============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 23.612 32.130 -5.233 -99.200 -91.000 TYR 4 0.840 21.034 33.136 -10.424 -99.200 -91.000 TYR 8 0.840 14.154 34.030 -8.474 -99.200 -91.000 PHE 20 1.000 7.540 43.434 2.997 -99.200 -91.000 TYR 27 0.840 6.731 53.335 2.849 -99.200 -91.000 PHE 39 1.000 10.423 57.729 5.795 -99.200 -91.000 PHE 42 1.000 15.944 60.810 6.943 -99.200 -91.000 HIS 59 0.900 6.455 61.666 14.099 -99.200 -91.000 TYR 87 0.840 39.545 35.734 -1.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oeeA1 VAL 3 HA 0.02 -0.06 0.18 -0.75 4.13 3.51 2oeeA1 VAL 3 HB 0.01 -0.05 -0.02 -0.04 2.12 2.02 2oeeA1 VAL 3 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 2oeeA1 VAL 3 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 2oeeA1 ASN 4 H 0.04 0.08 0.11 -0.55 8.53 8.21 2oeeA1 ASN 4 HA 0.07 0.17 0.68 -0.75 4.76 4.93 2oeeA1 ASN 4 HB2 0.08 0.11 0.13 -0.04 2.88 3.16 2oeeA1 ASN 4 HB3 0.09 -0.07 0.17 -0.04 2.79 2.94 2oeeA1 ASN 4 HD21 0.23 0.04 0.06 -0.04 7.03 7.31 2oeeA1 ASN 4 HD22 0.11 0.10 0.07 -0.04 7.74 7.98 2oeeA1 PHE 5 H 0.13 0.22 0.23 -0.55 8.34 8.37 2oeeA1 PHE 5 HA -0.13 0.14 0.35 -0.75 4.62 4.22 2oeeA1 PHE 5 HB2 -0.19 0.10 0.19 -0.04 3.15 3.22 2oeeA1 PHE 5 HB3 -0.48 -0.07 0.15 -0.04 3.06 2.62 2oeeA1 PHE 5 HD2 -0.51 -0.00 -0.08 -0.04 7.28 6.64 2oeeA1 PHE 5 HE2 -0.15 0.05 0.01 -0.04 7.38 7.24 2oeeA1 PHE 5 HZ -0.10 0.05 0.02 -0.04 7.32 7.24 2oeeA1 TYR 6 H 0.02 0.07 -0.12 -0.55 8.29 7.71 2oeeA1 TYR 6 HA -0.16 0.14 0.63 -0.75 4.56 4.42 2oeeA1 TYR 6 HB2 0.10 -0.03 0.07 -0.04 3.06 3.16 2oeeA1 TYR 6 HB3 0.05 0.05 0.02 -0.04 2.98 3.07 2oeeA1 TYR 6 HD2 0.02 -0.01 0.03 -0.04 7.15 7.16 2oeeA1 TYR 6 HE2 0.06 0.04 0.00 -0.04 6.85 6.91 2oeeA1 ASP 7 H 0.15 0.05 -0.15 -0.55 8.40 7.90 2oeeA1 ASP 7 HA 0.22 0.05 0.45 -0.75 4.63 4.59 2oeeA1 ASP 7 HB2 0.05 0.15 0.15 -0.04 2.71 3.02 2oeeA1 ASP 7 HB3 0.06 0.03 -0.02 -0.04 2.70 2.73 2oeeA1 VAL 8 H -0.08 0.50 -0.20 -0.55 8.24 7.91 2oeeA1 VAL 8 HA -0.06 0.04 0.48 -0.75 4.13 3.84 2oeeA1 VAL 8 HB -0.26 0.10 0.05 -0.04 2.12 1.98 2oeeA1 VAL 8 HG13 -0.12 -0.00 -0.07 -0.04 0.97 0.73 2oeeA1 VAL 8 HG23 -0.06 0.05 -0.07 -0.04 0.95 0.83 2oeeA1 ALA 9 H -0.32 0.51 -0.09 -0.55 8.40 7.96 2oeeA1 ALA 9 HA -0.25 0.03 0.45 -0.75 4.34 3.81 2oeeA1 ALA 9 HB3 -0.38 0.04 0.16 -0.04 1.41 1.18 2oeeA1 TYR 10 H -0.16 0.52 -0.24 -0.55 8.29 7.86 2oeeA1 TYR 10 HA -0.02 0.02 0.54 -0.75 4.56 4.35 2oeeA1 TYR 10 HB2 0.00 0.11 0.14 -0.04 3.06 3.27 2oeeA1 TYR 10 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.95 2oeeA1 TYR 10 HD2 0.02 -0.03 -0.04 -0.04 7.15 7.06 2oeeA1 TYR 10 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 2oeeA1 ASP 11 H 0.03 0.41 -0.12 -0.55 8.40 8.17 2oeeA1 ASP 11 HA 0.02 0.02 0.59 -0.75 4.63 4.50 2oeeA1 ASP 11 HB2 -0.02 0.16 0.21 -0.04 2.71 3.02 2oeeA1 ASP 11 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 2oeeA1 LEU 12 H -0.06 0.50 -0.20 -0.55 8.37 8.07 2oeeA1 LEU 12 HA -0.04 0.02 0.50 -0.75 4.35 4.07 2oeeA1 LEU 12 HB2 -0.09 0.03 0.08 -0.04 1.64 1.61 2oeeA1 LEU 12 HB3 -0.10 0.12 0.18 -0.04 1.64 1.80 2oeeA1 LEU 12 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 2oeeA1 LEU 12 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2oeeA1 LEU 12 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 2oeeA1 GLU 13 H -0.03 0.63 0.01 -0.55 8.60 8.66 2oeeA1 GLU 13 HA -0.04 0.02 0.50 -0.75 4.29 4.02 2oeeA1 GLU 13 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 2oeeA1 GLU 13 HB3 0.08 0.12 0.19 -0.04 1.99 2.33 2oeeA1 GLU 13 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.08 2oeeA1 GLU 13 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 2oeeA1 ASN 14 H 0.01 0.47 -0.27 -0.55 8.53 8.19 2oeeA1 ASN 14 HA -0.04 -0.00 0.39 -0.75 4.76 4.36 2oeeA1 ASN 14 HB2 0.00 0.14 0.20 -0.04 2.88 3.18 2oeeA1 ASN 14 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 2oeeA1 ASN 14 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 2oeeA1 ASN 14 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2oeeA1 ALA 15 H -0.02 0.54 -0.12 -0.55 8.40 8.26 2oeeA1 ALA 15 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 2oeeA1 ALA 15 HB3 -0.02 0.03 0.12 -0.04 1.41 1.49 2oeeA1 LEU 16 H -0.04 0.60 -0.13 -0.55 8.37 8.25 2oeeA1 LEU 16 HA -0.00 -0.03 0.50 -0.75 4.35 4.06 2oeeA1 LEU 16 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 2oeeA1 LEU 16 HB3 -0.08 0.11 0.18 -0.04 1.64 1.81 2oeeA1 LEU 16 HG -0.07 -0.01 -0.18 -0.04 1.64 1.34 2oeeA1 LEU 16 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 2oeeA1 LEU 16 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 2oeeA1 ARG 17 H -0.13 0.75 0.02 -0.55 8.46 8.54 2oeeA1 ARG 17 HA -0.57 -0.02 0.41 -0.75 4.34 3.41 2oeeA1 ARG 17 HB2 -0.11 0.09 0.17 -0.04 1.90 2.00 2oeeA1 ARG 17 HB3 -0.15 -0.06 -0.02 -0.04 1.80 1.53 2oeeA1 ARG 17 HG2 -0.36 -0.05 0.04 -0.04 1.67 1.26 2oeeA1 ARG 17 HG3 -0.21 0.12 0.05 -0.04 1.67 1.59 2oeeA1 ARG 17 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.02 2oeeA1 ARG 17 HD3 -0.10 -0.03 -0.02 -0.04 3.22 3.03 2oeeA1 GLY 18 H -0.04 0.45 -0.38 -0.55 8.43 7.91 2oeeA1 GLY 18 HA2 0.02 0.05 0.53 -0.51 4.01 4.11 2oeeA1 GLY 18 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2oeeA1 SER 19 H 0.04 0.44 -0.33 -0.55 8.46 8.07 2oeeA1 SER 19 HA 0.04 0.06 0.51 -0.75 4.49 4.34 2oeeA1 SER 19 HB2 0.05 -0.17 0.17 -0.04 3.95 3.96 2oeeA1 SER 19 HB3 0.03 0.25 0.18 -0.04 3.93 4.36 2oeeA1 GLU 20 H 0.04 0.17 0.23 -0.55 8.60 8.49 2oeeA1 GLU 20 HA 0.04 0.11 0.56 -0.75 4.29 4.25 2oeeA1 GLU 20 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 2oeeA1 GLU 20 HB3 0.02 -0.01 0.13 -0.04 1.99 2.10 2oeeA1 GLU 20 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 2oeeA1 GLU 20 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2oeeA1 GLU 21 H 0.05 0.09 -0.09 -0.55 8.60 8.10 2oeeA1 GLU 21 HA 0.02 0.07 0.44 -0.75 4.29 4.07 2oeeA1 GLU 21 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 2oeeA1 GLU 21 HB3 0.04 0.12 -0.02 -0.04 1.99 2.09 2oeeA1 GLU 21 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 2oeeA1 GLU 21 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2oeeA1 PHE 22 H 0.18 0.17 -0.22 -0.55 8.34 7.91 2oeeA1 PHE 22 HA -0.00 0.07 0.53 -0.75 4.62 4.47 2oeeA1 PHE 22 HB2 -0.00 0.04 0.09 -0.04 3.15 3.24 2oeeA1 PHE 22 HB3 -0.00 0.20 0.10 -0.04 3.06 3.32 2oeeA1 PHE 22 HD2 -0.01 0.07 -0.07 -0.04 7.28 7.23 2oeeA1 PHE 22 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 2oeeA1 PHE 22 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.21 2oeeA1 THR 23 H 0.11 0.44 -0.17 -0.55 8.28 8.11 2oeeA1 THR 23 HA -0.07 0.02 0.40 -0.75 4.39 3.99 2oeeA1 THR 23 HB 0.03 0.08 0.20 -0.04 4.32 4.59 2oeeA1 THR 23 HG23 0.00 -0.03 -0.09 -0.04 1.22 1.07 2oeeA1 ARG 24 H -0.03 0.65 -0.11 -0.55 8.46 8.42 2oeeA1 ARG 24 HA -0.04 -0.02 0.45 -0.75 4.34 3.98 2oeeA1 ARG 24 HB2 -0.02 0.13 0.16 -0.04 1.90 2.13 2oeeA1 ARG 24 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 2oeeA1 ARG 24 HG2 -0.01 -0.07 0.03 -0.04 1.67 1.58 2oeeA1 ARG 24 HG3 -0.00 0.17 0.03 -0.04 1.67 1.83 2oeeA1 ARG 24 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 2oeeA1 ARG 24 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.16 2oeeA1 LEU 25 H -0.12 0.50 -0.17 -0.55 8.37 8.03 2oeeA1 LEU 25 HA -0.07 0.03 0.50 -0.75 4.35 4.06 2oeeA1 LEU 25 HB2 -0.06 0.09 0.10 -0.04 1.64 1.73 2oeeA1 LEU 25 HB3 -0.25 0.08 0.19 -0.04 1.64 1.61 2oeeA1 LEU 25 HG -0.14 -0.06 -0.22 -0.04 1.64 1.18 2oeeA1 LEU 25 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 2oeeA1 LEU 25 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 2oeeA1 LYS 26 H -0.43 0.73 -0.04 -0.55 8.42 8.12 2oeeA1 LYS 26 HA -0.20 0.00 0.46 -0.75 4.32 3.83 2oeeA1 LYS 26 HB2 -0.75 0.04 0.11 -0.04 1.87 1.22 2oeeA1 LYS 26 HB3 -0.28 0.10 0.16 -0.04 1.79 1.72 2oeeA1 LYS 26 HG2 -0.05 -0.03 -0.23 -0.04 1.46 1.11 2oeeA1 LYS 26 HG3 -0.08 -0.05 0.04 -0.04 1.46 1.33 2oeeA1 LYS 26 HD2 0.06 0.02 -0.01 -0.04 1.69 1.73 2oeeA1 LYS 26 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 2oeeA1 LYS 26 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 2oeeA1 LYS 26 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 2oeeA1 ASN 27 H -0.10 0.67 -0.12 -0.55 8.53 8.43 2oeeA1 ASN 27 HA -0.02 -0.01 0.51 -0.75 4.76 4.49 2oeeA1 ASN 27 HB2 -0.04 0.10 0.17 -0.04 2.88 3.07 2oeeA1 ASN 27 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 2oeeA1 ASN 27 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.90 2oeeA1 ASN 27 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 2oeeA1 LEU 28 H -0.05 0.59 -0.15 -0.55 8.37 8.21 2oeeA1 LEU 28 HA -0.05 -0.03 0.48 -0.75 4.35 3.99 2oeeA1 LEU 28 HB2 -0.04 0.18 0.20 -0.04 1.64 1.94 2oeeA1 LEU 28 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 2oeeA1 LEU 28 HG -0.04 0.02 0.05 -0.04 1.64 1.63 2oeeA1 LEU 28 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 2oeeA1 LEU 28 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 2oeeA1 TYR 29 H 0.05 0.65 -0.09 -0.55 8.29 8.34 2oeeA1 TYR 29 HA -0.19 0.02 0.49 -0.75 4.56 4.13 2oeeA1 TYR 29 HB2 -0.09 0.10 0.13 -0.04 3.06 3.15 2oeeA1 TYR 29 HB3 -0.09 0.08 0.19 -0.04 2.98 3.12 2oeeA1 TYR 29 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 2oeeA1 TYR 29 HE2 0.16 -0.01 -0.04 -0.04 6.85 6.93 2oeeA1 ASP 30 H 0.06 0.62 -0.12 -0.55 8.40 8.41 2oeeA1 ASP 30 HA -0.03 0.01 0.42 -0.75 4.63 4.29 2oeeA1 ASP 30 HB2 0.00 0.12 0.17 -0.04 2.71 2.96 2oeeA1 ASP 30 HB3 0.00 -0.07 -0.00 -0.04 2.70 2.59 2oeeA1 GLU 31 H -0.05 0.60 -0.14 -0.55 8.60 8.47 2oeeA1 GLU 31 HA -0.04 -0.02 0.44 -0.75 4.29 3.92 2oeeA1 GLU 31 HB2 -0.04 0.14 0.15 -0.04 2.09 2.30 2oeeA1 GLU 31 HB3 -0.06 0.08 0.17 -0.04 1.99 2.14 2oeeA1 GLU 31 HG2 -0.03 -0.05 -0.12 -0.04 2.34 2.10 2oeeA1 GLU 31 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 2oeeA1 VAL 32 H -0.16 0.69 -0.12 -0.55 8.24 8.10 2oeeA1 VAL 32 HA -0.13 -0.08 0.45 -0.75 4.13 3.62 2oeeA1 VAL 32 HB -0.39 0.16 0.15 -0.04 2.12 2.00 2oeeA1 VAL 32 HG13 -0.36 -0.03 -0.20 -0.04 0.97 0.34 2oeeA1 VAL 32 HG23 -0.22 -0.02 -0.04 -0.04 0.95 0.63 2oeeA1 ASN 33 H -0.25 0.51 -0.20 -0.55 8.53 8.05 2oeeA1 ASN 33 HA -0.12 0.04 0.48 -0.75 4.76 4.40 2oeeA1 ASN 33 HB2 -0.16 0.05 0.12 -0.04 2.88 2.85 2oeeA1 ASN 33 HB3 -0.09 -0.08 0.05 -0.04 2.79 2.63 2oeeA1 ASN 33 HD21 -1.53 -0.06 -0.02 -0.04 7.03 5.38 2oeeA1 ASN 33 HD22 -0.61 -0.03 -0.09 -0.04 7.74 6.96 2oeeA1 ALA 34 H -0.08 0.45 -0.30 -0.55 8.40 7.93 2oeeA1 ALA 34 HA -0.03 0.04 0.55 -0.75 4.34 4.15 2oeeA1 ALA 34 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 2oeeA1 ASP 35 H -0.06 0.40 -0.43 -0.55 8.40 7.77 2oeeA1 ASP 35 HA -0.02 0.04 0.79 -0.75 4.63 4.69 2oeeA1 ASP 35 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 2oeeA1 ASP 35 HB3 -0.05 0.15 0.27 -0.04 2.70 3.03 2oeeA1 GLU 36 H -0.01 0.20 0.12 -0.55 8.60 8.36 2oeeA1 GLU 36 HA -0.02 0.15 0.29 -0.75 4.29 3.95 2oeeA1 GLU 36 HB2 -0.01 0.07 0.10 -0.04 2.09 2.22 2oeeA1 GLU 36 HB3 -0.01 -0.05 0.16 -0.04 1.99 2.05 2oeeA1 GLU 36 HG2 -0.00 -0.00 -0.34 -0.04 2.34 1.95 2oeeA1 GLU 36 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.30 2oeeA1 SER 37 H -0.01 0.05 -0.11 -0.55 8.46 7.84 2oeeA1 SER 37 HA -0.01 0.09 0.51 -0.75 4.49 4.33 2oeeA1 SER 37 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2oeeA1 SER 37 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 2oeeA1 ALA 38 H -0.06 0.01 -0.16 -0.55 8.40 7.64 2oeeA1 ALA 38 HA -0.29 0.04 0.45 -0.75 4.34 3.79 2oeeA1 ALA 38 HB3 -0.23 0.01 0.12 -0.04 1.41 1.27 2oeeA1 LYS 39 H -0.06 0.72 -0.01 -0.55 8.42 8.52 2oeeA1 LYS 39 HA -0.01 -0.02 0.34 -0.75 4.32 3.88 2oeeA1 LYS 39 HB2 -0.05 0.18 0.12 -0.04 1.87 2.08 2oeeA1 LYS 39 HB3 -0.02 -0.03 0.10 -0.04 1.79 1.80 2oeeA1 LYS 39 HG2 0.01 -0.08 -0.20 -0.04 1.46 1.15 2oeeA1 LYS 39 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.36 2oeeA1 LYS 39 HD2 -0.02 0.26 0.04 -0.04 1.69 1.93 2oeeA1 LYS 39 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2oeeA1 LYS 39 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2oeeA1 LYS 39 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2oeeA1 ARG 40 H -0.01 0.38 -0.26 -0.55 8.46 8.01 2oeeA1 ARG 40 HA 0.01 -0.02 0.23 -0.75 4.34 3.81 2oeeA1 ARG 40 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 2oeeA1 ARG 40 HB3 -0.01 0.16 0.17 -0.04 1.80 2.09 2oeeA1 ARG 40 HG2 0.01 -0.02 0.12 -0.04 1.67 1.73 2oeeA1 ARG 40 HG3 0.00 -0.05 0.08 -0.04 1.67 1.67 2oeeA1 ARG 40 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 2oeeA1 ARG 40 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 2oeeA1 PHE 42 HA 0.04 -0.11 0.33 -0.75 4.62 4.13 2oeeA1 PHE 42 HB2 -0.08 -0.01 0.12 -0.04 3.15 3.14 2oeeA1 PHE 42 HB3 -0.06 0.10 0.10 -0.04 3.06 3.17 2oeeA1 PHE 42 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.18 2oeeA1 PHE 42 HE2 0.16 0.02 -0.02 -0.04 7.38 7.49 2oeeA1 PHE 42 HZ 0.18 0.02 -0.01 -0.04 7.32 7.47 2oeeA1 GLU 43 H 0.09 0.81 -0.49 -0.55 8.60 8.47 2oeeA1 GLU 43 HA -0.10 -0.00 0.49 -0.75 4.29 3.92 2oeeA1 GLU 43 HB2 0.02 0.11 0.10 -0.04 2.09 2.28 2oeeA1 GLU 43 HB3 -0.00 -0.10 -0.00 -0.04 1.99 1.85 2oeeA1 GLU 43 HG2 0.04 -0.07 0.01 -0.04 2.34 2.27 2oeeA1 GLU 43 HG3 0.09 0.15 0.02 -0.04 2.34 2.56 2oeeA1 ASN 44 H 0.02 0.66 0.30 -0.55 8.53 8.97 2oeeA1 ASN 44 HA -0.01 0.01 0.50 -0.75 4.76 4.51 2oeeA1 ASN 44 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 2oeeA1 ASN 44 HB3 0.03 0.09 0.11 -0.04 2.79 2.97 2oeeA1 ASN 44 HD21 0.00 -0.02 0.03 -0.04 7.03 7.00 2oeeA1 ASN 44 HD22 -0.00 -0.00 0.09 -0.04 7.74 7.78 2oeeA1 PHE 45 H 0.12 0.19 -0.27 -0.55 8.34 7.83 2oeeA1 PHE 45 HA -0.06 -0.01 0.50 -0.75 4.62 4.30 2oeeA1 PHE 45 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.06 2oeeA1 PHE 45 HB3 -0.16 0.26 0.12 -0.04 3.06 3.24 2oeeA1 PHE 45 HD2 -0.18 0.01 -0.16 -0.04 7.28 6.90 2oeeA1 PHE 45 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.20 2oeeA1 PHE 45 HZ 0.01 -0.00 -0.08 -0.04 7.32 7.21 2oeeA1 ARG 46 H -0.20 0.69 0.03 -0.55 8.46 8.44 2oeeA1 ARG 46 HA -0.48 0.03 0.54 -0.75 4.34 3.68 2oeeA1 ARG 46 HB2 -0.29 0.08 0.19 -0.04 1.90 1.84 2oeeA1 ARG 46 HB3 -0.20 -0.04 -0.02 -0.04 1.80 1.51 2oeeA1 ARG 46 HG2 -0.29 -0.02 0.05 -0.04 1.67 1.37 2oeeA1 ARG 46 HG3 -0.68 0.04 0.05 -0.04 1.67 1.04 2oeeA1 ARG 46 HD2 -0.46 -0.02 -0.02 -0.04 3.22 2.67 2oeeA1 ARG 46 HD3 -0.49 0.01 -0.06 -0.04 3.22 2.64 2oeeA1 ASP 47 H -0.13 0.44 -0.33 -0.55 8.40 7.83 2oeeA1 ASP 47 HA -0.09 0.02 0.19 -0.75 4.63 3.99 2oeeA1 ASP 47 HB2 -0.05 0.02 0.15 -0.04 2.71 2.79 2oeeA1 ASP 47 HB3 -0.05 -0.09 -0.01 -0.04 2.70 2.51 2oeeA1 VAL 48 H -0.09 0.58 -0.04 -0.55 8.24 8.14 2oeeA1 VAL 48 HA -0.06 -0.06 0.45 -0.75 4.13 3.70 2oeeA1 VAL 48 HB -0.07 0.10 0.21 -0.04 2.12 2.31 2oeeA1 VAL 48 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.83 2oeeA1 VAL 48 HG23 -0.02 0.01 0.10 -0.04 0.95 1.00 2oeeA1 GLN 49 H -0.27 0.39 -0.32 -0.55 8.47 7.72 2oeeA1 GLN 49 HA -0.11 0.07 0.99 -0.75 4.36 4.56 2oeeA1 GLN 49 HB2 -0.25 0.11 0.24 -0.04 2.15 2.22 2oeeA1 GLN 49 HB3 -0.16 -0.07 0.12 -0.04 2.02 1.87 2oeeA1 GLN 49 HG2 -0.25 -0.11 -0.03 -0.04 2.40 1.97 2oeeA1 GLN 49 HG3 -0.58 0.31 0.08 -0.04 2.39 2.15 2oeeA1 GLN 49 HE21 -0.23 -0.05 -0.02 -0.04 6.97 6.64 2oeeA1 GLN 49 HE22 -0.43 0.09 0.05 -0.04 7.69 7.36 2oeeA1 LEU 50 H -0.07 0.33 -0.15 -0.55 8.37 7.93 2oeeA1 LEU 50 HA -0.05 0.02 0.19 -0.75 4.35 3.76 2oeeA1 LEU 50 HB2 -0.06 0.37 -0.61 -0.04 1.64 1.30 2oeeA1 LEU 50 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 2oeeA1 LEU 50 HG -0.04 -0.03 -0.09 -0.04 1.64 1.44 2oeeA1 LEU 50 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2oeeA1 LEU 50 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2oeeA1 GLN 69 HA 0.01 -0.02 0.16 -0.75 4.36 3.76 2oeeA1 GLN 69 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 2oeeA1 GLN 69 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 2oeeA1 GLN 69 HG2 0.00 0.03 -0.02 -0.04 2.40 2.37 2oeeA1 GLN 69 HG3 0.00 0.02 -0.26 -0.04 2.39 2.11 2oeeA1 GLN 69 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 2oeeA1 GLN 69 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 2oeeA1 ALA 70 H 0.00 0.19 0.29 -0.55 8.40 8.34 2oeeA1 ALA 70 HA 0.01 0.10 0.31 -0.75 4.34 4.00 2oeeA1 ALA 70 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2oeeA1 GLN 71 H 0.03 0.20 -0.17 -0.55 8.47 7.99 2oeeA1 GLN 71 HA 0.03 0.08 0.22 -0.75 4.36 3.94 2oeeA1 GLN 71 HB2 0.06 0.12 -0.58 -0.04 2.15 1.70 2oeeA1 GLN 71 HB3 0.03 0.02 -0.12 -0.04 2.02 1.90 2oeeA1 GLN 71 HG2 0.04 0.00 0.20 -0.04 2.40 2.61 2oeeA1 GLN 71 HG3 0.06 0.05 -0.07 -0.04 2.39 2.39 2oeeA1 GLN 71 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 2oeeA1 GLN 71 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2oeeA1 LYS 72 H 0.04 -0.08 0.19 -0.55 8.42 8.02 2oeeA1 LYS 72 HA 0.05 0.51 1.34 -0.75 4.32 5.47 2oeeA1 LYS 72 HB2 0.02 0.09 -0.02 -0.04 1.87 1.93 2oeeA1 LYS 72 HB3 0.02 -0.59 -0.13 -0.04 1.79 1.06 2oeeA1 LYS 72 HG2 0.02 0.10 -0.29 -0.04 1.46 1.25 2oeeA1 LYS 72 HG3 0.03 0.08 -1.13 -0.04 1.46 0.40 2oeeA1 LYS 72 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 2oeeA1 LYS 72 HD3 0.02 0.02 -0.06 -0.04 1.68 1.61 2oeeA1 LYS 72 HE2 0.02 0.02 -0.10 -0.04 2.99 2.88 2oeeA1 LYS 72 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2oeeA1 THR 73 H 0.05 0.58 -0.12 -0.55 8.28 8.25 2oeeA1 THR 73 HA 0.07 -0.00 0.49 -0.75 4.39 4.19 2oeeA1 THR 73 HB 0.12 0.16 0.21 -0.04 4.32 4.76 2oeeA1 THR 73 HG23 0.19 -0.00 -0.08 -0.04 1.22 1.28 2oeeA1 VAL 74 H 0.13 0.33 0.02 -0.55 8.24 8.17 2oeeA1 VAL 74 HA 0.06 0.12 0.35 -0.75 4.13 3.91 2oeeA1 VAL 74 HB 0.08 0.11 -0.50 -0.04 2.12 1.77 2oeeA1 VAL 74 HG13 0.06 0.01 -0.08 -0.04 0.97 0.93 2oeeA1 VAL 74 HG23 0.27 0.04 -0.16 -0.04 0.95 1.07 2oeeA1 ALA 75 H 0.04 -0.10 -0.18 -0.55 8.40 7.60 2oeeA1 ALA 75 HA 0.00 0.09 0.44 -0.75 4.34 4.12 2oeeA1 ALA 75 HB3 0.02 0.06 0.09 -0.04 1.41 1.53 2oeeA1 LEU 76 H 0.02 0.22 -0.21 -0.55 8.37 7.86 2oeeA1 LEU 76 HA 0.01 0.01 0.45 -0.75 4.35 4.06 2oeeA1 LEU 76 HB2 0.02 -0.04 0.13 -0.04 1.64 1.72 2oeeA1 LEU 76 HB3 0.03 0.23 0.14 -0.04 1.64 1.99 2oeeA1 LEU 76 HG 0.01 0.05 -0.20 -0.04 1.64 1.46 2oeeA1 LEU 76 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 2oeeA1 LEU 76 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2oeeA1 VAL 77 H -0.06 0.40 -0.27 -0.55 8.24 7.76 2oeeA1 VAL 77 HA -0.04 0.03 0.14 -0.75 4.13 3.51 2oeeA1 VAL 77 HB -0.20 0.00 -0.03 -0.04 2.12 1.85 2oeeA1 VAL 77 HG13 -0.08 0.00 -0.01 -0.04 0.97 0.85 2oeeA1 VAL 77 HG23 -0.69 0.06 0.02 -0.04 0.95 0.31 2oeeA1 GLN 78 H -0.07 0.50 -0.10 -0.55 8.47 8.25 2oeeA1 GLN 78 HA -0.04 0.08 0.48 -0.75 4.36 4.13 2oeeA1 GLN 78 HB2 -0.02 0.03 0.11 -0.04 2.15 2.23 2oeeA1 GLN 78 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.95 2oeeA1 GLN 78 HG2 -0.05 0.01 0.03 -0.04 2.40 2.36 2oeeA1 GLN 78 HG3 -0.08 0.11 0.06 -0.04 2.39 2.44 2oeeA1 GLN 78 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 2oeeA1 GLN 78 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.67 2oeeA1 GLN 79 H 0.00 0.44 -0.36 -0.55 8.47 8.00 2oeeA1 GLN 79 HA -0.00 0.05 0.51 -0.75 4.36 4.17 2oeeA1 GLN 79 HB2 0.00 -0.11 0.13 -0.04 2.15 2.13 2oeeA1 GLN 79 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2oeeA1 GLN 79 HG2 0.02 0.37 0.15 -0.04 2.40 2.90 2oeeA1 GLN 79 HG3 0.04 -0.04 -0.31 -0.04 2.39 2.04 2oeeA1 GLN 79 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.86 2oeeA1 GLN 79 HE22 0.03 0.06 0.00 -0.04 7.69 7.74 2oeeA1 HIS 80 H 0.08 0.50 -0.46 -0.55 8.41 7.99 2oeeA1 HIS 80 HA -0.02 0.06 0.85 -0.75 4.63 4.76 2oeeA1 HIS 80 HB2 -0.02 0.08 0.06 -0.04 3.26 3.33 2oeeA1 HIS 80 HB3 -0.04 0.13 0.20 -0.04 3.20 3.45 2oeeA1 HIS 80 HD2 -0.02 0.05 -0.00 -0.04 6.97 6.96 2oeeA1 HIS 80 HE1 -0.05 0.03 0.02 -0.04 7.75 7.71 2oeeA1 GLU 81 H -0.28 0.15 0.13 -0.55 8.60 8.06 2oeeA1 GLU 81 HA -0.05 0.17 0.25 -0.75 4.29 3.91 2oeeA1 GLU 81 HB2 -0.10 0.07 0.12 -0.04 2.09 2.14 2oeeA1 GLU 81 HB3 -0.15 -0.07 0.16 -0.04 1.99 1.89 2oeeA1 GLU 81 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.23 2oeeA1 GLU 81 HG3 -0.05 -0.01 -0.19 -0.04 2.34 2.05 2oeeA1 LYS 82 H -0.18 0.07 -0.04 -0.55 8.42 7.71 2oeeA1 LYS 82 HA -0.01 0.08 0.33 -0.75 4.32 3.97 2oeeA1 LYS 82 HB2 0.05 -0.05 0.12 -0.04 1.87 1.94 2oeeA1 LYS 82 HB3 0.16 0.06 -0.05 -0.04 1.79 1.92 2oeeA1 LYS 82 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 2oeeA1 LYS 82 HG3 0.00 0.04 -0.06 -0.04 1.46 1.40 2oeeA1 LYS 82 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 2oeeA1 LYS 82 HD3 -0.02 -0.01 0.10 -0.04 1.68 1.71 2oeeA1 LYS 82 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 2oeeA1 LYS 82 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2oeeA1 ILE 83 H 0.54 0.05 -0.16 -0.55 8.25 8.12 2oeeA1 ILE 83 HA -0.13 0.03 0.53 -0.75 4.18 3.86 2oeeA1 ILE 83 HB 0.03 0.15 0.13 -0.04 1.89 2.16 2oeeA1 ILE 83 HG12 -0.21 0.05 0.06 -0.04 1.49 1.35 2oeeA1 ILE 83 HG13 -0.34 -0.19 0.07 -0.04 1.21 0.70 2oeeA1 ILE 83 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 2oeeA1 ILE 83 HD13 -0.32 0.01 0.11 -0.04 0.88 0.64 2oeeA1 SER 84 H 0.05 0.43 -0.25 -0.55 8.46 8.14 2oeeA1 SER 84 HA -0.02 0.02 0.39 -0.75 4.49 4.12 2oeeA1 SER 84 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 2oeeA1 SER 84 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.82 2oeeA1 GLN 85 H -0.01 0.35 -0.12 -0.55 8.47 8.14 2oeeA1 GLN 85 HA -0.01 0.00 0.50 -0.75 4.36 4.10 2oeeA1 GLN 85 HB2 -0.03 0.12 0.19 -0.04 2.15 2.39 2oeeA1 GLN 85 HB3 -0.02 -0.08 -0.00 -0.04 2.02 1.88 2oeeA1 GLN 85 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.34 2oeeA1 GLN 85 HG3 -0.02 0.20 0.06 -0.04 2.39 2.59 2oeeA1 GLN 85 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.81 2oeeA1 GLN 85 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 2oeeA1 LEU 86 H -0.06 0.45 -0.13 -0.55 8.37 8.08 2oeeA1 LEU 86 HA -0.05 -0.03 0.42 -0.75 4.35 3.94 2oeeA1 LEU 86 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.40 2oeeA1 LEU 86 HB3 -0.22 0.19 0.18 -0.04 1.64 1.74 2oeeA1 LEU 86 HG -0.17 0.02 0.07 -0.04 1.64 1.51 2oeeA1 LEU 86 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 2oeeA1 LEU 86 HD23 -0.92 0.00 0.00 -0.04 0.89 -0.06 2oeeA1 GLU 88 HA 0.02 -0.12 0.37 -0.75 4.29 3.80 2oeeA1 GLU 88 HB2 0.00 0.08 0.17 -0.04 2.09 2.29 2oeeA1 GLU 88 HB3 0.01 -0.10 -0.02 -0.04 1.99 1.84 2oeeA1 GLU 88 HG2 0.01 -0.09 0.07 -0.04 2.34 2.28 2oeeA1 GLU 88 HG3 0.01 0.13 0.14 -0.04 2.34 2.58 2oeeA1 ALA 89 H 0.00 0.70 -0.59 -0.55 8.40 7.97 2oeeA1 ALA 89 HA 0.01 -0.06 0.56 -0.75 4.34 4.09 2oeeA1 ALA 89 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2oeeA1 GLU 90 H 0.05 0.74 0.30 -0.55 8.60 9.14 2oeeA1 GLU 90 HA 0.06 0.01 0.54 -0.75 4.29 4.14 2oeeA1 GLU 90 HB2 0.11 -0.02 -0.03 -0.04 2.09 2.11 2oeeA1 GLU 90 HB3 0.11 -0.04 -0.05 -0.04 1.99 1.97 2oeeA1 GLU 90 HG2 0.12 -0.07 0.05 -0.04 2.34 2.40 2oeeA1 GLU 90 HG3 0.11 0.31 0.11 -0.04 2.34 2.83 2oeeA1 GLN 91 H 0.05 0.13 -0.21 -0.55 8.47 7.90 2oeeA1 GLN 91 HA 0.05 0.01 0.43 -0.75 4.36 4.10 2oeeA1 GLN 91 HB2 0.05 -0.04 0.08 -0.04 2.15 2.20 2oeeA1 GLN 91 HB3 0.03 0.10 0.11 -0.04 2.02 2.23 2oeeA1 GLN 91 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 2oeeA1 GLN 91 HG3 0.03 0.00 -0.13 -0.04 2.39 2.25 2oeeA1 GLN 91 HE21 0.03 -0.03 0.00 -0.04 6.97 6.92 2oeeA1 GLN 91 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 2oeeA1 ARG 92 H 0.03 0.56 -0.10 -0.55 8.46 8.40 2oeeA1 ARG 92 HA 0.02 -0.01 0.41 -0.75 4.34 4.00 2oeeA1 ARG 92 HB2 0.02 0.12 0.19 -0.04 1.90 2.19 2oeeA1 ARG 92 HB3 0.02 -0.11 0.15 -0.04 1.80 1.81 2oeeA1 ARG 92 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 2oeeA1 ARG 92 HG3 0.02 0.23 0.04 -0.04 1.67 1.92 2oeeA1 ARG 92 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 2oeeA1 ARG 92 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 2oeeA1 SER 94 HA 0.03 -0.16 0.21 -0.75 4.49 3.82 2oeeA1 SER 94 HB2 0.04 -0.00 0.11 -0.04 3.95 4.05 2oeeA1 SER 94 HB3 0.03 0.16 0.17 -0.04 3.93 4.25 2oeeA1 LEU 96 HA 0.01 -0.10 0.39 -0.75 4.35 3.90 2oeeA1 LEU 96 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 2oeeA1 LEU 96 HB3 0.03 0.05 -0.00 -0.04 1.64 1.67 2oeeA1 LEU 96 HG 0.02 -0.03 -0.26 -0.04 1.64 1.33 2oeeA1 LEU 96 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2oeeA1 LEU 96 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2oeeA1 ILE 97 H 0.02 0.33 -0.65 -0.55 8.25 7.40 2oeeA1 ILE 97 HA 0.01 -0.03 0.45 -0.75 4.18 3.86 2oeeA1 ILE 97 HB 0.02 0.19 0.12 -0.04 1.89 2.18 2oeeA1 ILE 97 HG12 0.03 0.11 -0.02 -0.04 1.49 1.57 2oeeA1 ILE 97 HG13 0.02 -0.00 0.01 -0.04 1.21 1.20 2oeeA1 ILE 97 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.82 2oeeA1 ILE 97 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 2oeeA1 GLY 98 H 0.01 0.76 0.34 -0.55 8.43 9.00 2oeeA1 GLY 98 HA2 0.01 -0.00 0.51 -0.51 4.01 4.02 2oeeA1 GLY 98 HA3 0.01 0.10 0.28 -0.51 4.01 3.89 2oeeA1 GLU 99 H 0.01 0.22 -0.22 -0.55 8.60 8.06 2oeeA1 GLU 99 HA 0.01 0.01 0.42 -0.75 4.29 3.97 2oeeA1 GLU 99 HB2 0.01 0.19 0.19 -0.04 2.09 2.43 2oeeA1 GLU 99 HB3 0.00 -0.05 0.00 -0.04 1.99 1.91 2oeeA1 GLU 99 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 2oeeA1 GLU 99 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 2oeeA1 LEU 100 H 0.00 0.61 -0.06 -0.55 8.37 8.38 2oeeA1 LEU 100 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 2oeeA1 LEU 100 HB2 -0.00 0.11 0.18 -0.04 1.64 1.88 2oeeA1 LEU 100 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.56 2oeeA1 LEU 100 HG 0.00 0.39 0.14 -0.04 1.64 2.12 2oeeA1 LEU 100 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2oeeA1 LEU 100 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 2oeeA1 ASN 101 H 0.00 0.57 -0.15 -0.55 8.53 8.41 2oeeA1 ASN 101 HA 0.01 -0.05 0.44 -0.75 4.76 4.41 2oeeA1 ASN 101 HB2 0.01 0.14 0.22 -0.04 2.88 3.21 2oeeA1 ASN 101 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 2oeeA1 ASN 101 HD21 0.01 -0.10 -0.01 -0.04 7.03 6.89 2oeeA1 ASN 101 HD22 0.01 0.40 -0.02 -0.04 7.74 8.09 2oeeA1 LYS 102 H 0.01 0.58 0.02 -0.55 8.42 8.47 2oeeA1 LYS 102 HA 0.01 -0.01 0.49 -0.75 4.32 4.05 2oeeA1 LYS 102 HB2 0.00 0.08 0.15 -0.04 1.87 2.07 2oeeA1 LYS 102 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 2oeeA1 LYS 102 HG2 0.00 -0.05 0.05 -0.04 1.46 1.41 2oeeA1 LYS 102 HG3 0.00 0.12 0.07 -0.04 1.46 1.62 2oeeA1 LYS 102 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 2oeeA1 LYS 102 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2oeeA1 LYS 102 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2oeeA1 LYS 102 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 2oeeA1 ILE 103 H 0.00 0.54 -0.20 -0.55 8.25 8.04 2oeeA1 ILE 103 HA 0.01 -0.03 0.52 -0.75 4.18 3.92 2oeeA1 ILE 103 HB -0.00 0.16 0.22 -0.04 1.89 2.23 2oeeA1 ILE 103 HG12 0.00 -0.07 0.04 -0.04 1.49 1.41 2oeeA1 ILE 103 HG13 0.00 0.15 0.06 -0.04 1.21 1.38 2oeeA1 ILE 103 HG23 -0.00 -0.04 -0.13 -0.04 0.93 0.72 2oeeA1 ILE 103 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.75 2oeeA1 ILE 104 H 0.01 0.53 -0.01 -0.55 8.25 8.23 2oeeA1 ILE 104 HA 0.02 0.00 0.14 -0.75 4.18 3.59 2oeeA1 ILE 104 HB 0.08 -0.11 0.12 -0.04 1.89 1.94 2oeeA1 ILE 104 HG12 0.02 0.19 0.19 -0.04 1.49 1.85 2oeeA1 ILE 104 HG13 0.05 0.06 0.14 -0.04 1.21 1.42 2oeeA1 ILE 104 HG23 -0.03 0.02 0.04 -0.04 0.93 0.93 2oeeA1 ILE 104 HD13 0.08 -0.05 0.02 -0.04 0.88 0.89 2oeeA1 LYS 106 HA 0.02 -0.10 0.36 -0.75 4.32 3.84 2oeeA1 LYS 106 HB2 0.01 0.37 0.16 -0.04 1.87 2.37 2oeeA1 LYS 106 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.68 2oeeA1 LYS 106 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2oeeA1 LYS 106 HG3 0.01 -0.11 0.07 -0.04 1.46 1.39 2oeeA1 LYS 106 HD2 0.01 0.11 0.11 -0.04 1.69 1.87 2oeeA1 LYS 106 HD3 0.01 -0.09 0.02 -0.04 1.68 1.58 2oeeA1 LYS 106 HE2 0.01 -0.01 0.13 -0.04 2.99 3.08 2oeeA1 LYS 106 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 2oeeA1 PRO 107 HA 0.02 0.03 0.61 -0.51 4.44 4.60 2oeeA1 PRO 107 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 2oeeA1 PRO 107 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 2oeeA1 PRO 107 HG2 0.03 0.06 0.27 -0.04 2.03 2.35 2oeeA1 PRO 107 HG3 0.03 -0.01 0.15 -0.04 2.03 2.15 2oeeA1 PRO 107 HD2 0.03 0.48 0.04 -0.04 3.68 4.18 2oeeA1 PRO 107 HD3 0.02 0.04 0.07 -0.04 3.65 3.74 2oeeA1 LEU 108 H 0.04 0.28 -0.19 -0.55 8.37 7.94 2oeeA1 LEU 108 HA 0.12 0.06 0.50 -0.75 4.35 4.27 2oeeA1 LEU 108 HB2 0.02 0.06 0.00 -0.04 1.64 1.67 2oeeA1 LEU 108 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2oeeA1 LEU 108 HG 0.02 0.05 0.01 -0.04 1.64 1.68 2oeeA1 LEU 108 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 2oeeA1 LEU 108 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 2oeeA1 GLU 109 H 0.04 0.17 -0.14 -0.55 8.60 8.13 2oeeA1 GLU 109 HA 0.07 -0.01 0.44 -0.75 4.29 4.04 2oeeA1 GLU 109 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 2oeeA1 GLU 109 HB3 0.03 0.16 0.18 -0.04 1.99 2.31 2oeeA1 GLU 109 HG2 0.03 0.04 -0.20 -0.04 2.34 2.17 2oeeA1 GLU 109 HG3 0.03 -0.05 0.02 -0.04 2.34 2.29 2oeeA1 GLU 110 H 0.04 0.55 -0.17 -0.55 8.60 8.47 2oeeA1 GLU 110 HA 0.03 0.01 0.39 -0.75 4.29 3.96 2oeeA1 GLU 110 HB2 0.02 0.10 0.15 -0.04 2.09 2.33 2oeeA1 GLU 110 HB3 0.01 -0.07 0.01 -0.04 1.99 1.90 2oeeA1 GLU 110 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 2oeeA1 GLU 110 HG3 0.02 0.10 0.03 -0.04 2.34 2.45 2oeeA1 LEU 111 H 0.07 0.29 -0.28 -0.55 8.37 7.90 2oeeA1 LEU 111 HA -0.04 -0.04 0.35 -0.75 4.35 3.87 2oeeA1 LEU 111 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 2oeeA1 LEU 111 HB3 0.12 0.11 0.19 -0.04 1.64 2.03 2oeeA1 LEU 111 HG -0.43 -0.02 -0.16 -0.04 1.64 0.98 2oeeA1 LEU 111 HD13 -0.10 -0.02 0.05 -0.04 0.93 0.82 2oeeA1 LEU 111 HD23 -0.00 -0.03 -0.00 -0.04 0.89 0.82 2oeeA1 TYR 112 H 0.25 0.39 -0.21 -0.55 8.29 8.17 2oeeA1 TYR 112 HA -0.00 0.09 0.41 -0.75 4.56 4.29 2oeeA1 TYR 112 HB2 -0.00 0.09 0.07 -0.04 3.06 3.18 2oeeA1 TYR 112 HB3 -0.00 -0.06 0.05 -0.04 2.98 2.93 2oeeA1 TYR 112 HD2 -0.01 0.17 0.03 -0.04 7.15 7.30 2oeeA1 TYR 112 HE2 -0.01 -0.04 -0.02 -0.04 6.85 6.75