============================================================================= 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 3.803 -2.296 -10.522 -99.200 -91.000 TRP6 20 1.020 4.018 -2.262 -12.872 -99.200 -91.000 PHE 27 1.000 -7.444 -3.329 -3.692 -99.200 -91.000 PHE 30 1.000 -0.835 -5.462 -9.740 -99.200 -91.000 PHE 41 1.000 -5.164 2.694 1.115 -99.200 -91.000 TYR 42 0.840 -1.589 9.507 -4.352 -99.200 -91.000 TRP 45 1.040 -6.488 16.048 -0.012 -99.200 -91.000 TRP6 45 1.020 -5.630 15.555 2.129 -99.200 -91.000 HIS 48 0.900 3.797 14.436 5.889 -99.200 -91.000 PHE 52 1.000 6.692 7.543 2.116 -99.200 -91.000 TYR 56 0.840 4.937 3.422 -1.791 -99.200 -91.000 PHE 87 1.000 -6.793 -2.632 2.318 -99.200 -91.000 TYR 92 0.840 -5.706 9.692 3.088 -99.200 -91.000 TYR 106 0.840 4.827 -0.195 7.366 -99.200 -91.000 TRP 127 1.040 4.617 -12.104 8.857 -99.200 -91.000 TRP6 127 1.020 2.386 -11.934 8.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj1A4 GLY 1 HA2 -0.02 -0.02 0.17 -0.51 4.01 3.64 2dj1A4 GLY 1 HA3 -0.02 -0.06 0.21 -0.51 4.01 3.63 2dj1A4 SER 2 H -0.03 0.15 0.08 -0.55 8.46 8.12 2dj1A4 SER 2 HA -0.03 0.01 0.28 -0.75 4.49 4.00 2dj1A4 SER 2 HB2 -0.02 0.01 -0.22 -0.04 3.95 3.67 2dj1A4 SER 2 HB3 -0.02 0.12 0.23 -0.04 3.93 4.22 2dj1A4 SER 3 H -0.02 0.12 -0.13 -0.55 8.46 7.88 2dj1A4 SER 3 HA -0.01 0.13 0.92 -0.75 4.49 4.77 2dj1A4 SER 3 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 2dj1A4 SER 3 HB3 -0.01 0.12 -0.18 -0.04 3.93 3.81 2dj1A4 GLY 4 H -0.01 0.07 0.12 -0.55 8.43 8.06 2dj1A4 GLY 4 HA2 -0.01 0.00 0.25 -0.51 4.01 3.75 2dj1A4 GLY 4 HA3 -0.01 0.27 0.93 -0.51 4.01 4.68 2dj1A4 SER 5 H -0.01 0.01 0.05 -0.55 8.46 7.97 2dj1A4 SER 5 HA -0.01 0.20 0.65 -0.75 4.49 4.58 2dj1A4 SER 5 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 2dj1A4 SER 5 HB3 -0.01 0.05 -0.00 -0.04 3.93 3.93 2dj1A4 SER 6 H -0.00 0.37 0.05 -0.55 8.46 8.33 2dj1A4 SER 6 HA 0.00 0.03 0.65 -0.75 4.49 4.41 2dj1A4 SER 6 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2dj1A4 SER 6 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 2dj1A4 GLY 7 H 0.00 0.08 0.11 -0.55 8.43 8.08 2dj1A4 GLY 7 HA2 0.00 -0.06 0.41 -0.51 4.01 3.86 2dj1A4 GLY 7 HA3 0.01 0.09 0.38 -0.51 4.01 3.98 2dj1A4 ASP 8 H 0.00 0.09 0.10 -0.55 8.40 8.04 2dj1A4 ASP 8 HA 0.00 0.17 0.65 -0.75 4.63 4.70 2dj1A4 ASP 8 HB2 0.00 0.02 -0.01 -0.04 2.71 2.68 2dj1A4 ASP 8 HB3 0.00 0.04 0.03 -0.04 2.70 2.73 2dj1A4 ASP 9 H 0.01 0.15 0.09 -0.55 8.40 8.10 2dj1A4 ASP 9 HA 0.01 0.03 0.22 -0.75 4.63 4.14 2dj1A4 ASP 9 HB2 0.01 -0.00 -0.30 -0.04 2.71 2.37 2dj1A4 ASP 9 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 2dj1A4 ASP 10 H 0.01 0.05 -0.46 -0.55 8.40 7.45 2dj1A4 ASP 10 HA 0.01 0.20 0.81 -0.75 4.63 4.89 2dj1A4 ASP 10 HB2 0.01 0.04 -0.27 -0.04 2.71 2.45 2dj1A4 ASP 10 HB3 0.01 -0.05 0.06 -0.04 2.70 2.68 2dj1A4 LEU 11 H 0.01 0.15 0.02 -0.55 8.37 8.01 2dj1A4 LEU 11 HA 0.02 0.11 0.63 -0.75 4.35 4.36 2dj1A4 LEU 11 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 2dj1A4 LEU 11 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 2dj1A4 LEU 11 HG 0.01 -0.06 0.15 -0.04 1.64 1.70 2dj1A4 LEU 11 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2dj1A4 LEU 11 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 2dj1A4 GLU 12 H 0.02 0.24 0.14 -0.55 8.60 8.46 2dj1A4 GLU 12 HA 0.02 0.17 0.73 -0.75 4.29 4.46 2dj1A4 GLU 12 HB2 0.02 0.08 -0.12 -0.04 2.09 2.04 2dj1A4 GLU 12 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.87 2dj1A4 GLU 12 HG2 0.04 -0.09 -0.05 -0.04 2.34 2.20 2dj1A4 GLU 12 HG3 0.03 0.03 -0.05 -0.04 2.34 2.30 2dj1A4 VAL 13 H 0.04 0.19 0.03 -0.55 8.24 7.95 2dj1A4 VAL 13 HA 0.01 0.12 0.73 -0.75 4.13 4.23 2dj1A4 VAL 13 HB -0.10 -0.01 0.06 -0.04 2.12 2.03 2dj1A4 VAL 13 HG13 -0.17 0.07 -0.13 -0.04 0.97 0.71 2dj1A4 VAL 13 HG23 -0.10 -0.02 -0.36 -0.04 0.95 0.42 2dj1A4 LYS 14 H 0.06 0.14 0.11 -0.55 8.42 8.18 2dj1A4 LYS 14 HA 0.10 0.11 0.44 -0.75 4.32 4.23 2dj1A4 LYS 14 HB2 0.04 0.01 0.12 -0.04 1.87 1.99 2dj1A4 LYS 14 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 2dj1A4 LYS 14 HG2 0.04 -0.03 0.00 -0.04 1.46 1.43 2dj1A4 LYS 14 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 2dj1A4 LYS 14 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2dj1A4 LYS 14 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 2dj1A4 LYS 14 HE2 0.04 0.03 0.07 -0.04 2.99 3.09 2dj1A4 LYS 14 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2dj1A4 GLU 15 H -0.01 0.21 0.17 -0.55 8.60 8.42 2dj1A4 GLU 15 HA -0.17 0.27 0.51 -0.75 4.29 4.15 2dj1A4 GLU 15 HB2 -1.04 -0.02 -0.24 -0.04 2.09 0.75 2dj1A4 GLU 15 HB3 -0.34 0.17 -0.39 -0.04 1.99 1.38 2dj1A4 GLU 15 HG2 -0.16 -0.04 0.00 -0.04 2.34 2.10 2dj1A4 GLU 15 HG3 -0.36 -0.15 -0.31 -0.04 2.34 1.47 2dj1A4 GLU 16 H -0.26 0.77 0.09 -0.55 8.60 8.66 2dj1A4 GLU 16 HA -0.15 0.14 0.91 -0.75 4.29 4.44 2dj1A4 GLU 16 HB2 -0.12 0.07 0.07 -0.04 2.09 2.07 2dj1A4 GLU 16 HB3 -0.12 0.02 -0.00 -0.04 1.99 1.83 2dj1A4 GLU 16 HG2 -0.08 0.04 -0.32 -0.04 2.34 1.94 2dj1A4 GLU 16 HG3 -0.07 -0.01 -0.08 -0.04 2.34 2.13 2dj1A4 ASN 17 H -0.18 0.22 0.07 -0.55 8.53 8.10 2dj1A4 ASN 17 HA -0.17 0.07 0.31 -0.75 4.76 4.22 2dj1A4 ASN 17 HB2 -0.17 0.18 0.08 -0.04 2.88 2.92 2dj1A4 ASN 17 HB3 -0.15 0.03 0.17 -0.04 2.79 2.80 2dj1A4 ASN 17 HD21 -0.12 0.04 -0.12 -0.04 7.03 6.78 2dj1A4 ASN 17 HD22 -0.10 0.01 -0.08 -0.04 7.74 7.53 2dj1A4 GLY 18 H -0.35 0.04 -0.32 -0.55 8.43 7.25 2dj1A4 GLY 18 HA2 -0.51 0.04 0.21 -0.51 4.01 3.24 2dj1A4 GLY 18 HA3 -0.31 0.18 0.59 -0.51 4.01 3.96 2dj1A4 VAL 19 H -0.34 0.26 -0.74 -0.55 8.24 6.87 2dj1A4 VAL 19 HA -0.31 0.38 0.75 -0.75 4.13 4.20 2dj1A4 VAL 19 HB -0.17 -0.03 0.15 -0.04 2.12 2.03 2dj1A4 VAL 19 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 2dj1A4 VAL 19 HG23 -0.29 -0.01 -0.19 -0.04 0.95 0.43 2dj1A4 TRP 20 H -0.15 0.77 0.36 -0.55 7.97 8.41 2dj1A4 TRP 20 HA -0.11 0.15 0.55 -0.75 4.62 4.46 2dj1A4 TRP 20 HB2 -0.22 -0.04 -0.04 -0.04 3.23 2.89 2dj1A4 TRP 20 HB3 -0.34 0.02 -0.06 -0.04 3.23 2.81 2dj1A4 TRP 20 HD1 -0.01 -0.02 -0.20 -0.04 7.22 6.94 2dj1A4 TRP 20 HE1 0.03 0.04 -0.01 -0.04 10.20 10.22 2dj1A4 TRP 20 HE3 -0.09 0.34 -0.06 -0.04 7.59 7.74 2dj1A4 TRP 20 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 2dj1A4 TRP 20 HZ3 -0.01 0.03 -0.08 -0.04 7.13 7.02 2dj1A4 TRP 20 HH2 0.01 -0.03 -0.05 -0.04 7.19 7.08 2dj1A4 VAL 21 H 0.15 0.57 -0.00 -0.55 8.24 8.41 2dj1A4 VAL 21 HA 0.04 0.19 0.92 -0.75 4.13 4.52 2dj1A4 VAL 21 HB 0.04 -0.14 0.13 -0.04 2.12 2.11 2dj1A4 VAL 21 HG13 0.04 0.01 -0.12 -0.04 0.97 0.87 2dj1A4 VAL 21 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 2dj1A4 LEU 22 H -0.01 0.34 0.16 -0.55 8.37 8.32 2dj1A4 LEU 22 HA -0.09 0.16 0.64 -0.75 4.35 4.31 2dj1A4 LEU 22 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.52 2dj1A4 LEU 22 HB3 0.04 -0.07 -0.07 -0.04 1.64 1.49 2dj1A4 LEU 22 HG -0.26 -0.01 -0.18 -0.04 1.64 1.15 2dj1A4 LEU 22 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.67 2dj1A4 LEU 22 HD23 -0.85 0.04 -0.16 -0.04 0.89 -0.12 2dj1A4 ASN 23 H 0.08 0.22 0.07 -0.55 8.53 8.36 2dj1A4 ASN 23 HA 0.09 0.16 0.56 -0.75 4.76 4.81 2dj1A4 ASN 23 HB2 0.05 -0.11 0.09 -0.04 2.88 2.87 2dj1A4 ASN 23 HB3 0.04 0.18 0.03 -0.04 2.79 3.00 2dj1A4 ASN 23 HD21 0.05 -0.39 -0.03 -0.04 7.03 6.62 2dj1A4 ASN 23 HD22 0.03 0.28 -0.04 -0.04 7.74 7.97 2dj1A4 ASP 24 H 0.06 0.25 0.14 -0.55 8.40 8.30 2dj1A4 ASP 24 HA 0.07 0.08 0.39 -0.75 4.63 4.41 2dj1A4 ASP 24 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 2dj1A4 ASP 24 HB3 0.01 -0.08 0.16 -0.04 2.70 2.75 2dj1A4 GLY 25 H 0.07 -0.07 -0.75 -0.55 8.43 7.14 2dj1A4 GLY 25 HA2 0.06 0.22 0.73 -0.51 4.01 4.50 2dj1A4 GLY 25 HA3 0.05 0.07 0.25 -0.51 4.01 3.87 2dj1A4 ASN 26 H 0.10 0.19 -0.03 -0.55 8.53 8.24 2dj1A4 ASN 26 HA 0.08 0.20 0.82 -0.75 4.76 5.10 2dj1A4 ASN 26 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 2dj1A4 ASN 26 HB3 0.03 0.08 -0.07 -0.04 2.79 2.79 2dj1A4 ASN 26 HD21 0.00 0.34 0.16 -0.04 7.03 7.49 2dj1A4 ASN 26 HD22 -0.02 0.18 0.19 -0.04 7.74 8.05 2dj1A4 PHE 27 H 0.23 0.22 -0.02 -0.55 8.34 8.21 2dj1A4 PHE 27 HA 0.07 0.07 0.43 -0.75 4.62 4.42 2dj1A4 PHE 27 HB2 0.07 -0.01 -0.19 -0.04 3.15 2.98 2dj1A4 PHE 27 HB3 0.08 -0.06 0.06 -0.04 3.06 3.10 2dj1A4 PHE 27 HD2 0.09 -0.04 -0.24 -0.04 7.28 7.05 2dj1A4 PHE 27 HE2 0.14 0.04 -0.18 -0.04 7.38 7.33 2dj1A4 PHE 27 HZ 0.56 0.05 -0.17 -0.04 7.32 7.72 2dj1A4 ASP 28 H 0.31 0.12 -0.07 -0.55 8.40 8.20 2dj1A4 ASP 28 HA 0.11 0.16 0.32 -0.75 4.63 4.47 2dj1A4 ASP 28 HB2 0.09 0.10 -0.11 -0.04 2.71 2.75 2dj1A4 ASP 28 HB3 0.19 0.05 0.01 -0.04 2.70 2.91 2dj1A4 ASN 29 H 0.09 0.02 -0.30 -0.55 8.53 7.80 2dj1A4 ASN 29 HA 0.02 0.10 0.28 -0.75 4.76 4.41 2dj1A4 ASN 29 HB2 0.07 -0.10 0.03 -0.04 2.88 2.84 2dj1A4 ASN 29 HB3 0.04 0.07 -0.05 -0.04 2.79 2.81 2dj1A4 ASN 29 HD21 0.02 0.04 0.05 -0.04 7.03 7.10 2dj1A4 ASN 29 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2dj1A4 PHE 30 H 0.13 0.24 -0.55 -0.55 8.34 7.61 2dj1A4 PHE 30 HA -0.13 0.04 0.38 -0.75 4.62 4.16 2dj1A4 PHE 30 HB2 -0.11 0.17 0.15 -0.04 3.15 3.31 2dj1A4 PHE 30 HB3 -0.19 0.01 0.14 -0.04 3.06 2.98 2dj1A4 PHE 30 HD2 -0.21 -0.00 -0.09 -0.04 7.28 6.94 2dj1A4 PHE 30 HE2 -0.42 0.02 -0.08 -0.04 7.38 6.86 2dj1A4 PHE 30 HZ -0.83 0.01 -0.08 -0.04 7.32 6.38 2dj1A4 VAL 31 H -0.02 0.41 -0.05 -0.55 8.24 8.03 2dj1A4 VAL 31 HA -0.20 0.01 0.29 -0.75 4.13 3.47 2dj1A4 VAL 31 HB -0.08 0.04 -0.00 -0.04 2.12 2.04 2dj1A4 VAL 31 HG13 -0.22 -0.05 -0.06 -0.04 0.97 0.60 2dj1A4 VAL 31 HG23 -0.07 0.01 -0.13 -0.04 0.95 0.73 2dj1A4 ALA 32 H -0.07 0.09 -1.16 -0.55 8.40 6.72 2dj1A4 ALA 32 HA -0.03 -0.04 0.30 -0.75 4.34 3.82 2dj1A4 ALA 32 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.39 2dj1A4 ASP 33 H -0.15 0.28 -0.05 -0.55 8.40 7.94 2dj1A4 ASP 33 HA -0.08 0.12 0.67 -0.75 4.63 4.58 2dj1A4 ASP 33 HB2 -0.10 -0.04 0.05 -0.04 2.71 2.59 2dj1A4 ASP 33 HB3 -0.18 0.03 0.06 -0.04 2.70 2.57 2dj1A4 LYS 34 H -0.25 0.19 -0.16 -0.55 8.42 7.65 2dj1A4 LYS 34 HA -0.18 0.04 0.58 -0.75 4.32 4.01 2dj1A4 LYS 34 HB2 -0.38 -0.02 -0.06 -0.04 1.87 1.37 2dj1A4 LYS 34 HB3 -0.25 0.00 -0.17 -0.04 1.79 1.34 2dj1A4 LYS 34 HG2 -0.35 0.02 -0.04 -0.04 1.46 1.05 2dj1A4 LYS 34 HG3 -0.63 0.04 -0.02 -0.04 1.46 0.81 2dj1A4 LYS 34 HD2 -1.23 -0.05 -0.07 -0.04 1.69 0.30 2dj1A4 LYS 34 HD3 -0.89 -0.06 -0.14 -0.04 1.68 0.55 2dj1A4 LYS 34 HE2 -0.14 -0.08 -0.01 -0.04 2.99 2.71 2dj1A4 LYS 34 HE3 -0.20 0.10 -0.00 -0.04 2.99 2.85 2dj1A4 ASP 35 H -0.09 0.09 0.15 -0.55 8.40 8.00 2dj1A4 ASP 35 HA -0.04 0.19 0.72 -0.75 4.63 4.75 2dj1A4 ASP 35 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.78 2dj1A4 ASP 35 HB3 -0.01 0.00 0.09 -0.04 2.70 2.73 2dj1A4 THR 36 H -0.06 0.10 0.13 -0.55 8.28 7.91 2dj1A4 THR 36 HA -0.04 0.37 1.06 -0.75 4.39 5.03 2dj1A4 THR 36 HB -0.05 -0.01 0.11 -0.04 4.32 4.32 2dj1A4 THR 36 HG23 -0.09 0.02 -0.10 -0.04 1.22 1.00 2dj1A4 VAL 37 H -0.03 0.63 0.28 -0.55 8.24 8.57 2dj1A4 VAL 37 HA 0.00 0.11 0.90 -0.75 4.13 4.39 2dj1A4 VAL 37 HB -0.03 -0.06 -0.04 -0.04 2.12 1.95 2dj1A4 VAL 37 HG13 0.16 0.00 -0.02 -0.04 0.97 1.07 2dj1A4 VAL 37 HG23 -0.10 -0.00 -0.47 -0.04 0.95 0.33 2dj1A4 LEU 38 H 0.02 0.33 0.21 -0.55 8.37 8.38 2dj1A4 LEU 38 HA -0.02 0.10 0.89 -0.75 4.35 4.57 2dj1A4 LEU 38 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 2dj1A4 LEU 38 HB3 0.01 -0.00 0.10 -0.04 1.64 1.71 2dj1A4 LEU 38 HG 0.08 0.03 -0.24 -0.04 1.64 1.47 2dj1A4 LEU 38 HD13 -0.06 -0.00 0.09 -0.04 0.93 0.91 2dj1A4 LEU 38 HD23 0.09 -0.04 -0.07 -0.04 0.89 0.83 2dj1A4 LEU 39 H -0.06 0.65 0.29 -0.55 8.37 8.70 2dj1A4 LEU 39 HA -0.09 0.18 0.82 -0.75 4.35 4.51 2dj1A4 LEU 39 HB2 -0.37 -0.04 -0.11 -0.04 1.64 1.08 2dj1A4 LEU 39 HB3 -0.32 -0.06 -0.13 -0.04 1.64 1.10 2dj1A4 LEU 39 HG -0.09 0.00 -0.56 -0.04 1.64 0.96 2dj1A4 LEU 39 HD13 -0.07 -0.01 -0.25 -0.04 0.93 0.57 2dj1A4 LEU 39 HD23 -0.10 0.07 -0.31 -0.04 0.89 0.51 2dj1A4 GLU 40 H -0.15 0.30 0.20 -0.55 8.60 8.40 2dj1A4 GLU 40 HA -0.14 0.22 1.23 -0.75 4.29 4.85 2dj1A4 GLU 40 HB2 -0.43 -0.01 -0.01 -0.04 2.09 1.61 2dj1A4 GLU 40 HB3 -0.30 0.02 0.21 -0.04 1.99 1.88 2dj1A4 GLU 40 HG2 -0.13 0.08 -0.28 -0.04 2.34 1.97 2dj1A4 GLU 40 HG3 -0.31 -0.03 -0.05 -0.04 2.34 1.91 2dj1A4 PHE 41 H 0.15 0.71 0.39 -0.55 8.34 9.04 2dj1A4 PHE 41 HA 0.03 0.32 0.96 -0.75 4.62 5.17 2dj1A4 PHE 41 HB2 0.17 0.03 0.24 -0.04 3.15 3.55 2dj1A4 PHE 41 HB3 0.25 -0.06 0.15 -0.04 3.06 3.36 2dj1A4 PHE 41 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 2dj1A4 PHE 41 HE2 -0.11 -0.02 -0.20 -0.04 7.38 7.00 2dj1A4 PHE 41 HZ -0.24 0.02 -0.17 -0.04 7.32 6.89 2dj1A4 TYR 42 H -0.14 0.39 0.45 -0.55 8.29 8.44 2dj1A4 TYR 42 HA -0.07 0.12 0.84 -0.75 4.56 4.70 2dj1A4 TYR 42 HB2 -0.12 -0.03 0.11 -0.04 3.06 2.98 2dj1A4 TYR 42 HB3 -0.07 0.09 -0.23 -0.04 2.98 2.73 2dj1A4 TYR 42 HD2 -0.15 0.06 -0.26 -0.04 7.15 6.76 2dj1A4 TYR 42 HE2 -0.08 0.01 -0.26 -0.04 6.85 6.47 2dj1A4 ALA 43 H -0.14 0.27 0.18 -0.55 8.40 8.17 2dj1A4 ALA 43 HA -0.67 0.17 0.88 -0.75 4.34 3.96 2dj1A4 ALA 43 HB3 -1.84 0.01 0.00 -0.04 1.41 -0.45 2dj1A4 PRO 44 HA 0.00 0.14 0.37 -0.51 4.44 4.44 2dj1A4 PRO 44 HB2 0.05 0.09 -0.03 -0.04 2.28 2.34 2dj1A4 PRO 44 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 2dj1A4 PRO 44 HG2 0.09 0.05 0.04 -0.04 2.03 2.17 2dj1A4 PRO 44 HG3 0.00 0.08 0.04 -0.04 2.03 2.12 2dj1A4 PRO 44 HD2 -0.43 0.08 0.25 -0.04 3.68 3.54 2dj1A4 PRO 44 HD3 -0.26 0.14 0.15 -0.04 3.65 3.64 2dj1A4 TRP 45 H -0.71 0.02 -0.23 -0.55 7.97 6.50 2dj1A4 TRP 45 HA 0.02 0.21 0.64 -0.75 4.62 4.74 2dj1A4 TRP 45 HB2 0.01 0.04 0.00 -0.04 3.23 3.24 2dj1A4 TRP 45 HB3 0.01 0.05 0.02 -0.04 3.23 3.26 2dj1A4 TRP 45 HD1 -0.03 0.04 0.01 -0.04 7.22 7.20 2dj1A4 TRP 45 HE1 -0.09 0.03 0.00 -0.04 10.20 10.11 2dj1A4 TRP 45 HE3 0.03 -0.00 -0.53 -0.04 7.59 7.04 2dj1A4 TRP 45 HZ2 0.02 0.05 -0.08 -0.04 7.44 7.38 2dj1A4 TRP 45 HZ3 0.07 0.02 -0.04 -0.04 7.13 7.14 2dj1A4 TRP 45 HH2 0.22 0.05 -0.06 -0.04 7.19 7.36 2dj1A4 CYS 46 H -1.02 -0.04 -0.31 -0.55 8.50 6.59 2dj1A4 CYS 46 HA 0.28 0.13 0.54 -0.75 4.58 4.77 2dj1A4 CYS 46 HB2 -1.58 0.01 0.07 -0.04 2.97 1.43 2dj1A4 CYS 46 HB3 -0.45 -0.03 0.22 -0.04 2.97 2.67 2dj1A4 GLY 47 H 0.14 0.42 0.25 -0.55 8.43 8.69 2dj1A4 GLY 47 HA2 0.03 0.10 0.29 -0.51 4.01 3.92 2dj1A4 GLY 47 HA3 0.08 0.10 0.32 -0.51 4.01 4.00 2dj1A4 HIS 48 H 0.17 0.05 -0.53 -0.55 8.41 7.55 2dj1A4 HIS 48 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2dj1A4 HIS 48 HB2 0.05 -0.01 0.08 -0.04 3.26 3.34 2dj1A4 HIS 48 HB3 0.02 0.03 -0.00 -0.04 3.20 3.20 2dj1A4 HIS 48 HD2 0.03 -0.02 0.04 -0.04 6.97 6.98 2dj1A4 HIS 48 HE1 -0.04 0.04 0.02 -0.04 7.75 7.73 2dj1A4 CYS 49 H 0.05 0.38 -0.20 -0.55 8.50 8.18 2dj1A4 CYS 49 HA 0.06 0.04 0.36 -0.75 4.58 4.28 2dj1A4 CYS 49 HB2 -0.06 -0.01 -0.00 -0.04 2.97 2.87 2dj1A4 CYS 49 HB3 0.02 -0.08 0.14 -0.04 2.97 3.01 2dj1A4 LYS 50 H -0.01 0.39 -0.46 -0.55 8.42 7.79 2dj1A4 LYS 50 HA -0.05 -0.01 0.37 -0.75 4.32 3.87 2dj1A4 LYS 50 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 2dj1A4 LYS 50 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 2dj1A4 LYS 50 HG2 -0.01 -0.06 0.16 -0.04 1.46 1.51 2dj1A4 LYS 50 HG3 0.01 -0.07 0.14 -0.04 1.46 1.50 2dj1A4 LYS 50 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 2dj1A4 LYS 50 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.55 2dj1A4 LYS 50 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2dj1A4 LYS 50 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dj1A4 GLN 51 H -0.02 0.39 -0.15 -0.55 8.47 8.14 2dj1A4 GLN 51 HA -0.01 0.07 0.53 -0.75 4.36 4.19 2dj1A4 GLN 51 HB2 -0.08 0.14 0.16 -0.04 2.15 2.33 2dj1A4 GLN 51 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 2dj1A4 GLN 51 HG2 -0.01 -0.00 0.07 -0.04 2.40 2.42 2dj1A4 GLN 51 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 2dj1A4 GLN 51 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 2dj1A4 GLN 51 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 2dj1A4 PHE 52 H 0.06 0.27 -0.35 -0.55 8.34 7.77 2dj1A4 PHE 52 HA -0.06 0.10 0.75 -0.75 4.62 4.66 2dj1A4 PHE 52 HB2 -0.14 0.03 0.05 -0.04 3.15 3.05 2dj1A4 PHE 52 HB3 -0.10 0.00 0.08 -0.04 3.06 3.00 2dj1A4 PHE 52 HD2 -0.09 0.01 0.02 -0.04 7.28 7.18 2dj1A4 PHE 52 HE2 -0.13 0.09 0.01 -0.04 7.38 7.31 2dj1A4 PHE 52 HZ 0.03 -0.08 -0.08 -0.04 7.32 7.15 2dj1A4 ALA 53 H -0.04 0.35 -0.35 -0.55 8.40 7.82 2dj1A4 ALA 53 HA -0.15 0.00 0.45 -0.75 4.34 3.89 2dj1A4 ALA 53 HB3 -0.11 0.06 0.11 -0.04 1.41 1.42 2dj1A4 PRO 54 HA -0.11 0.07 0.40 -0.51 4.44 4.29 2dj1A4 PRO 54 HB2 -0.07 0.03 0.03 -0.04 2.28 2.23 2dj1A4 PRO 54 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 2dj1A4 PRO 54 HG2 -0.05 0.11 -0.01 -0.04 2.03 2.03 2dj1A4 PRO 54 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 2dj1A4 PRO 54 HD2 -0.06 0.08 -0.07 -0.04 3.68 3.59 2dj1A4 PRO 54 HD3 -0.07 0.15 0.19 -0.04 3.65 3.88 2dj1A4 GLU 55 H -0.18 0.12 -0.96 -0.55 8.60 7.03 2dj1A4 GLU 55 HA -0.12 0.13 0.69 -0.75 4.29 4.24 2dj1A4 GLU 55 HB2 -0.04 0.11 0.08 -0.04 2.09 2.20 2dj1A4 GLU 55 HB3 -0.34 0.06 0.11 -0.04 1.99 1.78 2dj1A4 GLU 55 HG2 0.21 0.07 0.02 -0.04 2.34 2.59 2dj1A4 GLU 55 HG3 -0.09 -0.08 -0.11 -0.04 2.34 2.02 2dj1A4 TYR 56 H -0.44 0.54 -0.03 -0.55 8.29 7.81 2dj1A4 TYR 56 HA -0.49 0.00 0.40 -0.75 4.56 3.73 2dj1A4 TYR 56 HB2 -0.84 0.13 0.17 -0.04 3.06 2.48 2dj1A4 TYR 56 HB3 -0.35 0.08 0.08 -0.04 2.98 2.76 2dj1A4 TYR 56 HD2 -0.20 -0.01 -0.07 -0.04 7.15 6.83 2dj1A4 TYR 56 HE2 -0.07 0.05 -0.18 -0.04 6.85 6.61 2dj1A4 GLU 57 H -0.19 0.28 -0.34 -0.55 8.60 7.79 2dj1A4 GLU 57 HA -0.30 0.08 0.39 -0.75 4.29 3.71 2dj1A4 GLU 57 HB2 -0.18 0.18 0.15 -0.04 2.09 2.19 2dj1A4 GLU 57 HB3 -0.17 0.03 0.09 -0.04 1.99 1.89 2dj1A4 GLU 57 HG2 -0.14 -0.10 0.00 -0.04 2.34 2.05 2dj1A4 GLU 57 HG3 -0.14 0.03 -0.09 -0.04 2.34 2.10 2dj1A4 LYS 58 H -0.17 0.21 -0.44 -0.55 8.42 7.46 2dj1A4 LYS 58 HA -0.12 0.04 0.39 -0.75 4.32 3.88 2dj1A4 LYS 58 HB2 -0.10 0.19 0.15 -0.04 1.87 2.07 2dj1A4 LYS 58 HB3 -0.07 -0.06 0.04 -0.04 1.79 1.66 2dj1A4 LYS 58 HG2 -0.08 -0.05 0.08 -0.04 1.46 1.37 2dj1A4 LYS 58 HG3 -0.10 0.32 0.25 -0.04 1.46 1.89 2dj1A4 LYS 58 HD2 -0.05 -0.05 0.05 -0.04 1.69 1.60 2dj1A4 LYS 58 HD3 -0.05 -0.02 0.05 -0.04 1.68 1.62 2dj1A4 LYS 58 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 2dj1A4 LYS 58 HE3 -0.06 0.08 0.09 -0.04 2.99 3.06 2dj1A4 ILE 59 H -0.19 0.30 -0.37 -0.55 8.25 7.44 2dj1A4 ILE 59 HA -0.09 0.01 0.41 -0.75 4.18 3.75 2dj1A4 ILE 59 HB -0.26 0.21 0.06 -0.04 1.89 1.86 2dj1A4 ILE 59 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 2dj1A4 ILE 59 HG13 -0.07 0.03 0.02 -0.04 1.21 1.15 2dj1A4 ILE 59 HG23 -0.09 -0.03 -0.11 -0.04 0.93 0.65 2dj1A4 ILE 59 HD13 0.07 0.00 -0.16 -0.04 0.88 0.75 2dj1A4 ALA 60 H -0.30 0.31 -0.31 -0.55 8.40 7.56 2dj1A4 ALA 60 HA -0.19 -0.05 0.33 -0.75 4.34 3.68 2dj1A4 ALA 60 HB3 -0.28 0.06 0.07 -0.04 1.41 1.22 2dj1A4 SER 61 H -0.15 0.38 -0.09 -0.55 8.46 8.05 2dj1A4 SER 61 HA -0.08 0.03 0.38 -0.75 4.49 4.06 2dj1A4 SER 61 HB2 -0.08 0.03 0.05 -0.04 3.95 3.92 2dj1A4 SER 61 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.84 2dj1A4 THR 62 H -0.08 0.35 -0.23 -0.55 8.28 7.77 2dj1A4 THR 62 HA -0.04 -0.01 0.39 -0.75 4.39 3.97 2dj1A4 THR 62 HB -0.06 0.08 0.24 -0.04 4.32 4.54 2dj1A4 THR 62 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 2dj1A4 LEU 63 H -0.06 0.63 0.06 -0.55 8.37 8.45 2dj1A4 LEU 63 HA -0.03 -0.03 0.40 -0.75 4.35 3.94 2dj1A4 LEU 63 HB2 -0.06 0.10 -0.00 -0.04 1.64 1.64 2dj1A4 LEU 63 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.55 2dj1A4 LEU 63 HG -0.06 0.03 0.07 -0.04 1.64 1.64 2dj1A4 LEU 63 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.64 2dj1A4 LEU 63 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 2dj1A4 LYS 64 H -0.04 0.29 -0.71 -0.55 8.42 7.40 2dj1A4 LYS 64 HA 0.01 0.15 0.46 -0.75 4.32 4.19 2dj1A4 LYS 64 HB2 -0.04 0.06 0.22 -0.04 1.87 2.07 2dj1A4 LYS 64 HB3 -0.02 0.05 0.20 -0.04 1.79 1.97 2dj1A4 LYS 64 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2dj1A4 LYS 64 HG3 0.05 0.02 0.08 -0.04 1.46 1.57 2dj1A4 LYS 64 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.61 2dj1A4 LYS 64 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 2dj1A4 LYS 64 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2dj1A4 LYS 64 HE3 -0.10 0.01 -0.16 -0.04 2.99 2.70 2dj1A4 ASP 65 H -0.02 0.43 -0.02 -0.55 8.40 8.24 2dj1A4 ASP 65 HA -0.01 0.05 0.58 -0.75 4.63 4.50 2dj1A4 ASP 65 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.71 2dj1A4 ASP 65 HB3 -0.02 0.04 0.07 -0.04 2.70 2.75 2dj1A4 ASN 66 H -0.02 0.12 -0.37 -0.55 8.53 7.72 2dj1A4 ASN 66 HA -0.01 -0.11 0.33 -0.75 4.76 4.22 2dj1A4 ASN 66 HB2 -0.02 -0.12 0.12 -0.04 2.88 2.81 2dj1A4 ASN 66 HB3 -0.02 0.23 0.15 -0.04 2.79 3.11 2dj1A4 ASN 66 HD21 -0.02 0.35 -0.51 -0.04 7.03 6.81 2dj1A4 ASN 66 HD22 -0.02 0.06 -0.16 -0.04 7.74 7.57 2dj1A4 ASP 67 H -0.01 0.04 0.14 -0.55 8.40 8.03 2dj1A4 ASP 67 HA -0.01 0.05 0.76 -0.75 4.63 4.68 2dj1A4 ASP 67 HB2 -0.00 -0.03 0.03 -0.04 2.71 2.67 2dj1A4 ASP 67 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.70 2dj1A4 PRO 68 HA -0.01 0.04 0.37 -0.51 4.44 4.33 2dj1A4 PRO 68 HB2 -0.02 0.10 -0.02 -0.04 2.28 2.30 2dj1A4 PRO 68 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 2dj1A4 PRO 68 HG2 -0.03 -0.01 -0.08 -0.04 2.03 1.87 2dj1A4 PRO 68 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 2dj1A4 PRO 68 HD2 -0.02 0.07 0.18 -0.04 3.68 3.86 2dj1A4 PRO 68 HD3 -0.01 0.05 0.13 -0.04 3.65 3.78 2dj1A4 PRO 69 HA -0.01 0.44 0.54 -0.51 4.44 4.90 2dj1A4 PRO 69 HB2 0.00 -0.04 0.10 -0.04 2.28 2.30 2dj1A4 PRO 69 HB3 -0.00 0.09 0.19 -0.04 2.02 2.25 2dj1A4 PRO 69 HG2 -0.03 -0.04 0.19 -0.04 2.03 2.11 2dj1A4 PRO 69 HG3 -0.02 -0.03 0.14 -0.04 2.03 2.08 2dj1A4 PRO 69 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 2dj1A4 PRO 69 HD3 -0.01 0.09 0.23 -0.04 3.65 3.91 2dj1A4 ILE 70 H -0.01 0.45 0.24 -0.55 8.25 8.39 2dj1A4 ILE 70 HA -0.01 0.17 0.72 -0.75 4.18 4.31 2dj1A4 ILE 70 HB -0.02 -0.02 -0.05 -0.04 1.89 1.75 2dj1A4 ILE 70 HG12 -0.04 -0.04 -0.16 -0.04 1.49 1.21 2dj1A4 ILE 70 HG13 -0.03 0.27 -0.22 -0.04 1.21 1.18 2dj1A4 ILE 70 HG23 -0.02 -0.04 -0.14 -0.04 0.93 0.69 2dj1A4 ILE 70 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.61 2dj1A4 ALA 71 H 0.04 0.20 0.15 -0.55 8.40 8.24 2dj1A4 ALA 71 HA 0.21 0.20 0.93 -0.75 4.34 4.93 2dj1A4 ALA 71 HB3 0.28 0.01 -0.00 -0.04 1.41 1.65 2dj1A4 VAL 72 H 0.06 0.25 0.13 -0.55 8.24 8.13 2dj1A4 VAL 72 HA 0.00 0.05 0.69 -0.75 4.13 4.12 2dj1A4 VAL 72 HB -0.28 0.03 0.13 -0.04 2.12 1.96 2dj1A4 VAL 72 HG13 -0.74 -0.00 -0.13 -0.04 0.97 0.06 2dj1A4 VAL 72 HG23 -0.17 -0.01 -0.17 -0.04 0.95 0.56 2dj1A4 ALA 73 H 0.08 0.30 0.21 -0.55 8.40 8.44 2dj1A4 ALA 73 HA 0.08 0.19 0.98 -0.75 4.34 4.84 2dj1A4 ALA 73 HB3 0.02 -0.00 -0.06 -0.04 1.41 1.33 2dj1A4 LYS 74 H 0.06 0.71 0.38 -0.55 8.42 9.02 2dj1A4 LYS 74 HA 0.06 0.16 1.07 -0.75 4.32 4.85 2dj1A4 LYS 74 HB2 0.20 0.01 0.05 -0.04 1.87 2.09 2dj1A4 LYS 74 HB3 0.17 0.01 -0.15 -0.04 1.79 1.78 2dj1A4 LYS 74 HG2 0.07 0.09 -0.07 -0.04 1.46 1.50 2dj1A4 LYS 74 HG3 0.20 -0.07 -0.27 -0.04 1.46 1.28 2dj1A4 LYS 74 HD2 0.07 -0.06 -0.14 -0.04 1.69 1.53 2dj1A4 LYS 74 HD3 -0.18 -0.01 -0.13 -0.04 1.68 1.31 2dj1A4 LYS 74 HE2 -0.05 0.06 -0.13 -0.04 2.99 2.84 2dj1A4 LYS 74 HE3 -0.16 -0.03 -0.09 -0.04 2.99 2.67 2dj1A4 ILE 75 H -0.04 0.76 0.32 -0.55 8.25 8.74 2dj1A4 ILE 75 HA -0.00 0.23 0.88 -0.75 4.18 4.53 2dj1A4 ILE 75 HB -0.31 -0.01 -0.09 -0.04 1.89 1.45 2dj1A4 ILE 75 HG12 0.06 0.08 -0.33 -0.04 1.49 1.26 2dj1A4 ILE 75 HG13 -0.06 -0.10 -0.83 -0.04 1.21 0.17 2dj1A4 ILE 75 HG23 0.06 -0.00 -0.23 -0.04 0.93 0.72 2dj1A4 ILE 75 HD13 0.07 -0.00 -0.24 -0.04 0.88 0.66 2dj1A4 ASP 76 H -0.11 0.24 0.11 -0.55 8.40 8.09 2dj1A4 ASP 76 HA -0.74 0.24 0.83 -0.75 4.63 4.20 2dj1A4 ASP 76 HB2 -0.45 0.09 0.07 -0.04 2.71 2.38 2dj1A4 ASP 76 HB3 -0.18 -0.04 0.24 -0.04 2.70 2.68 2dj1A4 ALA 77 H -0.11 0.36 0.31 -0.55 8.40 8.42 2dj1A4 ALA 77 HA 0.15 0.17 0.36 -0.75 4.34 4.27 2dj1A4 ALA 77 HB3 0.19 0.04 0.08 -0.04 1.41 1.67 2dj1A4 THR 78 H -0.16 0.09 -0.24 -0.55 8.28 7.42 2dj1A4 THR 78 HA 0.06 0.10 0.30 -0.75 4.39 4.11 2dj1A4 THR 78 HB 0.08 0.06 0.02 -0.04 4.32 4.43 2dj1A4 THR 78 HG23 0.17 -0.02 0.05 -0.04 1.22 1.38 2dj1A4 SER 79 H -0.06 0.27 -0.35 -0.55 8.46 7.77 2dj1A4 SER 79 HA 0.01 0.14 0.70 -0.75 4.49 4.59 2dj1A4 SER 79 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 2dj1A4 SER 79 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 2dj1A4 ALA 80 H 0.01 0.58 -0.00 -0.55 8.40 8.44 2dj1A4 ALA 80 HA 0.02 0.09 0.94 -0.75 4.34 4.65 2dj1A4 ALA 80 HB3 0.05 -0.05 0.03 -0.04 1.41 1.40 2dj1A4 SER 81 H 0.02 0.21 0.04 -0.55 8.46 8.19 2dj1A4 SER 81 HA 0.04 0.23 0.55 -0.75 4.49 4.55 2dj1A4 SER 81 HB2 0.02 0.12 0.04 -0.04 3.95 4.09 2dj1A4 SER 81 HB3 0.01 -0.09 0.15 -0.04 3.93 3.96 2dj1A4 MET 82 H 0.00 0.11 0.07 -0.55 8.47 8.11 2dj1A4 MET 82 HA -0.02 0.13 0.33 -0.75 4.52 4.22 2dj1A4 MET 82 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 2dj1A4 MET 82 HB3 -0.03 -0.15 0.13 -0.04 2.03 1.94 2dj1A4 MET 82 HG2 -0.06 0.02 -0.31 -0.04 2.63 2.23 2dj1A4 MET 82 HG3 -0.03 0.08 -0.02 -0.04 2.56 2.55 2dj1A4 MET 82 HE3 -0.05 -0.02 0.01 -0.04 2.10 2.01 2dj1A4 LEU 83 H -0.04 0.01 -0.25 -0.55 8.37 7.54 2dj1A4 LEU 83 HA -0.12 0.10 0.29 -0.75 4.35 3.87 2dj1A4 LEU 83 HB2 0.06 0.03 -0.10 -0.04 1.64 1.60 2dj1A4 LEU 83 HB3 0.00 0.06 -0.11 -0.04 1.64 1.55 2dj1A4 LEU 83 HG -0.17 -0.08 -0.01 -0.04 1.64 1.34 2dj1A4 LEU 83 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.62 2dj1A4 LEU 83 HD23 -1.37 0.03 -0.08 -0.04 0.89 -0.57 2dj1A4 ALA 84 H 0.05 0.18 -0.50 -0.55 8.40 7.58 2dj1A4 ALA 84 HA -0.11 -0.06 0.34 -0.75 4.34 3.76 2dj1A4 ALA 84 HB3 0.02 0.10 0.19 -0.04 1.41 1.68 2dj1A4 SER 85 H -0.01 0.52 -0.14 -0.55 8.46 8.28 2dj1A4 SER 85 HA -0.03 0.01 0.36 -0.75 4.49 4.07 2dj1A4 SER 85 HB2 -0.03 0.14 0.12 -0.04 3.95 4.13 2dj1A4 SER 85 HB3 -0.03 0.00 -0.00 -0.04 3.93 3.86 2dj1A4 LYS 86 H -0.05 0.30 -0.43 -0.55 8.42 7.69 2dj1A4 LYS 86 HA -0.17 0.03 0.39 -0.75 4.32 3.82 2dj1A4 LYS 86 HB2 -0.16 -0.08 0.13 -0.04 1.87 1.72 2dj1A4 LYS 86 HB3 -0.35 0.01 0.12 -0.04 1.79 1.53 2dj1A4 LYS 86 HG2 -0.55 0.02 -0.06 -0.04 1.46 0.82 2dj1A4 LYS 86 HG3 -0.21 0.00 -0.01 -0.04 1.46 1.21 2dj1A4 LYS 86 HD2 -0.15 -0.07 -0.06 -0.04 1.69 1.37 2dj1A4 LYS 86 HD3 -0.31 -0.03 -0.08 -0.04 1.68 1.23 2dj1A4 LYS 86 HE2 -0.10 0.04 -0.05 -0.04 2.99 2.84 2dj1A4 LYS 86 HE3 0.20 -0.03 -0.10 -0.04 2.99 3.03 2dj1A4 PHE 87 H 0.12 0.37 -0.09 -0.55 8.34 8.18 2dj1A4 PHE 87 HA 0.03 0.22 0.68 -0.75 4.62 4.80 2dj1A4 PHE 87 HB2 -0.11 -0.04 0.02 -0.04 3.15 2.97 2dj1A4 PHE 87 HB3 0.08 -0.01 0.08 -0.04 3.06 3.16 2dj1A4 PHE 87 HD2 0.20 0.07 -0.07 -0.04 7.28 7.44 2dj1A4 PHE 87 HE2 0.21 -0.03 -0.12 -0.04 7.38 7.40 2dj1A4 PHE 87 HZ 0.45 0.01 -0.18 -0.04 7.32 7.56 2dj1A4 ASP 88 H -0.03 0.35 -0.89 -0.55 8.40 7.28 2dj1A4 ASP 88 HA -0.04 0.02 0.22 -0.75 4.63 4.07 2dj1A4 ASP 88 HB2 -0.01 0.08 -0.10 -0.04 2.71 2.64 2dj1A4 ASP 88 HB3 -0.01 0.02 0.00 -0.04 2.70 2.67 2dj1A4 VAL 89 H -0.14 0.58 -0.34 -0.55 8.24 7.79 2dj1A4 VAL 89 HA -0.26 0.07 0.46 -0.75 4.13 3.65 2dj1A4 VAL 89 HB -0.36 -0.07 0.20 -0.04 2.12 1.84 2dj1A4 VAL 89 HG13 -0.37 -0.05 -0.05 -0.04 0.97 0.46 2dj1A4 VAL 89 HG23 -1.51 0.02 -0.04 -0.04 0.95 -0.62 2dj1A4 SER 90 H -0.18 0.32 0.23 -0.55 8.46 8.28 2dj1A4 SER 90 HA -0.12 0.15 0.83 -0.75 4.49 4.60 2dj1A4 SER 90 HB2 -0.07 0.05 -0.12 -0.04 3.95 3.77 2dj1A4 SER 90 HB3 -0.08 0.02 0.14 -0.04 3.93 3.97 2dj1A4 GLY 91 H -0.73 0.22 -0.20 -0.55 8.43 7.18 2dj1A4 GLY 91 HA2 -0.28 0.03 0.30 -0.51 4.01 3.55 2dj1A4 GLY 91 HA3 -0.23 0.13 0.36 -0.51 4.01 3.77 2dj1A4 TYR 92 H 0.03 0.29 0.12 -0.55 8.29 8.18 2dj1A4 TYR 92 HA 0.05 0.04 0.17 -0.75 4.56 4.06 2dj1A4 TYR 92 HB2 -0.07 -0.07 -0.11 -0.04 3.06 2.77 2dj1A4 TYR 92 HB3 0.00 0.03 0.08 -0.04 2.98 3.05 2dj1A4 TYR 92 HD2 0.17 -0.00 -0.22 -0.04 7.15 7.05 2dj1A4 TYR 92 HE2 0.18 -0.00 -0.11 -0.04 6.85 6.87 2dj1A4 PRO 93 HA 0.20 0.12 0.48 -0.51 4.44 4.74 2dj1A4 PRO 93 HB2 -0.06 0.07 -0.05 -0.04 2.28 2.20 2dj1A4 PRO 93 HB3 0.06 -0.03 0.12 -0.04 2.02 2.13 2dj1A4 PRO 93 HG2 -0.07 0.06 0.06 -0.04 2.03 2.03 2dj1A4 PRO 93 HG3 -0.08 0.02 0.03 -0.04 2.03 1.96 2dj1A4 PRO 93 HD2 0.19 0.15 0.32 -0.04 3.68 4.29 2dj1A4 PRO 93 HD3 0.29 -0.03 0.19 -0.04 3.65 4.06 2dj1A4 THR 94 H 0.20 0.56 0.33 -0.55 8.28 8.82 2dj1A4 THR 94 HA 0.08 0.17 0.91 -0.75 4.39 4.79 2dj1A4 THR 94 HB 0.18 -0.07 0.16 -0.04 4.32 4.55 2dj1A4 THR 94 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 2dj1A4 ILE 95 H 0.14 0.23 0.23 -0.55 8.25 8.30 2dj1A4 ILE 95 HA 0.02 0.19 1.22 -0.75 4.18 4.85 2dj1A4 ILE 95 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 2dj1A4 ILE 95 HG12 -0.05 0.05 -0.09 -0.04 1.49 1.36 2dj1A4 ILE 95 HG13 0.03 -0.10 -0.23 -0.04 1.21 0.87 2dj1A4 ILE 95 HG23 -0.19 0.02 0.03 -0.04 0.93 0.75 2dj1A4 ILE 95 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 2dj1A4 LYS 96 H -0.03 0.77 0.50 -0.55 8.42 9.11 2dj1A4 LYS 96 HA 0.13 0.14 0.84 -0.75 4.32 4.67 2dj1A4 LYS 96 HB2 -0.09 -0.03 -0.04 -0.04 1.87 1.68 2dj1A4 LYS 96 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 2dj1A4 LYS 96 HG2 0.19 0.07 -0.60 -0.04 1.46 1.08 2dj1A4 LYS 96 HG3 0.22 -0.02 -0.15 -0.04 1.46 1.47 2dj1A4 LYS 96 HD2 0.29 -0.00 -0.09 -0.04 1.69 1.85 2dj1A4 LYS 96 HD3 0.19 -0.10 0.13 -0.04 1.68 1.86 2dj1A4 LYS 96 HE2 0.13 -0.03 0.00 -0.04 2.99 3.05 2dj1A4 LYS 96 HE3 0.20 0.09 -0.02 -0.04 2.99 3.22 2dj1A4 ILE 97 H 0.10 0.36 0.25 -0.55 8.25 8.41 2dj1A4 ILE 97 HA -0.01 0.09 1.03 -0.75 4.18 4.54 2dj1A4 ILE 97 HB 0.04 0.09 0.06 -0.04 1.89 2.04 2dj1A4 ILE 97 HG12 -0.05 -0.01 -0.07 -0.04 1.49 1.32 2dj1A4 ILE 97 HG13 -0.00 -0.12 -0.59 -0.04 1.21 0.45 2dj1A4 ILE 97 HG23 -0.08 0.00 -0.20 -0.04 0.93 0.62 2dj1A4 ILE 97 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 2dj1A4 LEU 98 H 0.01 0.48 0.24 -0.55 8.37 8.56 2dj1A4 LEU 98 HA 0.17 0.24 0.95 -0.75 4.35 4.96 2dj1A4 LEU 98 HB2 0.09 -0.07 -0.10 -0.04 1.64 1.52 2dj1A4 LEU 98 HB3 0.02 -0.01 0.19 -0.04 1.64 1.80 2dj1A4 LEU 98 HG 0.11 -0.15 -0.20 -0.04 1.64 1.36 2dj1A4 LEU 98 HD13 0.40 0.00 -0.25 -0.04 0.93 1.05 2dj1A4 LEU 98 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 2dj1A4 LYS 99 H 0.12 0.70 0.23 -0.55 8.42 8.91 2dj1A4 LYS 99 HA 0.02 0.23 1.00 -0.75 4.32 4.82 2dj1A4 LYS 99 HB2 0.05 -0.03 -0.07 -0.04 1.87 1.78 2dj1A4 LYS 99 HB3 0.16 -0.04 0.16 -0.04 1.79 2.03 2dj1A4 LYS 99 HG2 0.25 0.07 -0.08 -0.04 1.46 1.67 2dj1A4 LYS 99 HG3 0.12 -0.01 -0.16 -0.04 1.46 1.37 2dj1A4 LYS 99 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 2dj1A4 LYS 99 HD3 -0.13 -0.09 -0.21 -0.04 1.68 1.21 2dj1A4 LYS 99 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 2dj1A4 LYS 99 HE3 0.13 0.13 -0.07 -0.04 2.99 3.14 2dj1A4 LYS 100 H 0.02 0.77 0.20 -0.55 8.42 8.86 2dj1A4 LYS 100 HA 0.01 0.15 0.39 -0.75 4.32 4.12 2dj1A4 LYS 100 HB2 0.06 0.10 -0.10 -0.04 1.87 1.89 2dj1A4 LYS 100 HB3 0.03 -0.01 0.19 -0.04 1.79 1.96 2dj1A4 LYS 100 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 2dj1A4 LYS 100 HG3 0.05 -0.00 -0.18 -0.04 1.46 1.28 2dj1A4 LYS 100 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2dj1A4 LYS 100 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2dj1A4 LYS 100 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2dj1A4 LYS 100 HE3 0.08 0.06 -0.07 -0.04 2.99 3.03 2dj1A4 GLY 101 H 0.06 -0.01 -0.69 -0.55 8.43 7.25 2dj1A4 GLY 101 HA2 0.10 -0.06 0.15 -0.51 4.01 3.69 2dj1A4 GLY 101 HA3 0.07 0.19 0.74 -0.51 4.01 4.49 2dj1A4 GLN 102 H 0.11 0.21 -0.19 -0.55 8.47 8.05 2dj1A4 GLN 102 HA 0.11 0.13 0.94 -0.75 4.36 4.78 2dj1A4 GLN 102 HB2 0.11 0.05 -0.03 -0.04 2.15 2.23 2dj1A4 GLN 102 HB3 0.15 0.03 0.19 -0.04 2.02 2.35 2dj1A4 GLN 102 HG2 0.17 0.02 -0.07 -0.04 2.40 2.47 2dj1A4 GLN 102 HG3 0.17 0.02 -0.41 -0.04 2.39 2.14 2dj1A4 GLN 102 HE21 0.11 0.09 -0.05 -0.04 6.97 7.07 2dj1A4 GLN 102 HE22 0.06 -0.08 -0.03 -0.04 7.69 7.61 2dj1A4 ALA 103 H 0.13 0.18 0.11 -0.55 8.40 8.27 2dj1A4 ALA 103 HA 0.41 0.17 0.63 -0.75 4.34 4.79 2dj1A4 ALA 103 HB3 0.21 -0.00 0.06 -0.04 1.41 1.64 2dj1A4 VAL 104 H 0.24 0.63 0.34 -0.55 8.24 8.89 2dj1A4 VAL 104 HA 0.21 0.17 0.95 -0.75 4.13 4.70 2dj1A4 VAL 104 HB 0.13 -0.09 0.09 -0.04 2.12 2.21 2dj1A4 VAL 104 HG13 0.29 0.00 -0.13 -0.04 0.97 1.10 2dj1A4 VAL 104 HG23 0.31 0.06 -0.18 -0.04 0.95 1.09 2dj1A4 ASP 105 H 0.17 0.21 0.09 -0.55 8.40 8.33 2dj1A4 ASP 105 HA 0.18 0.00 0.43 -0.75 4.63 4.49 2dj1A4 ASP 105 HB2 0.10 -0.00 0.04 -0.04 2.71 2.81 2dj1A4 ASP 105 HB3 0.10 0.02 0.03 -0.04 2.70 2.81 2dj1A4 TYR 106 H 0.22 0.23 0.26 -0.55 8.29 8.46 2dj1A4 TYR 106 HA 0.07 0.16 0.83 -0.75 4.56 4.86 2dj1A4 TYR 106 HB2 0.05 0.05 -0.08 -0.04 3.06 3.04 2dj1A4 TYR 106 HB3 0.06 0.24 0.10 -0.04 2.98 3.34 2dj1A4 TYR 106 HD2 0.04 0.09 -0.04 -0.04 7.15 7.20 2dj1A4 TYR 106 HE2 0.04 -0.06 -0.13 -0.04 6.85 6.66 2dj1A4 ASP 107 H -0.17 0.28 0.02 -0.55 8.40 7.98 2dj1A4 ASP 107 HA -0.16 0.18 0.88 -0.75 4.63 4.77 2dj1A4 ASP 107 HB2 -0.08 0.00 0.09 -0.04 2.71 2.69 2dj1A4 ASP 107 HB3 -0.04 0.04 -0.01 -0.04 2.70 2.64 2dj1A4 GLY 108 H -0.47 0.28 -0.03 -0.55 8.43 7.66 2dj1A4 GLY 108 HA2 -0.20 0.28 0.79 -0.51 4.01 4.36 2dj1A4 GLY 108 HA3 -0.45 -0.13 0.28 -0.51 4.01 3.21 2dj1A4 SER 109 H 0.05 0.04 0.13 -0.55 8.46 8.13 2dj1A4 SER 109 HA 0.01 0.33 0.88 -0.75 4.49 4.96 2dj1A4 SER 109 HB2 0.04 -0.10 0.08 -0.04 3.95 3.92 2dj1A4 SER 109 HB3 0.03 0.05 0.16 -0.04 3.93 4.12 2dj1A4 ARG 110 H 0.25 0.05 -0.13 -0.55 8.46 8.07 2dj1A4 ARG 110 HA 0.22 0.03 0.28 -0.75 4.34 4.11 2dj1A4 ARG 110 HB2 -0.22 0.22 0.01 -0.04 1.90 1.86 2dj1A4 ARG 110 HB3 -0.60 -0.01 0.14 -0.04 1.80 1.29 2dj1A4 ARG 110 HG2 0.02 -0.02 -0.06 -0.04 1.67 1.56 2dj1A4 ARG 110 HG3 -0.03 0.00 -0.33 -0.04 1.67 1.27 2dj1A4 ARG 110 HD2 -0.68 -0.04 -0.06 -0.04 3.22 2.40 2dj1A4 ARG 110 HD3 -0.14 0.08 -0.13 -0.04 3.22 2.99 2dj1A4 THR 111 H 0.19 -0.13 -0.13 -0.55 8.28 7.67 2dj1A4 THR 111 HA 0.16 0.35 0.87 -0.75 4.39 5.02 2dj1A4 THR 111 HB 0.08 -0.17 0.05 -0.04 4.32 4.24 2dj1A4 THR 111 HG23 0.07 0.10 -0.04 -0.04 1.22 1.30 2dj1A4 GLN 112 H 0.09 0.26 0.15 -0.55 8.47 8.43 2dj1A4 GLN 112 HA 0.05 0.13 0.38 -0.75 4.36 4.16 2dj1A4 GLN 112 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 2dj1A4 GLN 112 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 2dj1A4 GLN 112 HG2 -0.00 0.03 -0.11 -0.04 2.40 2.28 2dj1A4 GLN 112 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.34 2dj1A4 GLN 112 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 2dj1A4 GLN 112 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 2dj1A4 GLU 113 H 0.06 0.04 -0.16 -0.55 8.60 7.99 2dj1A4 GLU 113 HA 0.03 0.21 0.48 -0.75 4.29 4.26 2dj1A4 GLU 113 HB2 0.03 0.10 0.03 -0.04 2.09 2.21 2dj1A4 GLU 113 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 2dj1A4 GLU 113 HG2 0.06 -0.30 0.01 -0.04 2.34 2.07 2dj1A4 GLU 113 HG3 0.05 0.08 -0.18 -0.04 2.34 2.24 2dj1A4 GLU 114 H 0.09 -0.05 -0.33 -0.55 8.60 7.77 2dj1A4 GLU 114 HA 0.09 0.23 0.59 -0.75 4.29 4.45 2dj1A4 GLU 114 HB2 0.18 -0.22 0.19 -0.04 2.09 2.19 2dj1A4 GLU 114 HB3 0.13 0.08 0.04 -0.04 1.99 2.20 2dj1A4 GLU 114 HG2 0.07 -0.06 -0.01 -0.04 2.34 2.30 2dj1A4 GLU 114 HG3 0.06 -0.02 0.04 -0.04 2.34 2.38 2dj1A4 ILE 115 H 0.21 0.36 0.12 -0.55 8.25 8.38 2dj1A4 ILE 115 HA 0.07 0.00 0.29 -0.75 4.18 3.80 2dj1A4 ILE 115 HB 0.06 0.09 -0.01 -0.04 1.89 1.99 2dj1A4 ILE 115 HG12 -0.20 -0.00 0.01 -0.04 1.49 1.25 2dj1A4 ILE 115 HG13 0.24 -0.22 0.10 -0.04 1.21 1.29 2dj1A4 ILE 115 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.64 2dj1A4 ILE 115 HD13 0.29 0.02 -0.36 -0.04 0.88 0.78 2dj1A4 VAL 116 H 0.06 0.14 -0.82 -0.55 8.24 7.07 2dj1A4 VAL 116 HA -0.01 0.05 0.50 -0.75 4.13 3.91 2dj1A4 VAL 116 HB 0.02 0.10 0.05 -0.04 2.12 2.25 2dj1A4 VAL 116 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2dj1A4 VAL 116 HG23 -0.01 -0.06 0.04 -0.04 0.95 0.88 2dj1A4 ALA 117 H 0.06 0.19 -0.23 -0.55 8.40 7.88 2dj1A4 ALA 117 HA 0.03 0.04 0.38 -0.75 4.34 4.03 2dj1A4 ALA 117 HB3 0.06 -0.01 0.18 -0.04 1.41 1.59 2dj1A4 LYS 118 H 0.12 0.44 -0.22 -0.55 8.42 8.21 2dj1A4 LYS 118 HA 0.06 0.12 0.43 -0.75 4.32 4.18 2dj1A4 LYS 118 HB2 0.18 -0.03 -0.02 -0.04 1.87 1.96 2dj1A4 LYS 118 HB3 0.31 -0.03 0.02 -0.04 1.79 2.06 2dj1A4 LYS 118 HG2 0.32 -0.05 -0.10 -0.04 1.46 1.58 2dj1A4 LYS 118 HG3 0.06 0.03 -0.37 -0.04 1.46 1.15 2dj1A4 LYS 118 HD2 0.16 0.07 -0.09 -0.04 1.69 1.80 2dj1A4 LYS 118 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 2dj1A4 LYS 118 HE2 0.08 -0.08 -0.04 -0.04 2.99 2.91 2dj1A4 LYS 118 HE3 0.17 0.06 -0.02 -0.04 2.99 3.16 2dj1A4 VAL 119 H 0.02 0.38 -0.07 -0.55 8.24 8.02 2dj1A4 VAL 119 HA -0.13 0.02 0.32 -0.75 4.13 3.58 2dj1A4 VAL 119 HB -0.05 0.06 0.22 -0.04 2.12 2.31 2dj1A4 VAL 119 HG13 -0.07 0.00 -0.19 -0.04 0.97 0.67 2dj1A4 VAL 119 HG23 -0.09 0.02 0.04 -0.04 0.95 0.88 2dj1A4 ARG 120 H -0.04 0.51 -0.09 -0.55 8.46 8.28 2dj1A4 ARG 120 HA -0.06 0.05 0.31 -0.75 4.34 3.89 2dj1A4 ARG 120 HB2 -0.02 -0.08 0.10 -0.04 1.90 1.85 2dj1A4 ARG 120 HB3 -0.01 0.14 0.05 -0.04 1.80 1.94 2dj1A4 ARG 120 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 2dj1A4 ARG 120 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2dj1A4 ARG 120 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2dj1A4 ARG 120 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 2dj1A4 GLU 121 H -0.09 0.17 -0.93 -0.55 8.60 7.21 2dj1A4 GLU 121 HA -0.01 0.02 0.62 -0.75 4.29 4.17 2dj1A4 GLU 121 HB2 0.05 -0.05 0.14 -0.04 2.09 2.18 2dj1A4 GLU 121 HB3 -0.03 0.12 0.32 -0.04 1.99 2.35 2dj1A4 GLU 121 HG2 0.12 0.01 -0.19 -0.04 2.34 2.24 2dj1A4 GLU 121 HG3 0.31 -0.06 0.01 -0.04 2.34 2.56 2dj1A4 VAL 122 H -0.41 0.55 0.07 -0.55 8.24 7.90 2dj1A4 VAL 122 HA -2.49 0.06 0.44 -0.75 4.13 1.39 2dj1A4 VAL 122 HB -0.55 -0.00 0.03 -0.04 2.12 1.55 2dj1A4 VAL 122 HG13 -1.27 -0.01 -0.16 -0.04 0.97 -0.51 2dj1A4 VAL 122 HG23 -0.69 -0.04 -0.13 -0.04 0.95 0.05 2dj1A4 SER 123 H -0.26 0.58 -0.07 -0.55 8.46 8.16 2dj1A4 SER 123 HA -0.12 -0.04 0.29 -0.75 4.49 3.86 2dj1A4 SER 123 HB2 -0.06 -0.06 -0.02 -0.04 3.95 3.78 2dj1A4 SER 123 HB3 -0.10 -0.03 -0.02 -0.04 3.93 3.73 2dj1A4 GLN 124 H -0.07 0.12 -0.61 -0.55 8.47 7.37 2dj1A4 GLN 124 HA 0.03 0.03 0.40 -0.75 4.36 4.07 2dj1A4 GLN 124 HB2 0.17 0.06 0.09 -0.04 2.15 2.43 2dj1A4 GLN 124 HB3 0.09 -0.16 0.12 -0.04 2.02 2.03 2dj1A4 GLN 124 HG2 0.01 0.21 0.18 -0.04 2.40 2.75 2dj1A4 GLN 124 HG3 0.06 -0.12 0.12 -0.04 2.39 2.41 2dj1A4 GLN 124 HE21 -0.01 0.49 0.21 -0.04 6.97 7.62 2dj1A4 GLN 124 HE22 -0.00 0.10 0.16 -0.04 7.69 7.90 2dj1A4 PRO 125 HA 0.10 0.17 0.44 -0.51 4.44 4.64 2dj1A4 PRO 125 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 2dj1A4 PRO 125 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 2dj1A4 PRO 125 HG2 0.05 -0.04 0.09 -0.04 2.03 2.10 2dj1A4 PRO 125 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 2dj1A4 PRO 125 HD2 0.05 0.02 0.26 -0.04 3.68 3.97 2dj1A4 PRO 125 HD3 0.04 0.20 0.23 -0.04 3.65 4.08 2dj1A4 ASP 126 H 0.11 0.01 -0.17 -0.55 8.40 7.81 2dj1A4 ASP 126 HA 0.06 0.08 0.52 -0.75 4.63 4.54 2dj1A4 ASP 126 HB2 0.09 -0.03 0.07 -0.04 2.71 2.80 2dj1A4 ASP 126 HB3 0.06 -0.02 -0.03 -0.04 2.70 2.68 2dj1A4 TRP 127 H 0.29 -0.04 -0.24 -0.55 7.97 7.43 2dj1A4 TRP 127 HA 0.02 -0.10 0.34 -0.75 4.62 4.12 2dj1A4 TRP 127 HB2 0.02 -0.04 0.16 -0.04 3.23 3.33 2dj1A4 TRP 127 HB3 0.02 0.26 0.09 -0.04 3.23 3.57 2dj1A4 TRP 127 HD1 0.03 -0.09 -0.09 -0.04 7.22 7.03 2dj1A4 TRP 127 HE1 0.04 -0.11 -0.10 -0.04 10.20 9.99 2dj1A4 TRP 127 HE3 0.03 0.16 -0.47 -0.04 7.59 7.26 2dj1A4 TRP 127 HZ2 0.05 -0.08 -0.12 -0.04 7.44 7.26 2dj1A4 TRP 127 HZ3 0.04 -0.02 -0.14 -0.04 7.13 6.97 2dj1A4 TRP 127 HH2 0.05 -0.07 -0.13 -0.04 7.19 7.01 2dj1A4 THR 128 H -1.17 0.08 0.17 -0.55 8.28 6.81 2dj1A4 THR 128 HA -0.58 0.24 0.83 -0.75 4.39 4.13 2dj1A4 THR 128 HB -0.34 0.04 0.02 -0.04 4.32 4.01 2dj1A4 THR 128 HG23 -0.12 0.05 -0.18 -0.04 1.22 0.93 2dj1A4 PRO 129 HA -0.25 0.05 0.43 -0.51 4.44 4.17 2dj1A4 PRO 129 HB2 0.06 0.10 -0.03 -0.04 2.28 2.37 2dj1A4 PRO 129 HB3 0.35 -0.01 0.04 -0.04 2.02 2.36 2dj1A4 PRO 129 HG2 -0.06 -0.01 0.04 -0.04 2.03 1.96 2dj1A4 PRO 129 HG3 0.10 0.03 0.03 -0.04 2.03 2.15 2dj1A4 PRO 129 HD2 -0.23 0.07 0.20 -0.04 3.68 3.68 2dj1A4 PRO 129 HD3 -0.03 0.20 0.13 -0.04 3.65 3.91 2dj1A4 PRO 130 HA -0.09 0.06 0.43 -0.51 4.44 4.34 2dj1A4 PRO 130 HB2 0.02 0.11 0.02 -0.04 2.28 2.39 2dj1A4 PRO 130 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2dj1A4 PRO 130 HG2 0.08 0.04 0.05 -0.04 2.03 2.17 2dj1A4 PRO 130 HG3 0.11 -0.00 0.08 -0.04 2.03 2.18 2dj1A4 PRO 130 HD2 0.19 0.04 0.21 -0.04 3.68 4.08 2dj1A4 PRO 130 HD3 0.16 0.16 0.21 -0.04 3.65 4.13 2dj1A4 PRO 131 HA -0.01 0.08 0.41 -0.51 4.44 4.40 2dj1A4 PRO 131 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.29 2dj1A4 PRO 131 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2dj1A4 PRO 131 HG2 -0.01 0.03 -0.01 -0.04 2.03 1.99 2dj1A4 PRO 131 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 2dj1A4 PRO 131 HD2 -0.02 0.08 0.19 -0.04 3.68 3.88 2dj1A4 PRO 131 HD3 -0.05 0.17 0.18 -0.04 3.65 3.91 2dj1A4 GLU 132 H -0.00 0.09 0.16 -0.55 8.60 8.30 2dj1A4 GLU 132 HA 0.01 0.01 0.35 -0.75 4.29 3.89 2dj1A4 GLU 132 HB2 0.00 -0.09 -0.15 -0.04 2.09 1.81 2dj1A4 GLU 132 HB3 0.01 0.19 0.12 -0.04 1.99 2.27 2dj1A4 GLU 132 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 2dj1A4 GLU 132 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 2dj1A4 VAL 133 H 0.01 -0.05 -0.14 -0.55 8.24 7.51 2dj1A4 VAL 133 HA 0.04 0.12 0.37 -0.75 4.13 3.91 2dj1A4 VAL 133 HB 0.04 -0.02 -0.04 -0.04 2.12 2.06 2dj1A4 VAL 133 HG13 0.05 0.08 -0.02 -0.04 0.97 1.04 2dj1A4 VAL 133 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91 2dj1A4 THR 134 H 0.04 0.19 0.10 -0.55 8.28 8.06 2dj1A4 THR 134 HA 0.01 0.15 0.95 -0.75 4.39 4.74 2dj1A4 THR 134 HB 0.01 0.03 0.05 -0.04 4.32 4.37 2dj1A4 THR 134 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 2dj1A4 SER 135 H 0.00 0.13 0.02 -0.55 8.46 8.07 2dj1A4 SER 135 HA -0.02 0.15 0.73 -0.75 4.49 4.59 2dj1A4 SER 135 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 2dj1A4 SER 135 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.84 2dj1A4 GLY 136 H -0.06 0.10 0.19 -0.55 8.43 8.11 2dj1A4 GLY 136 HA2 -0.04 0.20 0.85 -0.51 4.01 4.52 2dj1A4 GLY 136 HA3 -0.07 0.06 0.32 -0.51 4.01 3.81 2dj1A4 PRO 137 HA -0.01 0.02 0.43 -0.51 4.44 4.36 2dj1A4 PRO 137 HB2 -0.01 -0.03 -0.14 -0.04 2.28 2.05 2dj1A4 PRO 137 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 2dj1A4 PRO 137 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 2dj1A4 PRO 137 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2dj1A4 PRO 137 HD2 -0.03 0.12 0.20 -0.04 3.68 3.93 2dj1A4 PRO 137 HD3 -0.02 0.19 0.19 -0.04 3.65 3.98 2dj1A4 SER 138 H -0.01 0.12 0.19 -0.55 8.46 8.22 2dj1A4 SER 138 HA -0.01 0.12 0.54 -0.75 4.49 4.39 2dj1A4 SER 138 HB2 -0.00 0.06 0.15 -0.04 3.95 4.11 2dj1A4 SER 138 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.00 2dj1A4 SER 139 H -0.00 0.21 0.12 -0.55 8.46 8.24 2dj1A4 SER 139 HA -0.00 0.08 0.39 -0.75 4.49 4.20 2dj1A4 SER 139 HB2 -0.00 0.18 -0.24 -0.04 3.95 3.85 2dj1A4 SER 139 HB3 0.00 -0.01 -0.11 -0.04 3.93 3.77 2dj1A4 GLY 140 H -0.00 0.14 0.02 -0.55 8.43 8.04 2dj1A4 GLY 140 HA2 -0.00 0.05 0.19 -0.51 4.01 3.74 2dj1A4 GLY 140 HA3 -0.00 0.17 0.39 -0.51 4.01 4.06