============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 4 1.040 3.574 -9.114 -9.301 -99.200 -91.000 TRP6 4 1.020 4.854 -9.962 -7.544 -99.200 -91.000 TYR 18 0.840 -13.364 -14.473 6.573 -99.200 -91.000 TYR 25 0.840 -4.923 -5.803 -6.526 -99.200 -91.000 HIS 35 0.900 8.241 3.148 -10.860 -99.200 -91.000 HIS 36 0.900 1.547 9.130 -12.733 -99.200 -91.000 TYR 48 0.840 -2.041 4.779 1.757 -99.200 -91.000 HIS 50 0.900 1.633 2.582 4.826 -99.200 -91.000 TRP 51 1.040 8.800 1.798 6.900 -99.200 -91.000 TRP6 51 1.020 8.085 1.628 9.132 -99.200 -91.000 PHE 52 1.000 4.658 -3.746 3.506 -99.200 -91.000 TYR 56 0.840 13.083 -6.659 7.552 -99.200 -91.000 PHE 71 1.000 8.317 -7.739 -0.890 -99.200 -91.000 HIS 82 0.900 10.017 5.530 8.820 -99.200 -91.000 HIS 92 0.900 18.858 0.945 3.677 -99.200 -91.000 TYR 93 0.840 11.290 4.941 3.199 -99.200 -91.000 PHE 97 1.000 -0.108 4.480 -4.517 -99.200 -91.000 PHE 100 1.000 -7.765 1.631 -5.122 -99.200 -91.000 HIS 104 0.900 -9.492 3.206 -9.134 -99.200 -91.000 TYR 106 0.840 -6.613 6.166 -2.497 -99.200 -91.000 PHE 108 1.000 -0.437 9.590 -4.878 -99.200 -91.000 TYR 124 0.840 6.988 1.964 -3.861 -99.200 -91.000 TYR 126 0.840 13.511 7.355 -0.696 -99.200 -91.000 PHE 131 1.000 6.673 -4.901 -8.574 -99.200 -91.000 HIS 137 0.900 -3.510 -6.312 5.192 -99.200 -91.000 HIS 150 0.900 5.324 -12.854 -11.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1de3A19 ALA 1 H -0.04 0.00 0.00 -0.55 8.40 7.82 1de3A19 ALA 1 HA -0.10 0.04 0.12 -0.75 4.34 3.64 1de3A19 ALA 1 HB3 -0.17 -0.04 -0.00 -0.04 1.41 1.15 1de3A19 VAL 2 H 0.00 0.06 0.19 -0.55 8.24 7.94 1de3A19 VAL 2 HA 0.02 0.16 0.50 -0.75 4.13 4.06 1de3A19 VAL 2 HB -0.04 0.17 -0.51 -0.04 2.12 1.70 1de3A19 VAL 2 HG13 -0.28 -0.00 -0.27 -0.04 0.97 0.37 1de3A19 VAL 2 HG23 0.06 -0.01 0.09 -0.04 0.95 1.05 1de3A19 THR 3 H 0.05 0.29 0.07 -0.55 8.28 8.14 1de3A19 THR 3 HA 0.14 0.05 0.61 -0.75 4.39 4.44 1de3A19 THR 3 HB 0.04 0.03 0.14 -0.04 4.32 4.49 1de3A19 THR 3 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 1de3A19 TRP 4 H 0.43 0.55 0.20 -0.55 7.97 8.61 1de3A19 TRP 4 HA 0.18 0.11 0.39 -0.75 4.62 4.55 1de3A19 TRP 4 HB2 0.16 0.15 0.16 -0.04 3.23 3.66 1de3A19 TRP 4 HB3 0.17 -0.01 -0.12 -0.04 3.23 3.22 1de3A19 TRP 4 HD1 -0.03 -0.15 -0.15 -0.04 7.22 6.85 1de3A19 TRP 4 HE1 -0.16 0.01 -0.12 -0.04 10.20 9.89 1de3A19 TRP 4 HE3 0.16 -0.02 -0.20 -0.04 7.59 7.49 1de3A19 TRP 4 HZ2 0.26 0.10 0.04 -0.04 7.44 7.80 1de3A19 TRP 4 HZ3 0.15 0.23 0.08 -0.04 7.13 7.55 1de3A19 TRP 4 HH2 0.22 0.15 0.08 -0.04 7.19 7.60 1de3A19 THR 5 H 0.10 0.93 0.39 -0.55 8.28 9.15 1de3A19 THR 5 HA 0.19 0.20 0.95 -0.75 4.39 4.98 1de3A19 THR 5 HB 0.04 0.02 0.09 -0.04 4.32 4.42 1de3A19 THR 5 HG23 0.04 -0.00 -0.30 -0.04 1.22 0.93 1de3A19 CYS 6 H 0.18 0.80 0.30 -0.55 8.50 9.23 1de3A19 CYS 6 HA 0.10 0.14 0.79 -0.75 4.58 4.86 1de3A19 CYS 6 HB2 0.21 0.06 -0.02 -0.04 2.97 3.17 1de3A19 CYS 6 HB3 0.12 -0.05 -0.15 -0.04 2.97 2.85 1de3A19 LEU 7 H 0.05 0.21 -0.06 -0.55 8.37 8.03 1de3A19 LEU 7 HA 0.04 0.47 1.00 -0.75 4.35 5.11 1de3A19 LEU 7 HB2 0.02 -0.03 0.12 -0.04 1.64 1.70 1de3A19 LEU 7 HB3 0.02 0.03 0.05 -0.04 1.64 1.69 1de3A19 LEU 7 HG 0.03 -0.05 -0.51 -0.04 1.64 1.08 1de3A19 LEU 7 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1de3A19 LEU 7 HD23 0.01 0.04 -0.13 -0.04 0.89 0.77 1de3A19 ASN 8 H 0.06 0.17 -0.04 -0.55 8.53 8.17 1de3A19 ASN 8 HA 0.04 0.11 0.71 -0.75 4.76 4.86 1de3A19 ASN 8 HB2 0.07 -0.05 -0.09 -0.04 2.88 2.76 1de3A19 ASN 8 HB3 0.07 0.10 0.10 -0.04 2.79 3.01 1de3A19 ASN 8 HD21 0.12 -0.01 -0.21 -0.04 7.03 6.89 1de3A19 ASN 8 HD22 0.09 -0.02 -0.21 -0.04 7.74 7.56 1de3A19 ASP 9 H 0.03 0.05 -0.00 -0.55 8.40 7.93 1de3A19 ASP 9 HA 0.07 0.33 0.62 -0.75 4.63 4.90 1de3A19 ASP 9 HB2 -0.12 0.20 -0.08 -0.04 2.71 2.67 1de3A19 ASP 9 HB3 -0.22 -0.11 0.09 -0.04 2.70 2.41 1de3A19 GLN 10 H 0.21 0.88 0.46 -0.55 8.47 9.47 1de3A19 GLN 10 HA 0.13 0.12 0.90 -0.75 4.36 4.76 1de3A19 GLN 10 HB2 0.07 0.02 0.16 -0.04 2.15 2.35 1de3A19 GLN 10 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.98 1de3A19 GLN 10 HG2 0.04 0.02 0.05 -0.04 2.40 2.47 1de3A19 GLN 10 HG3 0.08 0.05 -0.29 -0.04 2.39 2.19 1de3A19 GLN 10 HE21 0.05 0.03 -0.14 -0.04 6.97 6.87 1de3A19 GLN 10 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.59 1de3A19 LYS 11 H -0.19 0.19 0.00 -0.55 8.42 7.88 1de3A19 LYS 11 HA -0.43 0.22 0.47 -0.75 4.32 3.82 1de3A19 LYS 11 HB2 -1.34 -0.03 -0.06 -0.04 1.87 0.41 1de3A19 LYS 11 HB3 -0.37 -0.01 0.09 -0.04 1.79 1.45 1de3A19 LYS 11 HG2 -0.23 0.08 -0.39 -0.04 1.46 0.87 1de3A19 LYS 11 HG3 -0.41 0.02 -0.27 -0.04 1.46 0.75 1de3A19 LYS 11 HD2 -0.22 -0.04 -0.04 -0.04 1.69 1.35 1de3A19 LYS 11 HD3 -0.14 -0.00 -0.09 -0.04 1.68 1.41 1de3A19 LYS 11 HE2 -0.10 0.04 -0.06 -0.04 2.99 2.84 1de3A19 LYS 11 HE3 -0.20 -0.00 -0.09 -0.04 2.99 2.66 1de3A19 ASN 12 H -0.07 0.53 0.14 -0.55 8.53 8.59 1de3A19 ASN 12 HA -0.04 0.05 0.39 -0.75 4.76 4.41 1de3A19 ASN 12 HB2 -0.01 0.14 0.14 -0.04 2.88 3.11 1de3A19 ASN 12 HB3 -0.02 -0.22 0.06 -0.04 2.79 2.56 1de3A19 ASN 12 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 1de3A19 ASN 12 HD22 -0.00 0.05 0.02 -0.04 7.74 7.76 1de3A19 PRO 13 HA -0.05 0.16 0.52 -0.51 4.44 4.56 1de3A19 PRO 13 HB2 -0.02 0.04 0.06 -0.04 2.28 2.32 1de3A19 PRO 13 HB3 -0.04 0.08 0.14 -0.04 2.02 2.16 1de3A19 PRO 13 HG2 -0.02 -0.00 0.12 -0.04 2.03 2.09 1de3A19 PRO 13 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1de3A19 PRO 13 HD2 -0.02 0.02 0.26 -0.04 3.68 3.89 1de3A19 PRO 13 HD3 -0.04 0.26 0.23 -0.04 3.65 4.06 1de3A19 LYS 14 H -0.02 0.09 -0.07 -0.55 8.42 7.86 1de3A19 LYS 14 HA -0.01 0.11 0.31 -0.75 4.32 3.98 1de3A19 LYS 14 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1de3A19 LYS 14 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 1de3A19 LYS 14 HG2 -0.00 0.00 -0.13 -0.04 1.46 1.28 1de3A19 LYS 14 HG3 -0.01 0.04 0.01 -0.04 1.46 1.47 1de3A19 LYS 14 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1de3A19 LYS 14 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 1de3A19 LYS 14 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1de3A19 LYS 14 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1de3A19 THR 15 H -0.02 0.01 -0.24 -0.55 8.28 7.48 1de3A19 THR 15 HA -0.01 0.20 0.59 -0.75 4.39 4.41 1de3A19 THR 15 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1de3A19 THR 15 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1de3A19 ASN 16 H -0.03 0.04 -0.66 -0.55 8.53 7.33 1de3A19 ASN 16 HA -0.06 0.07 0.27 -0.75 4.76 4.29 1de3A19 ASN 16 HB2 -0.02 0.01 -0.28 -0.04 2.88 2.55 1de3A19 ASN 16 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.84 1de3A19 ASN 16 HD21 -0.02 0.19 0.04 -0.04 7.03 7.20 1de3A19 ASN 16 HD22 -0.03 -0.08 0.05 -0.04 7.74 7.64 1de3A19 LYS 17 H -0.04 0.10 -0.44 -0.55 8.42 7.48 1de3A19 LYS 17 HA -0.01 0.16 0.85 -0.75 4.32 4.57 1de3A19 LYS 17 HB2 0.00 0.15 -0.14 -0.04 1.87 1.84 1de3A19 LYS 17 HB3 0.03 0.00 -0.13 -0.04 1.79 1.65 1de3A19 LYS 17 HG2 0.02 0.10 0.07 -0.04 1.46 1.61 1de3A19 LYS 17 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1de3A19 LYS 17 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 1de3A19 LYS 17 HD3 0.07 -0.08 0.13 -0.04 1.68 1.76 1de3A19 LYS 17 HE2 0.08 -0.04 0.10 -0.04 2.99 3.09 1de3A19 LYS 17 HE3 0.04 0.04 0.05 -0.04 2.99 3.08 1de3A19 TYR 18 H 0.15 0.17 0.14 -0.55 8.29 8.20 1de3A19 TYR 18 HA 0.00 0.17 0.58 -0.75 4.56 4.56 1de3A19 TYR 18 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1de3A19 TYR 18 HB3 0.00 0.02 -0.05 -0.04 2.98 2.91 1de3A19 TYR 18 HD2 0.00 -0.00 -0.22 -0.04 7.15 6.89 1de3A19 TYR 18 HE2 -0.00 0.06 -0.25 -0.04 6.85 6.62 1de3A19 GLU 19 H 0.21 0.67 0.42 -0.55 8.60 9.35 1de3A19 GLU 19 HA 0.07 0.18 0.84 -0.75 4.29 4.62 1de3A19 GLU 19 HB2 0.05 -0.05 -0.02 -0.04 2.09 2.03 1de3A19 GLU 19 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 1de3A19 GLU 19 HG2 0.05 0.10 -0.43 -0.04 2.34 2.02 1de3A19 GLU 19 HG3 0.04 0.09 -0.04 -0.04 2.34 2.39 1de3A19 THR 20 H 0.04 0.18 0.04 -0.55 8.28 7.99 1de3A19 THR 20 HA 0.04 0.34 0.66 -0.75 4.39 4.68 1de3A19 THR 20 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 1de3A19 THR 20 HG23 0.01 0.02 -0.15 -0.04 1.22 1.07 1de3A19 LYS 21 H 0.05 0.35 0.24 -0.55 8.42 8.50 1de3A19 LYS 21 HA 0.02 0.06 0.56 -0.75 4.32 4.21 1de3A19 LYS 21 HB2 0.04 0.01 -0.01 -0.04 1.87 1.87 1de3A19 LYS 21 HB3 0.02 -0.04 0.06 -0.04 1.79 1.80 1de3A19 LYS 21 HG2 0.04 -0.05 -0.10 -0.04 1.46 1.31 1de3A19 LYS 21 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 1de3A19 LYS 21 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1de3A19 LYS 21 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1de3A19 LYS 21 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 1de3A19 LYS 21 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1de3A19 ARG 22 H 0.02 0.12 0.08 -0.55 8.46 8.13 1de3A19 ARG 22 HA 0.04 0.38 0.99 -0.75 4.34 4.99 1de3A19 ARG 22 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 1de3A19 ARG 22 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 1de3A19 ARG 22 HG2 0.02 0.13 -0.06 -0.04 1.67 1.72 1de3A19 ARG 22 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 1de3A19 ARG 22 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1de3A19 ARG 22 HD3 0.02 0.01 -0.12 -0.04 3.22 3.08 1de3A19 LEU 23 H 0.07 0.58 0.13 -0.55 8.37 8.61 1de3A19 LEU 23 HA -0.04 0.07 0.77 -0.75 4.35 4.40 1de3A19 LEU 23 HB2 0.14 -0.01 0.06 -0.04 1.64 1.78 1de3A19 LEU 23 HB3 0.37 -0.01 0.05 -0.04 1.64 2.02 1de3A19 LEU 23 HG -0.07 0.05 0.05 -0.04 1.64 1.62 1de3A19 LEU 23 HD13 0.03 0.00 -0.09 -0.04 0.93 0.83 1de3A19 LEU 23 HD23 0.25 0.00 0.02 -0.04 0.89 1.12 1de3A19 LEU 24 H -0.12 0.21 0.20 -0.55 8.37 8.12 1de3A19 LEU 24 HA 0.06 0.08 0.72 -0.75 4.35 4.46 1de3A19 LEU 24 HB2 0.00 0.02 -0.03 -0.04 1.64 1.60 1de3A19 LEU 24 HB3 -0.06 0.03 0.12 -0.04 1.64 1.70 1de3A19 LEU 24 HG -0.01 0.01 -0.08 -0.04 1.64 1.53 1de3A19 LEU 24 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.69 1de3A19 LEU 24 HD23 0.05 0.02 -0.35 -0.04 0.89 0.56 1de3A19 TYR 25 H 0.23 0.58 -0.03 -0.55 8.29 8.53 1de3A19 TYR 25 HA 0.07 0.11 0.71 -0.75 4.56 4.70 1de3A19 TYR 25 HB2 0.16 0.22 0.07 -0.04 3.06 3.46 1de3A19 TYR 25 HB3 0.09 -0.04 -0.21 -0.04 2.98 2.77 1de3A19 TYR 25 HD2 0.06 0.10 -0.42 -0.04 7.15 6.84 1de3A19 TYR 25 HE2 -0.03 -0.11 -0.11 -0.04 6.85 6.55 1de3A19 ASN 26 H 0.10 0.28 0.07 -0.55 8.53 8.44 1de3A19 ASN 26 HA 0.13 0.16 0.73 -0.75 4.76 5.04 1de3A19 ASN 26 HB2 0.04 0.14 0.17 -0.04 2.88 3.20 1de3A19 ASN 26 HB3 0.02 -0.25 0.10 -0.04 2.79 2.61 1de3A19 ASN 26 HD21 0.01 -0.24 0.01 -0.04 7.03 6.76 1de3A19 ASN 26 HD22 0.02 0.03 -0.15 -0.04 7.74 7.60 1de3A19 GLN 27 H 0.20 0.64 0.46 -0.55 8.47 9.22 1de3A19 GLN 27 HA -0.20 0.08 0.34 -0.75 4.36 3.83 1de3A19 GLN 27 HB2 -0.12 0.09 0.06 -0.04 2.15 2.14 1de3A19 GLN 27 HB3 -0.05 -0.29 0.17 -0.04 2.02 1.80 1de3A19 GLN 27 HG2 -0.71 -0.00 -0.37 -0.04 2.40 1.28 1de3A19 GLN 27 HG3 -2.15 0.01 -0.02 -0.04 2.39 0.20 1de3A19 GLN 27 HE21 -0.85 -0.02 -0.07 -0.04 6.97 5.98 1de3A19 GLN 27 HE22 -0.29 0.10 -0.08 -0.04 7.69 7.38 1de3A19 ASN 28 H -0.08 0.06 -0.33 -0.55 8.53 7.64 1de3A19 ASN 28 HA -0.19 0.10 0.43 -0.75 4.76 4.34 1de3A19 ASN 28 HB2 -0.06 -0.06 0.09 -0.04 2.88 2.81 1de3A19 ASN 28 HB3 -0.06 0.08 0.11 -0.04 2.79 2.88 1de3A19 ASN 28 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.95 1de3A19 ASN 28 HD22 -0.05 0.04 -0.00 -0.04 7.74 7.69 1de3A19 LYS 29 H -0.03 0.17 -0.10 -0.55 8.42 7.90 1de3A19 LYS 29 HA -0.06 0.05 0.04 -0.75 4.32 3.60 1de3A19 LYS 29 HB2 0.04 0.02 0.16 -0.04 1.87 2.05 1de3A19 LYS 29 HB3 0.06 0.06 0.03 -0.04 1.79 1.90 1de3A19 LYS 29 HG2 0.03 0.06 0.10 -0.04 1.46 1.60 1de3A19 LYS 29 HG3 -0.00 0.11 0.08 -0.04 1.46 1.61 1de3A19 LYS 29 HD2 -0.01 0.07 0.02 -0.04 1.69 1.73 1de3A19 LYS 29 HD3 -0.03 -0.16 -0.08 -0.04 1.68 1.37 1de3A19 LYS 29 HE2 0.01 -0.08 0.08 -0.04 2.99 2.96 1de3A19 LYS 29 HE3 0.01 0.11 0.05 -0.04 2.99 3.11 1de3A19 ALA 30 H -0.10 0.16 -0.85 -0.55 8.40 7.07 1de3A19 ALA 30 HA -0.03 0.06 0.50 -0.75 4.34 4.12 1de3A19 ALA 30 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1de3A19 GLU 31 H -0.34 0.85 0.25 -0.55 8.60 8.81 1de3A19 GLU 31 HA -0.38 -0.00 0.26 -0.75 4.29 3.41 1de3A19 GLU 31 HB2 -0.57 0.02 0.13 -0.04 2.09 1.62 1de3A19 GLU 31 HB3 -0.64 -0.05 0.13 -0.04 1.99 1.39 1de3A19 GLU 31 HG2 -0.42 -0.13 -0.05 -0.04 2.34 1.69 1de3A19 GLU 31 HG3 -0.34 0.18 0.28 -0.04 2.34 2.41 1de3A19 SER 32 H -0.27 0.69 -0.25 -0.55 8.46 8.09 1de3A19 SER 32 HA -0.19 0.03 0.19 -0.75 4.49 3.76 1de3A19 SER 32 HB2 -0.15 -0.03 -0.02 -0.04 3.95 3.72 1de3A19 SER 32 HB3 -0.14 0.01 -0.08 -0.04 3.93 3.68 1de3A19 ASN 33 H -0.21 0.30 -0.29 -0.55 8.53 7.79 1de3A19 ASN 33 HA -0.23 -0.03 0.30 -0.75 4.76 4.05 1de3A19 ASN 33 HB2 -0.16 0.32 0.41 -0.04 2.88 3.41 1de3A19 ASN 33 HB3 -0.72 -0.05 -0.00 -0.04 2.79 1.98 1de3A19 ASN 33 HD21 0.10 0.22 0.09 -0.04 7.03 7.40 1de3A19 ASN 33 HD22 0.16 -0.11 0.01 -0.04 7.74 7.75 1de3A19 SER 34 H -0.46 0.67 -0.06 -0.55 8.46 8.07 1de3A19 SER 34 HA -0.71 0.00 0.27 -0.75 4.49 3.29 1de3A19 SER 34 HB2 -1.50 0.02 -0.05 -0.04 3.95 2.39 1de3A19 SER 34 HB3 -0.77 -0.10 -0.07 -0.04 3.93 2.95 1de3A19 HIS 35 H -0.22 0.44 -0.27 -0.55 8.41 7.81 1de3A19 HIS 35 HA -0.17 0.03 0.19 -0.75 4.63 3.93 1de3A19 HIS 35 HB2 -0.10 0.05 0.15 -0.04 3.26 3.33 1de3A19 HIS 35 HB3 -0.07 -0.10 0.08 -0.04 3.20 3.07 1de3A19 HIS 35 HD2 -0.06 -0.08 -0.03 -0.04 6.97 6.75 1de3A19 HIS 35 HE1 -0.08 0.10 0.12 -0.04 7.75 7.85 1de3A19 HIS 36 H -0.06 0.30 -0.42 -0.55 8.41 7.69 1de3A19 HIS 36 HA -0.00 0.00 0.65 -0.75 4.63 4.53 1de3A19 HIS 36 HB2 -0.09 0.20 0.13 -0.04 3.26 3.46 1de3A19 HIS 36 HB3 0.03 -0.07 0.03 -0.04 3.20 3.15 1de3A19 HIS 36 HD2 -0.01 0.03 -0.09 -0.04 6.97 6.85 1de3A19 HIS 36 HE1 0.02 -0.06 0.01 -0.04 7.75 7.68 1de3A19 ALA 37 H -0.24 0.34 -0.22 -0.55 8.40 7.73 1de3A19 ALA 37 HA -0.21 0.03 0.70 -0.75 4.34 4.11 1de3A19 ALA 37 HB3 -0.69 -0.00 0.03 -0.04 1.41 0.71 1de3A19 PRO 38 HA 0.06 0.07 0.51 -0.51 4.44 4.57 1de3A19 PRO 38 HB2 0.11 0.03 -0.12 -0.04 2.28 2.26 1de3A19 PRO 38 HB3 0.12 -0.01 0.06 -0.04 2.02 2.15 1de3A19 PRO 38 HG2 0.22 0.09 0.03 -0.04 2.03 2.33 1de3A19 PRO 38 HG3 0.26 -0.02 0.06 -0.04 2.03 2.29 1de3A19 PRO 38 HD2 0.15 0.10 0.23 -0.04 3.68 4.12 1de3A19 PRO 38 HD3 0.40 0.14 0.20 -0.04 3.65 4.35 1de3A19 LEU 39 H 0.09 0.11 0.06 -0.55 8.37 8.08 1de3A19 LEU 39 HA 0.07 0.12 0.56 -0.75 4.35 4.35 1de3A19 LEU 39 HB2 0.19 -0.04 0.21 -0.04 1.64 1.96 1de3A19 LEU 39 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 1de3A19 LEU 39 HG 0.13 0.13 -0.12 -0.04 1.64 1.75 1de3A19 LEU 39 HD13 0.23 -0.02 0.02 -0.04 0.93 1.12 1de3A19 LEU 39 HD23 0.30 -0.02 -0.08 -0.04 0.89 1.05 1de3A19 SER 40 H 0.09 0.45 -0.05 -0.55 8.46 8.40 1de3A19 SER 40 HA 0.02 0.07 0.49 -0.75 4.49 4.31 1de3A19 SER 40 HB2 0.06 0.05 -0.08 -0.04 3.95 3.94 1de3A19 SER 40 HB3 0.06 0.03 -0.23 -0.04 3.93 3.75 1de3A19 ASP 41 H 0.08 0.23 0.05 -0.55 8.40 8.22 1de3A19 ASP 41 HA 0.22 0.13 0.55 -0.75 4.63 4.78 1de3A19 ASP 41 HB2 0.07 -0.07 0.03 -0.04 2.71 2.70 1de3A19 ASP 41 HB3 -0.00 0.08 -0.28 -0.04 2.70 2.46 1de3A19 GLY 42 H 0.21 0.26 0.29 -0.55 8.43 8.64 1de3A19 GLY 42 HA2 0.11 0.08 0.46 -0.51 4.01 4.15 1de3A19 GLY 42 HA3 0.11 -0.08 0.41 -0.51 4.01 3.93 1de3A19 LYS 43 H 0.13 0.41 -0.03 -0.55 8.42 8.37 1de3A19 LYS 43 HA 0.06 0.04 0.38 -0.75 4.32 4.06 1de3A19 LYS 43 HB2 0.07 0.13 -0.57 -0.04 1.87 1.46 1de3A19 LYS 43 HB3 0.09 -0.04 0.01 -0.04 1.79 1.81 1de3A19 LYS 43 HG2 0.05 -0.08 0.08 -0.04 1.46 1.47 1de3A19 LYS 43 HG3 0.04 0.08 0.09 -0.04 1.46 1.63 1de3A19 LYS 43 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1de3A19 LYS 43 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1de3A19 LYS 43 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1de3A19 LYS 43 HE3 0.03 -0.04 0.01 -0.04 2.99 2.94 1de3A19 THR 44 H 0.10 0.17 0.06 -0.55 8.28 8.06 1de3A19 THR 44 HA 0.10 0.12 0.72 -0.75 4.39 4.58 1de3A19 THR 44 HB 0.30 0.10 -0.19 -0.04 4.32 4.49 1de3A19 THR 44 HG23 0.32 -0.08 0.10 -0.04 1.22 1.52 1de3A19 GLY 45 H 0.05 0.14 0.16 -0.55 8.43 8.24 1de3A19 GLY 45 HA2 0.01 0.01 0.26 -0.51 4.01 3.77 1de3A19 GLY 45 HA3 -0.01 0.02 -0.39 -0.51 4.01 3.11 1de3A19 SER 46 H 0.07 0.55 -0.35 -0.55 8.46 8.18 1de3A19 SER 46 HA -0.01 0.15 0.33 -0.75 4.49 4.21 1de3A19 SER 46 HB2 0.20 0.14 0.11 -0.04 3.95 4.36 1de3A19 SER 46 HB3 0.30 0.04 0.20 -0.04 3.93 4.43 1de3A19 SER 47 H 0.02 0.25 -1.32 -0.55 8.46 6.87 1de3A19 SER 47 HA 0.02 -0.01 0.28 -0.75 4.49 4.04 1de3A19 SER 47 HB2 -0.03 -0.10 0.14 -0.04 3.95 3.92 1de3A19 SER 47 HB3 -0.15 0.08 -0.05 -0.04 3.93 3.77 1de3A19 TYR 48 H -0.27 0.21 -0.89 -0.55 8.29 6.79 1de3A19 TYR 48 HA 0.21 -0.10 0.13 -0.75 4.56 4.04 1de3A19 TYR 48 HB2 0.21 -0.03 0.00 -0.04 3.06 3.21 1de3A19 TYR 48 HB3 -0.01 0.01 0.04 -0.04 2.98 2.98 1de3A19 TYR 48 HD2 0.25 -0.08 0.08 -0.04 7.15 7.35 1de3A19 TYR 48 HE2 -0.30 -0.00 0.04 -0.04 6.85 6.54 1de3A19 PRO 49 HA 0.45 0.02 0.39 -0.51 4.44 4.79 1de3A19 PRO 49 HB2 0.29 -0.07 -0.11 -0.04 2.28 2.35 1de3A19 PRO 49 HB3 0.49 -0.04 -0.09 -0.04 2.02 2.34 1de3A19 PRO 49 HG2 0.20 -0.10 0.11 -0.04 2.03 2.20 1de3A19 PRO 49 HG3 0.16 0.06 -0.05 -0.04 2.03 2.16 1de3A19 PRO 49 HD2 0.20 0.14 0.24 -0.04 3.68 4.22 1de3A19 PRO 49 HD3 0.08 0.02 0.24 -0.04 3.65 3.95 1de3A19 HIS 50 H 0.59 0.44 0.26 -0.55 8.41 9.15 1de3A19 HIS 50 HA 0.23 -0.02 0.96 -0.75 4.63 5.03 1de3A19 HIS 50 HB2 0.16 -0.01 0.12 -0.04 3.26 3.50 1de3A19 HIS 50 HB3 0.25 -0.02 0.02 -0.04 3.20 3.40 1de3A19 HIS 50 HD2 0.28 0.12 0.09 -0.04 6.97 7.41 1de3A19 HIS 50 HE1 0.07 -0.09 -0.01 -0.04 7.75 7.67 1de3A19 TRP 51 H 0.31 0.08 0.09 -0.55 7.97 7.91 1de3A19 TRP 51 HA 0.12 0.05 0.48 -0.75 4.62 4.52 1de3A19 TRP 51 HB2 -0.23 -0.01 0.01 -0.04 3.23 2.95 1de3A19 TRP 51 HB3 -0.34 -0.02 0.04 -0.04 3.23 2.86 1de3A19 TRP 51 HD1 0.29 0.02 -0.17 -0.04 7.22 7.32 1de3A19 TRP 51 HE1 0.02 0.17 -0.23 -0.04 10.20 10.11 1de3A19 TRP 51 HE3 -0.41 -0.00 -0.10 -0.04 7.59 7.03 1de3A19 TRP 51 HZ2 -0.04 0.36 -0.59 -0.04 7.44 7.13 1de3A19 TRP 51 HZ3 -0.15 -0.01 -0.05 -0.04 7.13 6.87 1de3A19 TRP 51 HH2 -0.07 -0.21 -0.08 -0.04 7.19 6.79 1de3A19 PHE 52 H -0.10 0.90 0.26 -0.55 8.34 8.85 1de3A19 PHE 52 HA -0.70 0.05 0.73 -0.75 4.62 3.94 1de3A19 PHE 52 HB2 -0.35 0.02 -0.55 -0.04 3.15 2.23 1de3A19 PHE 52 HB3 -0.25 0.10 -0.14 -0.04 3.06 2.73 1de3A19 PHE 52 HD2 -0.17 0.08 -0.05 -0.04 7.28 7.10 1de3A19 PHE 52 HE2 0.01 0.01 -0.07 -0.04 7.38 7.29 1de3A19 PHE 52 HZ -0.10 -0.03 -0.10 -0.04 7.32 7.05 1de3A19 THR 53 H -1.36 0.17 -0.07 -0.55 8.28 6.48 1de3A19 THR 53 HA -0.65 0.19 0.33 -0.75 4.39 3.51 1de3A19 THR 53 HB -0.37 0.08 -0.12 -0.04 4.32 3.87 1de3A19 THR 53 HG23 -0.69 -0.01 0.00 -0.04 1.22 0.48 1de3A19 ASN 54 H -1.57 -0.00 -0.50 -0.55 8.53 5.91 1de3A19 ASN 54 HA -0.72 -0.05 0.26 -0.75 4.76 3.48 1de3A19 ASN 54 HB2 0.17 0.04 -0.02 -0.04 2.88 3.03 1de3A19 ASN 54 HB3 0.23 0.24 0.21 -0.04 2.79 3.43 1de3A19 ASN 54 HD21 0.40 0.18 0.18 -0.04 7.03 7.75 1de3A19 ASN 54 HD22 0.53 -0.01 0.08 -0.04 7.74 8.31 1de3A19 GLY 55 H -0.43 0.03 -0.37 -0.55 8.43 7.11 1de3A19 GLY 55 HA2 -0.26 -0.06 0.24 -0.51 4.01 3.43 1de3A19 GLY 55 HA3 -0.40 0.10 0.41 -0.51 4.01 3.61 1de3A19 TYR 56 H -0.01 0.50 -0.67 -0.55 8.29 7.56 1de3A19 TYR 56 HA 0.03 0.00 0.17 -0.75 4.56 4.01 1de3A19 TYR 56 HB2 0.14 0.21 0.05 -0.04 3.06 3.42 1de3A19 TYR 56 HB3 0.09 -0.17 -0.01 -0.04 2.98 2.85 1de3A19 TYR 56 HD2 0.04 0.02 0.01 -0.04 7.15 7.17 1de3A19 TYR 56 HE2 0.06 -0.06 0.03 -0.04 6.85 6.84 1de3A19 ASP 57 H 0.21 -0.06 0.24 -0.55 8.40 8.24 1de3A19 ASP 57 HA 0.37 0.14 0.55 -0.75 4.63 4.94 1de3A19 ASP 57 HB2 0.13 0.09 0.29 -0.04 2.71 3.18 1de3A19 ASP 57 HB3 0.14 -0.19 0.18 -0.04 2.70 2.79 1de3A19 GLY 58 H 0.23 0.12 0.14 -0.55 8.43 8.37 1de3A19 GLY 58 HA2 -0.90 0.08 0.37 -0.51 4.01 3.04 1de3A19 GLY 58 HA3 -0.21 0.02 0.32 -0.51 4.01 3.62 1de3A19 ASP 59 H 0.06 -0.20 -0.72 -0.55 8.40 6.99 1de3A19 ASP 59 HA -0.05 0.21 0.83 -0.75 4.63 4.87 1de3A19 ASP 59 HB2 0.02 -0.09 0.07 -0.04 2.71 2.66 1de3A19 ASP 59 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1de3A19 GLY 60 H 0.07 0.00 0.03 -0.55 8.43 7.99 1de3A19 GLY 60 HA2 0.19 0.19 0.43 -0.51 4.01 4.30 1de3A19 GLY 60 HA3 0.09 0.06 0.30 -0.51 4.01 3.96 1de3A19 LYS 61 H 0.14 -0.03 0.22 -0.55 8.42 8.20 1de3A19 LYS 61 HA 0.07 0.26 1.01 -0.75 4.32 4.91 1de3A19 LYS 61 HB2 0.07 -0.16 0.15 -0.04 1.87 1.89 1de3A19 LYS 61 HB3 0.04 0.15 -0.03 -0.04 1.79 1.91 1de3A19 LYS 61 HG2 0.04 0.11 0.12 -0.04 1.46 1.69 1de3A19 LYS 61 HG3 0.04 -0.08 -0.04 -0.04 1.46 1.33 1de3A19 LYS 61 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 1de3A19 LYS 61 HD3 0.02 0.07 0.05 -0.04 1.68 1.78 1de3A19 LYS 61 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1de3A19 LYS 61 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1de3A19 LEU 62 H 0.01 0.23 0.16 -0.55 8.37 8.22 1de3A19 LEU 62 HA -0.07 0.57 0.80 -0.75 4.35 4.89 1de3A19 LEU 62 HB2 -0.06 0.22 0.05 -0.04 1.64 1.81 1de3A19 LEU 62 HB3 -0.12 -0.24 -0.20 -0.04 1.64 1.03 1de3A19 LEU 62 HG -0.25 0.15 -0.74 -0.04 1.64 0.75 1de3A19 LEU 62 HD13 -0.24 0.02 -0.17 -0.04 0.93 0.50 1de3A19 LEU 62 HD23 -0.47 -0.00 -0.21 -0.04 0.89 0.17 1de3A19 PRO 63 HA -0.03 0.14 0.50 -0.51 4.44 4.53 1de3A19 PRO 63 HB2 -0.05 -0.01 0.12 -0.04 2.28 2.30 1de3A19 PRO 63 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 1de3A19 PRO 63 HG2 -0.09 -0.08 0.10 -0.04 2.03 1.93 1de3A19 PRO 63 HG3 -0.10 0.07 0.08 -0.04 2.03 2.03 1de3A19 PRO 63 HD2 -0.13 -0.11 0.03 -0.04 3.68 3.43 1de3A19 PRO 63 HD3 -0.12 0.53 0.21 -0.04 3.65 4.23 1de3A19 LYS 64 H -0.05 0.15 -0.02 -0.55 8.42 7.93 1de3A19 LYS 64 HA -0.03 0.12 0.36 -0.75 4.32 4.02 1de3A19 LYS 64 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.88 1de3A19 LYS 64 HB3 -0.04 0.01 0.13 -0.04 1.79 1.85 1de3A19 LYS 64 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 1de3A19 LYS 64 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1de3A19 LYS 64 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.63 1de3A19 LYS 64 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1de3A19 LYS 64 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 1de3A19 LYS 64 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1de3A19 GLY 65 H -0.03 0.77 0.05 -0.55 8.43 8.68 1de3A19 GLY 65 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 1de3A19 GLY 65 HA3 -0.02 0.06 0.39 -0.51 4.01 3.94 1de3A19 ARG 66 H -0.05 0.77 -0.37 -0.55 8.46 8.26 1de3A19 ARG 66 HA -0.11 -0.04 0.39 -0.75 4.34 3.82 1de3A19 ARG 66 HB2 -0.03 -0.04 -0.06 -0.04 1.90 1.73 1de3A19 ARG 66 HB3 -0.06 0.03 -0.05 -0.04 1.80 1.67 1de3A19 ARG 66 HG2 -0.04 0.07 0.19 -0.04 1.67 1.86 1de3A19 ARG 66 HG3 -0.00 -0.02 -0.22 -0.04 1.67 1.38 1de3A19 ARG 66 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1de3A19 ARG 66 HD3 0.07 0.03 -0.02 -0.04 3.22 3.25 1de3A19 THR 67 H -0.16 0.11 -0.12 -0.55 8.28 7.56 1de3A19 THR 67 HA -0.10 0.26 0.77 -0.75 4.39 4.57 1de3A19 THR 67 HB -0.10 -0.13 0.09 -0.04 4.32 4.13 1de3A19 THR 67 HG23 -0.09 -0.01 0.06 -0.04 1.22 1.15 1de3A19 PRO 68 HA -0.29 0.14 0.52 -0.51 4.44 4.30 1de3A19 PRO 68 HB2 -0.00 0.06 -0.08 -0.04 2.28 2.22 1de3A19 PRO 68 HB3 -0.86 0.13 0.11 -0.04 2.02 1.36 1de3A19 PRO 68 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.94 1de3A19 PRO 68 HG3 -0.22 0.05 -0.04 -0.04 2.03 1.78 1de3A19 PRO 68 HD2 -0.09 0.13 -0.05 -0.04 3.68 3.63 1de3A19 PRO 68 HD3 -0.17 -0.09 -0.44 -0.04 3.65 2.90 1de3A19 ILE 69 H -0.09 0.20 0.00 -0.55 8.25 7.82 1de3A19 ILE 69 HA -0.18 0.06 0.56 -0.75 4.18 3.86 1de3A19 ILE 69 HB -0.17 0.00 0.02 -0.04 1.89 1.70 1de3A19 ILE 69 HG12 -0.12 0.08 -0.11 -0.04 1.49 1.30 1de3A19 ILE 69 HG13 -0.11 0.00 -0.08 -0.04 1.21 0.98 1de3A19 ILE 69 HG23 -0.70 -0.02 -0.29 -0.04 0.93 -0.13 1de3A19 ILE 69 HD13 0.07 -0.03 -0.21 -0.04 0.88 0.67 1de3A19 LYS 70 H -0.17 0.17 0.14 -0.55 8.42 8.01 1de3A19 LYS 70 HA -0.01 0.05 0.57 -0.75 4.32 4.18 1de3A19 LYS 70 HB2 -0.03 0.10 0.08 -0.04 1.87 1.98 1de3A19 LYS 70 HB3 -0.05 0.01 0.16 -0.04 1.79 1.86 1de3A19 LYS 70 HG2 0.05 -0.17 -0.07 -0.04 1.46 1.23 1de3A19 LYS 70 HG3 0.03 0.04 -0.00 -0.04 1.46 1.49 1de3A19 LYS 70 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1de3A19 LYS 70 HD3 0.02 0.01 -0.17 -0.04 1.68 1.51 1de3A19 LYS 70 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1de3A19 LYS 70 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1de3A19 PHE 71 H 0.16 0.17 0.15 -0.55 8.34 8.27 1de3A19 PHE 71 HA 0.12 0.20 0.62 -0.75 4.62 4.80 1de3A19 PHE 71 HB2 0.03 -0.13 0.02 -0.04 3.15 3.03 1de3A19 PHE 71 HB3 0.01 0.02 -0.14 -0.04 3.06 2.91 1de3A19 PHE 71 HD2 -0.03 0.01 -0.18 -0.04 7.28 7.04 1de3A19 PHE 71 HE2 -0.02 0.04 -0.22 -0.04 7.38 7.14 1de3A19 PHE 71 HZ 0.09 -0.01 -0.15 -0.04 7.32 7.21 1de3A19 GLY 72 H 0.18 -0.03 0.11 -0.55 8.43 8.15 1de3A19 GLY 72 HA2 0.11 0.03 0.23 -0.51 4.01 3.87 1de3A19 GLY 72 HA3 0.15 0.22 0.75 -0.51 4.01 4.62 1de3A19 LYS 73 H 0.17 -0.03 0.15 -0.55 8.42 8.15 1de3A19 LYS 73 HA 0.08 0.29 0.85 -0.75 4.32 4.78 1de3A19 LYS 73 HB2 0.08 -0.06 0.02 -0.04 1.87 1.87 1de3A19 LYS 73 HB3 0.05 -0.22 0.19 -0.04 1.79 1.76 1de3A19 LYS 73 HG2 0.08 0.13 -0.01 -0.04 1.46 1.62 1de3A19 LYS 73 HG3 0.11 0.03 -0.41 -0.04 1.46 1.14 1de3A19 LYS 73 HD2 0.03 0.17 -0.06 -0.04 1.69 1.79 1de3A19 LYS 73 HD3 0.01 -0.11 -0.02 -0.04 1.68 1.51 1de3A19 LYS 73 HE2 0.07 0.04 -0.00 -0.04 2.99 3.06 1de3A19 LYS 73 HE3 0.06 0.09 -0.03 -0.04 2.99 3.06 1de3A19 SER 74 H 0.05 0.13 0.20 -0.55 8.46 8.30 1de3A19 SER 74 HA 0.06 0.26 0.75 -0.75 4.49 4.81 1de3A19 SER 74 HB2 0.04 0.01 0.02 -0.04 3.95 3.98 1de3A19 SER 74 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 1de3A19 ASP 75 H 0.03 -0.06 0.15 -0.55 8.40 7.97 1de3A19 ASP 75 HA 0.02 0.23 0.45 -0.75 4.63 4.57 1de3A19 ASP 75 HB2 0.00 -0.05 0.11 -0.04 2.71 2.74 1de3A19 ASP 75 HB3 0.01 0.10 0.03 -0.04 2.70 2.79 1de3A19 CYS 76 H 0.03 -0.10 -0.08 -0.55 8.50 7.81 1de3A19 CYS 76 HA -0.02 0.17 0.38 -0.75 4.58 4.35 1de3A19 CYS 76 HB2 0.13 -0.11 -0.02 -0.04 2.97 2.93 1de3A19 CYS 76 HB3 -0.24 0.08 -0.01 -0.04 2.97 2.76 1de3A19 ASP 77 H 0.11 -0.11 -0.55 -0.55 8.40 7.31 1de3A19 ASP 77 HA 0.29 0.17 0.55 -0.75 4.63 4.88 1de3A19 ASP 77 HB2 0.17 -0.13 0.06 -0.04 2.71 2.76 1de3A19 ASP 77 HB3 0.11 0.02 -0.01 -0.04 2.70 2.78 1de3A19 ARG 78 H 0.03 -0.15 -0.76 -0.55 8.46 7.03 1de3A19 ARG 78 HA -0.04 -0.01 0.42 -0.75 4.34 3.96 1de3A19 ARG 78 HB2 0.03 -0.03 0.24 -0.04 1.90 2.10 1de3A19 ARG 78 HB3 0.08 0.07 0.01 -0.04 1.80 1.91 1de3A19 ARG 78 HG2 0.01 -0.03 0.12 -0.04 1.67 1.72 1de3A19 ARG 78 HG3 0.01 -0.05 0.05 -0.04 1.67 1.63 1de3A19 ARG 78 HD2 0.02 0.08 0.06 -0.04 3.22 3.35 1de3A19 ARG 78 HD3 0.00 -0.03 0.07 -0.04 3.22 3.23 1de3A19 PRO 79 HA -0.58 0.15 0.56 -0.51 4.44 4.06 1de3A19 PRO 79 HB2 -0.04 0.08 0.03 -0.04 2.28 2.31 1de3A19 PRO 79 HB3 -0.08 -0.01 0.13 -0.04 2.02 2.02 1de3A19 PRO 79 HG2 0.08 -0.02 0.15 -0.04 2.03 2.20 1de3A19 PRO 79 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 1de3A19 PRO 79 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 1de3A19 PRO 79 HD3 -0.05 0.12 0.17 -0.04 3.65 3.84 1de3A19 PRO 80 HA -0.10 0.19 0.47 -0.51 4.44 4.49 1de3A19 PRO 80 HB2 0.43 -0.09 0.05 -0.04 2.28 2.64 1de3A19 PRO 80 HB3 0.21 -0.07 0.16 -0.04 2.02 2.28 1de3A19 PRO 80 HG2 0.38 0.09 0.04 -0.04 2.03 2.49 1de3A19 PRO 80 HG3 0.30 0.18 0.12 -0.04 2.03 2.58 1de3A19 PRO 80 HD2 -0.24 -0.04 0.19 -0.04 3.68 3.55 1de3A19 PRO 80 HD3 -0.58 0.48 0.31 -0.04 3.65 3.82 1de3A19 LYS 81 H -0.54 0.28 -0.01 -0.55 8.42 7.59 1de3A19 LYS 81 HA -0.14 0.27 0.60 -0.75 4.32 4.29 1de3A19 LYS 81 HB2 -0.24 0.15 0.10 -0.04 1.87 1.83 1de3A19 LYS 81 HB3 -0.17 -0.20 0.18 -0.04 1.79 1.57 1de3A19 LYS 81 HG2 -0.05 -0.10 -0.01 -0.04 1.46 1.25 1de3A19 LYS 81 HG3 -0.06 0.11 0.04 -0.04 1.46 1.51 1de3A19 LYS 81 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 1de3A19 LYS 81 HD3 0.14 -0.01 0.02 -0.04 1.68 1.79 1de3A19 LYS 81 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1de3A19 LYS 81 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1de3A19 HIS 82 H -0.24 0.72 0.13 -0.55 8.41 8.47 1de3A19 HIS 82 HA -0.54 -0.13 0.67 -0.75 4.63 3.87 1de3A19 HIS 82 HB2 -1.31 -0.05 -0.05 -0.04 3.26 1.81 1de3A19 HIS 82 HB3 -1.23 0.14 0.17 -0.04 3.20 2.24 1de3A19 HIS 82 HD2 -1.13 -0.04 -0.03 -0.04 6.97 5.73 1de3A19 HIS 82 HE1 -0.29 0.05 -0.00 -0.04 7.75 7.46 1de3A19 SER 83 H -0.80 -0.07 0.06 -0.55 8.46 7.10 1de3A19 SER 83 HA -0.33 0.25 0.61 -0.75 4.49 4.26 1de3A19 SER 83 HB2 -0.32 -0.21 -0.01 -0.04 3.95 3.37 1de3A19 SER 83 HB3 -0.21 -0.06 0.14 -0.04 3.93 3.76 1de3A19 LYS 84 H -0.23 0.11 0.08 -0.55 8.42 7.83 1de3A19 LYS 84 HA -0.16 0.17 0.59 -0.75 4.32 4.17 1de3A19 LYS 84 HB2 -0.11 -0.06 0.20 -0.04 1.87 1.86 1de3A19 LYS 84 HB3 -0.07 0.10 0.08 -0.04 1.79 1.85 1de3A19 LYS 84 HG2 -0.05 0.04 0.05 -0.04 1.46 1.45 1de3A19 LYS 84 HG3 -0.10 0.02 0.02 -0.04 1.46 1.37 1de3A19 LYS 84 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1de3A19 LYS 84 HD3 -0.08 -0.05 0.06 -0.04 1.68 1.57 1de3A19 LYS 84 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 1de3A19 LYS 84 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 1de3A19 ASP 85 H -0.16 0.03 -0.00 -0.55 8.40 7.72 1de3A19 ASP 85 HA -0.03 0.32 0.58 -0.75 4.63 4.75 1de3A19 ASP 85 HB2 -0.03 0.07 0.09 -0.04 2.71 2.80 1de3A19 ASP 85 HB3 -0.01 0.12 0.06 -0.04 2.70 2.82 1de3A19 GLY 86 H -0.60 0.17 -0.86 -0.55 8.43 6.60 1de3A19 GLY 86 HA2 -0.84 -0.28 0.27 -0.51 4.01 2.64 1de3A19 GLY 86 HA3 -0.55 0.09 0.30 -0.51 4.01 3.35 1de3A19 ASN 87 H -0.20 -0.05 -0.40 -0.55 8.53 7.34 1de3A19 ASN 87 HA 0.13 0.09 0.44 -0.75 4.76 4.66 1de3A19 ASN 87 HB2 0.01 0.23 0.04 -0.04 2.88 3.12 1de3A19 ASN 87 HB3 -0.01 -0.07 -0.03 -0.04 2.79 2.63 1de3A19 ASN 87 HD21 0.03 0.00 0.03 -0.04 7.03 7.05 1de3A19 ASN 87 HD22 0.05 -0.02 0.01 -0.04 7.74 7.74 1de3A19 GLY 88 H 0.09 0.05 -0.02 -0.55 8.43 8.01 1de3A19 GLY 88 HA2 -0.01 0.21 0.81 -0.51 4.01 4.51 1de3A19 GLY 88 HA3 0.00 -0.05 0.36 -0.51 4.01 3.81 1de3A19 LYS 89 H 0.02 0.11 0.14 -0.55 8.42 8.13 1de3A19 LYS 89 HA 0.02 0.16 0.35 -0.75 4.32 4.10 1de3A19 LYS 89 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 1de3A19 LYS 89 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1de3A19 LYS 89 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1de3A19 LYS 89 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 1de3A19 LYS 89 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 1de3A19 LYS 89 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1de3A19 LYS 89 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1de3A19 LYS 89 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1de3A19 THR 90 H 0.05 -0.05 -0.11 -0.55 8.28 7.62 1de3A19 THR 90 HA 0.00 0.21 0.53 -0.75 4.39 4.38 1de3A19 THR 90 HB 0.01 0.04 0.13 -0.04 4.32 4.47 1de3A19 THR 90 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.06 1de3A19 ASP 91 H 0.17 0.03 -0.20 -0.55 8.40 7.85 1de3A19 ASP 91 HA 0.16 0.11 0.34 -0.75 4.63 4.48 1de3A19 ASP 91 HB2 0.40 -0.12 0.03 -0.04 2.71 2.98 1de3A19 ASP 91 HB3 0.81 0.14 -0.07 -0.04 2.70 3.54 1de3A19 HIS 92 H 0.02 0.13 0.15 -0.55 8.41 8.16 1de3A19 HIS 92 HA 0.05 0.39 0.85 -0.75 4.63 5.16 1de3A19 HIS 92 HB2 -0.01 -0.07 0.23 -0.04 3.26 3.37 1de3A19 HIS 92 HB3 -0.01 0.15 0.14 -0.04 3.20 3.44 1de3A19 HIS 92 HD2 0.02 0.01 0.07 -0.04 6.97 7.02 1de3A19 HIS 92 HE1 -0.02 0.11 0.11 -0.04 7.75 7.90 1de3A19 TYR 93 H 0.21 0.13 -0.38 -0.55 8.29 7.70 1de3A19 TYR 93 HA 0.01 0.15 0.62 -0.75 4.56 4.58 1de3A19 TYR 93 HB2 0.23 0.10 -0.15 -0.04 3.06 3.20 1de3A19 TYR 93 HB3 -0.07 -0.03 -0.44 -0.04 2.98 2.40 1de3A19 TYR 93 HD2 0.26 -0.02 -0.36 -0.04 7.15 7.00 1de3A19 TYR 93 HE2 -0.08 0.01 -0.17 -0.04 6.85 6.58 1de3A19 LEU 94 H 0.37 0.24 0.05 -0.55 8.37 8.49 1de3A19 LEU 94 HA -0.12 0.14 0.82 -0.75 4.35 4.43 1de3A19 LEU 94 HB2 0.17 0.12 0.18 -0.04 1.64 2.07 1de3A19 LEU 94 HB3 0.10 -0.01 0.09 -0.04 1.64 1.79 1de3A19 LEU 94 HG -0.01 0.06 -0.07 -0.04 1.64 1.58 1de3A19 LEU 94 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.91 1de3A19 LEU 94 HD23 -0.26 -0.02 -0.35 -0.04 0.89 0.22 1de3A19 LEU 95 H -0.42 0.54 0.23 -0.55 8.37 8.17 1de3A19 LEU 95 HA 0.07 -0.03 0.69 -0.75 4.35 4.33 1de3A19 LEU 95 HB2 -0.85 0.01 -0.11 -0.04 1.64 0.64 1de3A19 LEU 95 HB3 -0.01 -0.01 -0.18 -0.04 1.64 1.39 1de3A19 LEU 95 HG -0.49 -0.09 -0.27 -0.04 1.64 0.74 1de3A19 LEU 95 HD13 -0.33 0.04 -0.18 -0.04 0.93 0.42 1de3A19 LEU 95 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 1de3A19 GLU 96 H -0.12 0.57 0.10 -0.55 8.60 8.61 1de3A19 GLU 96 HA -0.29 0.33 0.77 -0.75 4.29 4.34 1de3A19 GLU 96 HB2 -0.62 -0.03 -0.15 -0.04 2.09 1.25 1de3A19 GLU 96 HB3 -0.44 0.16 -0.13 -0.04 1.99 1.54 1de3A19 GLU 96 HG2 0.06 -0.05 -0.34 -0.04 2.34 1.97 1de3A19 GLU 96 HG3 -0.28 0.02 -0.19 -0.04 2.34 1.84 1de3A19 PHE 97 H 0.07 0.53 0.24 -0.55 8.34 8.62 1de3A19 PHE 97 HA -0.14 0.17 0.90 -0.75 4.62 4.80 1de3A19 PHE 97 HB2 0.13 0.03 -0.24 -0.04 3.15 3.03 1de3A19 PHE 97 HB3 0.06 -0.07 -0.04 -0.04 3.06 2.97 1de3A19 PHE 97 HD2 -0.07 -0.09 -0.40 -0.04 7.28 6.68 1de3A19 PHE 97 HE2 -0.53 0.01 -0.08 -0.04 7.38 6.73 1de3A19 PHE 97 HZ 0.35 0.05 -0.06 -0.04 7.32 7.61 1de3A19 PRO 98 HA -0.29 0.14 0.60 -0.51 4.44 4.38 1de3A19 PRO 98 HB2 -0.17 -0.01 0.10 -0.04 2.28 2.16 1de3A19 PRO 98 HB3 -0.53 0.03 0.15 -0.04 2.02 1.64 1de3A19 PRO 98 HG2 -0.60 0.02 0.15 -0.04 2.03 1.55 1de3A19 PRO 98 HG3 -0.78 0.09 0.10 -0.04 2.03 1.40 1de3A19 PRO 98 HD2 -1.88 0.11 0.20 -0.04 3.68 2.07 1de3A19 PRO 98 HD3 -1.71 0.16 0.18 -0.04 3.65 2.24 1de3A19 THR 99 H -0.10 0.30 0.32 -0.55 8.28 8.25 1de3A19 THR 99 HA 0.34 0.13 0.76 -0.75 4.39 4.86 1de3A19 THR 99 HB 0.11 -0.02 0.02 -0.04 4.32 4.38 1de3A19 THR 99 HG23 -0.25 -0.02 -0.18 -0.04 1.22 0.72 1de3A19 PHE 100 H 0.51 0.20 0.12 -0.55 8.34 8.61 1de3A19 PHE 100 HA 0.20 0.17 0.71 -0.75 4.62 4.94 1de3A19 PHE 100 HB2 -0.25 0.17 0.14 -0.04 3.15 3.17 1de3A19 PHE 100 HB3 -0.29 -0.17 0.05 -0.04 3.06 2.61 1de3A19 PHE 100 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.15 1de3A19 PHE 100 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1de3A19 PHE 100 HZ -0.25 0.18 -0.06 -0.04 7.32 7.16 1de3A19 PRO 101 HA -0.16 0.11 0.48 -0.51 4.44 4.36 1de3A19 PRO 101 HB2 -0.19 0.02 0.11 -0.04 2.28 2.18 1de3A19 PRO 101 HB3 -0.78 0.20 0.16 -0.04 2.02 1.56 1de3A19 PRO 101 HG2 -0.01 -0.05 0.18 -0.04 2.03 2.10 1de3A19 PRO 101 HG3 -0.16 0.07 0.12 -0.04 2.03 2.02 1de3A19 PRO 101 HD2 0.14 0.06 0.23 -0.04 3.68 4.07 1de3A19 PRO 101 HD3 0.14 0.22 0.22 -0.04 3.65 4.19 1de3A19 ASP 102 H 0.09 0.14 0.06 -0.55 8.40 8.15 1de3A19 ASP 102 HA 0.07 0.06 0.25 -0.75 4.63 4.26 1de3A19 ASP 102 HB2 0.27 -0.00 0.15 -0.04 2.71 3.08 1de3A19 ASP 102 HB3 0.32 -0.06 -0.01 -0.04 2.70 2.91 1de3A19 GLY 103 H 0.07 0.01 -0.62 -0.55 8.43 7.35 1de3A19 GLY 103 HA2 0.06 0.11 0.10 -0.51 4.01 3.77 1de3A19 GLY 103 HA3 0.05 0.16 0.76 -0.51 4.01 4.46 1de3A19 HIS 104 H -0.04 -0.05 -0.08 -0.55 8.41 7.69 1de3A19 HIS 104 HA -0.00 0.14 0.54 -0.75 4.63 4.55 1de3A19 HIS 104 HB2 -0.03 0.07 -0.01 -0.04 3.26 3.25 1de3A19 HIS 104 HB3 0.01 0.01 -0.03 -0.04 3.20 3.15 1de3A19 HIS 104 HD2 -0.26 0.02 -0.22 -0.04 6.97 6.47 1de3A19 HIS 104 HE1 0.31 0.02 0.03 -0.04 7.75 8.07 1de3A19 ASP 105 H 0.05 0.21 0.10 -0.55 8.40 8.22 1de3A19 ASP 105 HA 0.17 0.10 0.68 -0.75 4.63 4.82 1de3A19 ASP 105 HB2 0.23 0.09 0.07 -0.04 2.71 3.06 1de3A19 ASP 105 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 1de3A19 TYR 106 H -0.03 0.35 0.06 -0.55 8.29 8.12 1de3A19 TYR 106 HA -0.11 -0.08 0.33 -0.75 4.56 3.95 1de3A19 TYR 106 HB2 -1.42 -0.00 0.09 -0.04 3.06 1.68 1de3A19 TYR 106 HB3 -0.13 0.08 0.12 -0.04 2.98 3.00 1de3A19 TYR 106 HD2 0.01 -0.05 -0.08 -0.04 7.15 6.99 1de3A19 TYR 106 HE2 0.26 -0.09 -0.03 -0.04 6.85 6.95 1de3A19 LYS 107 H -0.32 0.08 0.14 -0.55 8.42 7.77 1de3A19 LYS 107 HA -0.34 0.11 0.53 -0.75 4.32 3.87 1de3A19 LYS 107 HB2 -0.27 -0.04 0.14 -0.04 1.87 1.66 1de3A19 LYS 107 HB3 -0.20 0.05 0.16 -0.04 1.79 1.76 1de3A19 LYS 107 HG2 -0.54 -0.01 0.18 -0.04 1.46 1.05 1de3A19 LYS 107 HG3 -0.21 0.06 0.12 -0.04 1.46 1.40 1de3A19 LYS 107 HD2 -0.12 0.02 0.08 -0.04 1.69 1.62 1de3A19 LYS 107 HD3 -0.07 -0.02 0.06 -0.04 1.68 1.62 1de3A19 LYS 107 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1de3A19 LYS 107 HE3 -0.09 0.03 0.02 -0.04 2.99 2.91 1de3A19 PHE 108 H -0.19 0.60 0.38 -0.55 8.34 8.58 1de3A19 PHE 108 HA -0.01 0.14 0.49 -0.75 4.62 4.48 1de3A19 PHE 108 HB2 0.36 -0.03 -0.00 -0.04 3.15 3.44 1de3A19 PHE 108 HB3 0.28 0.08 0.01 -0.04 3.06 3.39 1de3A19 PHE 108 HD2 0.37 0.20 -0.14 -0.04 7.28 7.66 1de3A19 PHE 108 HE2 0.15 0.01 -0.05 -0.04 7.38 7.45 1de3A19 PHE 108 HZ 0.11 0.20 0.07 -0.04 7.32 7.65 1de3A19 ASP 109 H -0.63 0.06 -0.28 -0.55 8.40 7.00 1de3A19 ASP 109 HA -0.07 -0.03 0.85 -0.75 4.63 4.62 1de3A19 ASP 109 HB2 -0.16 0.01 0.16 -0.04 2.71 2.67 1de3A19 ASP 109 HB3 -0.58 0.10 0.08 -0.04 2.70 2.26 1de3A19 SER 110 H -0.22 0.26 -0.45 -0.55 8.46 7.50 1de3A19 SER 110 HA -0.08 0.06 0.62 -0.75 4.49 4.33 1de3A19 SER 110 HB2 -0.19 -0.14 0.11 -0.04 3.95 3.69 1de3A19 SER 110 HB3 -0.10 0.17 0.17 -0.04 3.93 4.14 1de3A19 LYS 111 H -0.03 0.24 0.09 -0.55 8.42 8.16 1de3A19 LYS 111 HA -0.00 0.20 0.19 -0.75 4.32 3.96 1de3A19 LYS 111 HB2 -0.01 -0.03 0.16 -0.04 1.87 1.95 1de3A19 LYS 111 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 1de3A19 LYS 111 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1de3A19 LYS 111 HG3 0.00 0.18 0.15 -0.04 1.46 1.75 1de3A19 LYS 111 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1de3A19 LYS 111 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.51 1de3A19 LYS 111 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1de3A19 LYS 111 HE3 -0.00 0.09 0.00 -0.04 2.99 3.04 1de3A19 LYS 112 H -0.01 0.10 -0.05 -0.55 8.42 7.91 1de3A19 LYS 112 HA 0.01 0.04 0.62 -0.75 4.32 4.23 1de3A19 LYS 112 HB2 0.00 -0.02 0.01 -0.04 1.87 1.83 1de3A19 LYS 112 HB3 0.00 0.07 -0.21 -0.04 1.79 1.60 1de3A19 LYS 112 HG2 -0.01 -0.05 0.09 -0.04 1.46 1.45 1de3A19 LYS 112 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1de3A19 LYS 112 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1de3A19 LYS 112 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 1de3A19 LYS 112 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1de3A19 LYS 112 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1de3A19 PRO 113 HA 0.01 0.09 0.29 -0.51 4.44 4.33 1de3A19 PRO 113 HB2 0.03 -0.00 0.00 -0.04 2.28 2.27 1de3A19 PRO 113 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1de3A19 PRO 113 HG2 0.01 0.02 -0.03 -0.04 2.03 1.98 1de3A19 PRO 113 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1de3A19 PRO 113 HD2 -0.01 0.08 0.32 -0.04 3.68 4.03 1de3A19 PRO 113 HD3 -0.00 0.08 0.07 -0.04 3.65 3.76 1de3A19 LYS 114 H 0.05 0.13 -0.06 -0.55 8.42 7.99 1de3A19 LYS 114 HA 0.10 0.08 0.59 -0.75 4.32 4.34 1de3A19 LYS 114 HB2 0.05 0.47 -0.17 -0.04 1.87 2.18 1de3A19 LYS 114 HB3 0.06 -0.14 0.08 -0.04 1.79 1.76 1de3A19 LYS 114 HG2 0.28 0.09 -0.14 -0.04 1.46 1.65 1de3A19 LYS 114 HG3 0.19 0.04 0.08 -0.04 1.46 1.73 1de3A19 LYS 114 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 1de3A19 LYS 114 HD3 0.05 -0.10 -0.00 -0.04 1.68 1.58 1de3A19 LYS 114 HE2 0.17 0.09 -0.10 -0.04 2.99 3.12 1de3A19 LYS 114 HE3 0.07 0.02 0.08 -0.04 2.99 3.11 1de3A19 GLU 115 H 0.26 0.13 0.08 -0.55 8.60 8.52 1de3A19 GLU 115 HA 0.14 -0.01 0.67 -0.75 4.29 4.34 1de3A19 GLU 115 HB2 0.19 -0.06 0.11 -0.04 2.09 2.30 1de3A19 GLU 115 HB3 0.44 0.02 0.04 -0.04 1.99 2.45 1de3A19 GLU 115 HG2 0.15 -0.02 0.11 -0.04 2.34 2.55 1de3A19 GLU 115 HG3 0.15 -0.07 0.07 -0.04 2.34 2.44 1de3A19 ASN 116 H 0.09 -0.00 0.18 -0.55 8.53 8.26 1de3A19 ASN 116 HA 0.04 0.08 0.36 -0.75 4.76 4.49 1de3A19 ASN 116 HB2 0.04 -0.09 0.19 -0.04 2.88 2.98 1de3A19 ASN 116 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 1de3A19 ASN 116 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1de3A19 ASN 116 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 1de3A19 PRO 117 HA -0.28 0.09 0.48 -0.51 4.44 4.23 1de3A19 PRO 117 HB2 -0.20 -0.02 0.19 -0.04 2.28 2.21 1de3A19 PRO 117 HB3 -0.07 0.05 0.15 -0.04 2.02 2.11 1de3A19 PRO 117 HG2 -0.04 0.05 -0.00 -0.04 2.03 2.00 1de3A19 PRO 117 HG3 0.12 0.04 0.08 -0.04 2.03 2.23 1de3A19 PRO 117 HD2 -0.00 0.03 0.18 -0.04 3.68 3.84 1de3A19 PRO 117 HD3 0.05 0.19 0.18 -0.04 3.65 4.03 1de3A19 GLY 118 H -0.31 0.12 0.13 -0.55 8.43 7.81 1de3A19 GLY 118 HA2 -0.27 0.17 0.78 -0.51 4.01 4.18 1de3A19 GLY 118 HA3 -0.43 0.04 0.26 -0.51 4.01 3.38 1de3A19 PRO 119 HA 0.06 0.11 0.57 -0.51 4.44 4.67 1de3A19 PRO 119 HB2 0.06 -0.07 0.06 -0.04 2.28 2.29 1de3A19 PRO 119 HB3 0.03 0.31 0.31 -0.04 2.02 2.62 1de3A19 PRO 119 HG2 0.08 -0.06 0.14 -0.04 2.03 2.14 1de3A19 PRO 119 HG3 0.03 0.07 0.14 -0.04 2.03 2.22 1de3A19 PRO 119 HD2 -0.05 0.08 0.25 -0.04 3.68 3.93 1de3A19 PRO 119 HD3 -0.08 0.16 0.23 -0.04 3.65 3.93 1de3A19 ALA 120 H -0.16 0.09 0.06 -0.55 8.40 7.84 1de3A19 ALA 120 HA -0.18 0.24 0.87 -0.75 4.34 4.51 1de3A19 ALA 120 HB3 -0.71 -0.01 -0.04 -0.04 1.41 0.61 1de3A19 ARG 121 H -0.23 0.88 0.42 -0.55 8.46 8.98 1de3A19 ARG 121 HA -0.21 -0.01 0.96 -0.75 4.34 4.33 1de3A19 ARG 121 HB2 -0.29 -0.00 0.05 -0.04 1.90 1.62 1de3A19 ARG 121 HB3 -0.26 0.03 -0.05 -0.04 1.80 1.48 1de3A19 ARG 121 HG2 -0.21 0.11 -0.50 -0.04 1.67 1.03 1de3A19 ARG 121 HG3 -0.11 0.04 -0.21 -0.04 1.67 1.35 1de3A19 ARG 121 HD2 -0.24 -0.03 -0.52 -0.04 3.22 2.38 1de3A19 ARG 121 HD3 -0.37 -0.10 -0.22 -0.04 3.22 2.49 1de3A19 VAL 122 H -0.05 0.63 0.37 -0.55 8.24 8.64 1de3A19 VAL 122 HA -0.14 0.07 0.81 -0.75 4.13 4.11 1de3A19 VAL 122 HB 0.02 -0.07 0.08 -0.04 2.12 2.11 1de3A19 VAL 122 HG13 0.19 0.07 -0.03 -0.04 0.97 1.16 1de3A19 VAL 122 HG23 0.13 -0.00 -0.17 -0.04 0.95 0.86 1de3A19 ILE 123 H -0.34 0.57 0.43 -0.55 8.25 8.37 1de3A19 ILE 123 HA -0.41 0.37 0.97 -0.75 4.18 4.36 1de3A19 ILE 123 HB -0.67 -0.09 0.05 -0.04 1.89 1.15 1de3A19 ILE 123 HG12 -0.36 -0.03 -0.23 -0.04 1.49 0.83 1de3A19 ILE 123 HG13 -0.20 -0.05 -0.13 -0.04 1.21 0.78 1de3A19 ILE 123 HG23 -0.46 0.03 -0.09 -0.04 0.93 0.37 1de3A19 ILE 123 HD13 -1.15 0.11 -0.15 -0.04 0.88 -0.35 1de3A19 TYR 124 H -0.60 0.52 0.17 -0.55 8.29 7.82 1de3A19 TYR 124 HA -0.29 -0.01 0.46 -0.75 4.56 3.97 1de3A19 TYR 124 HB2 -0.04 -0.00 -0.27 -0.04 3.06 2.70 1de3A19 TYR 124 HB3 -0.10 0.02 -0.32 -0.04 2.98 2.54 1de3A19 TYR 124 HD2 -0.07 0.04 -0.42 -0.04 7.15 6.65 1de3A19 TYR 124 HE2 -0.01 0.02 -0.20 -0.04 6.85 6.61 1de3A19 THR 125 H -0.03 0.11 -0.18 -0.55 8.28 7.63 1de3A19 THR 125 HA -0.11 0.32 0.56 -0.75 4.39 4.41 1de3A19 THR 125 HB -0.02 0.13 0.02 -0.04 4.32 4.41 1de3A19 THR 125 HG23 -0.06 0.05 -0.14 -0.04 1.22 1.03 1de3A19 TYR 126 H -0.02 0.33 0.07 -0.55 8.29 8.12 1de3A19 TYR 126 HA -0.04 -0.00 0.29 -0.75 4.56 4.05 1de3A19 TYR 126 HB2 -0.14 0.14 -0.16 -0.04 3.06 2.87 1de3A19 TYR 126 HB3 -0.49 0.07 -0.31 -0.04 2.98 2.21 1de3A19 TYR 126 HD2 -0.16 -0.07 -0.13 -0.04 7.15 6.75 1de3A19 TYR 126 HE2 0.12 -0.12 -0.01 -0.04 6.85 6.80 1de3A19 PRO 127 HA -0.16 0.12 0.24 -0.51 4.44 4.13 1de3A19 PRO 127 HB2 -0.15 0.05 0.08 -0.04 2.28 2.22 1de3A19 PRO 127 HB3 -0.42 0.07 0.11 -0.04 2.02 1.74 1de3A19 PRO 127 HG2 -0.22 0.00 0.07 -0.04 2.03 1.84 1de3A19 PRO 127 HG3 -0.34 0.06 0.07 -0.04 2.03 1.78 1de3A19 PRO 127 HD2 -0.31 0.06 0.43 -0.04 3.68 3.82 1de3A19 PRO 127 HD3 -0.81 0.21 -0.04 -0.04 3.65 2.96 1de3A19 ASN 128 H -0.13 0.16 -0.44 -0.55 8.53 7.57 1de3A19 ASN 128 HA -0.06 0.09 0.15 -0.75 4.76 4.19 1de3A19 ASN 128 HB2 -0.05 0.04 -0.04 -0.04 2.88 2.79 1de3A19 ASN 128 HB3 -0.01 -0.19 -0.10 -0.04 2.79 2.45 1de3A19 ASN 128 HD21 -0.05 0.06 -0.02 -0.04 7.03 6.97 1de3A19 ASN 128 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1de3A19 LYS 129 H 0.04 0.01 -0.86 -0.55 8.42 7.05 1de3A19 LYS 129 HA 0.25 0.28 -0.01 -0.75 4.32 4.09 1de3A19 LYS 129 HB2 -0.09 0.23 -0.10 -0.04 1.87 1.87 1de3A19 LYS 129 HB3 -0.02 -0.09 0.15 -0.04 1.79 1.79 1de3A19 LYS 129 HG2 0.34 0.05 -0.08 -0.04 1.46 1.72 1de3A19 LYS 129 HG3 0.13 -0.02 -0.20 -0.04 1.46 1.32 1de3A19 LYS 129 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 1de3A19 LYS 129 HD3 -0.24 -0.06 -0.09 -0.04 1.68 1.26 1de3A19 LYS 129 HE2 -0.29 -0.15 -0.36 -0.04 2.99 2.14 1de3A19 LYS 129 HE3 0.15 -0.07 -0.15 -0.04 2.99 2.88 1de3A19 VAL 130 H 0.04 -0.06 -0.54 -0.55 8.24 7.13 1de3A19 VAL 130 HA 0.09 0.15 0.36 -0.75 4.13 3.98 1de3A19 VAL 130 HB 0.01 -0.13 0.07 -0.04 2.12 2.03 1de3A19 VAL 130 HG13 0.04 0.03 -0.04 -0.04 0.97 0.96 1de3A19 VAL 130 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1de3A19 PHE 131 H 0.22 0.54 0.33 -0.55 8.34 8.87 1de3A19 PHE 131 HA -0.04 0.07 0.50 -0.75 4.62 4.40 1de3A19 PHE 131 HB2 -0.12 0.05 0.12 -0.04 3.15 3.16 1de3A19 PHE 131 HB3 -0.06 -0.03 0.12 -0.04 3.06 3.04 1de3A19 PHE 131 HD2 -0.16 -0.00 -0.19 -0.04 7.28 6.90 1de3A19 PHE 131 HE2 -0.29 0.02 -0.17 -0.04 7.38 6.89 1de3A19 PHE 131 HZ -1.94 -0.08 -0.14 -0.04 7.32 5.12 1de3A19 CYS 132 H -0.85 0.42 0.30 -0.55 8.50 7.82 1de3A19 CYS 132 HA -0.22 0.16 0.78 -0.75 4.58 4.54 1de3A19 CYS 132 HB2 -0.71 0.02 0.05 -0.04 2.97 2.30 1de3A19 CYS 132 HB3 -1.07 -0.01 0.04 -0.04 2.97 1.90 1de3A19 GLY 133 H -1.11 0.26 0.24 -0.55 8.43 7.27 1de3A19 GLY 133 HA2 -2.04 0.08 0.51 -0.51 4.01 2.05 1de3A19 GLY 133 HA3 -0.51 0.11 0.25 -0.51 4.01 3.35 1de3A19 ILE 134 H -0.66 0.27 0.17 -0.55 8.25 7.48 1de3A19 ILE 134 HA -0.22 0.26 1.03 -0.75 4.18 4.51 1de3A19 ILE 134 HB 0.10 -0.05 0.01 -0.04 1.89 1.91 1de3A19 ILE 134 HG12 -0.09 0.02 -0.19 -0.04 1.49 1.18 1de3A19 ILE 134 HG13 -0.19 0.05 -0.09 -0.04 1.21 0.94 1de3A19 ILE 134 HG23 -0.11 0.03 -0.25 -0.04 0.93 0.55 1de3A19 ILE 134 HD13 -0.35 -0.02 -0.15 -0.04 0.88 0.32 1de3A19 ILE 135 H -0.14 0.77 0.34 -0.55 8.25 8.67 1de3A19 ILE 135 HA 0.01 0.28 0.89 -0.75 4.18 4.61 1de3A19 ILE 135 HB -0.02 -0.04 -0.15 -0.04 1.89 1.64 1de3A19 ILE 135 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.33 1de3A19 ILE 135 HG13 -0.16 -0.01 -0.09 -0.04 1.21 0.91 1de3A19 ILE 135 HG23 0.02 -0.02 -0.37 -0.04 0.93 0.52 1de3A19 ILE 135 HD13 -0.49 -0.01 -0.03 -0.04 0.88 0.31 1de3A19 ALA 136 H -0.04 0.63 0.31 -0.55 8.40 8.76 1de3A19 ALA 136 HA -0.10 0.49 0.76 -0.75 4.34 4.73 1de3A19 ALA 136 HB3 0.00 -0.03 -0.24 -0.04 1.41 1.10 1de3A19 HIS 137 H 0.18 0.30 0.03 -0.55 8.41 8.38 1de3A19 HIS 137 HA -0.00 0.16 0.22 -0.75 4.63 4.26 1de3A19 HIS 137 HB2 -0.00 -0.09 -0.13 -0.04 3.26 2.99 1de3A19 HIS 137 HB3 -0.00 0.28 -0.40 -0.04 3.20 3.03 1de3A19 HIS 137 HD2 -0.03 0.15 0.17 -0.04 6.97 7.21 1de3A19 HIS 137 HE1 0.02 -0.07 -0.07 -0.04 7.75 7.59 1de3A19 THR 138 H 0.03 0.40 0.08 -0.55 8.28 8.25 1de3A19 THR 138 HA 0.02 0.05 0.40 -0.75 4.39 4.11 1de3A19 THR 138 HB -0.02 -0.04 0.25 -0.04 4.32 4.47 1de3A19 THR 138 HG23 0.00 0.08 0.02 -0.04 1.22 1.28 1de3A19 LYS 139 H 0.05 0.58 -0.66 -0.55 8.42 7.84 1de3A19 LYS 139 HA -0.07 -0.05 0.55 -0.75 4.32 3.99 1de3A19 LYS 139 HB2 -0.09 0.19 -0.07 -0.04 1.87 1.86 1de3A19 LYS 139 HB3 -0.01 0.29 -0.04 -0.04 1.79 1.99 1de3A19 LYS 139 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1de3A19 LYS 139 HG3 -0.22 0.00 0.01 -0.04 1.46 1.21 1de3A19 LYS 139 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 1de3A19 LYS 139 HD3 -0.01 0.03 -0.20 -0.04 1.68 1.46 1de3A19 LYS 139 HE2 0.03 -0.11 0.04 -0.04 2.99 2.91 1de3A19 LYS 139 HE3 0.10 0.01 -0.07 -0.04 2.99 3.00 1de3A19 GLU 140 H 0.10 0.30 0.29 -0.55 8.60 8.74 1de3A19 GLU 140 HA 0.09 0.09 0.53 -0.75 4.29 4.25 1de3A19 GLU 140 HB2 0.15 0.01 -0.45 -0.04 2.09 1.76 1de3A19 GLU 140 HB3 0.04 0.00 0.22 -0.04 1.99 2.21 1de3A19 GLU 140 HG2 0.11 0.03 0.20 -0.04 2.34 2.63 1de3A19 GLU 140 HG3 0.14 -0.06 -0.01 -0.04 2.34 2.36 1de3A19 ASN 141 H -0.02 0.31 0.49 -0.55 8.53 8.76 1de3A19 ASN 141 HA -0.13 0.06 0.62 -0.75 4.76 4.56 1de3A19 ASN 141 HB2 -0.07 0.01 -0.28 -0.04 2.88 2.50 1de3A19 ASN 141 HB3 -0.12 -0.02 0.01 -0.04 2.79 2.62 1de3A19 ASN 141 HD21 -0.09 -0.04 -0.08 -0.04 7.03 6.78 1de3A19 ASN 141 HD22 -0.10 0.05 -0.14 -0.04 7.74 7.51 1de3A19 GLN 142 H -0.04 0.61 0.21 -0.55 8.47 8.70 1de3A19 GLN 142 HA -0.18 0.16 0.70 -0.75 4.36 4.28 1de3A19 GLN 142 HB2 -0.06 -0.06 -0.14 -0.04 2.15 1.85 1de3A19 GLN 142 HB3 -0.01 0.00 0.01 -0.04 2.02 1.98 1de3A19 GLN 142 HG2 -0.03 -0.01 0.02 -0.04 2.40 2.34 1de3A19 GLN 142 HG3 -0.01 -0.16 0.12 -0.04 2.39 2.31 1de3A19 GLN 142 HE21 -0.00 -0.13 0.09 -0.04 6.97 6.89 1de3A19 GLN 142 HE22 -0.09 0.03 0.08 -0.04 7.69 7.68 1de3A19 GLY 143 H 0.08 0.09 0.04 -0.55 8.43 8.09 1de3A19 GLY 143 HA2 0.03 -0.02 0.28 -0.51 4.01 3.80 1de3A19 GLY 143 HA3 0.03 0.16 0.45 -0.51 4.01 4.15 1de3A19 GLU 144 H 0.00 0.08 0.07 -0.55 8.60 8.21 1de3A19 GLU 144 HA -0.03 -0.05 0.42 -0.75 4.29 3.87 1de3A19 GLU 144 HB2 -0.05 0.15 0.08 -0.04 2.09 2.23 1de3A19 GLU 144 HB3 -0.04 -0.04 0.15 -0.04 1.99 2.03 1de3A19 GLU 144 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.34 1de3A19 GLU 144 HG3 -0.02 -0.08 0.09 -0.04 2.34 2.29 1de3A19 LEU 145 H -0.08 0.01 0.14 -0.55 8.37 7.89 1de3A19 LEU 145 HA -0.14 0.14 0.39 -0.75 4.35 4.00 1de3A19 LEU 145 HB2 -0.01 -0.05 -0.08 -0.04 1.64 1.45 1de3A19 LEU 145 HB3 -0.16 -0.05 -0.16 -0.04 1.64 1.23 1de3A19 LEU 145 HG -0.48 0.11 -0.08 -0.04 1.64 1.15 1de3A19 LEU 145 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1de3A19 LEU 145 HD23 -0.46 0.00 -0.17 -0.04 0.89 0.22 1de3A19 LYS 146 H -0.05 0.79 0.34 -0.55 8.42 8.94 1de3A19 LYS 146 HA -0.05 0.12 0.78 -0.75 4.32 4.42 1de3A19 LYS 146 HB2 -0.02 0.06 -0.06 -0.04 1.87 1.81 1de3A19 LYS 146 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 1de3A19 LYS 146 HG2 0.01 0.13 -0.36 -0.04 1.46 1.19 1de3A19 LYS 146 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1de3A19 LYS 146 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1de3A19 LYS 146 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1de3A19 LYS 146 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1de3A19 LYS 146 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 1de3A19 LEU 147 H -0.05 0.16 0.08 -0.55 8.37 8.01 1de3A19 LEU 147 HA 0.05 0.13 0.70 -0.75 4.35 4.48 1de3A19 LEU 147 HB2 -0.27 -0.08 0.00 -0.04 1.64 1.25 1de3A19 LEU 147 HB3 -0.06 -0.03 0.19 -0.04 1.64 1.70 1de3A19 LEU 147 HG 0.34 0.36 -0.12 -0.04 1.64 2.18 1de3A19 LEU 147 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.06 1de3A19 LEU 147 HD23 0.09 0.12 0.12 -0.04 0.89 1.18 1de3A19 CYS 148 H 0.23 0.60 0.43 -0.55 8.50 9.21 1de3A19 CYS 148 HA 0.15 0.00 0.47 -0.75 4.58 4.45 1de3A19 CYS 148 HB2 0.63 -0.11 -0.09 -0.04 2.97 3.36 1de3A19 CYS 148 HB3 0.33 0.09 -0.48 -0.04 2.97 2.86 1de3A19 SER 149 H 0.07 0.71 0.36 -0.55 8.46 9.05 1de3A19 SER 149 HA -0.46 0.18 0.76 -0.75 4.49 4.21 1de3A19 SER 149 HB2 -0.26 -0.11 0.11 -0.04 3.95 3.65 1de3A19 SER 149 HB3 -0.11 0.14 0.02 -0.04 3.93 3.94 1de3A19 HIS 150 H -0.74 0.18 0.07 -0.55 8.41 7.37 1de3A19 HIS 150 HA -0.24 0.44 0.97 -0.75 4.63 5.05 1de3A19 HIS 150 HB2 -0.27 -0.10 -0.05 -0.04 3.26 2.80 1de3A19 HIS 150 HB3 -0.82 -0.05 -0.43 -0.04 3.20 1.85 1de3A19 HIS 150 HD2 -2.07 0.01 -0.03 -0.04 6.97 4.84 1de3A19 HIS 150 HE1 -0.05 0.03 -0.00 -0.04 7.75 7.68