77 HB2 0.04 -0.01 0.04 -0.04 2.88 2.91 1xeeA4 ASN 77 HB3 0.07 0.06 -0.00 -0.04 2.79 2.87 1xeeA4 ASN 77 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1xeeA4 ASN 77 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 1xeeA4 THR 78 H 0.12 0.26 -0.18 -0.55 8.28 7.93 1xeeA4 THR 78 HA 0.05 0.18 0.66 -0.75 4.39 4.53 1xeeA4 THR 78 HB 0.07 0.05 0.04 -0.04 4.32 4.44 1xeeA4 THR 78 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 1xeeA4 PRO 79 HA 0.03 0.08 0.47 -0.51 4.44 4.51 1xeeA4 PRO 79 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.23 1xeeA4 PRO 79 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1xeeA4 PRO 79 HG2 0.02 0.00 0.05 -0.04 2.03 2.06 1xeeA4 PRO 79 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 1xeeA4 PRO 79 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1xeeA4 PRO 79 HD3 0.03 0.22 0.15 -0.04 3.65 4.01 1xeeA4 LEU 80 H 0.02 0.16 0.08 -0.55 8.37 8.08 1xeeA4 LEU 80 HA 0.02 -0.02 0.62 -0.75 4.35 4.22 1xeeA4 LEU 80 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 1xeeA4 LEU 80 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 1xeeA4 LEU 80 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 1xeeA4 LEU 80 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.58 1xeeA4 LEU 80 HD23 -0.01 -0.02 -0.33 -0.04 0.89 0.49 1xeeA4 ALA 81 H 0.03 0.14 0.12 -0.55 8.40 8.15 1xeeA4 ALA 81 HA 0.02 0.09 0.34 -0.75 4.34 4.04 1xeeA4 ALA 81 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1xeeA4 GLU 82 H 0.01 0.20 0.18 -0.55 8.60 8.44 1xeeA4 GLU 82 HA 0.00 0.11 0.32 -0.75 4.29 3.97 1xeeA4 GLU 82 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1xeeA4 GLU 82 HB3 0.01 0.08 0.16 -0.04 1.99 2.19 1xeeA4 GLU 82 HG2 0.01 -0.05 0.15 -0.04 2.34 2.41 1xeeA4 GLU 82 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 1xeeA4 ASP 83 H 0.01 0.04 -0.39 -0.55 8.40 7.52 1xeeA4 ASP 83 HA 0.01 0.11 0.28 -0.75 4.63 4.28 1xeeA4 ASP 83 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1xeeA4 ASP 83 HB3 0.02 -0.02 0.07 -0.04 2.70 2.72 1xeeA4 ARG 84 H 0.01 0.33 -0.14 -0.55 8.46 8.11 1xeeA4 ARG 84 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1xeeA4 ARG 84 HB2 0.01 0.13 0.07 -0.04 1.90 2.07 1xeeA4 ARG 84 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.71 1xeeA4 ARG 84 HG2 0.04 0.03 -0.00 -0.04 1.67 1.70 1xeeA4 ARG 84 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.58 1xeeA4 ARG 84 HD2 0.04 -0.02 0.04 -0.04 3.22 3.23 1xeeA4 ARG 84 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1xeeA4 LYS 85 H -0.00 0.35 -0.35 -0.55 8.42 7.86 1xeeA4 LYS 85 HA -0.03 -0.06 0.52 -0.75 4.32 4.00 1xeeA4 LYS 85 HB2 -0.01 0.34 0.14 -0.04 1.87 2.30 1xeeA4 LYS 85 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1xeeA4 LYS 85 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1xeeA4 LYS 85 HG3 -0.00 0.15 -0.32 -0.04 1.46 1.24 1xeeA4 LYS 85 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 1xeeA4 LYS 85 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1xeeA4 LYS 85 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xeeA4 LYS 85 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1xeeA4 ASN 86 H -0.01 0.36 -0.19 -0.55 8.53 8.15 1xeeA4 ASN 86 HA -0.01 0.06 0.41 -0.75 4.76 4.46 1xeeA4 ASN 86 HB2 -0.00 0.14 0.16 -0.04 2.88 3.14 1xeeA4 ASN 86 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.92 1xeeA4 ASN 86 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1xeeA4 ASN 86 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.69 1xeeA4 VAL 87 H -0.02 0.27 -0.89 -0.55 8.24 7.05 1xeeA4 VAL 87 HA 0.00 0.08 0.05 -0.75 4.13 3.51 1xeeA4 VAL 87 HB -0.02 0.18 0.18 -0.04 2.12 2.42 1xeeA4 VAL 87 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 1xeeA4 VAL 87 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 1xeeA4 GLU 88 H 0.01 0.16 0.20 -0.55 8.60 8.43 1xeeA4 GLU 88 HA -0.03 0.10 0.38 -0.75 4.29 3.99 1xeeA4 GLU 88 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1xeeA4 GLU 88 HB3 0.00 0.06 0.03 -0.04 1.99 2.05 1xeeA4 GLU 88 HG2 -0.01 -0.09 -0.20 -0.04 2.34 2.00 1xeeA4 GLU 88 HG3 -0.00 0.13 0.02 -0.04 2.34 2.45 1xeeA4 LEU 89 H -0.04 0.62 0.39 -0.55 8.37 8.79 1xeeA4 LEU 89 HA 0.09 0.02 0.47 -0.75 4.35 4.17 1xeeA4 LEU 89 HB2 -0.01 0.13 0.27 -0.04 1.64 1.99 1xeeA4 LEU 89 HB3 0.04 -0.04 0.12 -0.04 1.64 1.72 1xeeA4 LEU 89 HG -0.14 0.08 0.01 -0.04 1.64 1.54 1xeeA4 LEU 89 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1xeeA4 LEU 89 HD23 -0.70 -0.01 -0.06 -0.04 0.89 0.08 1xeeA4 LEU 90 H 0.22 0.14 0.16 -0.55 8.37 8.35 1xeeA4 LEU 90 HA 0.06 0.15 0.51 -0.75 4.35 4.32 1xeeA4 LEU 90 HB2 0.07 -0.01 0.17 -0.04 1.64 1.83 1xeeA4 LEU 90 HB3 0.05 0.01 0.16 -0.04 1.64 1.82 1xeeA4 LEU 90 HG 0.14 -0.02 0.12 -0.04 1.64 1.84 1xeeA4 LEU 90 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1xeeA4 LEU 90 HD23 0.05 0.02 0.03 -0.04 0.89 0.95 1xeeA4 GLY 91 H 0.06 0.46 -0.79 -0.55 8.43 7.61 1xeeA4 GLY 91 HA2 0.02 0.08 0.33 -0.51 4.01 3.92 1xeeA4 GLY 91 HA3 0.03 0.03 0.35 -0.51 4.01 3.91 1xeeA4 LYS 92 H 0.01 0.16 0.14 -0.55 8.42 8.17 1xeeA4 LYS 92 HA 0.02 0.15 0.78 -0.75 4.32 4.51 1xeeA4 LYS 92 HB2 0.01 0.01 0.01 -0.04 1.87 1.86 1xeeA4 LYS 92 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1xeeA4 LYS 92 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1xeeA4 LYS 92 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.36 1xeeA4 LYS 92 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1xeeA4 LYS 92 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1xeeA4 LYS 92 HE2 0.00 -0.00 -0.13 -0.04 2.99 2.82 1xeeA4 LYS 92 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1xeeA4 MET 93 H 0.02 0.14 0.10 -0.55 8.47 8.19 1xeeA4 MET 93 HA 0.07 0.10 0.21 -0.75 4.52 4.14 1xeeA4 MET 93 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 1xeeA4 MET 93 HB3 0.02 -0.03 0.09 -0.04 2.03 2.07 1xeeA4 MET 93 HG2 -0.01 0.04 -0.52 -0.04 2.63 2.09 1xeeA4 MET 93 HG3 0.00 0.00 -0.16 -0.04 2.56 2.36 1xeeA4 MET 93 HE3 0.04 0.01 -0.14 -0.04 2.10 1.97 1xeeA4 TYR 94 H 0.18 0.62 0.43 -0.55 8.29 8.96 1xeeA4 TYR 94 HA 0.00 0.15 0.43 -0.75 4.56 4.39 1xeeA4 TYR 94 HB2 0.02 0.02 -0.31 -0.04 3.06 2.75 1xeeA4 TYR 94 HB3 0.03 0.11 -0.03 -0.04 2.98 3.05 1xeeA4 TYR 94 HD2 0.04 0.17 -0.26 -0.04 7.15 7.06 1xeeA4 TYR 94 HE2 0.07 0.04 -0.11 -0.04 6.85 6.81 1xeeA4 LYS 95 H -0.02 0.37 0.22 -0.55 8.42 8.45 1xeeA4 LYS 95 HA -0.35 0.28 0.93 -0.75 4.32 4.43 1xeeA4 LYS 95 HB2 -0.28 -0.07 -0.01 -0.04 1.87 1.47 1xeeA4 LYS 95 HB3 -0.81 0.02 -0.02 -0.04 1.79 0.93 1xeeA4 LYS 95 HG2 -1.95 -0.10 -0.45 -0.04 1.46 -1.08 1xeeA4 LYS 95 HG3 -0.57 -0.03 -0.12 -0.04 1.46 0.70 1xeeA4 LYS 95 HD2 -0.39 -0.04 -0.03 -0.04 1.69 1.19 1xeeA4 LYS 95 HD3 -0.44 0.15 0.23 -0.04 1.68 1.58 1xeeA4 LYS 95 HE2 -0.72 0.07 -0.05 -0.04 2.99 2.25 1xeeA4 LYS 95 HE3 -0.36 -0.07 -0.05 -0.04 2.99 2.47 1xeeA4 THR 96 H -0.32 0.79 0.34 -0.55 8.28 8.54 1xeeA4 THR 96 HA -0.21 0.28 1.05 -0.75 4.39 4.75 1xeeA4 THR 96 HB 0.06 -0.11 0.07 -0.04 4.32 4.30 1xeeA4 THR 96 HG23 -0.39 -0.01 -0.20 -0.04 1.22 0.58 1xeeA4 TYR 97 H -0.12 0.69 0.33 -0.55 8.29 8.63 1xeeA4 TYR 97 HA -0.04 0.30 0.89 -0.75 4.56 4.95 1xeeA4 TYR 97 HB2 -0.04 -0.01 0.18 -0.04 3.06 3.15 1xeeA4 TYR 97 HB3 -0.36 -0.01 0.02 -0.04 2.98 2.58 1xeeA4 TYR 97 HD2 -0.05 0.06 -0.04 -0.04 7.15 7.07 1xeeA4 TYR 97 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 1xeeA4 PHE 98 H 0.26 0.90 0.45 -0.55 8.34 9.39 1xeeA4 PHE 98 HA -0.02 0.17 1.03 -0.75 4.62 5.04 1xeeA4 PHE 98 HB2 -0.31 -0.07 0.17 -0.04 3.15 2.90 1xeeA4 PHE 98 HB3 -0.54 0.03 -0.02 -0.04 3.06 2.49 1xeeA4 PHE 98 HD2 -0.20 0.10 -0.14 -0.04 7.28 7.00 1xeeA4 PHE 98 HE2 -0.17 0.01 -0.16 -0.04 7.38 7.01 1xeeA4 PHE 98 HZ -0.19 0.02 -0.14 -0.04 7.32 6.97 1xeeA4 PHE 99 H 0.37 0.98 0.52 -0.55 8.34 9.65 1xeeA4 PHE 99 HA 0.23 0.08 0.82 -0.75 4.62 5.00 1xeeA4 PHE 99 HB2 0.12 -0.00 0.20 -0.04 3.15 3.43 1xeeA4 PHE 99 HB3 0.12 0.27 0.08 -0.04 3.06 3.49 1xeeA4 PHE 99 HD2 0.05 0.03 -0.32 -0.04 7.28 7.00 1xeeA4 PHE 99 HE2 0.02 0.08 -0.18 -0.04 7.38 7.26 1xeeA4 PHE 99 HZ -0.00 0.00 -0.09 -0.04 7.32 7.19 1xeeA4 LYS 100 H 0.24 0.18 0.20 -0.55 8.42 8.49 1xeeA4 LYS 100 HA 0.04 0.14 0.67 -0.75 4.32 4.42 1xeeA4 LYS 100 HB2 0.04 -0.13 -0.10 -0.04 1.87 1.65 1xeeA4 LYS 100 HB3 -0.09 0.16 0.06 -0.04 1.79 1.88 1xeeA4 LYS 100 HG2 -0.35 0.05 -0.05 -0.04 1.46 1.07 1xeeA4 LYS 100 HG3 0.04 -0.03 0.08 -0.04 1.46 1.51 1xeeA4 LYS 100 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 1xeeA4 LYS 100 HD3 -0.10 0.05 -0.03 -0.04 1.68 1.56 1xeeA4 LYS 100 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1xeeA4 LYS 100 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xeeA4 LYS 101 H 0.00 0.58 0.15 -0.55 8.42 8.59 1xeeA4 LYS 101 HA 0.09 0.02 0.31 -0.75 4.32 3.98 1xeeA4 LYS 101 HB2 0.06 0.07 -0.06 -0.04 1.87 1.89 1xeeA4 LYS 101 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 1xeeA4 LYS 101 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.40 1xeeA4 LYS 101 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.42 1xeeA4 LYS 101 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 1xeeA4 LYS 101 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 1xeeA4 LYS 101 HE2 0.05 -0.07 0.03 -0.04 2.99 2.96 1xeeA4 LYS 101 HE3 0.06 0.11 0.02 -0.04 2.99 3.14 1xeeA4 GLY 102 H 0.08 0.31 0.32 -0.55 8.43 8.59 1xeeA4 GLY 102 HA2 0.04 -0.00 0.29 -0.51 4.01 3.82 1xeeA4 GLY 102 HA3 0.03 0.19 0.78 -0.51 4.01 4.50 1xeeA4 GLU 103 H 0.10 0.38 -0.11 -0.55 8.60 8.42 1xeeA4 GLU 103 HA 0.08 0.14 0.90 -0.75 4.29 4.66 1xeeA4 GLU 103 HB2 0.13 -0.09 0.12 -0.04 2.09 2.21 1xeeA4 GLU 103 HB3 0.15 -0.04 0.12 -0.04 1.99 2.18 1xeeA4 GLU 103 HG2 0.04 0.03 -0.24 -0.04 2.34 2.13 1xeeA4 GLU 103 HG3 0.05 0.04 -0.02 -0.04 2.34 2.36 1xeeA4 SER 104 H 0.10 0.20 0.14 -0.55 8.46 8.36 1xeeA4 SER 104 HA 0.11 0.18 0.72 -0.75 4.49 4.75 1xeeA4 SER 104 HB2 0.05 0.01 0.14 -0.04 3.95 4.10 1xeeA4 SER 104 HB3 0.03 0.03 0.06 -0.04 3.93 4.01 1xeeA4 LYS 105 H 0.20 0.03 -0.07 -0.55 8.42 8.02 1xeeA4 LYS 105 HA 0.17 0.14 0.83 -0.75 4.32 4.71 1xeeA4 LYS 105 HB2 0.08 -0.00 0.00 -0.04 1.87 1.91 1xeeA4 LYS 105 HB3 0.08 -0.04 0.07 -0.04 1.79 1.86 1xeeA4 LYS 105 HG2 0.04 0.12 -0.36 -0.04 1.46 1.21 1xeeA4 LYS 105 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 1xeeA4 LYS 105 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 1xeeA4 LYS 105 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 1xeeA4 LYS 105 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 1xeeA4 LYS 105 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 1xeeA4 SER 106 H -0.04 0.16 0.04 -0.55 8.46 8.07 1xeeA4 SER 106 HA -0.68 0.10 0.37 -0.75 4.49 3.53 1xeeA4 SER 106 HB2 -0.07 0.01 0.06 -0.04 3.95 3.91 1xeeA4 SER 106 HB3 -0.16 -0.01 0.00 -0.04 3.93 3.72 1xeeA4 SER 107 H 0.02 0.71 0.53 -0.55 8.46 9.18 1xeeA4 SER 107 HA 0.08 0.10 0.37 -0.75 4.49 4.29 1xeeA4 SER 107 HB2 0.43 -0.00 0.05 -0.04 3.95 4.39 1xeeA4 SER 107 HB3 0.17 -0.03 0.08 -0.04 3.93 4.11 1xeeA4 TYR 108 H 0.18 0.28 0.12 -0.55 8.29 8.32 1xeeA4 TYR 108 HA -0.04 0.16 0.71 -0.75 4.56 4.63 1xeeA4 TYR 108 HB2 -0.23 0.02 -0.13 -0.04 3.06 2.69 1xeeA4 TYR 108 HB3 -0.45 -0.12 0.12 -0.04 2.98 2.49 1xeeA4 TYR 108 HD2 -0.41 -0.02 -0.14 -0.04 7.15 6.54 1xeeA4 TYR 108 HE2 -0.41 0.01 -0.14 -0.04 6.85 6.27 1xeeA4 VAL 109 H -0.44 0.24 0.13 -0.55 8.24 7.61 1xeeA4 VAL 109 HA -0.08 0.35 0.70 -0.75 4.13 4.35 1xeeA4 VAL 109 HB -0.03 -0.00 -0.04 -0.04 2.12 2.00 1xeeA4 VAL 109 HG13 -0.16 -0.00 -0.00 -0.04 0.97 0.76 1xeeA4 VAL 109 HG23 -0.42 -0.01 -0.23 -0.04 0.95 0.25 1xeeA4 ILE 110 H -0.04 0.72 0.28 -0.55 8.25 8.65 1xeeA4 ILE 110 HA -0.19 0.15 0.85 -0.75 4.18 4.23 1xeeA4 ILE 110 HB 0.14 -0.06 0.12 -0.04 1.89 2.04 1xeeA4 ILE 110 HG12 -0.48 0.08 -0.06 -0.04 1.49 0.98 1xeeA4 ILE 110 HG13 0.08 -0.06 -0.20 -0.04 1.21 0.99 1xeeA4 ILE 110 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 1xeeA4 ILE 110 HD13 -0.19 -0.01 -0.09 -0.04 0.88 0.56 1xeeA4 ASN 111 H -0.07 0.17 0.17 -0.55 8.53 8.25 1xeeA4 ASN 111 HA -0.16 0.15 0.97 -0.75 4.76 4.97 1xeeA4 ASN 111 HB2 -0.05 0.13 0.11 -0.04 2.88 3.02 1xeeA4 ASN 111 HB3 -0.09 -0.03 0.12 -0.04 2.79 2.75 1xeeA4 ASN 111 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.02 1xeeA4 ASN 111 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1xeeA4 GLY 112 H -0.09 0.58 0.22 -0.55 8.43 8.59 1xeeA4 GLY 112 HA2 0.03 0.11 0.85 -0.51 4.01 4.49 1xeeA4 GLY 112 HA3 0.01 0.09 0.23 -0.51 4.01 3.82 1xeeA4 PRO 113 HA 0.02 0.10 0.39 -0.51 4.44 4.44 1xeeA4 PRO 113 HB2 0.01 -0.05 -0.27 -0.04 2.28 1.93 1xeeA4 PRO 113 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1xeeA4 PRO 113 HG2 0.00 -0.02 0.03 -0.04 2.03 1.99 1xeeA4 PRO 113 HG3 -0.00 0.06 0.04 -0.04 2.03 2.09 1xeeA4 PRO 113 HD2 0.02 0.04 0.17 -0.04 3.68 3.86 1xeeA4 PRO 113 HD3 0.02 0.11 0.23 -0.04 3.65 3.96 1xeeA4 GLY 114 H 0.05 0.41 -0.38 -0.55 8.43 7.96 1xeeA4 GLY 114 HA2 0.04 -0.11 0.46 -0.51 4.01 3.90 1xeeA4 GLY 114 HA3 0.14 0.06 -0.45 -0.51 4.01 3.25 1xeeA4 LYS 115 H -0.01 0.03 0.06 -0.55 8.42 7.94 1xeeA4 LYS 115 HA 0.17 0.28 0.83 -0.75 4.32 4.85 1xeeA4 LYS 115 HB2 0.06 -0.00 0.06 -0.04 1.87 1.94 1xeeA4 LYS 115 HB3 0.03 0.10 -0.07 -0.04 1.79 1.81 1xeeA4 LYS 115 HG2 -0.15 -0.05 -0.41 -0.04 1.46 0.81 1xeeA4 LYS 115 HG3 -0.02 0.00 -0.06 -0.04 1.46 1.34 1xeeA4 LYS 115 HD2 -0.08 0.11 0.03 -0.04 1.69 1.71 1xeeA4 LYS 115 HD3 -0.16 -0.12 0.06 -0.04 1.68 1.43 1xeeA4 LYS 115 HE2 -0.95 -0.14 -0.02 -0.04 2.99 1.84 1xeeA4 LYS 115 HE3 -0.36 -0.01 -0.00 -0.04 2.99 2.58 1xeeA4 THR 116 H -0.12 0.11 0.08 -0.55 8.28 7.79 1xeeA4 THR 116 HA -0.64 0.06 -0.10 -0.75 4.39 2.96 1xeeA4 THR 116 HB -0.01 0.26 0.33 -0.04 4.32 4.86 1xeeA4 THR 116 HG23 -0.18 0.02 -0.18 -0.04 1.22 0.84 1xeeA4 ASN 117 H -0.57 0.13 0.03 -0.55 8.53 7.58 1xeeA4 ASN 117 HA -0.06 0.34 0.54 -0.75 4.76 4.83 1xeeA4 ASN 117 HB2 0.13 -0.03 -0.09 -0.04 2.88 2.85 1xeeA4 ASN 117 HB3 -0.05 -0.06 -0.02 -0.04 2.79 2.63 1xeeA4 ASN 117 HD21 0.10 0.32 0.09 -0.04 7.03 7.51 1xeeA4 ASN 117 HD22 0.09 -0.05 -0.09 -0.04 7.74 7.66 1xeeA4 GLU 118 H -0.18 -0.14 0.06 -0.55 8.60 7.79 1xeeA4 GLU 118 HA -0.19 0.18 0.60 -0.75 4.29 4.12 1xeeA4 GLU 118 HB2 -0.27 -0.11 0.17 -0.04 2.09 1.84 1xeeA4 GLU 118 HB3 -0.50 0.05 0.05 -0.04 1.99 1.55 1xeeA4 GLU 118 HG2 -0.12 0.05 0.02 -0.04 2.34 2.24 1xeeA4 GLU 118 HG3 -0.13 0.06 -0.03 -0.04 2.34 2.20 1xeeA4 TYR 119 H 0.03 -0.10 -0.04 -0.55 8.29 7.63 1xeeA4 TYR 119 HA 0.05 0.26 0.68 -0.75 4.56 4.80 1xeeA4 TYR 119 HB2 0.26 -0.04 -0.04 -0.04 3.06 3.20 1xeeA4 TYR 119 HB3 0.29 -0.03 0.05 -0.04 2.98 3.24 1xeeA4 TYR 119 HD2 0.10 0.01 -0.01 -0.04 7.15 7.21 1xeeA4 TYR 119 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1xeeA4 ALA 120 H 0.28 0.10 -0.30 -0.55 8.40 7.93 1xeeA4 ALA 120 HA -0.05 0.06 0.63 -0.75 4.34 4.23 1xeeA4 ALA 120 HB3 0.04 0.02 -0.08 -0.04 1.41 1.34 1xeeA4 TYR 121 H -0.36 0.11 0.06 -0.55 8.29 7.55 1xeeA4 TYR 121 HA 0.01 0.28 0.24 -0.75 4.56 4.34 1xeeA4 TYR 121 HB2 -0.02 0.07 0.10 -0.04 3.06 3.17 1xeeA4 TYR 121 HB3 -0.02 0.06 0.11 -0.04 2.98 3.08 1xeeA4 TYR 121 HD2 -0.01 -0.05 -0.01 -0.04 7.15 7.03 1xeeA4 TYR 121 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80