============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 20 1.040 3.688 -2.459 -10.666 -99.200 -91.000 TRP6 20 1.020 3.683 -2.634 -13.020 -99.200 -91.000 PHE 27 1.000 -7.303 -3.207 -3.760 -99.200 -91.000 PHE 30 1.000 -1.038 -5.517 -9.748 -99.200 -91.000 PHE 41 1.000 -5.129 2.690 0.733 -99.200 -91.000 TYR 42 0.840 -1.567 9.662 -4.327 -99.200 -91.000 TRP 45 1.040 -7.118 16.217 -0.718 -99.200 -91.000 TRP6 45 1.020 -6.601 15.370 1.422 -99.200 -91.000 HIS 48 0.900 2.874 16.146 6.461 -99.200 -91.000 PHE 52 1.000 6.508 7.186 1.959 -99.200 -91.000 TYR 56 0.840 5.303 3.608 -1.878 -99.200 -91.000 PHE 87 1.000 -6.803 -2.526 2.228 -99.200 -91.000 TYR 92 0.840 -5.555 9.783 2.889 -99.200 -91.000 TYR 106 0.840 4.853 -0.048 7.844 -99.200 -91.000 TRP 127 1.040 4.353 -12.070 8.588 -99.200 -91.000 TRP6 127 1.020 2.040 -11.790 8.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj1A20 GLY 1 HA2 -0.00 -0.10 0.23 -0.51 4.01 3.63 2dj1A20 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 2dj1A20 SER 2 H -0.00 0.05 0.10 -0.55 8.46 8.06 2dj1A20 SER 2 HA -0.00 0.13 0.64 -0.75 4.49 4.50 2dj1A20 SER 2 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2dj1A20 SER 2 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.92 2dj1A20 SER 3 H -0.00 0.24 0.22 -0.55 8.46 8.38 2dj1A20 SER 3 HA -0.01 0.06 0.47 -0.75 4.49 4.25 2dj1A20 SER 3 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.99 2dj1A20 SER 3 HB3 -0.01 0.16 -0.27 -0.04 3.93 3.76 2dj1A20 GLY 4 H -0.01 0.15 0.13 -0.55 8.43 8.16 2dj1A20 GLY 4 HA2 -0.01 0.10 0.75 -0.51 4.01 4.34 2dj1A20 GLY 4 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2dj1A20 SER 5 H -0.01 0.08 0.19 -0.55 8.46 8.18 2dj1A20 SER 5 HA -0.01 0.19 0.73 -0.75 4.49 4.65 2dj1A20 SER 5 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2dj1A20 SER 5 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 2dj1A20 SER 6 H -0.01 0.16 0.21 -0.55 8.46 8.28 2dj1A20 SER 6 HA -0.01 0.11 0.35 -0.75 4.49 4.18 2dj1A20 SER 6 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.07 2dj1A20 SER 6 HB3 -0.01 0.20 -0.24 -0.04 3.93 3.84 2dj1A20 GLY 7 H -0.01 0.23 0.14 -0.55 8.43 8.24 2dj1A20 GLY 7 HA2 -0.00 0.17 0.77 -0.51 4.01 4.44 2dj1A20 GLY 7 HA3 -0.01 0.04 0.27 -0.51 4.01 3.81 2dj1A20 ASP 8 H -0.00 0.16 0.12 -0.55 8.40 8.13 2dj1A20 ASP 8 HA -0.00 0.17 0.87 -0.75 4.63 4.91 2dj1A20 ASP 8 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 2dj1A20 ASP 8 HB3 0.00 0.00 0.06 -0.04 2.70 2.73 2dj1A20 ASP 9 H -0.00 0.36 0.20 -0.55 8.40 8.41 2dj1A20 ASP 9 HA 0.00 0.05 0.53 -0.75 4.63 4.46 2dj1A20 ASP 9 HB2 -0.01 0.03 -0.22 -0.04 2.71 2.47 2dj1A20 ASP 9 HB3 -0.00 -0.01 -0.09 -0.04 2.70 2.55 2dj1A20 ASP 10 H 0.01 0.07 0.06 -0.55 8.40 8.00 2dj1A20 ASP 10 HA 0.01 0.27 0.94 -0.75 4.63 5.10 2dj1A20 ASP 10 HB2 0.02 -0.05 0.15 -0.04 2.71 2.78 2dj1A20 ASP 10 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2dj1A20 LEU 11 H 0.02 0.07 0.14 -0.55 8.37 8.05 2dj1A20 LEU 11 HA 0.04 0.00 0.33 -0.75 4.35 3.97 2dj1A20 LEU 11 HB2 0.04 0.06 0.17 -0.04 1.64 1.87 2dj1A20 LEU 11 HB3 0.03 -0.01 0.11 -0.04 1.64 1.74 2dj1A20 LEU 11 HG 0.01 0.10 -0.85 -0.04 1.64 0.85 2dj1A20 LEU 11 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.79 2dj1A20 LEU 11 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 2dj1A20 GLU 12 H 0.04 -0.12 -0.34 -0.55 8.60 7.63 2dj1A20 GLU 12 HA 0.05 0.19 0.51 -0.75 4.29 4.29 2dj1A20 GLU 12 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 2dj1A20 GLU 12 HB3 0.05 -0.07 -0.06 -0.04 1.99 1.87 2dj1A20 GLU 12 HG2 0.08 0.03 -0.00 -0.04 2.34 2.41 2dj1A20 GLU 12 HG3 0.06 0.07 0.10 -0.04 2.34 2.53 2dj1A20 VAL 13 H 0.11 0.24 0.20 -0.55 8.24 8.24 2dj1A20 VAL 13 HA 0.10 0.09 0.79 -0.75 4.13 4.36 2dj1A20 VAL 13 HB 0.15 0.01 0.02 -0.04 2.12 2.25 2dj1A20 VAL 13 HG13 0.11 0.05 -0.01 -0.04 0.97 1.08 2dj1A20 VAL 13 HG23 0.12 0.01 -0.29 -0.04 0.95 0.74 2dj1A20 LYS 14 H 0.12 0.19 0.21 -0.55 8.42 8.38 2dj1A20 LYS 14 HA 0.12 0.20 0.78 -0.75 4.32 4.67 2dj1A20 LYS 14 HB2 0.06 -0.00 0.11 -0.04 1.87 1.99 2dj1A20 LYS 14 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 2dj1A20 LYS 14 HG2 0.04 0.05 0.01 -0.04 1.46 1.52 2dj1A20 LYS 14 HG3 0.06 -0.03 -0.08 -0.04 1.46 1.37 2dj1A20 LYS 14 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 2dj1A20 LYS 14 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 2dj1A20 LYS 14 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2dj1A20 LYS 14 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2dj1A20 GLU 15 H -0.04 0.23 0.17 -0.55 8.60 8.42 2dj1A20 GLU 15 HA -0.21 0.24 0.60 -0.75 4.29 4.17 2dj1A20 GLU 15 HB2 -1.00 -0.02 -0.28 -0.04 2.09 0.75 2dj1A20 GLU 15 HB3 -0.88 0.11 -0.35 -0.04 1.99 0.83 2dj1A20 GLU 15 HG2 -0.24 0.00 0.00 -0.04 2.34 2.07 2dj1A20 GLU 15 HG3 -0.32 -0.12 -0.27 -0.04 2.34 1.59 2dj1A20 GLU 16 H -0.23 0.77 0.01 -0.55 8.60 8.61 2dj1A20 GLU 16 HA -0.13 0.17 0.97 -0.75 4.29 4.54 2dj1A20 GLU 16 HB2 -0.09 0.09 0.14 -0.04 2.09 2.19 2dj1A20 GLU 16 HB3 -0.10 0.01 0.05 -0.04 1.99 1.91 2dj1A20 GLU 16 HG2 -0.07 0.08 -0.07 -0.04 2.34 2.23 2dj1A20 GLU 16 HG3 -0.05 -0.02 -0.21 -0.04 2.34 2.02 2dj1A20 ASN 17 H -0.16 0.24 0.03 -0.55 8.53 8.08 2dj1A20 ASN 17 HA -0.15 0.07 0.30 -0.75 4.76 4.23 2dj1A20 ASN 17 HB2 -0.13 0.21 -0.09 -0.04 2.88 2.83 2dj1A20 ASN 17 HB3 -0.13 0.02 0.25 -0.04 2.79 2.89 2dj1A20 ASN 17 HD21 -0.10 0.04 -0.16 -0.04 7.03 6.77 2dj1A20 ASN 17 HD22 -0.08 0.01 -0.05 -0.04 7.74 7.58 2dj1A20 GLY 18 H -0.33 0.02 -0.40 -0.55 8.43 7.17 2dj1A20 GLY 18 HA2 -0.43 0.04 0.22 -0.51 4.01 3.34 2dj1A20 GLY 18 HA3 -0.25 0.24 0.73 -0.51 4.01 4.21 2dj1A20 VAL 19 H -0.26 0.36 -0.62 -0.55 8.24 7.17 2dj1A20 VAL 19 HA -0.17 0.23 0.52 -0.75 4.13 3.96 2dj1A20 VAL 19 HB -0.10 0.03 0.17 -0.04 2.12 2.18 2dj1A20 VAL 19 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 2dj1A20 VAL 19 HG23 -0.19 -0.00 -0.14 -0.04 0.95 0.57 2dj1A20 TRP 20 H -0.02 0.72 0.39 -0.55 7.97 8.51 2dj1A20 TRP 20 HA -0.07 0.12 0.60 -0.75 4.62 4.51 2dj1A20 TRP 20 HB2 -0.22 0.02 0.06 -0.04 3.23 3.04 2dj1A20 TRP 20 HB3 -0.25 -0.01 0.01 -0.04 3.23 2.93 2dj1A20 TRP 20 HD1 -0.01 0.23 0.07 -0.04 7.22 7.46 2dj1A20 TRP 20 HE1 0.03 0.03 0.04 -0.04 10.20 10.26 2dj1A20 TRP 20 HE3 0.01 0.15 -0.19 -0.04 7.59 7.51 2dj1A20 TRP 20 HZ2 0.03 0.03 -0.03 -0.04 7.44 7.42 2dj1A20 TRP 20 HZ3 0.04 0.04 -0.13 -0.04 7.13 7.04 2dj1A20 TRP 20 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.12 2dj1A20 VAL 21 H 0.19 0.66 0.20 -0.55 8.24 8.74 2dj1A20 VAL 21 HA 0.03 0.25 1.01 -0.75 4.13 4.67 2dj1A20 VAL 21 HB 0.06 -0.15 0.19 -0.04 2.12 2.18 2dj1A20 VAL 21 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.88 2dj1A20 VAL 21 HG23 0.02 0.01 -0.19 -0.04 0.95 0.74 2dj1A20 LEU 22 H -0.05 0.35 0.09 -0.55 8.37 8.22 2dj1A20 LEU 22 HA -0.09 0.17 0.65 -0.75 4.35 4.33 2dj1A20 LEU 22 HB2 -0.08 0.01 -0.12 -0.04 1.64 1.41 2dj1A20 LEU 22 HB3 -0.06 -0.09 -0.08 -0.04 1.64 1.38 2dj1A20 LEU 22 HG -0.43 -0.01 -0.23 -0.04 1.64 0.93 2dj1A20 LEU 22 HD13 -0.48 0.02 -0.15 -0.04 0.93 0.28 2dj1A20 LEU 22 HD23 -1.17 0.06 -0.14 -0.04 0.89 -0.41 2dj1A20 ASN 23 H 0.11 0.24 0.01 -0.55 8.53 8.34 2dj1A20 ASN 23 HA 0.11 0.12 0.46 -0.75 4.76 4.70 2dj1A20 ASN 23 HB2 0.06 -0.11 0.04 -0.04 2.88 2.83 2dj1A20 ASN 23 HB3 0.05 0.19 0.06 -0.04 2.79 3.05 2dj1A20 ASN 23 HD21 0.04 0.14 -0.11 -0.04 7.03 7.06 2dj1A20 ASN 23 HD22 0.04 0.16 -0.50 -0.04 7.74 7.40 2dj1A20 ASP 24 H 0.05 0.22 0.12 -0.55 8.40 8.25 2dj1A20 ASP 24 HA 0.05 0.07 0.34 -0.75 4.63 4.34 2dj1A20 ASP 24 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 2dj1A20 ASP 24 HB3 -0.01 -0.09 0.15 -0.04 2.70 2.71 2dj1A20 GLY 25 H 0.08 -0.08 -0.85 -0.55 8.43 7.03 2dj1A20 GLY 25 HA2 0.06 0.16 0.59 -0.51 4.01 4.31 2dj1A20 GLY 25 HA3 0.06 0.05 0.26 -0.51 4.01 3.87 2dj1A20 ASN 26 H 0.10 0.14 0.05 -0.55 8.53 8.27 2dj1A20 ASN 26 HA 0.09 0.19 0.89 -0.75 4.76 5.17 2dj1A20 ASN 26 HB2 0.10 0.12 0.11 -0.04 2.88 3.16 2dj1A20 ASN 26 HB3 0.07 0.03 -0.04 -0.04 2.79 2.81 2dj1A20 ASN 26 HD21 0.05 0.07 0.05 -0.04 7.03 7.16 2dj1A20 ASN 26 HD22 0.02 0.21 0.16 -0.04 7.74 8.09 2dj1A20 PHE 27 H 0.23 0.28 -0.25 -0.55 8.34 8.05 2dj1A20 PHE 27 HA 0.04 0.08 0.42 -0.75 4.62 4.40 2dj1A20 PHE 27 HB2 0.06 -0.09 -0.47 -0.04 3.15 2.60 2dj1A20 PHE 27 HB3 0.07 0.00 -0.03 -0.04 3.06 3.07 2dj1A20 PHE 27 HD2 0.07 -0.04 -0.29 -0.04 7.28 6.98 2dj1A20 PHE 27 HE2 0.12 0.04 -0.19 -0.04 7.38 7.30 2dj1A20 PHE 27 HZ 0.38 0.05 -0.18 -0.04 7.32 7.53 2dj1A20 ASP 28 H 0.26 0.14 -0.09 -0.55 8.40 8.16 2dj1A20 ASP 28 HA 0.13 0.17 0.38 -0.75 4.63 4.55 2dj1A20 ASP 28 HB2 0.18 -0.01 0.04 -0.04 2.71 2.88 2dj1A20 ASP 28 HB3 0.11 0.00 0.01 -0.04 2.70 2.77 2dj1A20 ASN 29 H 0.09 0.04 -0.23 -0.55 8.53 7.88 2dj1A20 ASN 29 HA 0.02 0.10 0.31 -0.75 4.76 4.44 2dj1A20 ASN 29 HB2 0.07 -0.07 0.08 -0.04 2.88 2.92 2dj1A20 ASN 29 HB3 0.02 0.08 -0.02 -0.04 2.79 2.83 2dj1A20 ASN 29 HD21 0.01 0.03 0.01 -0.04 7.03 7.05 2dj1A20 ASN 29 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 2dj1A20 PHE 30 H 0.14 0.16 -0.48 -0.55 8.34 7.60 2dj1A20 PHE 30 HA -0.12 0.08 0.33 -0.75 4.62 4.15 2dj1A20 PHE 30 HB2 -0.10 0.06 0.14 -0.04 3.15 3.21 2dj1A20 PHE 30 HB3 -0.17 -0.03 0.13 -0.04 3.06 2.96 2dj1A20 PHE 30 HD2 -0.22 0.01 -0.18 -0.04 7.28 6.85 2dj1A20 PHE 30 HE2 -0.54 0.01 -0.11 -0.04 7.38 6.70 2dj1A20 PHE 30 HZ -0.82 0.02 -0.09 -0.04 7.32 6.38 2dj1A20 VAL 31 H 0.07 0.37 -0.17 -0.55 8.24 7.97 2dj1A20 VAL 31 HA -0.05 0.03 0.24 -0.75 4.13 3.59 2dj1A20 VAL 31 HB -0.04 -0.01 -0.02 -0.04 2.12 2.01 2dj1A20 VAL 31 HG13 -0.24 -0.05 -0.02 -0.04 0.97 0.61 2dj1A20 VAL 31 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 2dj1A20 ALA 32 H -0.04 0.16 -0.96 -0.55 8.40 7.01 2dj1A20 ALA 32 HA -0.02 -0.05 0.30 -0.75 4.34 3.81 2dj1A20 ALA 32 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 2dj1A20 ASP 33 H -0.17 0.38 -0.31 -0.55 8.40 7.76 2dj1A20 ASP 33 HA -0.09 0.15 0.79 -0.75 4.63 4.72 2dj1A20 ASP 33 HB2 -0.12 -0.06 0.01 -0.04 2.71 2.50 2dj1A20 ASP 33 HB3 -0.21 0.04 0.14 -0.04 2.70 2.62 2dj1A20 LYS 34 H -0.10 0.63 -0.49 -0.55 8.42 7.90 2dj1A20 LYS 34 HA -0.13 0.08 0.75 -0.75 4.32 4.27 2dj1A20 LYS 34 HB2 -0.12 -0.03 -0.02 -0.04 1.87 1.66 2dj1A20 LYS 34 HB3 -0.10 -0.06 -0.15 -0.04 1.79 1.44 2dj1A20 LYS 34 HG2 -0.40 0.10 -0.80 -0.04 1.46 0.32 2dj1A20 LYS 34 HG3 -0.57 -0.08 -0.31 -0.04 1.46 0.46 2dj1A20 LYS 34 HD2 -0.23 -0.07 -0.06 -0.04 1.69 1.29 2dj1A20 LYS 34 HD3 -0.20 0.02 0.07 -0.04 1.68 1.53 2dj1A20 LYS 34 HE2 -0.93 -0.07 -0.07 -0.04 2.99 1.88 2dj1A20 LYS 34 HE3 -0.36 -0.03 -0.01 -0.04 2.99 2.54 2dj1A20 ASP 35 H -0.06 0.17 0.12 -0.55 8.40 8.08 2dj1A20 ASP 35 HA -0.02 0.10 0.59 -0.75 4.63 4.55 2dj1A20 ASP 35 HB2 -0.02 0.04 0.12 -0.04 2.71 2.80 2dj1A20 ASP 35 HB3 -0.00 0.06 0.08 -0.04 2.70 2.80 2dj1A20 THR 36 H -0.04 0.11 0.00 -0.55 8.28 7.81 2dj1A20 THR 36 HA -0.03 0.33 0.94 -0.75 4.39 4.88 2dj1A20 THR 36 HB -0.04 -0.02 0.10 -0.04 4.32 4.32 2dj1A20 THR 36 HG23 -0.09 -0.01 -0.15 -0.04 1.22 0.94 2dj1A20 VAL 37 H -0.01 0.51 0.20 -0.55 8.24 8.39 2dj1A20 VAL 37 HA 0.02 0.19 1.06 -0.75 4.13 4.64 2dj1A20 VAL 37 HB -0.02 -0.08 0.04 -0.04 2.12 2.02 2dj1A20 VAL 37 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 2dj1A20 VAL 37 HG23 0.05 0.02 -0.29 -0.04 0.95 0.69 2dj1A20 LEU 38 H 0.01 0.44 0.21 -0.55 8.37 8.48 2dj1A20 LEU 38 HA -0.03 0.06 0.81 -0.75 4.35 4.44 2dj1A20 LEU 38 HB2 -0.02 0.03 0.03 -0.04 1.64 1.63 2dj1A20 LEU 38 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.67 2dj1A20 LEU 38 HG 0.07 0.01 -0.27 -0.04 1.64 1.41 2dj1A20 LEU 38 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 2dj1A20 LEU 38 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 2dj1A20 LEU 39 H -0.07 0.61 0.37 -0.55 8.37 8.74 2dj1A20 LEU 39 HA -0.13 0.33 0.99 -0.75 4.35 4.78 2dj1A20 LEU 39 HB2 -0.33 -0.04 -0.07 -0.04 1.64 1.15 2dj1A20 LEU 39 HB3 -0.41 -0.09 -0.09 -0.04 1.64 1.01 2dj1A20 LEU 39 HG -0.12 0.10 -0.45 -0.04 1.64 1.13 2dj1A20 LEU 39 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.61 2dj1A20 LEU 39 HD23 -0.19 0.01 -0.24 -0.04 0.89 0.43 2dj1A20 GLU 40 H -0.23 0.30 0.30 -0.55 8.60 8.42 2dj1A20 GLU 40 HA -0.14 0.23 1.12 -0.75 4.29 4.74 2dj1A20 GLU 40 HB2 -0.17 0.03 -0.08 -0.04 2.09 1.83 2dj1A20 GLU 40 HB3 -0.25 -0.00 0.11 -0.04 1.99 1.80 2dj1A20 GLU 40 HG2 -0.12 0.09 -0.11 -0.04 2.34 2.16 2dj1A20 GLU 40 HG3 -0.58 -0.04 -0.10 -0.04 2.34 1.58 2dj1A20 PHE 41 H 0.12 0.72 0.39 -0.55 8.34 9.02 2dj1A20 PHE 41 HA -0.01 0.31 0.98 -0.75 4.62 5.15 2dj1A20 PHE 41 HB2 0.10 0.06 0.20 -0.04 3.15 3.47 2dj1A20 PHE 41 HB3 0.18 -0.08 0.18 -0.04 3.06 3.29 2dj1A20 PHE 41 HD2 -0.03 0.03 -0.01 -0.04 7.28 7.24 2dj1A20 PHE 41 HE2 -0.19 -0.03 -0.19 -0.04 7.38 6.93 2dj1A20 PHE 41 HZ -0.45 0.02 -0.18 -0.04 7.32 6.67 2dj1A20 TYR 42 H -0.16 0.32 0.44 -0.55 8.29 8.33 2dj1A20 TYR 42 HA -0.02 0.09 0.75 -0.75 4.56 4.63 2dj1A20 TYR 42 HB2 -0.12 -0.05 0.09 -0.04 3.06 2.94 2dj1A20 TYR 42 HB3 -0.07 0.09 -0.26 -0.04 2.98 2.70 2dj1A20 TYR 42 HD2 -0.17 0.05 -0.33 -0.04 7.15 6.65 2dj1A20 TYR 42 HE2 -0.11 0.01 -0.22 -0.04 6.85 6.48 2dj1A20 ALA 43 H -0.16 0.19 0.14 -0.55 8.40 8.03 2dj1A20 ALA 43 HA -0.91 0.20 0.97 -0.75 4.34 3.85 2dj1A20 ALA 43 HB3 -2.09 0.01 -0.03 -0.04 1.41 -0.73 2dj1A20 PRO 44 HA -0.05 0.15 0.45 -0.51 4.44 4.48 2dj1A20 PRO 44 HB2 -0.00 0.09 -0.02 -0.04 2.28 2.31 2dj1A20 PRO 44 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2dj1A20 PRO 44 HG2 -0.13 0.05 0.08 -0.04 2.03 1.99 2dj1A20 PRO 44 HG3 -0.09 0.07 0.06 -0.04 2.03 2.04 2dj1A20 PRO 44 HD2 -0.98 0.10 0.26 -0.04 3.68 3.02 2dj1A20 PRO 44 HD3 -0.43 0.14 0.17 -0.04 3.65 3.49 2dj1A20 TRP 45 H -1.12 0.08 -0.16 -0.55 7.97 6.23 2dj1A20 TRP 45 HA 0.02 0.21 0.60 -0.75 4.62 4.69 2dj1A20 TRP 45 HB2 0.01 0.03 0.11 -0.04 3.23 3.34 2dj1A20 TRP 45 HB3 0.00 0.04 0.05 -0.04 3.23 3.28 2dj1A20 TRP 45 HD1 -0.02 0.03 0.00 -0.04 7.22 7.19 2dj1A20 TRP 45 HE1 -0.07 0.03 0.01 -0.04 10.20 10.13 2dj1A20 TRP 45 HE3 0.01 0.01 -0.45 -0.04 7.59 7.13 2dj1A20 TRP 45 HZ2 -0.09 0.04 -0.05 -0.04 7.44 7.29 2dj1A20 TRP 45 HZ3 0.05 0.01 -0.09 -0.04 7.13 7.06 2dj1A20 TRP 45 HH2 0.13 0.04 -0.10 -0.04 7.19 7.22 2dj1A20 CYS 46 H -0.28 0.21 -0.72 -0.55 8.50 7.16 2dj1A20 CYS 46 HA 0.23 0.19 0.88 -0.75 4.58 5.12 2dj1A20 CYS 46 HB2 -0.31 0.01 -0.03 -0.04 2.97 2.60 2dj1A20 CYS 46 HB3 -0.18 0.07 0.10 -0.04 2.97 2.92 2dj1A20 GLY 47 H 0.17 0.20 0.19 -0.55 8.43 8.44 2dj1A20 GLY 47 HA2 0.04 0.23 0.70 -0.51 4.01 4.47 2dj1A20 GLY 47 HA3 0.06 0.12 0.32 -0.51 4.01 4.01 2dj1A20 HIS 48 H 0.27 0.09 0.06 -0.55 8.41 8.29 2dj1A20 HIS 48 HA 0.03 0.12 0.43 -0.75 4.63 4.45 2dj1A20 HIS 48 HB2 0.04 -0.01 0.11 -0.04 3.26 3.37 2dj1A20 HIS 48 HB3 0.02 0.07 0.05 -0.04 3.20 3.29 2dj1A20 HIS 48 HD2 0.06 -0.10 0.10 -0.04 6.97 6.99 2dj1A20 HIS 48 HE1 0.02 0.03 0.04 -0.04 7.75 7.81 2dj1A20 CYS 49 H 0.09 0.11 -0.45 -0.55 8.50 7.70 2dj1A20 CYS 49 HA 0.10 0.07 0.39 -0.75 4.58 4.39 2dj1A20 CYS 49 HB2 -0.06 0.02 0.01 -0.04 2.97 2.89 2dj1A20 CYS 49 HB3 0.02 -0.09 0.07 -0.04 2.97 2.93 2dj1A20 LYS 50 H 0.01 0.28 -0.44 -0.55 8.42 7.72 2dj1A20 LYS 50 HA -0.04 0.04 0.38 -0.75 4.32 3.94 2dj1A20 LYS 50 HB2 -0.01 0.20 0.16 -0.04 1.87 2.19 2dj1A20 LYS 50 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 2dj1A20 LYS 50 HG2 -0.03 -0.01 0.08 -0.04 1.46 1.46 2dj1A20 LYS 50 HG3 -0.01 -0.02 0.16 -0.04 1.46 1.55 2dj1A20 LYS 50 HD2 0.01 -0.06 0.17 -0.04 1.69 1.77 2dj1A20 LYS 50 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.68 2dj1A20 LYS 50 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 2dj1A20 LYS 50 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 2dj1A20 GLN 51 H 0.02 0.29 -0.32 -0.55 8.47 7.92 2dj1A20 GLN 51 HA 0.01 0.10 0.55 -0.75 4.36 4.27 2dj1A20 GLN 51 HB2 0.04 0.13 0.15 -0.04 2.15 2.44 2dj1A20 GLN 51 HB3 0.04 -0.02 0.07 -0.04 2.02 2.06 2dj1A20 GLN 51 HG2 -0.02 0.00 0.03 -0.04 2.40 2.38 2dj1A20 GLN 51 HG3 -0.03 0.00 0.05 -0.04 2.39 2.36 2dj1A20 GLN 51 HE21 -0.07 0.00 -0.00 -0.04 6.97 6.86 2dj1A20 GLN 51 HE22 -0.12 -0.01 0.01 -0.04 7.69 7.53 2dj1A20 PHE 52 H 0.16 0.26 -0.12 -0.55 8.34 8.09 2dj1A20 PHE 52 HA 0.00 0.06 0.56 -0.75 4.62 4.48 2dj1A20 PHE 52 HB2 -0.00 0.04 0.09 -0.04 3.15 3.24 2dj1A20 PHE 52 HB3 -0.06 0.04 0.04 -0.04 3.06 3.04 2dj1A20 PHE 52 HD2 -0.09 0.02 -0.04 -0.04 7.28 7.13 2dj1A20 PHE 52 HE2 -0.21 0.02 -0.14 -0.04 7.38 7.01 2dj1A20 PHE 52 HZ 0.06 0.01 -0.12 -0.04 7.32 7.23 2dj1A20 ALA 53 H 0.01 0.37 -0.37 -0.55 8.40 7.86 2dj1A20 ALA 53 HA -0.12 -0.04 0.33 -0.75 4.34 3.75 2dj1A20 ALA 53 HB3 -0.09 0.06 0.07 -0.04 1.41 1.41 2dj1A20 PRO 54 HA -0.09 0.06 0.43 -0.51 4.44 4.33 2dj1A20 PRO 54 HB2 -0.05 0.02 -0.04 -0.04 2.28 2.16 2dj1A20 PRO 54 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 2dj1A20 PRO 54 HG2 -0.03 0.10 0.09 -0.04 2.03 2.14 2dj1A20 PRO 54 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 2dj1A20 PRO 54 HD2 -0.03 0.06 -0.45 -0.04 3.68 3.21 2dj1A20 PRO 54 HD3 -0.05 0.17 0.13 -0.04 3.65 3.86 2dj1A20 GLU 55 H -0.10 0.29 -0.26 -0.55 8.60 7.97 2dj1A20 GLU 55 HA -0.09 0.02 0.37 -0.75 4.29 3.83 2dj1A20 GLU 55 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 2dj1A20 GLU 55 HB3 -0.27 0.04 0.11 -0.04 1.99 1.82 2dj1A20 GLU 55 HG2 -0.01 -0.05 -0.13 -0.04 2.34 2.12 2dj1A20 GLU 55 HG3 0.04 -0.03 0.06 -0.04 2.34 2.36 2dj1A20 TYR 56 H -0.45 0.74 -0.26 -0.55 8.29 7.78 2dj1A20 TYR 56 HA -0.53 -0.03 0.36 -0.75 4.56 3.61 2dj1A20 TYR 56 HB2 -0.88 0.13 0.07 -0.04 3.06 2.35 2dj1A20 TYR 56 HB3 -0.34 0.06 0.08 -0.04 2.98 2.74 2dj1A20 TYR 56 HD2 -0.24 -0.00 -0.09 -0.04 7.15 6.77 2dj1A20 TYR 56 HE2 -0.03 0.00 -0.20 -0.04 6.85 6.58 2dj1A20 GLU 57 H -0.14 0.43 -0.05 -0.55 8.60 8.30 2dj1A20 GLU 57 HA -0.22 0.01 0.33 -0.75 4.29 3.65 2dj1A20 GLU 57 HB2 -0.12 0.12 0.15 -0.04 2.09 2.19 2dj1A20 GLU 57 HB3 -0.13 0.03 0.09 -0.04 1.99 1.94 2dj1A20 GLU 57 HG2 -0.12 0.03 0.08 -0.04 2.34 2.29 2dj1A20 GLU 57 HG3 -0.11 0.15 0.18 -0.04 2.34 2.53 2dj1A20 LYS 58 H -0.15 0.37 -0.48 -0.55 8.42 7.61 2dj1A20 LYS 58 HA -0.10 -0.01 0.37 -0.75 4.32 3.83 2dj1A20 LYS 58 HB2 -0.10 0.26 0.15 -0.04 1.87 2.15 2dj1A20 LYS 58 HB3 -0.07 -0.08 0.01 -0.04 1.79 1.62 2dj1A20 LYS 58 HG2 -0.06 -0.05 0.04 -0.04 1.46 1.35 2dj1A20 LYS 58 HG3 -0.08 0.08 0.06 -0.04 1.46 1.48 2dj1A20 LYS 58 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.52 2dj1A20 LYS 58 HD3 -0.06 0.03 0.06 -0.04 1.68 1.67 2dj1A20 LYS 58 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 2dj1A20 LYS 58 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 2dj1A20 ILE 59 H -0.19 0.45 -0.08 -0.55 8.25 7.87 2dj1A20 ILE 59 HA -0.11 -0.04 0.41 -0.75 4.18 3.69 2dj1A20 ILE 59 HB -0.37 0.10 0.11 -0.04 1.89 1.69 2dj1A20 ILE 59 HG12 -0.03 -0.10 0.04 -0.04 1.49 1.35 2dj1A20 ILE 59 HG13 -0.10 0.19 0.13 -0.04 1.21 1.38 2dj1A20 ILE 59 HG23 -0.11 -0.04 -0.11 -0.04 0.93 0.63 2dj1A20 ILE 59 HD13 0.08 -0.03 -0.14 -0.04 0.88 0.75 2dj1A20 ALA 60 H -0.36 0.44 -0.21 -0.55 8.40 7.73 2dj1A20 ALA 60 HA -0.23 -0.06 0.26 -0.75 4.34 3.56 2dj1A20 ALA 60 HB3 -0.26 0.04 -0.05 -0.04 1.41 1.10 2dj1A20 SER 61 H -0.14 0.42 -0.09 -0.55 8.46 8.09 2dj1A20 SER 61 HA -0.07 0.00 0.39 -0.75 4.49 4.06 2dj1A20 SER 61 HB2 -0.09 0.01 0.13 -0.04 3.95 3.96 2dj1A20 SER 61 HB3 -0.08 0.07 0.15 -0.04 3.93 4.03 2dj1A20 THR 62 H -0.08 0.38 -0.11 -0.55 8.28 7.93 2dj1A20 THR 62 HA -0.04 -0.03 0.33 -0.75 4.39 3.90 2dj1A20 THR 62 HB -0.06 0.06 0.20 -0.04 4.32 4.48 2dj1A20 THR 62 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.05 2dj1A20 LEU 63 H -0.07 0.63 -0.03 -0.55 8.37 8.36 2dj1A20 LEU 63 HA -0.03 -0.01 0.36 -0.75 4.35 3.92 2dj1A20 LEU 63 HB2 -0.07 0.07 -0.03 -0.04 1.64 1.58 2dj1A20 LEU 63 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 2dj1A20 LEU 63 HG -0.05 -0.03 -0.01 -0.04 1.64 1.50 2dj1A20 LEU 63 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.61 2dj1A20 LEU 63 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 2dj1A20 LYS 64 H -0.04 0.37 -0.46 -0.55 8.42 7.74 2dj1A20 LYS 64 HA 0.04 0.18 0.52 -0.75 4.32 4.31 2dj1A20 LYS 64 HB2 -0.03 0.08 0.21 -0.04 1.87 2.10 2dj1A20 LYS 64 HB3 -0.01 -0.05 0.26 -0.04 1.79 1.95 2dj1A20 LYS 64 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 2dj1A20 LYS 64 HG3 0.10 0.03 0.10 -0.04 1.46 1.65 2dj1A20 LYS 64 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 2dj1A20 LYS 64 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 2dj1A20 LYS 64 HE2 -0.04 0.04 0.03 -0.04 2.99 2.99 2dj1A20 LYS 64 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dj1A20 ASP 65 H -0.01 0.44 0.04 -0.55 8.40 8.32 2dj1A20 ASP 65 HA 0.00 0.11 0.66 -0.75 4.63 4.65 2dj1A20 ASP 65 HB2 -0.01 -0.08 0.11 -0.04 2.71 2.70 2dj1A20 ASP 65 HB3 -0.01 0.00 0.14 -0.04 2.70 2.79 2dj1A20 ASN 66 H -0.00 0.39 -0.99 -0.55 8.53 7.38 2dj1A20 ASN 66 HA -0.01 0.02 0.63 -0.75 4.76 4.66 2dj1A20 ASN 66 HB2 -0.01 -0.00 0.04 -0.04 2.88 2.87 2dj1A20 ASN 66 HB3 -0.01 0.23 0.18 -0.04 2.79 3.15 2dj1A20 ASN 66 HD21 -0.01 0.35 -0.13 -0.04 7.03 7.19 2dj1A20 ASN 66 HD22 -0.01 0.02 -0.25 -0.04 7.74 7.46 2dj1A20 ASP 67 H -0.00 0.10 0.07 -0.55 8.40 8.02 2dj1A20 ASP 67 HA -0.00 0.05 0.80 -0.75 4.63 4.72 2dj1A20 ASP 67 HB2 0.00 0.02 -0.09 -0.04 2.71 2.60 2dj1A20 ASP 67 HB3 0.00 -0.05 0.14 -0.04 2.70 2.75 2dj1A20 PRO 68 HA -0.00 0.04 0.36 -0.51 4.44 4.33 2dj1A20 PRO 68 HB2 -0.01 0.09 -0.07 -0.04 2.28 2.25 2dj1A20 PRO 68 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.02 2dj1A20 PRO 68 HG2 -0.02 0.01 -0.12 -0.04 2.03 1.85 2dj1A20 PRO 68 HG3 -0.00 0.11 -0.15 -0.04 2.03 1.95 2dj1A20 PRO 68 HD2 -0.01 0.16 0.24 -0.04 3.68 4.03 2dj1A20 PRO 68 HD3 0.01 0.02 0.14 -0.04 3.65 3.78 2dj1A20 PRO 69 HA 0.00 0.32 0.60 -0.51 4.44 4.84 2dj1A20 PRO 69 HB2 0.00 -0.02 0.20 -0.04 2.28 2.41 2dj1A20 PRO 69 HB3 0.00 0.03 0.22 -0.04 2.02 2.23 2dj1A20 PRO 69 HG2 -0.02 -0.03 0.20 -0.04 2.03 2.14 2dj1A20 PRO 69 HG3 -0.01 -0.04 0.15 -0.04 2.03 2.09 2dj1A20 PRO 69 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 2dj1A20 PRO 69 HD3 -0.01 0.08 0.24 -0.04 3.65 3.92 2dj1A20 ILE 70 H -0.00 0.37 0.36 -0.55 8.25 8.43 2dj1A20 ILE 70 HA -0.01 0.12 0.67 -0.75 4.18 4.21 2dj1A20 ILE 70 HB -0.01 -0.01 0.02 -0.04 1.89 1.85 2dj1A20 ILE 70 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.32 2dj1A20 ILE 70 HG13 -0.02 0.22 -0.13 -0.04 1.21 1.23 2dj1A20 ILE 70 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2dj1A20 ILE 70 HD13 -0.04 0.04 -0.15 -0.04 0.88 0.70 2dj1A20 ALA 71 H 0.03 0.24 0.23 -0.55 8.40 8.36 2dj1A20 ALA 71 HA 0.17 0.20 0.98 -0.75 4.34 4.93 2dj1A20 ALA 71 HB3 0.12 0.00 0.05 -0.04 1.41 1.55 2dj1A20 VAL 72 H 0.12 0.24 0.13 -0.55 8.24 8.18 2dj1A20 VAL 72 HA 0.02 0.12 0.73 -0.75 4.13 4.25 2dj1A20 VAL 72 HB -0.16 0.00 0.04 -0.04 2.12 1.97 2dj1A20 VAL 72 HG13 -0.37 -0.03 -0.16 -0.04 0.97 0.36 2dj1A20 VAL 72 HG23 -0.13 0.03 -0.16 -0.04 0.95 0.65 2dj1A20 ALA 73 H 0.06 0.40 0.24 -0.55 8.40 8.56 2dj1A20 ALA 73 HA 0.09 0.06 0.71 -0.75 4.34 4.45 2dj1A20 ALA 73 HB3 -0.05 -0.00 -0.18 -0.04 1.41 1.13 2dj1A20 LYS 74 H 0.05 0.71 0.30 -0.55 8.42 8.93 2dj1A20 LYS 74 HA -0.02 0.15 1.12 -0.75 4.32 4.82 2dj1A20 LYS 74 HB2 0.17 0.02 0.07 -0.04 1.87 2.09 2dj1A20 LYS 74 HB3 0.13 -0.02 -0.05 -0.04 1.79 1.81 2dj1A20 LYS 74 HG2 0.06 0.12 -0.01 -0.04 1.46 1.59 2dj1A20 LYS 74 HG3 0.15 -0.08 -0.21 -0.04 1.46 1.29 2dj1A20 LYS 74 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.50 2dj1A20 LYS 74 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.57 2dj1A20 LYS 74 HE2 -0.10 -0.01 -0.07 -0.04 2.99 2.77 2dj1A20 LYS 74 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 2dj1A20 ILE 75 H -0.12 0.74 0.32 -0.55 8.25 8.65 2dj1A20 ILE 75 HA -0.03 0.23 0.89 -0.75 4.18 4.51 2dj1A20 ILE 75 HB -0.44 -0.01 -0.08 -0.04 1.89 1.32 2dj1A20 ILE 75 HG12 0.05 0.07 -0.31 -0.04 1.49 1.25 2dj1A20 ILE 75 HG13 -0.11 -0.00 -0.82 -0.04 1.21 0.24 2dj1A20 ILE 75 HG23 0.09 -0.05 -0.20 -0.04 0.93 0.73 2dj1A20 ILE 75 HD13 0.03 -0.00 -0.25 -0.04 0.88 0.62 2dj1A20 ASP 76 H -0.10 0.24 0.10 -0.55 8.40 8.11 2dj1A20 ASP 76 HA -0.72 0.21 0.80 -0.75 4.63 4.17 2dj1A20 ASP 76 HB2 -0.26 -0.08 0.16 -0.04 2.71 2.48 2dj1A20 ASP 76 HB3 -0.44 0.09 0.07 -0.04 2.70 2.38 2dj1A20 ALA 77 H -0.03 0.35 0.23 -0.55 8.40 8.40 2dj1A20 ALA 77 HA 0.14 0.07 0.36 -0.75 4.34 4.15 2dj1A20 ALA 77 HB3 0.18 0.04 0.09 -0.04 1.41 1.68 2dj1A20 THR 78 H -0.17 0.10 -0.25 -0.55 8.28 7.40 2dj1A20 THR 78 HA 0.08 0.08 0.28 -0.75 4.39 4.07 2dj1A20 THR 78 HB 0.11 0.05 0.02 -0.04 4.32 4.46 2dj1A20 THR 78 HG23 -0.03 0.00 0.08 -0.04 1.22 1.24 2dj1A20 SER 79 H -0.06 0.33 -0.26 -0.55 8.46 7.92 2dj1A20 SER 79 HA 0.01 0.10 0.61 -0.75 4.49 4.46 2dj1A20 SER 79 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.94 2dj1A20 SER 79 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2dj1A20 ALA 80 H 0.01 0.46 -0.04 -0.55 8.40 8.28 2dj1A20 ALA 80 HA 0.02 0.04 0.82 -0.75 4.34 4.46 2dj1A20 ALA 80 HB3 0.04 -0.07 0.04 -0.04 1.41 1.38 2dj1A20 SER 81 H 0.01 0.20 0.15 -0.55 8.46 8.27 2dj1A20 SER 81 HA 0.02 0.24 0.55 -0.75 4.49 4.55 2dj1A20 SER 81 HB2 0.02 0.13 0.06 -0.04 3.95 4.12 2dj1A20 SER 81 HB3 0.01 -0.12 0.17 -0.04 3.93 3.95 2dj1A20 MET 82 H -0.01 0.10 0.10 -0.55 8.47 8.12 2dj1A20 MET 82 HA -0.02 0.14 0.34 -0.75 4.52 4.23 2dj1A20 MET 82 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 2dj1A20 MET 82 HB3 -0.03 -0.14 0.12 -0.04 2.03 1.94 2dj1A20 MET 82 HG2 -0.05 0.03 -0.24 -0.04 2.63 2.32 2dj1A20 MET 82 HG3 -0.02 0.05 0.01 -0.04 2.56 2.56 2dj1A20 MET 82 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.00 2dj1A20 LEU 83 H -0.05 -0.01 -0.26 -0.55 8.37 7.51 2dj1A20 LEU 83 HA -0.11 0.11 0.30 -0.75 4.35 3.90 2dj1A20 LEU 83 HB2 -0.00 -0.03 -0.06 -0.04 1.64 1.51 2dj1A20 LEU 83 HB3 -0.09 0.08 -0.13 -0.04 1.64 1.46 2dj1A20 LEU 83 HG -0.16 -0.09 0.02 -0.04 1.64 1.37 2dj1A20 LEU 83 HD13 -0.15 -0.02 -0.19 -0.04 0.93 0.54 2dj1A20 LEU 83 HD23 -0.89 0.04 -0.09 -0.04 0.89 -0.08 2dj1A20 ALA 84 H 0.02 0.18 -0.42 -0.55 8.40 7.64 2dj1A20 ALA 84 HA -0.22 -0.06 0.30 -0.75 4.34 3.61 2dj1A20 ALA 84 HB3 -0.01 0.08 0.15 -0.04 1.41 1.59 2dj1A20 SER 85 H -0.03 0.54 -0.27 -0.55 8.46 8.15 2dj1A20 SER 85 HA -0.04 0.02 0.35 -0.75 4.49 4.06 2dj1A20 SER 85 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.90 2dj1A20 SER 85 HB3 -0.04 0.09 0.07 -0.04 3.93 4.02 2dj1A20 LYS 86 H -0.05 0.38 -0.20 -0.55 8.42 8.00 2dj1A20 LYS 86 HA -0.15 0.02 0.36 -0.75 4.32 3.79 2dj1A20 LYS 86 HB2 -0.12 -0.04 0.16 -0.04 1.87 1.83 2dj1A20 LYS 86 HB3 -0.25 -0.01 0.10 -0.04 1.79 1.59 2dj1A20 LYS 86 HG2 -0.57 0.02 -0.10 -0.04 1.46 0.77 2dj1A20 LYS 86 HG3 -0.20 -0.01 0.02 -0.04 1.46 1.23 2dj1A20 LYS 86 HD2 -0.10 -0.05 -0.06 -0.04 1.69 1.43 2dj1A20 LYS 86 HD3 -0.13 -0.06 -0.07 -0.04 1.68 1.38 2dj1A20 LYS 86 HE2 -0.11 -0.01 -0.12 -0.04 2.99 2.71 2dj1A20 LYS 86 HE3 -0.16 0.06 -0.06 -0.04 2.99 2.79 2dj1A20 PHE 87 H 0.16 0.34 -0.22 -0.55 8.34 8.08 2dj1A20 PHE 87 HA 0.00 0.17 0.63 -0.75 4.62 4.68 2dj1A20 PHE 87 HB2 -0.18 -0.03 0.01 -0.04 3.15 2.92 2dj1A20 PHE 87 HB3 0.04 -0.02 0.06 -0.04 3.06 3.11 2dj1A20 PHE 87 HD2 0.13 0.09 -0.09 -0.04 7.28 7.37 2dj1A20 PHE 87 HE2 0.16 -0.03 -0.15 -0.04 7.38 7.32 2dj1A20 PHE 87 HZ 0.42 0.00 -0.18 -0.04 7.32 7.52 2dj1A20 ASP 88 H -0.04 0.60 -0.81 -0.55 8.40 7.60 2dj1A20 ASP 88 HA -0.05 0.04 0.26 -0.75 4.63 4.13 2dj1A20 ASP 88 HB2 -0.02 0.07 -0.05 -0.04 2.71 2.67 2dj1A20 ASP 88 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.63 2dj1A20 VAL 89 H -0.15 0.55 -0.45 -0.55 8.24 7.64 2dj1A20 VAL 89 HA -0.25 0.04 0.42 -0.75 4.13 3.58 2dj1A20 VAL 89 HB -0.37 -0.06 0.18 -0.04 2.12 1.83 2dj1A20 VAL 89 HG13 -0.43 -0.04 -0.03 -0.04 0.97 0.43 2dj1A20 VAL 89 HG23 -1.22 0.02 -0.03 -0.04 0.95 -0.32 2dj1A20 SER 90 H -0.18 0.31 0.26 -0.55 8.46 8.31 2dj1A20 SER 90 HA -0.12 0.15 0.82 -0.75 4.49 4.59 2dj1A20 SER 90 HB2 -0.07 0.09 -0.09 -0.04 3.95 3.85 2dj1A20 SER 90 HB3 -0.08 -0.01 0.17 -0.04 3.93 3.97 2dj1A20 GLY 91 H -0.71 0.23 -0.24 -0.55 8.43 7.17 2dj1A20 GLY 91 HA2 -0.23 0.03 0.31 -0.51 4.01 3.60 2dj1A20 GLY 91 HA3 -0.23 0.13 0.34 -0.51 4.01 3.74 2dj1A20 TYR 92 H -0.02 0.27 0.11 -0.55 8.29 8.10 2dj1A20 TYR 92 HA -0.01 0.03 0.21 -0.75 4.56 4.04 2dj1A20 TYR 92 HB2 -0.07 -0.06 -0.10 -0.04 3.06 2.79 2dj1A20 TYR 92 HB3 -0.04 -0.05 0.03 -0.04 2.98 2.89 2dj1A20 TYR 92 HD2 0.08 -0.01 -0.31 -0.04 7.15 6.86 2dj1A20 TYR 92 HE2 0.13 -0.01 -0.13 -0.04 6.85 6.80 2dj1A20 PRO 93 HA 0.14 0.12 0.44 -0.51 4.44 4.63 2dj1A20 PRO 93 HB2 -0.21 0.07 -0.05 -0.04 2.28 2.05 2dj1A20 PRO 93 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 2dj1A20 PRO 93 HG2 -0.20 0.06 0.04 -0.04 2.03 1.90 2dj1A20 PRO 93 HG3 -0.17 0.02 0.03 -0.04 2.03 1.87 2dj1A20 PRO 93 HD2 -0.04 0.15 0.32 -0.04 3.68 4.07 2dj1A20 PRO 93 HD3 0.04 -0.05 0.15 -0.04 3.65 3.74 2dj1A20 THR 94 H 0.10 0.49 0.23 -0.55 8.28 8.55 2dj1A20 THR 94 HA 0.01 0.16 0.81 -0.75 4.39 4.61 2dj1A20 THR 94 HB 0.11 -0.09 0.15 -0.04 4.32 4.44 2dj1A20 THR 94 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 2dj1A20 ILE 95 H 0.03 0.22 0.16 -0.55 8.25 8.10 2dj1A20 ILE 95 HA -0.02 0.16 1.12 -0.75 4.18 4.68 2dj1A20 ILE 95 HB -0.24 0.01 0.12 -0.04 1.89 1.73 2dj1A20 ILE 95 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 2dj1A20 ILE 95 HG13 -0.12 -0.14 -0.19 -0.04 1.21 0.72 2dj1A20 ILE 95 HG23 -0.18 0.04 -0.01 -0.04 0.93 0.74 2dj1A20 ILE 95 HD13 -0.12 0.00 -0.06 -0.04 0.88 0.66 2dj1A20 LYS 96 H -0.03 0.85 0.49 -0.55 8.42 9.18 2dj1A20 LYS 96 HA 0.12 0.14 0.90 -0.75 4.32 4.72 2dj1A20 LYS 96 HB2 -0.06 -0.04 -0.06 -0.04 1.87 1.67 2dj1A20 LYS 96 HB3 0.06 0.01 -0.00 -0.04 1.79 1.81 2dj1A20 LYS 96 HG2 0.16 -0.01 -0.69 -0.04 1.46 0.88 2dj1A20 LYS 96 HG3 0.20 -0.01 -0.17 -0.04 1.46 1.45 2dj1A20 LYS 96 HD2 0.29 -0.01 -0.12 -0.04 1.69 1.80 2dj1A20 LYS 96 HD3 0.18 -0.11 0.11 -0.04 1.68 1.81 2dj1A20 LYS 96 HE2 0.11 -0.02 -0.07 -0.04 2.99 2.96 2dj1A20 LYS 96 HE3 0.22 0.11 -0.04 -0.04 2.99 3.24 2dj1A20 ILE 97 H 0.11 0.32 0.20 -0.55 8.25 8.33 2dj1A20 ILE 97 HA -0.01 0.12 1.03 -0.75 4.18 4.57 2dj1A20 ILE 97 HB 0.00 0.06 0.07 -0.04 1.89 1.99 2dj1A20 ILE 97 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 2dj1A20 ILE 97 HG13 0.04 -0.13 -0.52 -0.04 1.21 0.55 2dj1A20 ILE 97 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 2dj1A20 ILE 97 HD13 0.04 -0.00 -0.15 -0.04 0.88 0.73 2dj1A20 LEU 98 H 0.01 0.49 0.17 -0.55 8.37 8.49 2dj1A20 LEU 98 HA 0.17 0.20 0.85 -0.75 4.35 4.81 2dj1A20 LEU 98 HB2 0.11 -0.04 -0.08 -0.04 1.64 1.59 2dj1A20 LEU 98 HB3 0.02 0.01 0.19 -0.04 1.64 1.82 2dj1A20 LEU 98 HG 0.11 -0.16 -0.25 -0.04 1.64 1.30 2dj1A20 LEU 98 HD13 0.42 0.00 -0.24 -0.04 0.93 1.06 2dj1A20 LEU 98 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.72 2dj1A20 LYS 99 H 0.09 0.60 0.16 -0.55 8.42 8.72 2dj1A20 LYS 99 HA 0.01 0.32 1.05 -0.75 4.32 4.94 2dj1A20 LYS 99 HB2 -0.05 -0.05 -0.07 -0.04 1.87 1.66 2dj1A20 LYS 99 HB3 0.12 -0.03 0.16 -0.04 1.79 2.00 2dj1A20 LYS 99 HG2 0.15 0.05 -0.11 -0.04 1.46 1.52 2dj1A20 LYS 99 HG3 0.09 0.02 -0.12 -0.04 1.46 1.40 2dj1A20 LYS 99 HD2 -0.04 0.03 0.01 -0.04 1.69 1.66 2dj1A20 LYS 99 HD3 -0.21 -0.16 -0.29 -0.04 1.68 0.98 2dj1A20 LYS 99 HE2 -0.07 -0.01 -0.24 -0.04 2.99 2.63 2dj1A20 LYS 99 HE3 0.09 0.12 -0.14 -0.04 2.99 3.03 2dj1A20 LYS 100 H 0.03 0.66 0.22 -0.55 8.42 8.77 2dj1A20 LYS 100 HA 0.03 0.14 0.36 -0.75 4.32 4.09 2dj1A20 LYS 100 HB2 0.07 0.10 -0.09 -0.04 1.87 1.91 2dj1A20 LYS 100 HB3 0.04 -0.05 0.21 -0.04 1.79 1.95 2dj1A20 LYS 100 HG2 0.02 0.05 0.16 -0.04 1.46 1.66 2dj1A20 LYS 100 HG3 0.05 0.04 -0.10 -0.04 1.46 1.41 2dj1A20 LYS 100 HD2 0.03 -0.06 0.04 -0.04 1.69 1.67 2dj1A20 LYS 100 HD3 0.03 -0.02 0.03 -0.04 1.68 1.69 2dj1A20 LYS 100 HE2 0.07 0.00 -0.04 -0.04 2.99 2.98 2dj1A20 LYS 100 HE3 0.05 -0.06 0.01 -0.04 2.99 2.95 2dj1A20 GLY 101 H 0.07 -0.04 -0.75 -0.55 8.43 7.16 2dj1A20 GLY 101 HA2 0.11 -0.08 0.13 -0.51 4.01 3.66 2dj1A20 GLY 101 HA3 0.07 0.18 0.70 -0.51 4.01 4.45 2dj1A20 GLN 102 H 0.10 0.17 -0.22 -0.55 8.47 7.97 2dj1A20 GLN 102 HA 0.09 0.14 0.93 -0.75 4.36 4.77 2dj1A20 GLN 102 HB2 0.15 0.11 0.21 -0.04 2.15 2.57 2dj1A20 GLN 102 HB3 0.16 -0.01 -0.04 -0.04 2.02 2.09 2dj1A20 GLN 102 HG2 0.09 -0.05 -0.04 -0.04 2.40 2.36 2dj1A20 GLN 102 HG3 0.09 0.00 -0.35 -0.04 2.39 2.09 2dj1A20 GLN 102 HE21 0.07 -0.00 -0.08 -0.04 6.97 6.92 2dj1A20 GLN 102 HE22 0.09 -0.02 -0.04 -0.04 7.69 7.68 2dj1A20 ALA 103 H 0.09 0.20 0.08 -0.55 8.40 8.22 2dj1A20 ALA 103 HA 0.37 0.11 0.51 -0.75 4.34 4.58 2dj1A20 ALA 103 HB3 0.10 -0.00 0.04 -0.04 1.41 1.50 2dj1A20 VAL 104 H 0.21 0.64 0.36 -0.55 8.24 8.90 2dj1A20 VAL 104 HA 0.19 0.18 0.90 -0.75 4.13 4.65 2dj1A20 VAL 104 HB 0.06 -0.09 0.16 -0.04 2.12 2.21 2dj1A20 VAL 104 HG13 0.18 -0.00 -0.14 -0.04 0.97 0.96 2dj1A20 VAL 104 HG23 0.19 0.01 -0.21 -0.04 0.95 0.90 2dj1A20 ASP 105 H 0.16 0.25 0.03 -0.55 8.40 8.29 2dj1A20 ASP 105 HA 0.17 -0.02 0.39 -0.75 4.63 4.41 2dj1A20 ASP 105 HB2 0.08 0.01 -0.07 -0.04 2.71 2.70 2dj1A20 ASP 105 HB3 0.11 0.04 0.07 -0.04 2.70 2.87 2dj1A20 TYR 106 H 0.22 0.18 0.31 -0.55 8.29 8.45 2dj1A20 TYR 106 HA 0.06 0.07 0.55 -0.75 4.56 4.48 2dj1A20 TYR 106 HB2 0.04 -0.01 0.01 -0.04 3.06 3.06 2dj1A20 TYR 106 HB3 0.04 0.28 0.25 -0.04 2.98 3.51 2dj1A20 TYR 106 HD2 0.02 0.03 -0.06 -0.04 7.15 7.10 2dj1A20 TYR 106 HE2 0.03 0.02 -0.29 -0.04 6.85 6.57 2dj1A20 ASP 107 H -0.18 0.28 0.14 -0.55 8.40 8.08 2dj1A20 ASP 107 HA -0.12 0.15 0.87 -0.75 4.63 4.78 2dj1A20 ASP 107 HB2 -0.06 0.04 0.19 -0.04 2.71 2.83 2dj1A20 ASP 107 HB3 -0.07 -0.03 0.06 -0.04 2.70 2.62 2dj1A20 GLY 108 H -0.28 0.38 0.06 -0.55 8.43 8.05 2dj1A20 GLY 108 HA2 -0.13 0.07 0.39 -0.51 4.01 3.83 2dj1A20 GLY 108 HA3 -0.35 0.05 0.28 -0.51 4.01 3.48 2dj1A20 SER 109 H 0.02 0.11 0.12 -0.55 8.46 8.16 2dj1A20 SER 109 HA 0.06 0.13 0.54 -0.75 4.49 4.47 2dj1A20 SER 109 HB2 0.04 0.04 0.10 -0.04 3.95 4.08 2dj1A20 SER 109 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.86 2dj1A20 ARG 110 H 0.06 0.17 0.12 -0.55 8.46 8.25 2dj1A20 ARG 110 HA 0.10 0.12 0.53 -0.75 4.34 4.33 2dj1A20 ARG 110 HB2 -0.06 -0.01 0.22 -0.04 1.90 2.01 2dj1A20 ARG 110 HB3 -0.14 -0.01 0.13 -0.04 1.80 1.74 2dj1A20 ARG 110 HG2 -0.35 0.00 -0.01 -0.04 1.67 1.27 2dj1A20 ARG 110 HG3 -0.08 0.07 0.01 -0.04 1.67 1.63 2dj1A20 ARG 110 HD2 -0.59 -0.04 0.02 -0.04 3.22 2.57 2dj1A20 ARG 110 HD3 -0.57 -0.02 -0.05 -0.04 3.22 2.54 2dj1A20 THR 111 H 0.17 0.43 0.24 -0.55 8.28 8.57 2dj1A20 THR 111 HA 0.13 0.24 0.82 -0.75 4.39 4.83 2dj1A20 THR 111 HB 0.08 -0.14 0.05 -0.04 4.32 4.26 2dj1A20 THR 111 HG23 0.07 0.10 -0.13 -0.04 1.22 1.22 2dj1A20 GLN 112 H 0.08 0.23 0.14 -0.55 8.47 8.37 2dj1A20 GLN 112 HA 0.05 0.13 0.43 -0.75 4.36 4.21 2dj1A20 GLN 112 HB2 0.03 -0.04 0.13 -0.04 2.15 2.23 2dj1A20 GLN 112 HB3 0.00 0.09 -0.02 -0.04 2.02 2.06 2dj1A20 GLN 112 HG2 -0.02 0.06 0.01 -0.04 2.40 2.41 2dj1A20 GLN 112 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 2dj1A20 GLN 112 HE21 -0.00 0.04 0.04 -0.04 6.97 7.01 2dj1A20 GLN 112 HE22 0.03 0.00 0.05 -0.04 7.69 7.74 2dj1A20 GLU 113 H 0.05 0.06 -0.07 -0.55 8.60 8.09 2dj1A20 GLU 113 HA 0.03 0.17 0.38 -0.75 4.29 4.11 2dj1A20 GLU 113 HB2 0.04 0.09 -0.01 -0.04 2.09 2.17 2dj1A20 GLU 113 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 2dj1A20 GLU 113 HG2 0.05 -0.07 0.05 -0.04 2.34 2.32 2dj1A20 GLU 113 HG3 0.06 -0.09 -0.04 -0.04 2.34 2.23 2dj1A20 GLU 114 H 0.09 -0.03 -0.39 -0.55 8.60 7.72 2dj1A20 GLU 114 HA 0.10 0.15 0.52 -0.75 4.29 4.31 2dj1A20 GLU 114 HB2 0.17 -0.03 0.17 -0.04 2.09 2.35 2dj1A20 GLU 114 HB3 0.20 0.07 0.00 -0.04 1.99 2.23 2dj1A20 GLU 114 HG2 0.07 -0.08 -0.04 -0.04 2.34 2.26 2dj1A20 GLU 114 HG3 0.08 -0.03 0.03 -0.04 2.34 2.38 2dj1A20 ILE 115 H 0.16 0.44 0.12 -0.55 8.25 8.42 2dj1A20 ILE 115 HA 0.05 0.01 0.31 -0.75 4.18 3.79 2dj1A20 ILE 115 HB 0.05 0.02 0.09 -0.04 1.89 2.02 2dj1A20 ILE 115 HG12 -0.31 0.00 0.02 -0.04 1.49 1.16 2dj1A20 ILE 115 HG13 0.11 -0.05 0.23 -0.04 1.21 1.46 2dj1A20 ILE 115 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.70 2dj1A20 ILE 115 HD13 0.25 -0.04 -0.20 -0.04 0.88 0.86 2dj1A20 VAL 116 H 0.05 0.34 -0.45 -0.55 8.24 7.63 2dj1A20 VAL 116 HA -0.00 0.04 0.39 -0.75 4.13 3.81 2dj1A20 VAL 116 HB 0.02 0.14 0.10 -0.04 2.12 2.33 2dj1A20 VAL 116 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2dj1A20 VAL 116 HG23 -0.02 -0.07 0.02 -0.04 0.95 0.84 2dj1A20 ALA 117 H 0.06 0.26 -0.28 -0.55 8.40 7.89 2dj1A20 ALA 117 HA 0.04 0.02 0.41 -0.75 4.34 4.05 2dj1A20 ALA 117 HB3 0.06 -0.02 0.21 -0.04 1.41 1.62 2dj1A20 LYS 118 H 0.11 0.65 -0.14 -0.55 8.42 8.48 2dj1A20 LYS 118 HA 0.06 0.06 0.44 -0.75 4.32 4.12 2dj1A20 LYS 118 HB2 0.17 -0.03 0.00 -0.04 1.87 1.97 2dj1A20 LYS 118 HB3 0.26 0.02 0.07 -0.04 1.79 2.10 2dj1A20 LYS 118 HG2 0.25 -0.03 -0.11 -0.04 1.46 1.53 2dj1A20 LYS 118 HG3 0.05 0.02 -0.34 -0.04 1.46 1.15 2dj1A20 LYS 118 HD2 0.11 0.05 -0.09 -0.04 1.69 1.71 2dj1A20 LYS 118 HD3 0.10 -0.01 -0.00 -0.04 1.68 1.72 2dj1A20 LYS 118 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.85 2dj1A20 LYS 118 HE3 0.12 0.04 -0.03 -0.04 2.99 3.08 2dj1A20 VAL 119 H 0.04 0.48 0.00 -0.55 8.24 8.22 2dj1A20 VAL 119 HA -0.10 -0.03 0.28 -0.75 4.13 3.53 2dj1A20 VAL 119 HB -0.03 0.08 0.06 -0.04 2.12 2.20 2dj1A20 VAL 119 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2dj1A20 VAL 119 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.89 2dj1A20 ARG 120 H -0.02 0.33 -0.79 -0.55 8.46 7.43 2dj1A20 ARG 120 HA -0.03 0.07 0.47 -0.75 4.34 4.10 2dj1A20 ARG 120 HB2 0.01 0.14 0.19 -0.04 1.90 2.19 2dj1A20 ARG 120 HB3 0.00 -0.05 -0.02 -0.04 1.80 1.69 2dj1A20 ARG 120 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 2dj1A20 ARG 120 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 2dj1A20 ARG 120 HD2 0.01 -0.06 -0.17 -0.04 3.22 2.96 2dj1A20 ARG 120 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2dj1A20 GLU 121 H -0.01 0.52 0.09 -0.55 8.60 8.65 2dj1A20 GLU 121 HA 0.05 -0.00 0.45 -0.75 4.29 4.04 2dj1A20 GLU 121 HB2 0.17 -0.09 0.11 -0.04 2.09 2.24 2dj1A20 GLU 121 HB3 0.07 0.11 0.22 -0.04 1.99 2.35 2dj1A20 GLU 121 HG2 0.01 0.08 0.25 -0.04 2.34 2.64 2dj1A20 GLU 121 HG3 -0.04 0.06 -0.33 -0.04 2.34 1.99 2dj1A20 VAL 122 H -0.28 0.68 -0.19 -0.55 8.24 7.89 2dj1A20 VAL 122 HA -1.87 0.04 0.35 -0.75 4.13 1.89 2dj1A20 VAL 122 HB -0.47 -0.02 -0.03 -0.04 2.12 1.56 2dj1A20 VAL 122 HG13 -1.07 -0.00 -0.24 -0.04 0.97 -0.38 2dj1A20 VAL 122 HG23 -0.76 0.03 -0.14 -0.04 0.95 0.04 2dj1A20 SER 123 H -0.21 0.41 -0.16 -0.55 8.46 7.95 2dj1A20 SER 123 HA -0.10 -0.09 0.23 -0.75 4.49 3.77 2dj1A20 SER 123 HB2 -0.04 -0.11 -0.01 -0.04 3.95 3.75 2dj1A20 SER 123 HB3 -0.08 0.08 0.14 -0.04 3.93 4.03 2dj1A20 GLN 124 H -0.03 0.15 -0.86 -0.55 8.47 7.19 2dj1A20 GLN 124 HA 0.04 -0.02 0.39 -0.75 4.36 4.02 2dj1A20 GLN 124 HB2 0.17 0.17 0.14 -0.04 2.15 2.59 2dj1A20 GLN 124 HB3 0.10 -0.22 0.13 -0.04 2.02 1.99 2dj1A20 GLN 124 HG2 0.03 0.33 0.16 -0.04 2.40 2.88 2dj1A20 GLN 124 HG3 0.08 -0.14 0.11 -0.04 2.39 2.39 2dj1A20 GLN 124 HE21 0.03 -0.04 0.02 -0.04 6.97 6.94 2dj1A20 GLN 124 HE22 0.05 -0.09 0.10 -0.04 7.69 7.70 2dj1A20 PRO 125 HA 0.09 0.17 0.46 -0.51 4.44 4.64 2dj1A20 PRO 125 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 2dj1A20 PRO 125 HB3 0.04 0.02 0.14 -0.04 2.02 2.19 2dj1A20 PRO 125 HG2 0.05 -0.04 0.10 -0.04 2.03 2.10 2dj1A20 PRO 125 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 2dj1A20 PRO 125 HD2 0.05 0.02 0.26 -0.04 3.68 3.98 2dj1A20 PRO 125 HD3 0.04 0.18 0.23 -0.04 3.65 4.06 2dj1A20 ASP 126 H 0.10 0.02 -0.16 -0.55 8.40 7.82 2dj1A20 ASP 126 HA 0.06 0.07 0.50 -0.75 4.63 4.51 2dj1A20 ASP 126 HB2 0.09 -0.03 0.08 -0.04 2.71 2.81 2dj1A20 ASP 126 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.66 2dj1A20 TRP 127 H 0.28 -0.01 -0.22 -0.55 7.97 7.47 2dj1A20 TRP 127 HA 0.02 -0.13 0.33 -0.75 4.62 4.08 2dj1A20 TRP 127 HB2 0.02 0.08 0.17 -0.04 3.23 3.47 2dj1A20 TRP 127 HB3 0.03 0.42 0.15 -0.04 3.23 3.78 2dj1A20 TRP 127 HD1 0.03 -0.07 -0.17 -0.04 7.22 6.96 2dj1A20 TRP 127 HE1 0.03 -0.10 -0.10 -0.04 10.20 9.99 2dj1A20 TRP 127 HE3 0.03 0.14 -0.63 -0.04 7.59 7.09 2dj1A20 TRP 127 HZ2 0.04 -0.08 -0.11 -0.04 7.44 7.25 2dj1A20 TRP 127 HZ3 0.04 -0.01 -0.19 -0.04 7.13 6.93 2dj1A20 TRP 127 HH2 0.05 -0.06 -0.16 -0.04 7.19 6.98 2dj1A20 THR 128 H -1.10 0.07 0.18 -0.55 8.28 6.87 2dj1A20 THR 128 HA -0.30 0.23 0.80 -0.75 4.39 4.36 2dj1A20 THR 128 HB -0.26 0.04 0.04 -0.04 4.32 4.09 2dj1A20 THR 128 HG23 -0.07 0.06 -0.20 -0.04 1.22 0.97 2dj1A20 PRO 129 HA -0.26 0.05 0.44 -0.51 4.44 4.16 2dj1A20 PRO 129 HB2 0.04 0.11 -0.04 -0.04 2.28 2.34 2dj1A20 PRO 129 HB3 0.26 -0.00 0.05 -0.04 2.02 2.28 2dj1A20 PRO 129 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 2dj1A20 PRO 129 HG3 0.10 0.03 0.04 -0.04 2.03 2.15 2dj1A20 PRO 129 HD2 -0.13 0.08 0.20 -0.04 3.68 3.79 2dj1A20 PRO 129 HD3 0.14 0.19 0.13 -0.04 3.65 4.06 2dj1A20 PRO 130 HA -0.11 0.12 0.43 -0.51 4.44 4.37 2dj1A20 PRO 130 HB2 -0.01 -0.13 0.06 -0.04 2.28 2.16 2dj1A20 PRO 130 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 2dj1A20 PRO 130 HG2 0.05 0.05 0.08 -0.04 2.03 2.17 2dj1A20 PRO 130 HG3 0.07 0.03 0.10 -0.04 2.03 2.19 2dj1A20 PRO 130 HD2 0.12 0.09 0.21 -0.04 3.68 4.07 2dj1A20 PRO 130 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 2dj1A20 PRO 131 HA -0.02 0.14 0.36 -0.51 4.44 4.40 2dj1A20 PRO 131 HB2 -0.02 -0.00 0.09 -0.04 2.28 2.30 2dj1A20 PRO 131 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 2dj1A20 PRO 131 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.97 2dj1A20 PRO 131 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 2dj1A20 PRO 131 HD2 -0.04 0.06 0.20 -0.04 3.68 3.87 2dj1A20 PRO 131 HD3 -0.06 0.18 0.18 -0.04 3.65 3.91 2dj1A20 GLU 132 H -0.00 0.01 -0.86 -0.55 8.60 7.19 2dj1A20 GLU 132 HA 0.00 0.08 0.51 -0.75 4.29 4.13 2dj1A20 GLU 132 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 2dj1A20 GLU 132 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 2dj1A20 GLU 132 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 2dj1A20 GLU 132 HG3 0.02 0.04 -0.20 -0.04 2.34 2.16 2dj1A20 VAL 133 H 0.01 0.36 0.18 -0.55 8.24 8.23 2dj1A20 VAL 133 HA 0.02 0.10 0.74 -0.75 4.13 4.24 2dj1A20 VAL 133 HB 0.01 0.01 -0.02 -0.04 2.12 2.09 2dj1A20 VAL 133 HG13 0.00 0.01 0.08 -0.04 0.97 1.02 2dj1A20 VAL 133 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2dj1A20 THR 134 H 0.02 0.11 0.14 -0.55 8.28 8.00 2dj1A20 THR 134 HA 0.01 -0.05 0.33 -0.75 4.39 3.92 2dj1A20 THR 134 HB 0.01 0.01 0.12 -0.04 4.32 4.42 2dj1A20 THR 134 HG23 0.00 0.03 -0.04 -0.04 1.22 1.17 2dj1A20 SER 135 H 0.00 -0.04 0.20 -0.55 8.46 8.08 2dj1A20 SER 135 HA -0.00 0.22 0.84 -0.75 4.49 4.80 2dj1A20 SER 135 HB2 -0.00 0.04 0.09 -0.04 3.95 4.04 2dj1A20 SER 135 HB3 -0.00 -0.10 0.14 -0.04 3.93 3.93 2dj1A20 GLY 136 H -0.00 -0.09 0.14 -0.55 8.43 7.93 2dj1A20 GLY 136 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2dj1A20 GLY 136 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2dj1A20 PRO 137 HA -0.01 0.08 0.44 -0.51 4.44 4.44 2dj1A20 PRO 137 HB2 -0.01 0.08 0.02 -0.04 2.28 2.33 2dj1A20 PRO 137 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 2dj1A20 PRO 137 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 2dj1A20 PRO 137 HG3 -0.01 0.00 0.06 -0.04 2.03 2.05 2dj1A20 PRO 137 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2dj1A20 PRO 137 HD3 -0.01 0.10 0.18 -0.04 3.65 3.89 2dj1A20 SER 138 H -0.01 -0.04 0.18 -0.55 8.46 8.04 2dj1A20 SER 138 HA -0.02 0.27 0.90 -0.75 4.49 4.89 2dj1A20 SER 138 HB2 -0.02 0.08 -0.01 -0.04 3.95 3.96 2dj1A20 SER 138 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.87 2dj1A20 SER 139 H -0.01 -0.05 0.16 -0.55 8.46 8.01 2dj1A20 SER 139 HA -0.02 0.09 0.48 -0.75 4.49 4.29 2dj1A20 SER 139 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.95 2dj1A20 SER 139 HB3 -0.01 0.03 0.11 -0.04 3.93 4.01 2dj1A20 GLY 140 H -0.01 0.10 0.06 -0.55 8.43 8.02 2dj1A20 GLY 140 HA2 -0.01 0.01 0.15 -0.51 4.01 3.66 2dj1A20 GLY 140 HA3 -0.01 0.27 0.69 -0.51 4.01 4.45