============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 12 1.000 43.249 31.020 70.244 -99.200 -91.000 TYR 17 0.840 39.921 26.514 69.553 -99.200 -91.000 PHE 18 1.000 43.071 26.307 65.455 -99.200 -91.000 TRP 23 1.040 37.450 22.747 71.039 -99.200 -91.000 TRP6 23 1.020 37.621 23.408 73.310 -99.200 -91.000 TYR 24 0.840 31.853 16.365 72.855 -99.200 -91.000 TYR 28 0.840 21.962 26.558 70.116 -99.200 -91.000 TYR 40 0.840 20.278 21.024 63.397 -99.200 -91.000 TYR 58 0.840 27.762 14.879 64.509 -99.200 -91.000 HIS 59 0.900 26.159 21.952 61.870 -99.200 -91.000 TYR 60 0.840 21.853 13.130 66.133 -99.200 -91.000 PHE 68 1.000 24.289 19.883 58.573 -99.200 -91.000 TYR 69 0.840 29.810 13.376 59.664 -99.200 -91.000 TYR 82 0.840 42.130 31.070 63.807 -99.200 -91.000 PHE 86 1.000 30.519 26.142 54.322 -99.200 -91.000 TYR 104 0.840 32.747 33.954 53.614 -99.200 -91.000 TYR 105 0.840 33.119 27.709 59.685 -99.200 -91.000 PHE 107 1.000 36.964 29.542 64.039 -99.200 -91.000 TYR 111 0.840 37.861 31.767 78.818 -99.200 -91.000 HIS 120 0.900 30.673 36.296 65.782 -99.200 -91.000 HIS 124 0.900 29.908 35.172 55.987 -99.200 -91.000 TYR 134 0.840 27.826 36.283 69.961 -99.200 -91.000 PHE 160 1.000 25.757 30.226 79.747 -99.200 -91.000 PHE 163 1.000 25.429 32.115 75.085 -99.200 -91.000 TYR 173 0.840 27.672 15.378 70.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4np1A1 LYS 1 HA 0.01 -0.09 0.15 -0.75 4.32 3.64 4np1A1 LYS 1 HB2 0.02 0.01 -0.00 -0.04 1.87 1.86 4np1A1 LYS 1 HB3 0.03 0.02 0.04 -0.04 1.79 1.84 4np1A1 LYS 1 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 4np1A1 LYS 1 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 4np1A1 LYS 1 HD2 0.05 -0.11 0.09 -0.04 1.69 1.68 4np1A1 LYS 1 HD3 0.04 0.01 0.05 -0.04 1.68 1.73 4np1A1 LYS 1 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 4np1A1 LYS 1 HE3 0.04 0.04 0.02 -0.04 2.99 3.04 4np1A1 CYS 2 H 0.04 0.13 0.09 -0.55 8.50 8.21 4np1A1 CYS 2 HA 0.03 0.18 1.00 -0.75 4.58 5.04 4np1A1 CYS 2 HB2 0.06 -0.03 -0.00 -0.04 2.97 2.96 4np1A1 CYS 2 HB3 0.10 0.20 -0.02 -0.04 2.97 3.21 4np1A1 THR 3 H 0.10 0.10 0.16 -0.55 8.28 8.10 4np1A1 THR 3 HA 0.01 0.15 0.62 -0.75 4.39 4.41 4np1A1 THR 3 HB -0.24 0.01 0.10 -0.04 4.32 4.15 4np1A1 THR 3 HG23 -0.10 -0.01 0.00 -0.04 1.22 1.07 4np1A1 LYS 4 H -0.02 0.08 0.18 -0.55 8.42 8.11 4np1A1 LYS 4 HA 0.01 0.20 0.68 -0.75 4.32 4.46 4np1A1 LYS 4 HB2 0.02 -0.00 -0.04 -0.04 1.87 1.81 4np1A1 LYS 4 HB3 0.02 0.04 0.09 -0.04 1.79 1.89 4np1A1 LYS 4 HG2 0.06 -0.00 -0.04 -0.04 1.46 1.44 4np1A1 LYS 4 HG3 0.09 0.10 -0.05 -0.04 1.46 1.55 4np1A1 LYS 4 HD2 0.06 0.04 -0.47 -0.04 1.69 1.29 4np1A1 LYS 4 HD3 0.05 0.00 -0.12 -0.04 1.68 1.57 4np1A1 LYS 4 HE2 0.10 -0.00 -0.08 -0.04 2.99 2.97 4np1A1 LYS 4 HE3 0.16 0.00 -0.13 -0.04 2.99 2.99 4np1A1 ASN 5 H -0.05 -0.06 0.13 -0.55 8.53 8.00 4np1A1 ASN 5 HA -0.02 0.28 0.82 -0.75 4.76 5.08 4np1A1 ASN 5 HB2 -0.01 -0.09 0.09 -0.04 2.88 2.83 4np1A1 ASN 5 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 4np1A1 ASN 5 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 4np1A1 ASN 5 HD22 -0.01 0.06 0.09 -0.04 7.74 7.84 4np1A1 ALA 6 H -0.12 -0.10 -0.17 -0.55 8.40 7.46 4np1A1 ALA 6 HA -0.01 0.02 0.28 -0.75 4.34 3.87 4np1A1 ALA 6 HB3 -0.17 0.00 -0.07 -0.04 1.41 1.13 4np1A1 LEU 7 H 0.02 0.08 0.14 -0.55 8.37 8.06 4np1A1 LEU 7 HA -0.02 0.12 0.83 -0.75 4.35 4.53 4np1A1 LEU 7 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 4np1A1 LEU 7 HB3 0.01 0.07 0.01 -0.04 1.64 1.68 4np1A1 LEU 7 HG 0.00 0.06 0.03 -0.04 1.64 1.69 4np1A1 LEU 7 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 4np1A1 LEU 7 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 4np1A1 ALA 8 H -0.04 0.12 0.08 -0.55 8.40 8.01 4np1A1 ALA 8 HA -0.08 0.10 0.26 -0.75 4.34 3.86 4np1A1 ALA 8 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.27 4np1A1 GLN 9 H -0.08 0.41 0.23 -0.55 8.47 8.48 4np1A1 GLN 9 HA 0.06 0.13 0.44 -0.75 4.36 4.24 4np1A1 GLN 9 HB2 0.04 0.01 -0.37 -0.04 2.15 1.79 4np1A1 GLN 9 HB3 0.12 -0.14 -0.04 -0.04 2.02 1.92 4np1A1 GLN 9 HG2 0.08 0.18 -0.45 -0.04 2.40 2.17 4np1A1 GLN 9 HG3 0.08 0.04 0.01 -0.04 2.39 2.48 4np1A1 GLN 9 HE21 -0.30 0.34 0.17 -0.04 6.97 7.14 4np1A1 GLN 9 HE22 -0.12 0.07 0.03 -0.04 7.69 7.63 4np1A1 THR 10 H 0.06 0.15 0.15 -0.55 8.28 8.09 4np1A1 THR 10 HA 0.05 0.06 0.54 -0.75 4.39 4.30 4np1A1 THR 10 HB 0.04 0.06 0.11 -0.04 4.32 4.49 4np1A1 THR 10 HG23 0.05 -0.00 0.09 -0.04 1.22 1.32 4np1A1 GLY 11 H 0.07 0.14 0.19 -0.55 8.43 8.29 4np1A1 GLY 11 HA2 0.05 0.01 0.30 -0.51 4.01 3.87 4np1A1 GLY 11 HA3 0.05 0.09 0.50 -0.51 4.01 4.14 4np1A1 PHE 12 H 0.22 0.18 -0.05 -0.55 8.34 8.14 4np1A1 PHE 12 HA -0.01 0.05 0.39 -0.75 4.62 4.30 4np1A1 PHE 12 HB2 -0.01 0.03 -0.03 -0.04 3.15 3.10 4np1A1 PHE 12 HB3 0.02 0.08 0.03 -0.04 3.06 3.15 4np1A1 PHE 12 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 4np1A1 PHE 12 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 4np1A1 PHE 12 HZ -0.17 0.02 -0.11 -0.04 7.32 7.01 4np1A1 ASN 13 H -0.34 0.19 0.08 -0.55 8.53 7.91 4np1A1 ASN 13 HA -0.22 0.16 0.82 -0.75 4.76 4.77 4np1A1 ASN 13 HB2 -0.09 0.15 0.02 -0.04 2.88 2.91 4np1A1 ASN 13 HB3 -0.13 0.00 0.15 -0.04 2.79 2.77 4np1A1 ASN 13 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.93 4np1A1 ASN 13 HD22 -0.09 0.02 0.01 -0.04 7.74 7.63 4np1A1 LYS 14 H -0.21 0.28 0.08 -0.55 8.42 8.01 4np1A1 LYS 14 HA -0.01 0.05 0.34 -0.75 4.32 3.95 4np1A1 LYS 14 HB2 0.09 -0.01 0.14 -0.04 1.87 2.04 4np1A1 LYS 14 HB3 0.25 0.08 -0.09 -0.04 1.79 1.99 4np1A1 LYS 14 HG2 0.40 0.04 -0.02 -0.04 1.46 1.84 4np1A1 LYS 14 HG3 0.55 -0.05 -0.03 -0.04 1.46 1.89 4np1A1 LYS 14 HD2 0.29 -0.03 0.02 -0.04 1.69 1.94 4np1A1 LYS 14 HD3 0.12 0.02 0.06 -0.04 1.68 1.84 4np1A1 LYS 14 HE2 0.10 0.04 0.01 -0.04 2.99 3.10 4np1A1 LYS 14 HE3 0.10 0.00 0.00 -0.04 2.99 3.05 4np1A1 ASP 15 H 0.03 0.11 -0.06 -0.55 8.40 7.93 4np1A1 ASP 15 HA 0.10 0.13 0.23 -0.75 4.63 4.33 4np1A1 ASP 15 HB2 0.01 -0.01 -0.07 -0.04 2.71 2.61 4np1A1 ASP 15 HB3 0.03 0.08 -0.00 -0.04 2.70 2.77 4np1A1 LYS 16 H -0.00 0.01 -0.58 -0.55 8.42 7.30 4np1A1 LYS 16 HA 0.02 0.09 0.42 -0.75 4.32 4.11 4np1A1 LYS 16 HB2 -0.01 -0.08 0.02 -0.04 1.87 1.77 4np1A1 LYS 16 HB3 0.07 0.09 -0.09 -0.04 1.79 1.82 4np1A1 LYS 16 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 4np1A1 LYS 16 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 4np1A1 LYS 16 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 4np1A1 LYS 16 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 4np1A1 LYS 16 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 4np1A1 LYS 16 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 4np1A1 TYR 17 H 0.13 0.32 -0.03 -0.55 8.29 8.16 4np1A1 TYR 17 HA 0.28 0.04 0.42 -0.75 4.56 4.55 4np1A1 TYR 17 HB2 0.08 0.00 0.08 -0.04 3.06 3.18 4np1A1 TYR 17 HB3 -0.00 -0.03 0.12 -0.04 2.98 3.02 4np1A1 TYR 17 HD2 -0.64 0.01 -0.17 -0.04 7.15 6.31 4np1A1 TYR 17 HE2 -0.59 -0.03 -0.14 -0.04 6.85 6.05 4np1A1 PHE 18 H 0.35 0.64 -0.05 -0.55 8.34 8.72 4np1A1 PHE 18 HA 0.13 0.13 0.40 -0.75 4.62 4.53 4np1A1 PHE 18 HB2 0.13 0.02 -0.04 -0.04 3.15 3.22 4np1A1 PHE 18 HB3 0.10 -0.04 -0.01 -0.04 3.06 3.07 4np1A1 PHE 18 HD2 0.19 0.01 -0.07 -0.04 7.28 7.37 4np1A1 PHE 18 HE2 0.12 -0.03 -0.11 -0.04 7.38 7.33 4np1A1 PHE 18 HZ -0.74 -0.02 -0.16 -0.04 7.32 6.36 4np1A1 ASN 19 H -0.01 0.44 -0.40 -0.55 8.53 8.01 4np1A1 ASN 19 HA 0.05 0.15 0.73 -0.75 4.76 4.93 4np1A1 ASN 19 HB2 -0.04 -0.09 0.17 -0.04 2.88 2.88 4np1A1 ASN 19 HB3 -0.02 0.17 0.09 -0.04 2.79 3.00 4np1A1 ASN 19 HD21 -0.26 -0.07 0.05 -0.04 7.03 6.71 4np1A1 ASN 19 HD22 -0.12 -0.05 0.07 -0.04 7.74 7.60 4np1A1 GLY 20 H 0.02 0.56 0.15 -0.55 8.43 8.62 4np1A1 GLY 20 HA2 0.02 -0.01 0.08 -0.51 4.01 3.58 4np1A1 GLY 20 HA3 -0.00 0.08 0.56 -0.51 4.01 4.13 4np1A1 ASP 21 H -0.16 0.04 -0.10 -0.55 8.40 7.63 4np1A1 ASP 21 HA -0.17 0.14 0.66 -0.75 4.63 4.51 4np1A1 ASP 21 HB2 -0.28 0.01 0.03 -0.04 2.71 2.43 4np1A1 ASP 21 HB3 -0.49 0.06 -0.02 -0.04 2.70 2.21 4np1A1 VAL 22 H -0.30 0.12 0.19 -0.55 8.24 7.70 4np1A1 VAL 22 HA -0.24 0.27 0.87 -0.75 4.13 4.28 4np1A1 VAL 22 HB -0.32 -0.03 0.12 -0.04 2.12 1.85 4np1A1 VAL 22 HG13 -0.83 -0.03 -0.29 -0.04 0.97 -0.21 4np1A1 VAL 22 HG23 -0.18 -0.02 -0.09 -0.04 0.95 0.62 4np1A1 TRP 23 H -0.08 0.93 0.46 -0.55 7.97 8.73 4np1A1 TRP 23 HA -0.17 0.16 0.77 -0.75 4.62 4.62 4np1A1 TRP 23 HB2 -0.18 0.01 0.08 -0.04 3.23 3.09 4np1A1 TRP 23 HB3 -0.10 -0.04 -0.10 -0.04 3.23 2.96 4np1A1 TRP 23 HD1 -0.39 -0.03 -0.11 -0.04 7.22 6.65 4np1A1 TRP 23 HE1 -1.19 0.17 -0.01 -0.04 10.20 9.13 4np1A1 TRP 23 HE3 -0.01 -0.04 -0.38 -0.04 7.59 7.13 4np1A1 TRP 23 HZ2 -0.15 0.07 -0.12 -0.04 7.44 7.20 4np1A1 TRP 23 HZ3 0.05 -0.09 -0.63 -0.04 7.13 6.42 4np1A1 TRP 23 HH2 0.04 -0.06 -0.41 -0.04 7.19 6.73 4np1A1 TYR 24 H 0.30 0.62 0.27 -0.55 8.29 8.92 4np1A1 TYR 24 HA -0.02 0.14 0.95 -0.75 4.56 4.88 4np1A1 TYR 24 HB2 -0.02 0.03 -0.08 -0.04 3.06 2.94 4np1A1 TYR 24 HB3 -0.13 0.10 -0.03 -0.04 2.98 2.88 4np1A1 TYR 24 HD2 -0.73 0.11 -0.22 -0.04 7.15 6.28 4np1A1 TYR 24 HE2 -0.53 0.10 -0.08 -0.04 6.85 6.29 4np1A1 VAL 25 H 0.21 0.54 0.29 -0.55 8.24 8.73 4np1A1 VAL 25 HA 0.15 0.16 0.78 -0.75 4.13 4.47 4np1A1 VAL 25 HB 0.12 0.02 0.19 -0.04 2.12 2.42 4np1A1 VAL 25 HG13 0.19 -0.01 -0.21 -0.04 0.97 0.90 4np1A1 VAL 25 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 4np1A1 THR 26 H 0.19 0.59 0.34 -0.55 8.28 8.85 4np1A1 THR 26 HA 0.16 0.16 0.81 -0.75 4.39 4.77 4np1A1 THR 26 HB 0.12 -0.02 0.05 -0.04 4.32 4.43 4np1A1 THR 26 HG23 0.13 0.06 -0.16 -0.04 1.22 1.20 4np1A1 ASP 27 H 0.22 0.30 0.29 -0.55 8.40 8.66 4np1A1 ASP 27 HA 0.10 0.40 0.90 -0.75 4.63 5.28 4np1A1 ASP 27 HB2 0.18 -0.11 -0.01 -0.04 2.71 2.72 4np1A1 ASP 27 HB3 -0.02 0.07 -0.09 -0.04 2.70 2.62 4np1A1 TYR 28 H -0.28 0.51 0.39 -0.55 8.29 8.36 4np1A1 TYR 28 HA 0.11 0.26 0.90 -0.75 4.56 5.08 4np1A1 TYR 28 HB2 -0.03 0.00 0.07 -0.04 3.06 3.07 4np1A1 TYR 28 HB3 0.04 -0.01 -0.17 -0.04 2.98 2.80 4np1A1 TYR 28 HD2 -0.01 -0.06 -0.24 -0.04 7.15 6.80 4np1A1 TYR 28 HE2 -0.00 0.04 -0.09 -0.04 6.85 6.76 4np1A1 LEU 29 H -0.08 0.53 0.31 -0.55 8.37 8.59 4np1A1 LEU 29 HA -0.37 0.22 0.85 -0.75 4.35 4.30 4np1A1 LEU 29 HB2 -1.62 -0.00 -0.14 -0.04 1.64 -0.16 4np1A1 LEU 29 HB3 -0.47 -0.10 0.17 -0.04 1.64 1.19 4np1A1 LEU 29 HG -0.11 -0.01 -0.31 -0.04 1.64 1.18 4np1A1 LEU 29 HD13 -0.25 0.00 -0.08 -0.04 0.93 0.57 4np1A1 LEU 29 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.53 4np1A1 ASP 30 H -0.01 0.25 0.09 -0.55 8.40 8.18 4np1A1 ASP 30 HA 0.00 0.19 0.99 -0.75 4.63 5.05 4np1A1 ASP 30 HB2 0.13 -0.05 0.02 -0.04 2.71 2.78 4np1A1 ASP 30 HB3 0.05 0.03 0.11 -0.04 2.70 2.85 4np1A1 LEU 31 H -0.00 0.60 0.25 -0.55 8.37 8.67 4np1A1 LEU 31 HA 0.01 0.07 0.48 -0.75 4.35 4.15 4np1A1 LEU 31 HB2 0.02 -0.04 0.24 -0.04 1.64 1.82 4np1A1 LEU 31 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 4np1A1 LEU 31 HG 0.08 0.01 -0.05 -0.04 1.64 1.64 4np1A1 LEU 31 HD13 0.19 -0.04 -0.11 -0.04 0.93 0.93 4np1A1 LEU 31 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 4np1A1 GLU 32 H -0.02 0.08 -0.18 -0.55 8.60 7.93 4np1A1 GLU 32 HA -0.02 0.26 0.93 -0.75 4.29 4.71 4np1A1 GLU 32 HB2 -0.03 -0.15 0.06 -0.04 2.09 1.93 4np1A1 GLU 32 HB3 -0.04 0.08 0.22 -0.04 1.99 2.21 4np1A1 GLU 32 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 4np1A1 GLU 32 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.33 4np1A1 PRO 33 HA -0.03 -0.07 0.47 -0.51 4.44 4.30 4np1A1 PRO 33 HB2 -0.02 0.10 -0.04 -0.04 2.28 2.28 4np1A1 PRO 33 HB3 -0.01 -0.04 0.06 -0.04 2.02 2.00 4np1A1 PRO 33 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 4np1A1 PRO 33 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 4np1A1 PRO 33 HD2 -0.02 0.20 0.07 -0.04 3.68 3.89 4np1A1 PRO 33 HD3 -0.02 0.30 -0.43 -0.04 3.65 3.46 4np1A1 ASP 34 H -0.05 0.03 0.14 -0.55 8.40 7.97 4np1A1 ASP 34 HA -0.04 0.07 0.36 -0.75 4.63 4.27 4np1A1 ASP 34 HB2 -0.08 -0.01 0.16 -0.04 2.71 2.73 4np1A1 ASP 34 HB3 -0.07 0.25 -0.02 -0.04 2.70 2.82 4np1A1 ASP 35 H -0.04 0.07 0.16 -0.55 8.40 8.04 4np1A1 ASP 35 HA -0.02 0.14 0.47 -0.75 4.63 4.46 4np1A1 ASP 35 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.66 4np1A1 ASP 35 HB3 -0.02 0.00 0.05 -0.04 2.70 2.70 4np1A1 VAL 36 H -0.04 -0.01 -0.03 -0.55 8.24 7.60 4np1A1 VAL 36 HA -0.03 0.20 0.73 -0.75 4.13 4.28 4np1A1 VAL 36 HB -0.05 -0.04 0.04 -0.04 2.12 2.03 4np1A1 VAL 36 HG13 -0.03 0.04 -0.03 -0.04 0.97 0.91 4np1A1 VAL 36 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.85 4np1A1 PRO 37 HA -0.04 0.07 0.47 -0.51 4.44 4.42 4np1A1 PRO 37 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 4np1A1 PRO 37 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 4np1A1 PRO 37 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 4np1A1 PRO 37 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 4np1A1 PRO 37 HD2 -0.02 0.03 0.23 -0.04 3.68 3.87 4np1A1 PRO 37 HD3 -0.02 0.32 0.24 -0.04 3.65 4.15 4np1A1 LYS 38 H -0.06 0.17 0.04 -0.55 8.42 8.01 4np1A1 LYS 38 HA -0.03 0.06 0.55 -0.75 4.32 4.15 4np1A1 LYS 38 HB2 -0.20 -0.03 -0.07 -0.04 1.87 1.53 4np1A1 LYS 38 HB3 -0.11 0.11 -0.11 -0.04 1.79 1.64 4np1A1 LYS 38 HG2 -0.19 0.09 -0.09 -0.04 1.46 1.23 4np1A1 LYS 38 HG3 -0.43 -0.05 0.09 -0.04 1.46 1.03 4np1A1 LYS 38 HD2 -0.48 -0.03 -0.04 -0.04 1.69 1.10 4np1A1 LYS 38 HD3 -0.34 -0.02 -0.08 -0.04 1.68 1.19 4np1A1 LYS 38 HE2 -0.14 0.22 -0.11 -0.04 2.99 2.92 4np1A1 LYS 38 HE3 -0.15 -0.04 -0.03 -0.04 2.99 2.72 4np1A1 ARG 39 H 0.03 0.14 0.07 -0.55 8.46 8.15 4np1A1 ARG 39 HA 0.11 0.03 0.52 -0.75 4.34 4.24 4np1A1 ARG 39 HB2 0.08 0.06 0.10 -0.04 1.90 2.10 4np1A1 ARG 39 HB3 0.05 -0.03 0.15 -0.04 1.80 1.93 4np1A1 ARG 39 HG2 0.04 -0.13 0.19 -0.04 1.67 1.73 4np1A1 ARG 39 HG3 0.06 0.07 0.03 -0.04 1.67 1.80 4np1A1 ARG 39 HD2 0.03 -0.04 0.06 -0.04 3.22 3.23 4np1A1 ARG 39 HD3 0.04 0.13 0.10 -0.04 3.22 3.45 4np1A1 TYR 40 H 0.17 0.12 0.29 -0.55 8.29 8.32 4np1A1 TYR 40 HA -0.07 0.27 1.11 -0.75 4.56 5.12 4np1A1 TYR 40 HB2 -0.13 0.01 0.12 -0.04 3.06 3.02 4np1A1 TYR 40 HB3 -0.15 -0.01 -0.07 -0.04 2.98 2.70 4np1A1 TYR 40 HD2 -0.01 0.01 -0.23 -0.04 7.15 6.88 4np1A1 TYR 40 HE2 0.08 -0.06 -0.11 -0.04 6.85 6.72 4np1A1 CYS 41 H -0.27 0.54 0.43 -0.55 8.50 8.65 4np1A1 CYS 41 HA 0.06 0.16 0.89 -0.75 4.58 4.93 4np1A1 CYS 41 HB2 0.01 -0.03 0.12 -0.04 2.97 3.03 4np1A1 CYS 41 HB3 -0.11 -0.04 0.06 -0.04 2.97 2.84 4np1A1 ALA 42 H 0.12 0.30 0.24 -0.55 8.40 8.52 4np1A1 ALA 42 HA -0.16 0.30 0.69 -0.75 4.34 4.41 4np1A1 ALA 42 HB3 -0.37 0.00 0.02 -0.04 1.41 1.02 4np1A1 ALA 43 H 0.05 0.55 0.38 -0.55 8.40 8.83 4np1A1 ALA 43 HA 0.01 0.16 0.79 -0.75 4.34 4.55 4np1A1 ALA 43 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 4np1A1 LEU 44 H -0.07 0.65 0.40 -0.55 8.37 8.80 4np1A1 LEU 44 HA 0.01 0.32 0.83 -0.75 4.35 4.75 4np1A1 LEU 44 HB2 0.00 0.05 -0.02 -0.04 1.64 1.63 4np1A1 LEU 44 HB3 -0.06 0.00 -0.19 -0.04 1.64 1.36 4np1A1 LEU 44 HG 0.06 -0.04 -0.06 -0.04 1.64 1.56 4np1A1 LEU 44 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.57 4np1A1 LEU 44 HD23 -0.13 -0.01 -0.25 -0.04 0.89 0.46 4np1A1 ALA 45 H 0.04 0.58 0.26 -0.55 8.40 8.73 4np1A1 ALA 45 HA -0.04 0.38 0.99 -0.75 4.34 4.92 4np1A1 ALA 45 HB3 -0.03 0.02 -0.19 -0.04 1.41 1.17 4np1A1 ALA 46 H 0.03 0.30 0.15 -0.55 8.40 8.34 4np1A1 ALA 46 HA 0.19 0.24 1.07 -0.75 4.34 5.09 4np1A1 ALA 46 HB3 0.05 -0.00 0.02 -0.04 1.41 1.43 4np1A1 GLY 47 H 0.27 0.81 0.37 -0.55 8.43 9.33 4np1A1 GLY 47 HA2 0.23 0.08 0.40 -0.51 4.01 4.21 4np1A1 GLY 47 HA3 0.11 0.05 0.27 -0.51 4.01 3.93 4np1A1 THR 48 H 0.08 0.25 0.14 -0.55 8.28 8.20 4np1A1 THR 48 HA 0.03 0.30 1.07 -0.75 4.39 5.03 4np1A1 THR 48 HB 0.06 0.05 0.03 -0.04 4.32 4.42 4np1A1 THR 48 HG23 0.02 -0.04 -0.17 -0.04 1.22 1.00 4np1A1 ALA 49 H 0.02 0.64 0.30 -0.55 8.40 8.81 4np1A1 ALA 49 HA 0.02 0.03 0.63 -0.75 4.34 4.26 4np1A1 ALA 49 HB3 0.03 0.07 -0.08 -0.04 1.41 1.38 4np1A1 SER 50 H 0.01 0.19 0.14 -0.55 8.46 8.25 4np1A1 SER 50 HA 0.01 0.03 0.36 -0.75 4.49 4.14 4np1A1 SER 50 HB2 0.01 0.11 0.14 -0.04 3.95 4.17 4np1A1 SER 50 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 4np1A1 GLY 51 H 0.01 -0.03 -0.66 -0.55 8.43 7.21 4np1A1 GLY 51 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 4np1A1 GLY 51 HA3 0.00 0.21 0.84 -0.51 4.01 4.56 4np1A1 LYS 52 H 0.01 0.37 -0.03 -0.55 8.42 8.22 4np1A1 LYS 52 HA -0.01 0.18 1.02 -0.75 4.32 4.76 4np1A1 LYS 52 HB2 0.01 0.09 0.08 -0.04 1.87 2.00 4np1A1 LYS 52 HB3 0.00 0.01 -0.05 -0.04 1.79 1.72 4np1A1 LYS 52 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 4np1A1 LYS 52 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 4np1A1 LYS 52 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 4np1A1 LYS 52 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 4np1A1 LYS 52 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.83 4np1A1 LYS 52 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 4np1A1 LEU 53 H -0.04 0.19 0.23 -0.55 8.37 8.20 4np1A1 LEU 53 HA -0.10 0.18 0.77 -0.75 4.35 4.44 4np1A1 LEU 53 HB2 -0.12 0.06 0.19 -0.04 1.64 1.72 4np1A1 LEU 53 HB3 -0.40 0.01 0.04 -0.04 1.64 1.24 4np1A1 LEU 53 HG -0.16 -0.01 0.03 -0.04 1.64 1.45 4np1A1 LEU 53 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.64 4np1A1 LEU 53 HD23 -0.77 0.00 -0.06 -0.04 0.89 0.03 4np1A1 LYS 54 H 0.08 0.81 0.49 -0.55 8.42 9.24 4np1A1 LYS 54 HA 0.10 0.21 1.05 -0.75 4.32 4.92 4np1A1 LYS 54 HB2 0.08 -0.08 -0.02 -0.04 1.87 1.81 4np1A1 LYS 54 HB3 0.09 0.09 0.08 -0.04 1.79 2.00 4np1A1 LYS 54 HG2 0.04 -0.15 -0.65 -0.04 1.46 0.65 4np1A1 LYS 54 HG3 0.05 0.02 -0.06 -0.04 1.46 1.43 4np1A1 LYS 54 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.56 4np1A1 LYS 54 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.55 4np1A1 LYS 54 HE2 0.07 0.10 -0.05 -0.04 2.99 3.06 4np1A1 LYS 54 HE3 0.07 -0.08 -0.18 -0.04 2.99 2.76 4np1A1 GLU 55 H 0.15 0.61 0.31 -0.55 8.60 9.13 4np1A1 GLU 55 HA 0.17 0.23 0.90 -0.75 4.29 4.83 4np1A1 GLU 55 HB2 0.27 -0.02 -0.15 -0.04 2.09 2.15 4np1A1 GLU 55 HB3 0.24 -0.06 -0.05 -0.04 1.99 2.07 4np1A1 GLU 55 HG2 0.20 -0.06 -0.37 -0.04 2.34 2.07 4np1A1 GLU 55 HG3 0.11 0.07 -0.16 -0.04 2.34 2.33 4np1A1 ALA 56 H 0.11 0.55 0.28 -0.55 8.40 8.80 4np1A1 ALA 56 HA 0.15 0.24 1.08 -0.75 4.34 5.05 4np1A1 ALA 56 HB3 0.10 0.00 0.06 -0.04 1.41 1.53 4np1A1 LEU 57 H 0.15 0.49 0.22 -0.55 8.37 8.68 4np1A1 LEU 57 HA 0.03 0.20 0.97 -0.75 4.35 4.80 4np1A1 LEU 57 HB2 0.10 -0.05 -0.04 -0.04 1.64 1.61 4np1A1 LEU 57 HB3 0.06 0.03 -0.16 -0.04 1.64 1.53 4np1A1 LEU 57 HG -0.15 -0.02 -0.16 -0.04 1.64 1.28 4np1A1 LEU 57 HD13 -0.19 0.04 -0.03 -0.04 0.93 0.71 4np1A1 LEU 57 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.55 4np1A1 TYR 58 H -0.05 0.42 0.35 -0.55 8.29 8.46 4np1A1 TYR 58 HA -0.33 0.24 0.94 -0.75 4.56 4.65 4np1A1 TYR 58 HB2 -0.09 0.03 -0.15 -0.04 3.06 2.80 4np1A1 TYR 58 HB3 -0.11 -0.03 0.05 -0.04 2.98 2.85 4np1A1 TYR 58 HD2 -0.44 -0.04 -0.15 -0.04 7.15 6.47 4np1A1 TYR 58 HE2 -0.34 0.04 -0.09 -0.04 6.85 6.42 4np1A1 HIS 59 H -1.00 0.56 0.37 -0.55 8.41 7.80 4np1A1 HIS 59 HA -0.65 0.32 1.07 -0.75 4.63 4.62 4np1A1 HIS 59 HB2 -2.49 -0.04 0.08 -0.04 3.26 0.78 4np1A1 HIS 59 HB3 -1.14 0.02 -0.02 -0.04 3.20 2.02 4np1A1 HIS 59 HD2 0.06 0.02 -0.05 -0.04 6.97 6.96 4np1A1 HIS 59 HE1 -0.22 -0.05 -0.16 -0.04 7.75 7.27 4np1A1 TYR 60 H -0.60 0.64 0.36 -0.55 8.29 8.14 4np1A1 TYR 60 HA -0.56 0.31 0.93 -0.75 4.56 4.49 4np1A1 TYR 60 HB2 -0.63 -0.01 -0.12 -0.04 3.06 2.26 4np1A1 TYR 60 HB3 -0.36 -0.10 0.03 -0.04 2.98 2.51 4np1A1 TYR 60 HD2 -0.18 -0.03 -0.12 -0.04 7.15 6.78 4np1A1 TYR 60 HE2 -0.06 0.14 -0.05 -0.04 6.85 6.84 4np1A1 ASP 61 H -0.62 0.71 0.11 -0.55 8.40 8.06 4np1A1 ASP 61 HA -0.31 0.29 0.94 -0.75 4.63 4.78 4np1A1 ASP 61 HB2 -0.01 0.06 -0.04 -0.04 2.71 2.68 4np1A1 ASP 61 HB3 -0.17 -0.12 0.15 -0.04 2.70 2.52 4np1A1 PRO 62 HA -0.59 0.08 0.44 -0.51 4.44 3.87 4np1A1 PRO 62 HB2 -0.04 -0.03 0.10 -0.04 2.28 2.27 4np1A1 PRO 62 HB3 0.03 0.16 0.08 -0.04 2.02 2.24 4np1A1 PRO 62 HG2 0.01 0.20 0.03 -0.04 2.03 2.24 4np1A1 PRO 62 HG3 0.05 -0.08 -0.17 -0.04 2.03 1.79 4np1A1 PRO 62 HD2 -0.06 0.33 0.31 -0.04 3.68 4.21 4np1A1 PRO 62 HD3 -0.21 0.18 0.11 -0.04 3.65 3.68 4np1A1 LYS 63 H -0.09 0.17 -0.07 -0.55 8.42 7.88 4np1A1 LYS 63 HA -0.04 0.09 0.33 -0.75 4.32 3.95 4np1A1 LYS 63 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.92 4np1A1 LYS 63 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.70 4np1A1 LYS 63 HG2 -0.01 0.02 0.07 -0.04 1.46 1.49 4np1A1 LYS 63 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 4np1A1 LYS 63 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 4np1A1 LYS 63 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.54 4np1A1 LYS 63 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.97 4np1A1 LYS 63 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 4np1A1 THR 64 H -0.10 0.03 -0.27 -0.55 8.28 7.39 4np1A1 THR 64 HA -0.03 0.22 0.81 -0.75 4.39 4.63 4np1A1 THR 64 HB -0.02 0.04 0.12 -0.04 4.32 4.42 4np1A1 THR 64 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 4np1A1 GLN 65 H -0.24 0.39 -0.20 -0.55 8.47 7.87 4np1A1 GLN 65 HA -0.26 0.03 0.33 -0.75 4.36 3.71 4np1A1 GLN 65 HB2 -0.01 0.06 -0.46 -0.04 2.15 1.70 4np1A1 GLN 65 HB3 0.04 -0.08 0.13 -0.04 2.02 2.08 4np1A1 GLN 65 HG2 0.18 -0.04 0.08 -0.04 2.40 2.57 4np1A1 GLN 65 HG3 0.04 0.10 -0.01 -0.04 2.39 2.48 4np1A1 GLN 65 HE21 0.07 -0.05 0.00 -0.04 6.97 6.95 4np1A1 GLN 65 HE22 0.14 -0.02 0.02 -0.04 7.69 7.79 4np1A1 ASP 66 H -0.12 -0.11 -0.80 -0.55 8.40 6.82 4np1A1 ASP 66 HA 0.01 0.06 0.42 -0.75 4.63 4.36 4np1A1 ASP 66 HB2 -0.01 0.07 0.02 -0.04 2.71 2.75 4np1A1 ASP 66 HB3 -0.03 -0.10 0.01 -0.04 2.70 2.54 4np1A1 THR 67 H 0.05 0.22 0.24 -0.55 8.28 8.23 4np1A1 THR 67 HA -0.23 0.29 1.03 -0.75 4.39 4.73 4np1A1 THR 67 HB 0.06 -0.08 0.04 -0.04 4.32 4.31 4np1A1 THR 67 HG23 -0.35 -0.01 0.01 -0.04 1.22 0.83 4np1A1 PHE 68 H -0.55 0.55 0.33 -0.55 8.34 8.12 4np1A1 PHE 68 HA -0.02 0.12 0.70 -0.75 4.62 4.67 4np1A1 PHE 68 HB2 -0.04 0.04 0.10 -0.04 3.15 3.21 4np1A1 PHE 68 HB3 -0.07 0.06 -0.07 -0.04 3.06 2.94 4np1A1 PHE 68 HD2 -0.16 0.01 -0.29 -0.04 7.28 6.80 4np1A1 PHE 68 HE2 -0.35 -0.00 -0.17 -0.04 7.38 6.83 4np1A1 PHE 68 HZ -0.44 0.01 -0.11 -0.04 7.32 6.74 4np1A1 TYR 69 H 0.35 0.28 0.24 -0.55 8.29 8.61 4np1A1 TYR 69 HA 0.07 0.29 1.00 -0.75 4.56 5.17 4np1A1 TYR 69 HB2 0.11 0.17 -0.07 -0.04 3.06 3.23 4np1A1 TYR 69 HB3 0.11 0.07 0.02 -0.04 2.98 3.14 4np1A1 TYR 69 HD2 0.12 0.09 -0.07 -0.04 7.15 7.25 4np1A1 TYR 69 HE2 0.12 -0.01 -0.07 -0.04 6.85 6.85 4np1A1 ASP 70 H 0.24 0.53 0.32 -0.55 8.40 8.94 4np1A1 ASP 70 HA 0.24 0.24 0.79 -0.75 4.63 5.14 4np1A1 ASP 70 HB2 0.14 -0.09 -0.08 -0.04 2.71 2.64 4np1A1 ASP 70 HB3 0.24 -0.02 -0.13 -0.04 2.70 2.76 4np1A1 VAL 71 H 0.23 0.43 0.27 -0.55 8.24 8.61 4np1A1 VAL 71 HA 0.17 0.22 0.89 -0.75 4.13 4.66 4np1A1 VAL 71 HB 0.12 -0.05 0.08 -0.04 2.12 2.23 4np1A1 VAL 71 HG13 0.10 0.09 -0.13 -0.04 0.97 0.99 4np1A1 VAL 71 HG23 0.12 -0.04 -0.19 -0.04 0.95 0.80 4np1A1 SER 72 H 0.19 0.63 0.30 -0.55 8.46 9.03 4np1A1 SER 72 HA 0.15 0.31 0.84 -0.75 4.49 5.05 4np1A1 SER 72 HB2 0.12 -0.01 -0.31 -0.04 3.95 3.71 4np1A1 SER 72 HB3 0.22 0.00 -0.68 -0.04 3.93 3.43 4np1A1 GLU 73 H 0.08 0.27 0.19 -0.55 8.60 8.59 4np1A1 GLU 73 HA 0.06 0.23 0.84 -0.75 4.29 4.67 4np1A1 GLU 73 HB2 0.05 -0.01 0.19 -0.04 2.09 2.27 4np1A1 GLU 73 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 4np1A1 GLU 73 HG2 0.03 0.10 0.08 -0.04 2.34 2.51 4np1A1 GLU 73 HG3 0.04 0.02 -0.00 -0.04 2.34 2.35 4np1A1 LEU 74 H 0.06 0.61 0.16 -0.55 8.37 8.66 4np1A1 LEU 74 HA 0.09 0.27 0.84 -0.75 4.35 4.79 4np1A1 LEU 74 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.49 4np1A1 LEU 74 HB3 0.15 -0.06 -0.13 -0.04 1.64 1.55 4np1A1 LEU 74 HG 0.18 0.05 -0.35 -0.04 1.64 1.47 4np1A1 LEU 74 HD13 0.40 -0.01 -0.24 -0.04 0.93 1.03 4np1A1 LEU 74 HD23 0.25 -0.01 -0.35 -0.04 0.89 0.73 4np1A1 GLN 75 H 0.09 0.50 0.37 -0.55 8.47 8.88 4np1A1 GLN 75 HA 0.04 0.13 0.92 -0.75 4.36 4.70 4np1A1 GLN 75 HB2 0.01 0.06 0.02 -0.04 2.15 2.19 4np1A1 GLN 75 HB3 0.01 0.02 0.21 -0.04 2.02 2.21 4np1A1 GLN 75 HG2 -0.02 -0.01 -0.39 -0.04 2.40 1.94 4np1A1 GLN 75 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 4np1A1 GLN 75 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.82 4np1A1 GLN 75 HE22 -0.05 -0.00 -0.12 -0.04 7.69 7.48 4np1A1 GLU 76 H 0.06 0.19 0.12 -0.55 8.60 8.42 4np1A1 GLU 76 HA -0.13 0.13 0.69 -0.75 4.29 4.22 4np1A1 GLU 76 HB2 0.19 -0.02 0.06 -0.04 2.09 2.28 4np1A1 GLU 76 HB3 0.02 0.03 0.17 -0.04 1.99 2.16 4np1A1 GLU 76 HG2 -0.12 -0.02 -0.35 -0.04 2.34 1.80 4np1A1 GLU 76 HG3 -0.40 0.09 -0.17 -0.04 2.34 1.82 4np1A1 GLU 77 H -0.27 0.55 0.40 -0.55 8.60 8.74 4np1A1 GLU 77 HA -0.09 0.09 0.55 -0.75 4.29 4.09 4np1A1 GLU 77 HB2 -0.16 0.02 -0.05 -0.04 2.09 1.86 4np1A1 GLU 77 HB3 -0.11 -0.00 -0.05 -0.04 1.99 1.79 4np1A1 GLU 77 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.17 4np1A1 GLU 77 HG3 -0.06 0.00 0.02 -0.04 2.34 2.26 4np1A1 SER 78 H -0.30 0.27 -0.06 -0.55 8.46 7.83 4np1A1 SER 78 HA -0.09 0.08 0.35 -0.75 4.49 4.07 4np1A1 SER 78 HB2 -0.08 0.13 0.23 -0.04 3.95 4.18 4np1A1 SER 78 HB3 -0.14 -0.08 -0.35 -0.04 3.93 3.32 4np1A1 PRO 79 HA 0.03 -0.03 0.45 -0.51 4.44 4.38 4np1A1 PRO 79 HB2 0.11 0.04 0.14 -0.04 2.28 2.54 4np1A1 PRO 79 HB3 0.20 0.01 0.11 -0.04 2.02 2.30 4np1A1 PRO 79 HG2 0.04 0.06 0.12 -0.04 2.03 2.20 4np1A1 PRO 79 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 4np1A1 PRO 79 HD2 -0.03 0.14 0.19 -0.04 3.68 3.95 4np1A1 PRO 79 HD3 -0.03 0.15 0.18 -0.04 3.65 3.91 4np1A1 GLY 80 H -0.13 0.11 0.17 -0.55 8.43 8.04 4np1A1 GLY 80 HA2 -0.79 -0.06 0.39 -0.51 4.01 3.03 4np1A1 GLY 80 HA3 -0.43 0.22 0.80 -0.51 4.01 4.09 4np1A1 LYS 81 H -0.58 0.77 -0.18 -0.55 8.42 7.87 4np1A1 LYS 81 HA -0.35 0.24 1.08 -0.75 4.32 4.54 4np1A1 LYS 81 HB2 -0.27 0.00 -0.01 -0.04 1.87 1.56 4np1A1 LYS 81 HB3 -0.21 0.00 -0.07 -0.04 1.79 1.48 4np1A1 LYS 81 HG2 -0.15 0.00 -0.13 -0.04 1.46 1.14 4np1A1 LYS 81 HG3 -0.15 -0.03 -0.20 -0.04 1.46 1.04 4np1A1 LYS 81 HD2 -0.08 -0.00 -0.10 -0.04 1.69 1.46 4np1A1 LYS 81 HD3 -0.08 -0.02 -0.11 -0.04 1.68 1.43 4np1A1 LYS 81 HE2 -0.03 0.01 -0.15 -0.04 2.99 2.77 4np1A1 LYS 81 HE3 -0.04 -0.09 -0.14 -0.04 2.99 2.67 4np1A1 TYR 82 H -0.46 0.82 0.40 -0.55 8.29 8.50 4np1A1 TYR 82 HA -0.17 0.19 1.16 -0.75 4.56 4.99 4np1A1 TYR 82 HB2 -1.21 -0.02 -0.06 -0.04 3.06 1.72 4np1A1 TYR 82 HB3 -0.12 -0.00 -0.06 -0.04 2.98 2.76 4np1A1 TYR 82 HD2 -0.39 0.07 -0.34 -0.04 7.15 6.45 4np1A1 TYR 82 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.62 4np1A1 THR 83 H 0.07 0.53 0.37 -0.55 8.28 8.70 4np1A1 THR 83 HA 0.09 0.19 1.11 -0.75 4.39 5.03 4np1A1 THR 83 HB -0.00 0.03 0.20 -0.04 4.32 4.50 4np1A1 THR 83 HG23 -0.01 -0.00 -0.19 -0.04 1.22 0.98 4np1A1 ALA 84 H -0.06 0.93 0.40 -0.55 8.40 9.14 4np1A1 ALA 84 HA 0.00 0.25 0.98 -0.75 4.34 4.82 4np1A1 ALA 84 HB3 -0.69 -0.02 -0.10 -0.04 1.41 0.56 4np1A1 ASN 85 H 0.05 0.35 0.18 -0.55 8.53 8.56 4np1A1 ASN 85 HA 0.07 0.25 1.00 -0.75 4.76 5.32 4np1A1 ASN 85 HB2 0.01 -0.01 0.29 -0.04 2.88 3.13 4np1A1 ASN 85 HB3 -0.02 0.01 0.20 -0.04 2.79 2.93 4np1A1 ASN 85 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.88 4np1A1 ASN 85 HD22 -0.01 0.48 0.31 -0.04 7.74 8.49 4np1A1 PHE 86 H 0.24 0.16 -0.00 -0.55 8.34 8.18 4np1A1 PHE 86 HA 0.13 0.23 0.55 -0.75 4.62 4.78 4np1A1 PHE 86 HB2 0.20 -0.05 -0.14 -0.04 3.15 3.12 4np1A1 PHE 86 HB3 0.32 -0.05 -0.15 -0.04 3.06 3.14 4np1A1 PHE 86 HD2 0.22 0.01 -0.19 -0.04 7.28 7.29 4np1A1 PHE 86 HE2 0.13 0.01 -0.11 -0.04 7.38 7.36 4np1A1 PHE 86 HZ 0.07 0.04 -0.02 -0.04 7.32 7.37 4np1A1 LYS 87 H 0.29 0.29 0.23 -0.55 8.42 8.68 4np1A1 LYS 87 HA 0.10 0.31 0.73 -0.75 4.32 4.71 4np1A1 LYS 87 HB2 0.07 -0.02 0.04 -0.04 1.87 1.92 4np1A1 LYS 87 HB3 0.07 0.00 -0.08 -0.04 1.79 1.74 4np1A1 LYS 87 HG2 0.11 0.20 0.15 -0.04 1.46 1.88 4np1A1 LYS 87 HG3 0.12 -0.09 -0.08 -0.04 1.46 1.36 4np1A1 LYS 87 HD2 0.07 0.01 -0.08 -0.04 1.69 1.64 4np1A1 LYS 87 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.58 4np1A1 LYS 87 HE2 0.04 -0.06 0.01 -0.04 2.99 2.93 4np1A1 LYS 87 HE3 0.06 0.04 0.01 -0.04 2.99 3.05 4np1A1 LYS 88 H 0.18 0.33 0.22 -0.55 8.42 8.59 4np1A1 LYS 88 HA 0.22 0.20 0.78 -0.75 4.32 4.76 4np1A1 LYS 88 HB2 0.17 0.01 0.12 -0.04 1.87 2.13 4np1A1 LYS 88 HB3 0.11 -0.09 0.22 -0.04 1.79 1.99 4np1A1 LYS 88 HG2 0.07 -0.07 -0.05 -0.04 1.46 1.36 4np1A1 LYS 88 HG3 0.15 0.14 0.01 -0.04 1.46 1.71 4np1A1 LYS 88 HD2 0.17 0.03 0.06 -0.04 1.69 1.91 4np1A1 LYS 88 HD3 0.05 -0.02 0.00 -0.04 1.68 1.66 4np1A1 LYS 88 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 4np1A1 LYS 88 HE3 -0.22 -0.01 -0.02 -0.04 2.99 2.69 4np1A1 VAL 89 H 0.20 0.47 0.16 -0.55 8.24 8.52 4np1A1 VAL 89 HA 0.09 0.11 1.01 -0.75 4.13 4.58 4np1A1 VAL 89 HB 0.05 -0.11 -0.29 -0.04 2.12 1.73 4np1A1 VAL 89 HG13 0.10 0.05 -0.43 -0.04 0.97 0.64 4np1A1 VAL 89 HG23 0.11 0.01 -0.30 -0.04 0.95 0.74 4np1A1 GLU 90 H 0.04 0.61 0.19 -0.55 8.60 8.90 4np1A1 GLU 90 HA 0.08 0.15 0.61 -0.75 4.29 4.38 4np1A1 GLU 90 HB2 0.00 -0.21 0.13 -0.04 2.09 1.97 4np1A1 GLU 90 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 4np1A1 GLU 90 HG2 0.04 0.16 -0.04 -0.04 2.34 2.47 4np1A1 GLU 90 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 4np1A1 LYS 91 H -0.09 0.20 0.12 -0.55 8.42 8.09 4np1A1 LYS 91 HA -0.86 0.16 0.31 -0.75 4.32 3.18 4np1A1 LYS 91 HB2 -0.61 -0.01 0.12 -0.04 1.87 1.33 4np1A1 LYS 91 HB3 -0.33 0.03 0.11 -0.04 1.79 1.55 4np1A1 LYS 91 HG2 -0.08 -0.05 -0.06 -0.04 1.46 1.23 4np1A1 LYS 91 HG3 -0.12 0.02 -0.22 -0.04 1.46 1.10 4np1A1 LYS 91 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 4np1A1 LYS 91 HD3 0.04 0.03 -0.00 -0.04 1.68 1.70 4np1A1 LYS 91 HE2 -0.03 0.00 -0.06 -0.04 2.99 2.86 4np1A1 LYS 91 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 4np1A1 ASN 92 H -0.09 -0.07 -0.75 -0.55 8.53 7.07 4np1A1 ASN 92 HA -0.07 0.25 0.80 -0.75 4.76 4.98 4np1A1 ASN 92 HB2 -0.02 0.06 0.09 -0.04 2.88 2.97 4np1A1 ASN 92 HB3 -0.04 0.02 -0.06 -0.04 2.79 2.67 4np1A1 ASN 92 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 4np1A1 ASN 92 HD22 -0.01 0.05 -0.04 -0.04 7.74 7.69 4np1A1 GLY 93 H -0.06 0.53 -0.18 -0.55 8.43 8.17 4np1A1 GLY 93 HA2 0.01 0.08 0.22 -0.51 4.01 3.80 4np1A1 GLY 93 HA3 -0.00 0.19 0.61 -0.51 4.01 4.30 4np1A1 ASN 94 H -0.00 -0.06 -0.24 -0.55 8.53 7.69 4np1A1 ASN 94 HA 0.02 0.11 0.45 -0.75 4.76 4.58 4np1A1 ASN 94 HB2 0.01 -0.16 0.10 -0.04 2.88 2.79 4np1A1 ASN 94 HB3 0.02 0.12 -0.07 -0.04 2.79 2.82 4np1A1 ASN 94 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 4np1A1 ASN 94 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.65 4np1A1 VAL 95 H 0.03 0.13 0.18 -0.55 8.24 8.03 4np1A1 VAL 95 HA 0.06 0.15 0.49 -0.75 4.13 4.07 4np1A1 VAL 95 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 4np1A1 VAL 95 HG13 0.04 -0.01 -0.29 -0.04 0.97 0.67 4np1A1 VAL 95 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 4np1A1 LYS 96 H 0.07 0.68 0.32 -0.55 8.42 8.93 4np1A1 LYS 96 HA 0.03 0.13 0.78 -0.75 4.32 4.51 4np1A1 LYS 96 HB2 0.07 -0.01 -0.06 -0.04 1.87 1.83 4np1A1 LYS 96 HB3 0.04 -0.02 -0.01 -0.04 1.79 1.77 4np1A1 LYS 96 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 4np1A1 LYS 96 HG3 0.06 0.02 -0.21 -0.04 1.46 1.30 4np1A1 LYS 96 HD2 0.09 -0.05 -0.26 -0.04 1.69 1.44 4np1A1 LYS 96 HD3 0.10 0.02 -0.21 -0.04 1.68 1.55 4np1A1 LYS 96 HE2 0.06 0.01 -0.03 -0.04 2.99 3.00 4np1A1 LYS 96 HE3 0.04 0.01 -0.05 -0.04 2.99 2.94 4np1A1 VAL 97 H 0.07 0.37 0.15 -0.55 8.24 8.28 4np1A1 VAL 97 HA 0.03 0.15 0.86 -0.75 4.13 4.42 4np1A1 VAL 97 HB 0.08 -0.16 0.21 -0.04 2.12 2.21 4np1A1 VAL 97 HG13 0.03 0.07 -0.05 -0.04 0.97 0.97 4np1A1 VAL 97 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 4np1A1 ASP 98 H 0.02 0.11 0.04 -0.55 8.40 8.02 4np1A1 ASP 98 HA 0.02 0.01 0.33 -0.75 4.63 4.24 4np1A1 ASP 98 HB2 -0.00 0.03 0.04 -0.04 2.71 2.74 4np1A1 ASP 98 HB3 0.00 -0.01 0.18 -0.04 2.70 2.83 4np1A1 VAL 99 H -0.00 0.03 0.18 -0.55 8.24 7.90 4np1A1 VAL 99 HA -0.09 0.37 0.54 -0.75 4.13 4.19 4np1A1 VAL 99 HB -0.02 -0.10 0.08 -0.04 2.12 2.05 4np1A1 VAL 99 HG13 -0.05 0.00 -0.07 -0.04 0.97 0.80 4np1A1 VAL 99 HG23 0.01 0.02 -0.00 -0.04 0.95 0.93 4np1A1 THR 100 H -0.14 0.39 0.28 -0.55 8.28 8.25 4np1A1 THR 100 HA -0.04 0.14 0.78 -0.75 4.39 4.53 4np1A1 THR 100 HB -0.05 -0.18 -0.07 -0.04 4.32 3.98 4np1A1 THR 100 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 4np1A1 SER 101 H -0.02 0.16 0.14 -0.55 8.46 8.19 4np1A1 SER 101 HA -0.04 0.14 0.41 -0.75 4.49 4.26 4np1A1 SER 101 HB2 -0.02 0.05 -0.00 -0.04 3.95 3.94 4np1A1 SER 101 HB3 -0.03 0.05 0.11 -0.04 3.93 4.02 4np1A1 GLY 102 H 0.02 0.09 -0.04 -0.55 8.43 7.96 4np1A1 GLY 102 HA2 0.13 0.14 0.33 -0.51 4.01 4.10 4np1A1 GLY 102 HA3 0.07 -0.02 0.32 -0.51 4.01 3.86 4np1A1 ASN 103 H 0.01 0.27 -0.91 -0.55 8.53 7.36 4np1A1 ASN 103 HA 0.06 0.26 1.09 -0.75 4.76 5.41 4np1A1 ASN 103 HB2 -0.24 -0.01 0.18 -0.04 2.88 2.77 4np1A1 ASN 103 HB3 -0.92 0.05 0.06 -0.04 2.79 1.94 4np1A1 ASN 103 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.97 4np1A1 ASN 103 HD22 -0.17 0.12 -0.01 -0.04 7.74 7.64 4np1A1 TYR 104 H 0.22 0.72 0.44 -0.55 8.29 9.12 4np1A1 TYR 104 HA 0.27 0.03 0.73 -0.75 4.56 4.83 4np1A1 TYR 104 HB2 0.06 -0.00 0.04 -0.04 3.06 3.12 4np1A1 TYR 104 HB3 -0.01 0.20 -0.03 -0.04 2.98 3.10 4np1A1 TYR 104 HD2 0.02 0.02 -0.43 -0.04 7.15 6.73 4np1A1 TYR 104 HE2 -0.24 -0.04 -0.13 -0.04 6.85 6.40 4np1A1 TYR 105 H 0.23 0.57 0.46 -0.55 8.29 9.00 4np1A1 TYR 105 HA 0.18 0.29 1.04 -0.75 4.56 5.32 4np1A1 TYR 105 HB2 0.06 0.02 -0.06 -0.04 3.06 3.04 4np1A1 TYR 105 HB3 0.06 -0.04 -0.02 -0.04 2.98 2.94 4np1A1 TYR 105 HD2 0.16 0.03 -0.27 -0.04 7.15 7.03 4np1A1 TYR 105 HE2 0.03 -0.02 -0.23 -0.04 6.85 6.59 4np1A1 THR 106 H 0.35 0.57 0.42 -0.55 8.28 9.07 4np1A1 THR 106 HA 0.23 0.21 1.14 -0.75 4.39 5.21 4np1A1 THR 106 HB 0.13 0.13 0.17 -0.04 4.32 4.71 4np1A1 THR 106 HG23 0.32 -0.03 -0.12 -0.04 1.22 1.34 4np1A1 PHE 107 H -0.02 0.52 0.36 -0.55 8.34 8.65 4np1A1 PHE 107 HA 0.10 0.33 0.96 -0.75 4.62 5.25 4np1A1 PHE 107 HB2 0.08 0.04 0.05 -0.04 3.15 3.28 4np1A1 PHE 107 HB3 0.20 -0.05 -0.16 -0.04 3.06 3.02 4np1A1 PHE 107 HD2 0.18 -0.00 -0.33 -0.04 7.28 7.09 4np1A1 PHE 107 HE2 0.07 -0.01 -0.24 -0.04 7.38 7.16 4np1A1 PHE 107 HZ 0.14 0.01 -0.20 -0.04 7.32 7.22 4np1A1 THR 108 H 0.24 0.54 0.39 -0.55 8.28 8.90 4np1A1 THR 108 HA -0.13 0.42 1.12 -0.75 4.39 5.05 4np1A1 THR 108 HB 0.14 -0.11 0.02 -0.04 4.32 4.32 4np1A1 THR 108 HG23 -0.03 0.01 -0.60 -0.04 1.22 0.55 4np1A1 VAL 109 H -0.23 0.75 0.29 -0.55 8.24 8.50 4np1A1 VAL 109 HA -0.08 0.08 0.76 -0.75 4.13 4.13 4np1A1 VAL 109 HB -0.92 -0.06 0.23 -0.04 2.12 1.33 4np1A1 VAL 109 HG13 -0.30 -0.03 -0.13 -0.04 0.97 0.47 4np1A1 VAL 109 HG23 -0.51 0.04 -0.03 -0.04 0.95 0.41 4np1A1 MET 110 H 0.06 0.53 0.36 -0.55 8.47 8.88 4np1A1 MET 110 HA 0.03 0.24 0.56 -0.75 4.52 4.60 4np1A1 MET 110 HB2 0.15 0.03 0.00 -0.04 2.15 2.29 4np1A1 MET 110 HB3 0.12 0.01 -0.00 -0.04 2.03 2.11 4np1A1 MET 110 HG2 0.10 0.10 -0.10 -0.04 2.63 2.70 4np1A1 MET 110 HG3 0.11 -0.07 -0.27 -0.04 2.56 2.29 4np1A1 MET 110 HE3 0.14 0.01 -0.05 -0.04 2.10 2.16 4np1A1 TYR 111 H 0.08 0.25 0.04 -0.55 8.29 8.12 4np1A1 TYR 111 HA 0.06 0.11 0.53 -0.75 4.56 4.51 4np1A1 TYR 111 HB2 0.03 0.20 -0.11 -0.04 3.06 3.15 4np1A1 TYR 111 HB3 0.03 -0.10 -0.04 -0.04 2.98 2.83 4np1A1 TYR 111 HD2 0.04 -0.01 -0.20 -0.04 7.15 6.94 4np1A1 TYR 111 HE2 0.05 -0.04 -0.20 -0.04 6.85 6.62 4np1A1 ALA 112 H -0.60 0.29 0.14 -0.55 8.40 7.68 4np1A1 ALA 112 HA -0.10 0.22 0.99 -0.75 4.34 4.70 4np1A1 ALA 112 HB3 0.20 0.02 -0.02 -0.04 1.41 1.57 4np1A1 ASP 113 H 0.15 0.58 0.30 -0.55 8.40 8.88 4np1A1 ASP 113 HA 0.02 0.23 0.83 -0.75 4.63 4.95 4np1A1 ASP 113 HB2 0.25 0.03 0.21 -0.04 2.71 3.15 4np1A1 ASP 113 HB3 0.16 -0.51 0.32 -0.04 2.70 2.63 4np1A1 ASP 114 H 0.10 0.11 0.23 -0.55 8.40 8.29 4np1A1 ASP 114 HA 0.06 0.21 0.59 -0.75 4.63 4.75 4np1A1 ASP 114 HB2 0.05 -0.07 0.16 -0.04 2.71 2.81 4np1A1 ASP 114 HB3 0.01 0.05 0.02 -0.04 2.70 2.75 4np1A1 SER 115 H 0.16 -0.13 0.08 -0.55 8.46 8.02 4np1A1 SER 115 HA 0.02 0.29 1.00 -0.75 4.49 5.05 4np1A1 SER 115 HB2 0.05 0.01 0.15 -0.04 3.95 4.13 4np1A1 SER 115 HB3 0.04 0.05 -0.09 -0.04 3.93 3.89 4np1A1 SER 116 H 0.38 0.05 0.00 -0.55 8.46 8.35 4np1A1 SER 116 HA 0.52 0.21 0.62 -0.75 4.49 5.08 4np1A1 SER 116 HB2 0.20 0.19 0.21 -0.04 3.95 4.50 4np1A1 SER 116 HB3 0.20 0.02 -0.27 -0.04 3.93 3.84 4np1A1 ALA 117 H 0.09 0.62 0.28 -0.55 8.40 8.84 4np1A1 ALA 117 HA 0.14 0.24 0.66 -0.75 4.34 4.62 4np1A1 ALA 117 HB3 -0.43 0.00 -0.03 -0.04 1.41 0.91 4np1A1 LEU 118 H 0.11 0.57 0.32 -0.55 8.37 8.82 4np1A1 LEU 118 HA 0.13 0.33 1.00 -0.75 4.35 5.05 4np1A1 LEU 118 HB2 0.11 -0.02 -0.02 -0.04 1.64 1.67 4np1A1 LEU 118 HB3 0.19 -0.07 0.11 -0.04 1.64 1.82 4np1A1 LEU 118 HG 0.21 -0.01 -0.29 -0.04 1.64 1.51 4np1A1 LEU 118 HD13 0.25 0.06 -0.08 -0.04 0.93 1.13 4np1A1 LEU 118 HD23 0.09 0.01 -0.25 -0.04 0.89 0.70 4np1A1 ILE 119 H 0.12 0.55 0.32 -0.55 8.25 8.70 4np1A1 ILE 119 HA 0.13 0.25 1.33 -0.75 4.18 5.13 4np1A1 ILE 119 HB 0.16 0.07 -0.00 -0.04 1.89 2.07 4np1A1 ILE 119 HG12 -0.00 -0.00 -0.05 -0.04 1.49 1.39 4np1A1 ILE 119 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.01 4np1A1 ILE 119 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.67 4np1A1 ILE 119 HD13 -0.12 0.01 -0.20 -0.04 0.88 0.52 4np1A1 HIS 120 H 0.22 0.55 0.42 -0.55 8.41 9.05 4np1A1 HIS 120 HA -0.08 0.26 1.20 -0.75 4.63 5.25 4np1A1 HIS 120 HB2 0.13 0.02 0.06 -0.04 3.26 3.43 4np1A1 HIS 120 HB3 0.06 -0.05 0.17 -0.04 3.20 3.34 4np1A1 HIS 120 HD2 -1.33 0.00 0.01 -0.04 6.97 5.61 4np1A1 HIS 120 HE1 -0.02 0.11 -0.15 -0.04 7.75 7.64 4np1A1 THR 121 H -0.59 0.84 0.45 -0.55 8.28 8.42 4np1A1 THR 121 HA -0.06 0.33 1.30 -0.75 4.39 5.21 4np1A1 THR 121 HB -0.20 -0.02 -0.02 -0.04 4.32 4.05 4np1A1 THR 121 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.03 4np1A1 CYS 122 H 0.04 0.71 0.36 -0.55 8.50 9.06 4np1A1 CYS 122 HA -0.19 0.29 0.96 -0.75 4.58 4.87 4np1A1 CYS 122 HB2 0.08 0.01 -0.03 -0.04 2.97 2.99 4np1A1 CYS 122 HB3 0.14 -0.03 0.17 -0.04 2.97 3.21 4np1A1 LEU 123 H -0.20 0.33 0.11 -0.55 8.37 8.06 4np1A1 LEU 123 HA 0.00 0.12 0.96 -0.75 4.35 4.67 4np1A1 LEU 123 HB2 -0.13 -0.05 -0.02 -0.04 1.64 1.40 4np1A1 LEU 123 HB3 -0.14 0.06 0.08 -0.04 1.64 1.59 4np1A1 LEU 123 HG -0.05 0.01 -0.35 -0.04 1.64 1.21 4np1A1 LEU 123 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 4np1A1 LEU 123 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.61 4np1A1 HIS 124 H 0.01 0.72 0.43 -0.55 8.41 9.02 4np1A1 HIS 124 HA -0.08 0.29 0.83 -0.75 4.63 4.92 4np1A1 HIS 124 HB2 -0.75 0.06 0.11 -0.04 3.26 2.64 4np1A1 HIS 124 HB3 -0.18 -0.23 -0.07 -0.04 3.20 2.68 4np1A1 HIS 124 HD2 -0.04 -0.08 -0.22 -0.04 6.97 6.59 4np1A1 HIS 124 HE1 0.07 -0.01 -0.09 -0.04 7.75 7.68 4np1A1 LYS 125 H 0.05 0.48 0.05 -0.55 8.42 8.45 4np1A1 LYS 125 HA 0.16 0.06 0.85 -0.75 4.32 4.63 4np1A1 LYS 125 HB2 0.05 0.03 0.02 -0.04 1.87 1.93 4np1A1 LYS 125 HB3 0.07 0.02 -0.05 -0.04 1.79 1.79 4np1A1 LYS 125 HG2 0.43 0.07 -0.04 -0.04 1.46 1.88 4np1A1 LYS 125 HG3 0.11 -0.01 -0.12 -0.04 1.46 1.40 4np1A1 LYS 125 HD2 0.12 -0.00 -0.05 -0.04 1.69 1.72 4np1A1 LYS 125 HD3 0.35 -0.01 -0.04 -0.04 1.68 1.94 4np1A1 LYS 125 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 4np1A1 LYS 125 HE3 0.02 0.02 -0.07 -0.04 2.99 2.91 4np1A1 GLY 126 H 0.07 0.08 -0.25 -0.55 8.43 7.78 4np1A1 GLY 126 HA2 0.04 -0.10 0.27 -0.51 4.01 3.71 4np1A1 GLY 126 HA3 0.04 0.11 0.39 -0.51 4.01 4.03 4np1A1 ASN 127 H 0.10 0.40 0.04 -0.55 8.53 8.53 4np1A1 ASN 127 HA 0.14 -0.01 0.27 -0.75 4.76 4.41 4np1A1 ASN 127 HB2 0.07 0.02 0.07 -0.04 2.88 3.00 4np1A1 ASN 127 HB3 0.10 -0.03 0.02 -0.04 2.79 2.84 4np1A1 ASN 127 HD21 0.03 0.02 -0.13 -0.04 7.03 6.92 4np1A1 ASN 127 HD22 0.05 -0.09 -0.08 -0.04 7.74 7.59 4np1A1 LYS 128 H 0.13 0.07 -0.20 -0.55 8.42 7.86 4np1A1 LYS 128 HA 0.08 -0.04 0.44 -0.75 4.32 4.04 4np1A1 LYS 128 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 4np1A1 LYS 128 HB3 0.04 0.36 -0.07 -0.04 1.79 2.09 4np1A1 LYS 128 HG2 0.03 0.23 -0.18 -0.04 1.46 1.50 4np1A1 LYS 128 HG3 0.02 -0.11 -0.07 -0.04 1.46 1.26 4np1A1 LYS 128 HD2 0.01 0.04 -0.06 -0.04 1.69 1.64 4np1A1 LYS 128 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 4np1A1 LYS 128 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 4np1A1 LYS 128 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.87 4np1A1 ASP 129 H 0.09 0.09 0.11 -0.55 8.40 8.15 4np1A1 ASP 129 HA -0.15 0.05 0.43 -0.75 4.63 4.20 4np1A1 ASP 129 HB2 0.02 0.07 0.15 -0.04 2.71 2.92 4np1A1 ASP 129 HB3 -0.03 -0.06 -0.05 -0.04 2.70 2.52 4np1A1 LEU 130 H -0.20 0.44 0.37 -0.55 8.37 8.43 4np1A1 LEU 130 HA -0.05 0.19 0.85 -0.75 4.35 4.58 4np1A1 LEU 130 HB2 -0.11 0.21 0.12 -0.04 1.64 1.82 4np1A1 LEU 130 HB3 -0.09 -0.07 0.14 -0.04 1.64 1.59 4np1A1 LEU 130 HG -0.04 0.00 0.07 -0.04 1.64 1.63 4np1A1 LEU 130 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 4np1A1 LEU 130 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.72 4np1A1 GLY 131 H -0.10 -0.09 -0.13 -0.55 8.43 7.56 4np1A1 GLY 131 HA2 -0.04 0.24 0.29 -0.51 4.01 3.99 4np1A1 GLY 131 HA3 -0.06 0.22 0.77 -0.51 4.01 4.43 4np1A1 ASP 132 H -0.03 0.22 0.24 -0.55 8.40 8.29 4np1A1 ASP 132 HA -0.11 0.15 0.70 -0.75 4.63 4.61 4np1A1 ASP 132 HB2 0.02 0.01 0.23 -0.04 2.71 2.93 4np1A1 ASP 132 HB3 -0.10 0.02 0.03 -0.04 2.70 2.60 4np1A1 LEU 133 H -0.41 0.52 0.45 -0.55 8.37 8.38 4np1A1 LEU 133 HA -0.08 0.27 0.99 -0.75 4.35 4.77 4np1A1 LEU 133 HB2 -0.14 0.08 -0.13 -0.04 1.64 1.41 4np1A1 LEU 133 HB3 -0.17 -0.09 0.06 -0.04 1.64 1.40 4np1A1 LEU 133 HG -0.00 0.03 -0.03 -0.04 1.64 1.59 4np1A1 LEU 133 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.69 4np1A1 LEU 133 HD23 -0.06 -0.02 -0.27 -0.04 0.89 0.51 4np1A1 TYR 134 H 0.06 0.61 0.36 -0.55 8.29 8.77 4np1A1 TYR 134 HA 0.09 0.29 1.13 -0.75 4.56 5.31 4np1A1 TYR 134 HB2 -0.19 -0.02 0.20 -0.04 3.06 3.01 4np1A1 TYR 134 HB3 0.23 0.01 0.01 -0.04 2.98 3.18 4np1A1 TYR 134 HD2 0.09 0.07 -0.03 -0.04 7.15 7.23 4np1A1 TYR 134 HE2 0.08 0.00 -0.04 -0.04 6.85 6.85 4np1A1 ALA 135 H 0.22 0.58 0.31 -0.55 8.40 8.97 4np1A1 ALA 135 HA 0.31 0.29 1.29 -0.75 4.34 5.48 4np1A1 ALA 135 HB3 0.08 -0.01 -0.09 -0.04 1.41 1.35 4np1A1 VAL 136 H 0.29 0.80 0.38 -0.55 8.24 9.17 4np1A1 VAL 136 HA 0.15 0.22 1.08 -0.75 4.13 4.83 4np1A1 VAL 136 HB 0.22 -0.08 0.24 -0.04 2.12 2.46 4np1A1 VAL 136 HG13 0.14 -0.00 -0.03 -0.04 0.97 1.04 4np1A1 VAL 136 HG23 0.19 -0.00 -0.08 -0.04 0.95 1.02 4np1A1 LEU 137 H 0.04 0.58 0.27 -0.55 8.37 8.72 4np1A1 LEU 137 HA 0.16 0.44 1.06 -0.75 4.35 5.26 4np1A1 LEU 137 HB2 -0.45 -0.12 -0.06 -0.04 1.64 0.96 4np1A1 LEU 137 HB3 0.07 0.00 -0.00 -0.04 1.64 1.67 4np1A1 LEU 137 HG -0.14 -0.02 -0.26 -0.04 1.64 1.17 4np1A1 LEU 137 HD13 -0.56 -0.00 -0.19 -0.04 0.93 0.13 4np1A1 LEU 137 HD23 0.00 0.01 -0.39 -0.04 0.89 0.48 4np1A1 ASN 138 H 0.44 0.47 0.32 -0.55 8.53 9.22 4np1A1 ASN 138 HA 0.48 0.16 0.70 -0.75 4.76 5.35 4np1A1 ASN 138 HB2 0.19 0.02 -0.19 -0.04 2.88 2.86 4np1A1 ASN 138 HB3 0.18 0.13 0.01 -0.04 2.79 3.07 4np1A1 ASN 138 HD21 0.11 -0.12 0.06 -0.04 7.03 7.04 4np1A1 ASN 138 HD22 0.15 -0.05 0.12 -0.04 7.74 7.92 4np1A1 ARG 139 H 0.12 0.40 0.17 -0.55 8.46 8.61 4np1A1 ARG 139 HA -0.23 0.26 0.68 -0.75 4.34 4.30 4np1A1 ARG 139 HB2 -0.17 -0.03 0.16 -0.04 1.90 1.82 4np1A1 ARG 139 HB3 -0.36 0.04 0.21 -0.04 1.80 1.64 4np1A1 ARG 139 HG2 -1.47 -0.13 -0.15 -0.04 1.67 -0.13 4np1A1 ARG 139 HG3 -0.39 -0.02 0.05 -0.04 1.67 1.26 4np1A1 ARG 139 HD2 -0.86 0.07 -0.04 -0.04 3.22 2.35 4np1A1 ARG 139 HD3 -0.56 -0.01 0.07 -0.04 3.22 2.68 4np1A1 ASN 140 H 0.09 0.11 -0.30 -0.55 8.53 7.89 4np1A1 ASN 140 HA -0.07 0.20 0.91 -0.75 4.76 5.05 4np1A1 ASN 140 HB2 -0.02 0.05 -0.02 -0.04 2.88 2.84 4np1A1 ASN 140 HB3 -0.02 -0.06 0.13 -0.04 2.79 2.80 4np1A1 ASN 140 HD21 -0.07 0.03 0.02 -0.04 7.03 6.97 4np1A1 ASN 140 HD22 -0.05 0.08 0.02 -0.04 7.74 7.75 4np1A1 LYS 141 H -0.71 0.20 0.06 -0.55 8.42 7.42 4np1A1 LYS 141 HA -0.33 0.12 0.28 -0.75 4.32 3.63 4np1A1 LYS 141 HB2 -0.80 0.05 0.06 -0.04 1.87 1.13 4np1A1 LYS 141 HB3 -2.14 -0.02 0.06 -0.04 1.79 -0.34 4np1A1 LYS 141 HG2 -0.33 -0.04 -0.20 -0.04 1.46 0.86 4np1A1 LYS 141 HG3 -0.23 0.06 -0.16 -0.04 1.46 1.10 4np1A1 LYS 141 HD2 -0.55 -0.02 -0.05 -0.04 1.69 1.03 4np1A1 LYS 141 HD3 -0.45 -0.03 -0.01 -0.04 1.68 1.16 4np1A1 LYS 141 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.86 4np1A1 LYS 141 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.78 4np1A1 ASP 142 H -0.15 -0.05 -0.49 -0.55 8.40 7.17 4np1A1 ASP 142 HA -0.05 0.27 0.85 -0.75 4.63 4.94 4np1A1 ASP 142 HB2 -0.07 -0.05 -0.01 -0.04 2.71 2.53 4np1A1 ASP 142 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 4np1A1 THR 143 H -0.02 0.24 -0.12 -0.55 8.28 7.82 4np1A1 THR 143 HA 0.00 0.09 0.67 -0.75 4.39 4.40 4np1A1 THR 143 HB 0.02 0.04 0.07 -0.04 4.32 4.41 4np1A1 THR 143 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.16 4np1A1 ASN 144 H 0.01 0.09 0.18 -0.55 8.53 8.26 4np1A1 ASN 144 HA 0.06 0.09 0.51 -0.75 4.76 4.66 4np1A1 ASN 144 HB2 0.00 -0.02 0.01 -0.04 2.88 2.84 4np1A1 ASN 144 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 4np1A1 ASN 144 HD21 0.01 0.04 0.05 -0.04 7.03 7.08 4np1A1 ASN 144 HD22 0.01 -0.05 0.07 -0.04 7.74 7.72 4np1A1 ALA 145 H 0.06 0.11 0.08 -0.55 8.40 8.11 4np1A1 ALA 145 HA -0.00 0.01 0.36 -0.75 4.34 3.95 4np1A1 ALA 145 HB3 -0.21 0.00 0.04 -0.04 1.41 1.21 4np1A1 GLY 146 H -0.04 0.04 0.17 -0.55 8.43 8.05 4np1A1 GLY 146 HA2 -0.07 0.22 0.52 -0.51 4.01 4.18 4np1A1 GLY 146 HA3 -0.04 -0.03 0.37 -0.51 4.01 3.80 4np1A1 ASP 147 H -0.07 0.21 0.15 -0.55 8.40 8.14 4np1A1 ASP 147 HA -0.14 0.13 0.35 -0.75 4.63 4.22 4np1A1 ASP 147 HB2 -0.06 -0.04 0.12 -0.04 2.71 2.70 4np1A1 ASP 147 HB3 -0.07 0.06 -0.03 -0.04 2.70 2.62 4np1A1 LYS 148 H -0.09 0.05 -0.20 -0.55 8.42 7.63 4np1A1 LYS 148 HA -0.18 0.17 0.47 -0.75 4.32 4.03 4np1A1 LYS 148 HB2 -0.02 -0.08 0.05 -0.04 1.87 1.77 4np1A1 LYS 148 HB3 -0.18 0.07 -0.10 -0.04 1.79 1.54 4np1A1 LYS 148 HG2 0.02 0.09 0.00 -0.04 1.46 1.53 4np1A1 LYS 148 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 4np1A1 LYS 148 HD2 0.11 -0.06 0.00 -0.04 1.69 1.70 4np1A1 LYS 148 HD3 0.14 0.06 -0.00 -0.04 1.68 1.84 4np1A1 LYS 148 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 4np1A1 LYS 148 HE3 0.05 0.07 0.00 -0.04 2.99 3.06 4np1A1 VAL 149 H -0.19 0.08 -0.19 -0.55 8.24 7.38 4np1A1 VAL 149 HA -0.59 0.11 0.32 -0.75 4.13 3.22 4np1A1 VAL 149 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 4np1A1 VAL 149 HG13 -0.14 0.04 -0.04 -0.04 0.97 0.78 4np1A1 VAL 149 HG23 0.01 0.03 -0.14 -0.04 0.95 0.81 4np1A1 LYS 150 H -0.29 0.44 -0.29 -0.55 8.42 7.73 4np1A1 LYS 150 HA -0.37 0.02 0.35 -0.75 4.32 3.56 4np1A1 LYS 150 HB2 -0.28 0.09 -0.02 -0.04 1.87 1.62 4np1A1 LYS 150 HB3 -0.38 -0.03 -0.01 -0.04 1.79 1.33 4np1A1 LYS 150 HG2 -0.89 -0.12 -0.10 -0.04 1.46 0.31 4np1A1 LYS 150 HG3 -0.42 0.32 -0.24 -0.04 1.46 1.07 4np1A1 LYS 150 HD2 -0.76 -0.06 -0.05 -0.04 1.69 0.78 4np1A1 LYS 150 HD3 -1.18 -0.01 -0.07 -0.04 1.68 0.37 4np1A1 LYS 150 HE2 -0.24 -0.01 -0.07 -0.04 2.99 2.63 4np1A1 LYS 150 HE3 -0.27 0.15 -0.13 -0.04 2.99 2.70 4np1A1 GLY 151 H -0.22 0.35 -0.39 -0.55 8.43 7.62 4np1A1 GLY 151 HA2 -0.11 0.05 0.51 -0.51 4.01 3.96 4np1A1 GLY 151 HA3 -0.13 0.09 0.31 -0.51 4.01 3.76 4np1A1 ALA 152 H -0.27 0.37 -0.23 -0.55 8.40 7.73 4np1A1 ALA 152 HA -0.07 0.05 0.33 -0.75 4.34 3.89 4np1A1 ALA 152 HB3 -0.21 0.06 0.05 -0.04 1.41 1.28 4np1A1 VAL 153 H -0.13 0.31 -0.32 -0.55 8.24 7.55 4np1A1 VAL 153 HA -0.00 0.04 0.30 -0.75 4.13 3.71 4np1A1 VAL 153 HB -0.09 0.12 0.09 -0.04 2.12 2.20 4np1A1 VAL 153 HG13 0.04 -0.00 -0.35 -0.04 0.97 0.62 4np1A1 VAL 153 HG23 -0.11 0.05 -0.10 -0.04 0.95 0.74 4np1A1 THR 154 H -0.06 0.45 -0.18 -0.55 8.28 7.94 4np1A1 THR 154 HA -0.01 0.15 0.40 -0.75 4.39 4.17 4np1A1 THR 154 HB -0.05 0.18 0.22 -0.04 4.32 4.63 4np1A1 THR 154 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 4np1A1 ALA 155 H -0.04 0.60 -0.18 -0.55 8.40 8.23 4np1A1 ALA 155 HA -0.01 0.00 0.41 -0.75 4.34 3.99 4np1A1 ALA 155 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 4np1A1 ALA 156 H -0.01 0.40 -0.62 -0.55 8.40 7.62 4np1A1 ALA 156 HA 0.00 0.12 0.73 -0.75 4.34 4.44 4np1A1 ALA 156 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 4np1A1 SER 157 H -0.01 0.54 -0.35 -0.55 8.46 8.09 4np1A1 SER 157 HA -0.01 0.06 0.32 -0.75 4.49 4.11 4np1A1 SER 157 HB2 -0.01 0.22 0.11 -0.04 3.95 4.23 4np1A1 SER 157 HB3 -0.01 -0.08 0.21 -0.04 3.93 4.02 4np1A1 LEU 158 H -0.02 0.30 -0.14 -0.55 8.37 7.96 4np1A1 LEU 158 HA -0.02 0.18 0.72 -0.75 4.35 4.48 4np1A1 LEU 158 HB2 0.08 -0.05 -0.23 -0.04 1.64 1.40 4np1A1 LEU 158 HB3 0.06 -0.08 -0.03 -0.04 1.64 1.56 4np1A1 LEU 158 HG -0.17 0.09 -0.26 -0.04 1.64 1.25 4np1A1 LEU 158 HD13 -0.40 -0.03 -0.09 -0.04 0.93 0.37 4np1A1 LEU 158 HD23 -0.35 0.02 -0.14 -0.04 0.89 0.37 4np1A1 LYS 159 H 0.09 0.26 0.06 -0.55 8.42 8.27 4np1A1 LYS 159 HA 0.07 0.17 0.80 -0.75 4.32 4.61 4np1A1 LYS 159 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 4np1A1 LYS 159 HB3 0.06 -0.14 -0.00 -0.04 1.79 1.67 4np1A1 LYS 159 HG2 0.03 0.10 -0.08 -0.04 1.46 1.48 4np1A1 LYS 159 HG3 0.02 0.08 -0.08 -0.04 1.46 1.44 4np1A1 LYS 159 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 4np1A1 LYS 159 HD3 0.04 -0.13 -0.01 -0.04 1.68 1.53 4np1A1 LYS 159 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 4np1A1 LYS 159 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 4np1A1 PHE 160 H 0.17 0.25 0.08 -0.55 8.34 8.29 4np1A1 PHE 160 HA -0.04 0.10 0.37 -0.75 4.62 4.30 4np1A1 PHE 160 HB2 -0.18 0.03 0.08 -0.04 3.15 3.03 4np1A1 PHE 160 HB3 -0.09 0.04 -0.00 -0.04 3.06 2.97 4np1A1 PHE 160 HD2 -0.43 0.02 -0.10 -0.04 7.28 6.73 4np1A1 PHE 160 HE2 -0.28 0.00 -0.06 -0.04 7.38 7.00 4np1A1 PHE 160 HZ -0.11 -0.04 -0.04 -0.04 7.32 7.09 4np1A1 SER 161 H 0.11 0.04 -0.26 -0.55 8.46 7.81 4np1A1 SER 161 HA 0.04 0.13 0.47 -0.75 4.49 4.38 4np1A1 SER 161 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 4np1A1 SER 161 HB3 0.05 0.01 0.08 -0.04 3.93 4.02 4np1A1 ASP 162 H 0.08 0.27 -0.51 -0.55 8.40 7.69 4np1A1 ASP 162 HA -0.04 0.12 0.55 -0.75 4.63 4.51 4np1A1 ASP 162 HB2 0.02 0.18 0.11 -0.04 2.71 2.98 4np1A1 ASP 162 HB3 -0.07 -0.01 0.09 -0.04 2.70 2.66 4np1A1 PHE 163 H 0.06 0.19 -0.45 -0.55 8.34 7.59 4np1A1 PHE 163 HA -0.28 0.19 0.62 -0.75 4.62 4.41 4np1A1 PHE 163 HB2 -0.99 0.24 0.14 -0.04 3.15 2.50 4np1A1 PHE 163 HB3 -0.59 -0.10 -0.10 -0.04 3.06 2.23 4np1A1 PHE 163 HD2 -0.20 -0.00 -0.23 -0.04 7.28 6.81 4np1A1 PHE 163 HE2 0.01 -0.04 -0.34 -0.04 7.38 6.97 4np1A1 PHE 163 HZ 0.01 0.00 -0.19 -0.04 7.32 7.10 4np1A1 ILE 164 H -0.49 0.68 0.45 -0.55 8.25 8.34 4np1A1 ILE 164 HA -0.19 0.18 0.95 -0.75 4.18 4.37 4np1A1 ILE 164 HB -0.98 -0.06 0.17 -0.04 1.89 0.98 4np1A1 ILE 164 HG12 -0.15 -0.01 0.01 -0.04 1.49 1.30 4np1A1 ILE 164 HG13 -0.23 0.11 -0.24 -0.04 1.21 0.81 4np1A1 ILE 164 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.62 4np1A1 ILE 164 HD13 -0.20 -0.01 0.04 -0.04 0.88 0.67 4np1A1 SER 165 H -0.07 0.18 0.20 -0.55 8.46 8.23 4np1A1 SER 165 HA 0.03 0.27 1.02 -0.75 4.49 5.05 4np1A1 SER 165 HB2 0.03 0.03 0.12 -0.04 3.95 4.08 4np1A1 SER 165 HB3 0.01 0.02 0.21 -0.04 3.93 4.12 4np1A1 THR 166 H 0.14 0.60 0.24 -0.55 8.28 8.71 4np1A1 THR 166 HA 0.15 0.15 0.60 -0.75 4.39 4.54 4np1A1 THR 166 HB 0.19 0.05 0.21 -0.04 4.32 4.73 4np1A1 THR 166 HG23 0.34 -0.00 -0.15 -0.04 1.22 1.37 4np1A1 LYS 167 H 0.09 0.05 -0.25 -0.55 8.42 7.76 4np1A1 LYS 167 HA 0.08 0.10 0.38 -0.75 4.32 4.13 4np1A1 LYS 167 HB2 0.06 0.02 0.12 -0.04 1.87 2.02 4np1A1 LYS 167 HB3 0.05 -0.08 0.10 -0.04 1.79 1.81 4np1A1 LYS 167 HG2 0.03 -0.02 -0.08 -0.04 1.46 1.35 4np1A1 LYS 167 HG3 0.04 0.02 -0.03 -0.04 1.46 1.45 4np1A1 LYS 167 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.67 4np1A1 LYS 167 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 4np1A1 LYS 167 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 4np1A1 LYS 167 HE3 0.02 0.08 -0.10 -0.04 2.99 2.96 4np1A1 ASP 168 H 0.05 0.16 -0.11 -0.55 8.40 7.94 4np1A1 ASP 168 HA 0.05 0.16 0.94 -0.75 4.63 5.03 4np1A1 ASP 168 HB2 0.03 0.03 0.22 -0.04 2.71 2.96 4np1A1 ASP 168 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 4np1A1 ASN 169 H 0.08 0.46 -0.42 -0.55 8.53 8.10 4np1A1 ASN 169 HA 0.06 0.13 0.66 -0.75 4.76 4.85 4np1A1 ASN 169 HB2 0.10 0.49 0.08 -0.04 2.88 3.51 4np1A1 ASN 169 HB3 0.09 -0.08 -0.12 -0.04 2.79 2.64 4np1A1 ASN 169 HD21 0.11 -0.09 -0.02 -0.04 7.03 6.99 4np1A1 ASN 169 HD22 0.08 -0.01 -0.12 -0.04 7.74 7.65 4np1A1 LYS 170 H 0.06 0.07 -0.01 -0.55 8.42 7.99 4np1A1 LYS 170 HA 0.06 0.02 0.29 -0.75 4.32 3.93 4np1A1 LYS 170 HB2 0.05 0.27 -0.19 -0.04 1.87 1.96 4np1A1 LYS 170 HB3 0.07 -0.01 0.22 -0.04 1.79 2.03 4np1A1 LYS 170 HG2 0.04 -0.04 -0.07 -0.04 1.46 1.34 4np1A1 LYS 170 HG3 0.04 0.02 -0.16 -0.04 1.46 1.31 4np1A1 LYS 170 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 4np1A1 LYS 170 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 4np1A1 LYS 170 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 4np1A1 LYS 170 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 4np1A1 CYS 171 H 0.08 0.02 -0.06 -0.55 8.50 8.00 4np1A1 CYS 171 HA 0.14 0.11 0.29 -0.75 4.58 4.36 4np1A1 CYS 171 HB2 0.13 -0.01 0.00 -0.04 2.97 3.06 4np1A1 CYS 171 HB3 -0.50 -0.05 -0.04 -0.04 2.97 2.34 4np1A1 GLU 172 H -0.64 0.30 0.13 -0.55 8.60 7.84 4np1A1 GLU 172 HA -0.16 0.09 0.65 -0.75 4.29 4.12 4np1A1 GLU 172 HB2 -0.57 0.06 -0.09 -0.04 2.09 1.46 4np1A1 GLU 172 HB3 -0.56 -0.03 -0.10 -0.04 1.99 1.26 4np1A1 GLU 172 HG2 -0.12 -0.02 -0.03 -0.04 2.34 2.13 4np1A1 GLU 172 HG3 -0.10 -0.05 0.09 -0.04 2.34 2.23 4np1A1 TYR 173 H 0.03 0.22 0.13 -0.55 8.29 8.12 4np1A1 TYR 173 HA -0.61 0.22 0.83 -0.75 4.56 4.24 4np1A1 TYR 173 HB2 -0.03 -0.02 -0.05 -0.04 3.06 2.93 4np1A1 TYR 173 HB3 -0.27 -0.03 -0.09 -0.04 2.98 2.56 4np1A1 TYR 173 HD2 -0.04 -0.01 -0.19 -0.04 7.15 6.87 4np1A1 TYR 173 HE2 0.08 0.11 -0.20 -0.04 6.85 6.80 4np1A1 ASP 174 H -0.72 0.25 -0.05 -0.55 8.40 7.33 4np1A1 ASP 174 HA -0.07 0.18 0.81 -0.75 4.63 4.80 4np1A1 ASP 174 HB2 0.00 0.11 -0.07 -0.04 2.71 2.72 4np1A1 ASP 174 HB3 0.04 0.04 0.16 -0.04 2.70 2.90 4np1A1 ASN 175 H -0.05 0.29 -0.12 -0.55 8.53 8.11 4np1A1 ASN 175 HA -0.10 0.10 0.35 -0.75 4.76 4.35 4np1A1 ASN 175 HB2 -0.04 0.03 0.02 -0.04 2.88 2.85 4np1A1 ASN 175 HB3 -0.08 0.07 -0.01 -0.04 2.79 2.73 4np1A1 ASN 175 HD21 0.13 0.02 -0.07 -0.04 7.03 7.07 4np1A1 ASN 175 HD22 0.02 0.04 -0.03 -0.04 7.74 7.74 4np1A1 VAL 176 H -0.03 0.08 -0.17 -0.55 8.24 7.57 4np1A1 VAL 176 HA -0.03 0.14 0.42 -0.75 4.13 3.90 4np1A1 VAL 176 HB -0.02 0.04 0.07 -0.04 2.12 2.17 4np1A1 VAL 176 HG13 -0.01 -0.05 0.03 -0.04 0.97 0.90 4np1A1 VAL 176 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 4np1A1 SER 177 H -0.01 0.06 -0.18 -0.55 8.46 7.79 4np1A1 SER 177 HA -0.05 0.11 0.40 -0.75 4.49 4.20 4np1A1 SER 177 HB2 0.04 0.02 0.10 -0.04 3.95 4.08 4np1A1 SER 177 HB3 -0.20 0.08 0.03 -0.04 3.93 3.80 4np1A1 LEU 178 H 0.02 0.37 -0.22 -0.55 8.37 8.00 4np1A1 LEU 178 HA 0.11 0.05 0.25 -0.75 4.35 4.00 4np1A1 LEU 178 HB2 -0.04 -0.04 0.07 -0.04 1.64 1.58 4np1A1 LEU 178 HB3 -0.04 0.05 -0.17 -0.04 1.64 1.45 4np1A1 LEU 178 HG 0.03 -0.03 -0.19 -0.04 1.64 1.40 4np1A1 LEU 178 HD13 -0.09 -0.02 -0.41 -0.04 0.93 0.37 4np1A1 LEU 178 HD23 0.11 0.01 -0.27 -0.04 0.89 0.70 4np1A1 LYS 179 H -0.02 0.50 -0.24 -0.55 8.42 8.10 4np1A1 LYS 179 HA -0.01 0.08 0.37 -0.75 4.32 4.01 4np1A1 LYS 179 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 4np1A1 LYS 179 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 4np1A1 LYS 179 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.38 4np1A1 LYS 179 HG3 -0.05 -0.08 0.03 -0.04 1.46 1.32 4np1A1 LYS 179 HD2 -0.06 0.24 0.10 -0.04 1.69 1.94 4np1A1 LYS 179 HD3 -0.10 -0.13 -0.02 -0.04 1.68 1.38 4np1A1 LYS 179 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 4np1A1 LYS 179 HE3 -0.10 -0.08 0.06 -0.04 2.99 2.83 4np1A1 SER 180 H -0.01 0.47 -0.12 -0.55 8.46 8.25 4np1A1 SER 180 HA -0.00 0.05 0.46 -0.75 4.49 4.24 4np1A1 SER 180 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.84 4np1A1 SER 180 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.89 4np1A1 LEU 181 H 0.01 0.60 -0.28 -0.55 8.37 8.15 4np1A1 LEU 181 HA 0.01 -0.01 0.30 -0.75 4.35 3.90 4np1A1 LEU 181 HB2 0.07 0.15 0.05 -0.04 1.64 1.86 4np1A1 LEU 181 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.61 4np1A1 LEU 181 HG -0.05 0.19 -0.06 -0.04 1.64 1.68 4np1A1 LEU 181 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 4np1A1 LEU 181 HD23 -0.04 -0.04 -0.20 -0.04 0.89 0.57 4np1A1 LEU 182 H 0.03 0.32 -0.64 -0.55 8.37 7.54 4np1A1 LEU 182 HA 0.06 -0.01 0.17 -0.75 4.35 3.82 4np1A1 LEU 182 HB2 0.03 0.52 0.10 -0.04 1.64 2.24 4np1A1 LEU 182 HB3 0.03 -0.05 -0.20 -0.04 1.64 1.38 4np1A1 LEU 182 HG 0.06 -0.12 -0.20 -0.04 1.64 1.34 4np1A1 LEU 182 HD13 0.08 0.01 -0.19 -0.04 0.93 0.78 4np1A1 LEU 182 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 4np1A1 THR 183 H 0.02 0.33 -0.49 -0.55 8.28 7.60 4np1A1 THR 183 HA 0.03 0.10 0.65 -0.75 4.39 4.42 4np1A1 THR 183 HB 0.01 -0.07 0.06 -0.04 4.32 4.28 4np1A1 THR 183 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 4np1A1 LYS 184 H 0.03 0.49 -0.35 -0.55 8.42 8.04 4np1A1 LYS 184 HA 0.02 0.14 0.51 -0.75 4.32 4.24 4np1A1 LYS 184 HB2 0.03 0.14 0.10 -0.04 1.87 2.10 4np1A1 LYS 184 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 4np1A1 LYS 184 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 4np1A1 LYS 184 HG3 0.01 0.00 -0.12 -0.04 1.46 1.32 4np1A1 LYS 184 HD2 0.01 0.09 -0.12 -0.04 1.69 1.62 4np1A1 LYS 184 HD3 -0.01 -0.07 -0.34 -0.04 1.68 1.22 4np1A1 LYS 184 HE2 0.00 -0.02 -0.13 -0.04 2.99 2.79 4np1A1 LYS 184 HE3 -0.01 -0.05 -0.15 -0.04 2.99 2.74