============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 6 1.040 0.380 2.911 1.679 -99.200 -91.000 TRP6 6 1.020 -0.826 3.305 -0.353 -99.200 -91.000 TYR 12 0.840 11.947 10.456 -1.433 -99.200 -91.000 PHE 15 1.000 15.640 6.833 -8.982 -99.200 -91.000 PHE 24 1.000 14.225 0.181 -1.724 -99.200 -91.000 HIS 33 0.900 15.630 -10.747 11.780 -99.200 -91.000 TYR 56 0.840 5.807 -6.630 0.815 -99.200 -91.000 TYR 61 0.840 9.546 -5.636 6.943 -99.200 -91.000 TRP 67 1.040 11.256 6.661 3.851 -99.200 -91.000 TRP6 67 1.020 11.261 5.738 1.636 -99.200 -91.000 HIS 72 0.900 20.959 -1.597 5.410 -99.200 -91.000 TRP 74 1.040 22.066 4.259 1.636 -99.200 -91.000 TRP6 74 1.020 24.207 4.641 0.649 -99.200 -91.000 HIS 92 0.900 6.300 21.830 3.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pn5A14 MET 59 H 0.18 0.19 0.09 -0.55 8.47 8.38 1pn5A14 MET 59 HA 0.02 -0.04 0.12 -0.75 4.52 3.87 1pn5A14 MET 59 HB2 -0.02 -0.09 0.11 -0.04 2.15 2.11 1pn5A14 MET 59 HB3 0.02 -0.01 0.05 -0.04 2.03 2.05 1pn5A14 MET 59 HG2 0.05 -0.07 -0.19 -0.04 2.63 2.38 1pn5A14 MET 59 HG3 -0.07 0.20 -0.05 -0.04 2.56 2.60 1pn5A14 MET 59 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.14 1pn5A14 ALA 60 H -0.08 0.13 0.07 -0.55 8.40 7.97 1pn5A14 ALA 60 HA -0.20 0.04 0.65 -0.75 4.34 4.07 1pn5A14 ALA 60 HB3 -0.15 0.03 0.05 -0.04 1.41 1.30 1pn5A14 GLY 61 H -0.76 0.17 0.17 -0.55 8.43 7.47 1pn5A14 GLY 61 HA2 -2.06 0.08 0.47 -0.51 4.01 1.99 1pn5A14 GLY 61 HA3 -2.84 -0.04 0.31 -0.51 4.01 0.94 1pn5A14 GLY 62 H -0.55 0.18 0.18 -0.55 8.43 7.70 1pn5A14 GLY 62 HA2 -0.22 0.12 0.42 -0.51 4.01 3.82 1pn5A14 GLY 62 HA3 -0.16 0.05 0.33 -0.51 4.01 3.72 1pn5A14 ALA 63 H -0.61 -0.15 -0.54 -0.55 8.40 6.55 1pn5A14 ALA 63 HA -0.05 0.17 0.65 -0.75 4.34 4.36 1pn5A14 ALA 63 HB3 0.09 0.02 -0.13 -0.04 1.41 1.34 1pn5A14 TRP 64 H -0.46 0.28 0.05 -0.55 7.97 7.29 1pn5A14 TRP 64 HA -0.08 0.17 0.57 -0.75 4.62 4.53 1pn5A14 TRP 64 HB2 -0.03 -0.06 0.06 -0.04 3.23 3.16 1pn5A14 TRP 64 HB3 -0.01 0.18 -0.11 -0.04 3.23 3.25 1pn5A14 TRP 64 HD1 0.03 0.11 -0.33 -0.04 7.22 6.99 1pn5A14 TRP 64 HE1 0.03 0.10 0.01 -0.04 10.20 10.30 1pn5A14 TRP 64 HE3 -0.01 -0.03 -0.09 -0.04 7.59 7.42 1pn5A14 TRP 64 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.45 1pn5A14 TRP 64 HZ3 0.00 0.05 0.02 -0.04 7.13 7.16 1pn5A14 TRP 64 HH2 0.01 0.06 -0.08 -0.04 7.19 7.14 1pn5A14 GLY 65 H 0.20 0.11 -0.03 -0.55 8.43 8.16 1pn5A14 GLY 65 HA2 0.15 0.08 0.40 -0.51 4.01 4.13 1pn5A14 GLY 65 HA3 -0.01 0.23 0.66 -0.51 4.01 4.38 1pn5A14 ARG 66 H -0.04 0.25 -0.00 -0.55 8.46 8.11 1pn5A14 ARG 66 HA -0.01 0.11 0.26 -0.75 4.34 3.94 1pn5A14 ARG 66 HB2 -0.07 -0.00 0.14 -0.04 1.90 1.93 1pn5A14 ARG 66 HB3 0.01 0.12 0.01 -0.04 1.80 1.90 1pn5A14 ARG 66 HG2 0.01 0.06 0.00 -0.04 1.67 1.70 1pn5A14 ARG 66 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1pn5A14 ARG 66 HD2 -0.00 0.05 0.05 -0.04 3.22 3.27 1pn5A14 ARG 66 HD3 0.01 0.01 0.04 -0.04 3.22 3.24 1pn5A14 LEU 67 H -0.31 0.13 -0.04 -0.55 8.37 7.60 1pn5A14 LEU 67 HA -0.67 0.12 0.39 -0.75 4.35 3.43 1pn5A14 LEU 67 HB2 -2.13 0.09 0.06 -0.04 1.64 -0.38 1pn5A14 LEU 67 HB3 -1.64 0.08 0.11 -0.04 1.64 0.15 1pn5A14 LEU 67 HG -0.17 -0.33 -0.01 -0.04 1.64 1.09 1pn5A14 LEU 67 HD13 -0.03 0.00 -0.18 -0.04 0.93 0.68 1pn5A14 LEU 67 HD23 -0.11 0.08 -0.01 -0.04 0.89 0.82 1pn5A14 ALA 68 H -0.02 0.31 -0.48 -0.55 8.40 7.66 1pn5A14 ALA 68 HA 0.02 0.05 0.11 -0.75 4.34 3.77 1pn5A14 ALA 68 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1pn5A14 CYS 69 H 0.02 0.46 -0.23 -0.55 8.50 8.20 1pn5A14 CYS 69 HA 0.00 0.06 0.47 -0.75 4.58 4.36 1pn5A14 CYS 69 HB2 -0.06 0.00 0.11 -0.04 2.97 2.98 1pn5A14 CYS 69 HB3 -0.20 0.10 0.15 -0.04 2.97 2.97 1pn5A14 TYR 70 H 0.18 0.27 -0.08 -0.55 8.29 8.11 1pn5A14 TYR 70 HA 0.18 0.03 0.43 -0.75 4.56 4.45 1pn5A14 TYR 70 HB2 0.36 0.19 0.13 -0.04 3.06 3.69 1pn5A14 TYR 70 HB3 0.32 -0.03 0.05 -0.04 2.98 3.28 1pn5A14 TYR 70 HD2 0.04 -0.03 0.05 -0.04 7.15 7.17 1pn5A14 TYR 70 HE2 0.04 -0.04 -0.23 -0.04 6.85 6.57 1pn5A14 LEU 71 H 0.19 0.24 -0.54 -0.55 8.37 7.71 1pn5A14 LEU 71 HA 0.02 0.06 0.45 -0.75 4.35 4.12 1pn5A14 LEU 71 HB2 0.06 0.00 0.03 -0.04 1.64 1.69 1pn5A14 LEU 71 HB3 -0.00 -0.19 0.08 -0.04 1.64 1.49 1pn5A14 LEU 71 HG -0.14 -0.00 0.00 -0.04 1.64 1.45 1pn5A14 LEU 71 HD13 0.25 0.03 -0.16 -0.04 0.93 1.02 1pn5A14 LEU 71 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 1pn5A14 GLU 72 H 0.08 0.46 -0.33 -0.55 8.60 8.26 1pn5A14 GLU 72 HA -0.04 0.19 0.88 -0.75 4.29 4.57 1pn5A14 GLU 72 HB2 -0.01 -0.06 0.17 -0.04 2.09 2.15 1pn5A14 GLU 72 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1pn5A14 GLU 72 HG2 0.01 -0.09 0.01 -0.04 2.34 2.23 1pn5A14 GLU 72 HG3 0.02 0.15 0.08 -0.04 2.34 2.55 1pn5A14 PHE 73 H 0.16 0.19 -0.02 -0.55 8.34 8.12 1pn5A14 PHE 73 HA -0.00 0.05 0.61 -0.75 4.62 4.53 1pn5A14 PHE 73 HB2 0.00 -0.02 0.11 -0.04 3.15 3.19 1pn5A14 PHE 73 HB3 0.02 0.09 0.20 -0.04 3.06 3.33 1pn5A14 PHE 73 HD2 0.04 0.17 0.03 -0.04 7.28 7.49 1pn5A14 PHE 73 HE2 0.05 -0.01 -0.03 -0.04 7.38 7.34 1pn5A14 PHE 73 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 1pn5A14 LEU 74 H -0.68 0.12 -0.10 -0.55 8.37 7.16 1pn5A14 LEU 74 HA -0.79 0.07 0.56 -0.75 4.35 3.44 1pn5A14 LEU 74 HB2 -0.31 -0.12 0.09 -0.04 1.64 1.26 1pn5A14 LEU 74 HB3 -0.88 0.02 0.07 -0.04 1.64 0.81 1pn5A14 LEU 74 HG -0.22 0.09 0.06 -0.04 1.64 1.53 1pn5A14 LEU 74 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.58 1pn5A14 LEU 74 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 1pn5A14 LYS 75 H -0.22 0.04 0.22 -0.55 8.42 7.90 1pn5A14 LYS 75 HA -0.10 0.30 0.78 -0.75 4.32 4.54 1pn5A14 LYS 75 HB2 -0.09 -0.03 0.13 -0.04 1.87 1.85 1pn5A14 LYS 75 HB3 -0.06 -0.06 0.20 -0.04 1.79 1.83 1pn5A14 LYS 75 HG2 -0.07 0.05 -0.01 -0.04 1.46 1.40 1pn5A14 LYS 75 HG3 -0.13 0.14 -0.46 -0.04 1.46 0.98 1pn5A14 LYS 75 HD2 -0.05 0.09 -0.00 -0.04 1.69 1.69 1pn5A14 LYS 75 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 1pn5A14 LYS 75 HE2 -0.03 -0.06 0.04 -0.04 2.99 2.90 1pn5A14 LYS 75 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.95 1pn5A14 LYS 76 H -0.05 0.26 0.17 -0.55 8.42 8.25 1pn5A14 LYS 76 HA -0.03 -0.01 0.22 -0.75 4.32 3.75 1pn5A14 LYS 76 HB2 -0.03 0.02 0.14 -0.04 1.87 1.97 1pn5A14 LYS 76 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 1pn5A14 LYS 76 HG2 -0.03 0.04 0.06 -0.04 1.46 1.50 1pn5A14 LYS 76 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.38 1pn5A14 LYS 76 HD2 -0.03 0.24 0.13 -0.04 1.69 1.99 1pn5A14 LYS 76 HD3 -0.03 -0.10 0.13 -0.04 1.68 1.63 1pn5A14 LYS 76 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1pn5A14 LYS 76 HE3 -0.02 0.01 0.05 -0.04 2.99 2.99 1pn5A14 GLU 77 H -0.03 0.02 -0.40 -0.55 8.60 7.64 1pn5A14 GLU 77 HA -0.01 0.12 0.55 -0.75 4.29 4.20 1pn5A14 GLU 77 HB2 -0.03 -0.11 0.10 -0.04 2.09 2.01 1pn5A14 GLU 77 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 1pn5A14 GLU 77 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1pn5A14 GLU 77 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 1pn5A14 GLU 78 H -0.04 0.24 0.07 -0.55 8.60 8.32 1pn5A14 GLU 78 HA 0.04 0.18 0.52 -0.75 4.29 4.27 1pn5A14 GLU 78 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 1pn5A14 GLU 78 HB3 0.08 0.06 0.06 -0.04 1.99 2.15 1pn5A14 GLU 78 HG2 -0.04 -0.10 0.10 -0.04 2.34 2.26 1pn5A14 GLU 78 HG3 0.02 0.05 0.04 -0.04 2.34 2.40 1pn5A14 LEU 79 H -0.05 0.59 0.08 -0.55 8.37 8.45 1pn5A14 LEU 79 HA -0.02 0.05 0.32 -0.75 4.35 3.95 1pn5A14 LEU 79 HB2 -0.09 0.04 -0.26 -0.04 1.64 1.29 1pn5A14 LEU 79 HB3 -0.04 -0.06 -0.26 -0.04 1.64 1.24 1pn5A14 LEU 79 HG -0.06 0.05 -0.06 -0.04 1.64 1.52 1pn5A14 LEU 79 HD13 -0.02 -0.01 -0.32 -0.04 0.93 0.53 1pn5A14 LEU 79 HD23 -0.07 -0.00 0.05 -0.04 0.89 0.82 1pn5A14 LYS 80 H 0.01 0.16 -0.53 -0.55 8.42 7.51 1pn5A14 LYS 80 HA 0.02 0.05 0.45 -0.75 4.32 4.09 1pn5A14 LYS 80 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 1pn5A14 LYS 80 HB3 0.01 0.12 0.08 -0.04 1.79 1.96 1pn5A14 LYS 80 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.34 1pn5A14 LYS 80 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.40 1pn5A14 LYS 80 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1pn5A14 LYS 80 HD3 0.00 0.05 -0.01 -0.04 1.68 1.69 1pn5A14 LYS 80 HE2 0.02 -0.04 -0.44 -0.04 2.99 2.49 1pn5A14 LYS 80 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 1pn5A14 GLU 81 H 0.05 0.21 -0.15 -0.55 8.60 8.16 1pn5A14 GLU 81 HA 0.04 0.02 0.42 -0.75 4.29 4.01 1pn5A14 GLU 81 HB2 0.06 0.03 0.24 -0.04 2.09 2.38 1pn5A14 GLU 81 HB3 0.04 -0.01 0.06 -0.04 1.99 2.05 1pn5A14 GLU 81 HG2 0.02 -0.02 0.08 -0.04 2.34 2.37 1pn5A14 GLU 81 HG3 0.02 0.06 0.14 -0.04 2.34 2.53 1pn5A14 PHE 82 H 0.22 0.69 -0.17 -0.55 8.34 8.52 1pn5A14 PHE 82 HA 0.02 -0.01 0.22 -0.75 4.62 4.10 1pn5A14 PHE 82 HB2 0.05 0.02 0.05 -0.04 3.15 3.23 1pn5A14 PHE 82 HB3 0.05 0.12 0.11 -0.04 3.06 3.30 1pn5A14 PHE 82 HD2 0.08 0.01 -0.19 -0.04 7.28 7.14 1pn5A14 PHE 82 HE2 0.08 -0.02 -0.10 -0.04 7.38 7.30 1pn5A14 PHE 82 HZ -0.10 -0.02 -0.19 -0.04 7.32 6.97 1pn5A14 GLN 83 H 0.22 0.43 -0.14 -0.55 8.47 8.43 1pn5A14 GLN 83 HA 0.22 -0.01 0.48 -0.75 4.36 4.29 1pn5A14 GLN 83 HB2 0.12 -0.04 0.13 -0.04 2.15 2.31 1pn5A14 GLN 83 HB3 0.06 0.13 0.16 -0.04 2.02 2.32 1pn5A14 GLN 83 HG2 0.12 -0.04 0.03 -0.04 2.40 2.47 1pn5A14 GLN 83 HG3 -0.10 -0.03 0.01 -0.04 2.39 2.22 1pn5A14 GLN 83 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1pn5A14 GLN 83 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.56 1pn5A14 LEU 84 H 0.06 0.49 -0.18 -0.55 8.37 8.19 1pn5A14 LEU 84 HA 0.04 0.04 0.25 -0.75 4.35 3.93 1pn5A14 LEU 84 HB2 0.03 0.11 0.07 -0.04 1.64 1.80 1pn5A14 LEU 84 HB3 0.02 -0.00 0.17 -0.04 1.64 1.78 1pn5A14 LEU 84 HG 0.02 -0.00 -0.00 -0.04 1.64 1.61 1pn5A14 LEU 84 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1pn5A14 LEU 84 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 1pn5A14 LEU 85 H 0.00 0.78 0.09 -0.55 8.37 8.69 1pn5A14 LEU 85 HA -0.03 0.03 0.40 -0.75 4.35 3.99 1pn5A14 LEU 85 HB2 -0.10 0.07 0.09 -0.04 1.64 1.66 1pn5A14 LEU 85 HB3 -0.09 -0.06 -0.00 -0.04 1.64 1.45 1pn5A14 LEU 85 HG -0.01 0.04 0.09 -0.04 1.64 1.72 1pn5A14 LEU 85 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1pn5A14 LEU 85 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.80 1pn5A14 LEU 86 H -0.10 0.53 -0.18 -0.55 8.37 8.07 1pn5A14 LEU 86 HA -0.14 -0.06 0.40 -0.75 4.35 3.81 1pn5A14 LEU 86 HB2 -0.35 0.04 0.16 -0.04 1.64 1.46 1pn5A14 LEU 86 HB3 -0.02 0.14 0.21 -0.04 1.64 1.92 1pn5A14 LEU 86 HG -0.21 -0.08 -0.07 -0.04 1.64 1.24 1pn5A14 LEU 86 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1pn5A14 LEU 86 HD23 -0.11 -0.00 -0.20 -0.04 0.89 0.54 1pn5A14 ALA 87 H 0.05 0.61 -0.11 -0.55 8.40 8.40 1pn5A14 ALA 87 HA 0.15 0.04 0.40 -0.75 4.34 4.17 1pn5A14 ALA 87 HB3 0.14 -0.01 0.09 -0.04 1.41 1.59 1pn5A14 ASN 88 H 0.01 0.14 -0.68 -0.55 8.53 7.45 1pn5A14 ASN 88 HA 0.02 0.10 0.73 -0.75 4.76 4.86 1pn5A14 ASN 88 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 1pn5A14 ASN 88 HB3 -0.01 -0.07 -0.09 -0.04 2.79 2.58 1pn5A14 ASN 88 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.88 1pn5A14 ASN 88 HD22 0.00 -0.06 -0.04 -0.04 7.74 7.60 1pn5A14 LYS 89 H -0.04 0.50 0.11 -0.55 8.42 8.44 1pn5A14 LYS 89 HA -0.07 -0.05 0.32 -0.75 4.32 3.76 1pn5A14 LYS 89 HB2 -0.07 0.12 0.19 -0.04 1.87 2.07 1pn5A14 LYS 89 HB3 -0.14 -0.02 0.15 -0.04 1.79 1.74 1pn5A14 LYS 89 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1pn5A14 LYS 89 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.29 1pn5A14 LYS 89 HD2 -0.73 -0.06 -0.05 -0.04 1.69 0.81 1pn5A14 LYS 89 HD3 -0.32 0.03 -0.17 -0.04 1.68 1.18 1pn5A14 LYS 89 HE2 -0.24 -0.04 -0.02 -0.04 2.99 2.65 1pn5A14 LYS 89 HE3 -0.14 0.08 0.09 -0.04 2.99 2.98 1pn5A14 ALA 90 H -0.05 0.53 0.02 -0.55 8.40 8.35 1pn5A14 ALA 90 HA -0.06 -0.11 0.61 -0.75 4.34 4.03 1pn5A14 ALA 90 HB3 0.10 -0.00 0.08 -0.04 1.41 1.54 1pn5A14 HIS 91 H -0.09 0.00 0.21 -0.55 8.41 7.99 1pn5A14 HIS 91 HA 0.01 0.11 0.47 -0.75 4.63 4.47 1pn5A14 HIS 91 HB2 0.00 -0.11 0.10 -0.04 3.26 3.22 1pn5A14 HIS 91 HB3 -0.01 0.04 0.15 -0.04 3.20 3.35 1pn5A14 HIS 91 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.92 1pn5A14 HIS 91 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 1pn5A14 SER 92 H 0.08 0.02 0.09 -0.55 8.46 8.10 1pn5A14 SER 92 HA -0.00 -0.03 0.36 -0.75 4.49 4.06 1pn5A14 SER 92 HB2 -0.10 0.14 0.04 -0.04 3.95 3.99 1pn5A14 SER 92 HB3 -0.05 -0.04 0.07 -0.04 3.93 3.87 1pn5A14 ARG 93 H -0.00 0.17 -0.01 -0.55 8.46 8.06 1pn5A14 ARG 93 HA 0.03 0.10 0.72 -0.75 4.34 4.43 1pn5A14 ARG 93 HB2 0.05 0.26 -0.35 -0.04 1.90 1.83 1pn5A14 ARG 93 HB3 0.03 -0.09 0.04 -0.04 1.80 1.73 1pn5A14 ARG 93 HG2 0.06 -0.05 -0.02 -0.04 1.67 1.61 1pn5A14 ARG 93 HG3 0.06 0.12 0.01 -0.04 1.67 1.82 1pn5A14 ARG 93 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1pn5A14 ARG 93 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.14 1pn5A14 SER 94 H -0.02 0.10 0.05 -0.55 8.46 8.05 1pn5A14 SER 94 HA -0.02 -0.03 0.34 -0.75 4.49 4.03 1pn5A14 SER 94 HB2 0.02 -0.02 -0.33 -0.04 3.95 3.58 1pn5A14 SER 94 HB3 0.01 0.29 0.15 -0.04 3.93 4.33 1pn5A14 SER 95 H -0.01 0.07 0.13 -0.55 8.46 8.10 1pn5A14 SER 95 HA -0.01 0.13 0.75 -0.75 4.49 4.61 1pn5A14 SER 95 HB2 -0.01 0.06 0.15 -0.04 3.95 4.12 1pn5A14 SER 95 HB3 -0.01 -0.12 0.22 -0.04 3.93 3.98 1pn5A14 SER 96 H -0.00 0.03 0.12 -0.55 8.46 8.06 1pn5A14 SER 96 HA 0.00 0.11 0.50 -0.75 4.49 4.35 1pn5A14 SER 96 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 1pn5A14 SER 96 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 1pn5A14 GLY 97 H 0.00 0.11 -0.11 -0.55 8.43 7.88 1pn5A14 GLY 97 HA2 0.00 0.01 0.50 -0.51 4.01 4.01 1pn5A14 GLY 97 HA3 0.00 0.10 0.29 -0.51 4.01 3.90 1pn5A14 GLU 98 H 0.00 0.09 0.11 -0.55 8.60 8.25 1pn5A14 GLU 98 HA 0.00 0.03 0.66 -0.75 4.29 4.23 1pn5A14 GLU 98 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 1pn5A14 GLU 98 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 1pn5A14 GLU 98 HG2 0.00 -0.04 0.07 -0.04 2.34 2.34 1pn5A14 GLU 98 HG3 0.00 0.02 0.04 -0.04 2.34 2.35 1pn5A14 THR 99 H 0.00 -0.00 0.11 -0.55 8.28 7.84 1pn5A14 THR 99 HA 0.00 -0.01 0.36 -0.75 4.39 3.98 1pn5A14 THR 99 HB 0.00 0.20 0.28 -0.04 4.32 4.76 1pn5A14 THR 99 HG23 0.00 0.01 0.04 -0.04 1.22 1.24 1pn5A14 PRO 100 HA 0.00 0.16 0.40 -0.51 4.44 4.49 1pn5A14 PRO 100 HB2 -0.00 -0.01 -0.09 -0.04 2.28 2.14 1pn5A14 PRO 100 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1pn5A14 PRO 100 HG2 -0.00 0.02 0.03 -0.04 2.03 2.05 1pn5A14 PRO 100 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 1pn5A14 PRO 100 HD2 0.00 0.09 0.21 -0.04 3.68 3.93 1pn5A14 PRO 100 HD3 0.00 0.07 0.17 -0.04 3.65 3.85 1pn5A14 ALA 101 H 0.00 0.22 -0.01 -0.55 8.40 8.07 1pn5A14 ALA 101 HA -0.00 0.05 0.52 -0.75 4.34 4.16 1pn5A14 ALA 101 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1pn5A14 GLN 102 H -0.01 0.12 0.07 -0.55 8.47 8.12 1pn5A14 GLN 102 HA -0.01 0.21 0.84 -0.75 4.36 4.64 1pn5A14 GLN 102 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 1pn5A14 GLN 102 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 1pn5A14 GLN 102 HG2 -0.00 -0.08 -0.07 -0.04 2.40 2.20 1pn5A14 GLN 102 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 1pn5A14 GLN 102 HE21 -0.01 0.07 0.08 -0.04 6.97 7.07 1pn5A14 GLN 102 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1pn5A14 PRO 103 HA -0.03 0.11 0.57 -0.51 4.44 4.58 1pn5A14 PRO 103 HB2 -0.09 -0.07 -0.06 -0.04 2.28 2.02 1pn5A14 PRO 103 HB3 -0.04 0.09 0.01 -0.04 2.02 2.04 1pn5A14 PRO 103 HG2 -0.10 -0.00 0.03 -0.04 2.03 1.92 1pn5A14 PRO 103 HG3 -0.08 0.10 0.04 -0.04 2.03 2.04 1pn5A14 PRO 103 HD2 -0.03 0.08 0.22 -0.04 3.68 3.90 1pn5A14 PRO 103 HD3 -0.02 0.25 0.22 -0.04 3.65 4.06 1pn5A14 GLU 104 H -0.04 0.18 0.09 -0.55 8.60 8.29 1pn5A14 GLU 104 HA -0.04 0.20 0.32 -0.75 4.29 4.01 1pn5A14 GLU 104 HB2 -0.02 0.02 0.09 -0.04 2.09 2.13 1pn5A14 GLU 104 HB3 -0.02 -0.02 0.15 -0.04 1.99 2.05 1pn5A14 GLU 104 HG2 -0.02 0.04 -0.30 -0.04 2.34 2.02 1pn5A14 GLU 104 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.28 1pn5A14 LYS 105 H -0.08 0.24 -0.37 -0.55 8.42 7.65 1pn5A14 LYS 105 HA -0.06 0.09 0.73 -0.75 4.32 4.33 1pn5A14 LYS 105 HB2 -0.10 -0.05 -0.06 -0.04 1.87 1.61 1pn5A14 LYS 105 HB3 -0.08 0.00 0.01 -0.04 1.79 1.68 1pn5A14 LYS 105 HG2 -0.18 0.03 0.00 -0.04 1.46 1.27 1pn5A14 LYS 105 HG3 -0.21 -0.00 -0.06 -0.04 1.46 1.15 1pn5A14 LYS 105 HD2 -0.12 0.03 0.02 -0.04 1.69 1.58 1pn5A14 LYS 105 HD3 -0.16 -0.05 -0.03 -0.04 1.68 1.39 1pn5A14 LYS 105 HE2 -0.70 -0.02 0.07 -0.04 2.99 2.30 1pn5A14 LYS 105 HE3 -0.59 0.02 0.01 -0.04 2.99 2.38 1pn5A14 THR 106 H -0.05 0.47 0.08 -0.55 8.28 8.23 1pn5A14 THR 106 HA -0.05 0.15 0.43 -0.75 4.39 4.17 1pn5A14 THR 106 HB -0.03 0.06 -0.03 -0.04 4.32 4.28 1pn5A14 THR 106 HG23 -0.03 0.00 -0.01 -0.04 1.22 1.14 1pn5A14 SER 107 H -0.06 0.07 -0.43 -0.55 8.46 7.49 1pn5A14 SER 107 HA -0.04 0.28 0.99 -0.75 4.49 4.96 1pn5A14 SER 107 HB2 -0.05 -0.06 0.01 -0.04 3.95 3.80 1pn5A14 SER 107 HB3 -0.04 0.02 0.05 -0.04 3.93 3.92 1pn5A14 GLY 108 H -0.04 0.34 0.15 -0.55 8.43 8.33 1pn5A14 GLY 108 HA2 -0.04 0.12 0.24 -0.51 4.01 3.82 1pn5A14 GLY 108 HA3 -0.03 0.30 0.35 -0.51 4.01 4.12 1pn5A14 MET 109 H -0.05 0.19 -0.09 -0.55 8.47 7.97 1pn5A14 MET 109 HA -0.12 0.03 0.50 -0.75 4.52 4.18 1pn5A14 MET 109 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1pn5A14 MET 109 HB3 0.04 0.05 0.09 -0.04 2.03 2.16 1pn5A14 MET 109 HG2 -0.07 0.00 -0.17 -0.04 2.63 2.35 1pn5A14 MET 109 HG3 0.02 0.08 -0.04 -0.04 2.56 2.58 1pn5A14 MET 109 HE3 0.02 0.04 -0.01 -0.04 2.10 2.10 1pn5A14 GLU 110 H -0.15 0.38 -0.55 -0.55 8.60 7.74 1pn5A14 GLU 110 HA -0.38 0.09 0.78 -0.75 4.29 4.03 1pn5A14 GLU 110 HB2 -0.12 -0.06 -0.05 -0.04 2.09 1.82 1pn5A14 GLU 110 HB3 -0.11 0.05 0.02 -0.04 1.99 1.91 1pn5A14 GLU 110 HG2 -0.07 0.03 0.01 -0.04 2.34 2.26 1pn5A14 GLU 110 HG3 -0.10 0.01 0.09 -0.04 2.34 2.29 1pn5A14 VAL 111 H -0.11 0.22 0.00 -0.55 8.24 7.80 1pn5A14 VAL 111 HA -0.01 0.12 0.74 -0.75 4.13 4.23 1pn5A14 VAL 111 HB 0.01 0.07 0.16 -0.04 2.12 2.32 1pn5A14 VAL 111 HG13 0.20 0.00 -0.01 -0.04 0.97 1.12 1pn5A14 VAL 111 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 1pn5A14 ALA 112 H -0.21 0.20 -0.35 -0.55 8.40 7.50 1pn5A14 ALA 112 HA 0.00 0.14 0.35 -0.75 4.34 4.08 1pn5A14 ALA 112 HB3 -0.25 0.05 0.07 -0.04 1.41 1.25 1pn5A14 SER 113 H -0.97 0.29 -0.11 -0.55 8.46 7.12 1pn5A14 SER 113 HA -0.27 0.01 0.38 -0.75 4.49 3.85 1pn5A14 SER 113 HB2 -0.05 0.07 -0.03 -0.04 3.95 3.89 1pn5A14 SER 113 HB3 -0.40 -0.01 0.10 -0.04 3.93 3.58 1pn5A14 TYR 114 H -0.01 0.13 -0.72 -0.55 8.29 7.13 1pn5A14 TYR 114 HA -0.01 0.05 0.29 -0.75 4.56 4.13 1pn5A14 TYR 114 HB2 -0.04 0.01 0.08 -0.04 3.06 3.08 1pn5A14 TYR 114 HB3 -0.04 0.05 0.11 -0.04 2.98 3.05 1pn5A14 TYR 114 HD2 0.04 0.05 0.01 -0.04 7.15 7.21 1pn5A14 TYR 114 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 1pn5A14 LEU 115 H 0.16 0.56 -0.12 -0.55 8.37 8.42 1pn5A14 LEU 115 HA -0.04 0.06 0.41 -0.75 4.35 4.03 1pn5A14 LEU 115 HB2 0.18 0.10 0.19 -0.04 1.64 2.07 1pn5A14 LEU 115 HB3 0.21 -0.10 0.02 -0.04 1.64 1.73 1pn5A14 LEU 115 HG 0.39 0.09 0.06 -0.04 1.64 2.14 1pn5A14 LEU 115 HD13 0.33 0.00 0.00 -0.04 0.93 1.22 1pn5A14 LEU 115 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.02 1pn5A14 VAL 116 H 0.09 0.49 -0.27 -0.55 8.24 7.99 1pn5A14 VAL 116 HA 0.13 -0.14 0.35 -0.75 4.13 3.72 1pn5A14 VAL 116 HB 0.22 0.14 0.05 -0.04 2.12 2.49 1pn5A14 VAL 116 HG13 0.16 -0.04 -0.10 -0.04 0.97 0.94 1pn5A14 VAL 116 HG23 0.28 0.01 -0.13 -0.04 0.95 1.06 1pn5A14 ALA 117 H 0.01 0.38 -0.27 -0.55 8.40 7.98 1pn5A14 ALA 117 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1pn5A14 ALA 117 HB3 -0.02 0.01 0.09 -0.04 1.41 1.46 1pn5A14 GLN 118 H -0.26 0.61 -0.03 -0.55 8.47 8.24 1pn5A14 GLN 118 HA -0.34 0.02 0.29 -0.75 4.36 3.57 1pn5A14 GLN 118 HB2 -0.56 -0.02 0.09 -0.04 2.15 1.62 1pn5A14 GLN 118 HB3 -0.98 0.02 -0.02 -0.04 2.02 1.00 1pn5A14 GLN 118 HG2 -0.53 -0.02 0.04 -0.04 2.40 1.85 1pn5A14 GLN 118 HG3 -1.42 -0.05 -0.05 -0.04 2.39 0.83 1pn5A14 GLN 118 HE21 -0.14 -0.02 -0.06 -0.04 6.97 6.71 1pn5A14 GLN 118 HE22 -0.07 -0.04 -0.00 -0.04 7.69 7.53 1pn5A14 TYR 119 H -0.03 0.36 -0.15 -0.55 8.29 7.92 1pn5A14 TYR 119 HA -0.01 0.18 0.88 -0.75 4.56 4.85 1pn5A14 TYR 119 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 1pn5A14 TYR 119 HB3 0.01 -0.11 0.04 -0.04 2.98 2.88 1pn5A14 TYR 119 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.09 1pn5A14 TYR 119 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.74 1pn5A14 GLY 120 H 0.15 0.25 0.19 -0.55 8.43 8.47 1pn5A14 GLY 120 HA2 0.09 0.20 0.47 -0.51 4.01 4.26 1pn5A14 GLY 120 HA3 0.09 0.14 0.81 -0.51 4.01 4.54 1pn5A14 GLU 121 H 0.10 0.24 0.16 -0.55 8.60 8.55 1pn5A14 GLU 121 HA 0.15 0.06 0.11 -0.75 4.29 3.86 1pn5A14 GLU 121 HB2 0.10 0.08 0.16 -0.04 2.09 2.39 1pn5A14 GLU 121 HB3 0.12 0.02 0.13 -0.04 1.99 2.22 1pn5A14 GLU 121 HG2 0.06 0.05 0.08 -0.04 2.34 2.49 1pn5A14 GLU 121 HG3 0.07 -0.06 0.14 -0.04 2.34 2.44 1pn5A14 GLN 122 H 0.10 0.09 -0.30 -0.55 8.47 7.81 1pn5A14 GLN 122 HA 0.11 0.12 0.65 -0.75 4.36 4.48 1pn5A14 GLN 122 HB2 0.07 0.02 0.09 -0.04 2.15 2.29 1pn5A14 GLN 122 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 1pn5A14 GLN 122 HG2 0.07 0.00 0.06 -0.04 2.40 2.49 1pn5A14 GLN 122 HG3 0.05 0.04 0.03 -0.04 2.39 2.47 1pn5A14 GLN 122 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.95 1pn5A14 GLN 122 HE22 0.03 0.04 -0.05 -0.04 7.69 7.67 1pn5A14 ARG 123 H 0.10 0.25 -0.07 -0.55 8.46 8.18 1pn5A14 ARG 123 HA 0.01 -0.06 0.30 -0.75 4.34 3.84 1pn5A14 ARG 123 HB2 0.12 0.10 0.04 -0.04 1.90 2.12 1pn5A14 ARG 123 HB3 -0.18 0.04 -0.04 -0.04 1.80 1.58 1pn5A14 ARG 123 HG2 0.01 0.11 0.01 -0.04 1.67 1.77 1pn5A14 ARG 123 HG3 -0.05 -0.04 -0.00 -0.04 1.67 1.54 1pn5A14 ARG 123 HD2 0.05 -0.17 -0.02 -0.04 3.22 3.04 1pn5A14 ARG 123 HD3 0.08 0.12 0.02 -0.04 3.22 3.40 1pn5A14 ALA 124 H 0.15 0.60 -0.37 -0.55 8.40 8.23 1pn5A14 ALA 124 HA 0.16 0.05 0.26 -0.75 4.34 4.06 1pn5A14 ALA 124 HB3 0.20 0.02 -0.27 -0.04 1.41 1.32 1pn5A14 TRP 125 H 0.27 0.38 -0.60 -0.55 7.97 7.48 1pn5A14 TRP 125 HA 0.07 0.09 0.60 -0.75 4.62 4.63 1pn5A14 TRP 125 HB2 0.06 0.02 0.02 -0.04 3.23 3.29 1pn5A14 TRP 125 HB3 0.03 0.05 0.14 -0.04 3.23 3.41 1pn5A14 TRP 125 HD1 -0.01 0.06 0.02 -0.04 7.22 7.24 1pn5A14 TRP 125 HE1 -0.20 0.13 0.06 -0.04 10.20 10.14 1pn5A14 TRP 125 HE3 0.10 0.28 0.22 -0.04 7.59 8.15 1pn5A14 TRP 125 HZ2 -0.79 0.03 0.01 -0.04 7.44 6.64 1pn5A14 TRP 125 HZ3 0.06 0.01 -0.04 -0.04 7.13 7.12 1pn5A14 TRP 125 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 1pn5A14 ASP 126 H 0.17 0.61 0.21 -0.55 8.40 8.85 1pn5A14 ASP 126 HA -0.03 0.04 0.22 -0.75 4.63 4.10 1pn5A14 ASP 126 HB2 0.07 0.07 0.03 -0.04 2.71 2.83 1pn5A14 ASP 126 HB3 0.02 -0.06 -0.15 -0.04 2.70 2.46 1pn5A14 LEU 127 H -0.05 0.42 -0.16 -0.55 8.37 8.03 1pn5A14 LEU 127 HA -0.13 0.10 0.73 -0.75 4.35 4.30 1pn5A14 LEU 127 HB2 -0.21 0.00 0.07 -0.04 1.64 1.47 1pn5A14 LEU 127 HB3 -0.22 0.04 0.16 -0.04 1.64 1.58 1pn5A14 LEU 127 HG -0.29 0.01 -0.18 -0.04 1.64 1.14 1pn5A14 LEU 127 HD13 -0.24 -0.00 -0.10 -0.04 0.93 0.55 1pn5A14 LEU 127 HD23 -0.78 0.01 -0.06 -0.04 0.89 0.02 1pn5A14 ALA 128 H -0.06 0.30 -0.14 -0.55 8.40 7.96 1pn5A14 ALA 128 HA -0.19 0.01 0.24 -0.75 4.34 3.64 1pn5A14 ALA 128 HB3 0.23 0.01 0.00 -0.04 1.41 1.61 1pn5A14 LEU 129 H -0.31 0.78 -0.24 -0.55 8.37 8.05 1pn5A14 LEU 129 HA -0.31 -0.03 0.36 -0.75 4.35 3.61 1pn5A14 LEU 129 HB2 -0.24 0.13 -0.04 -0.04 1.64 1.45 1pn5A14 LEU 129 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.37 1pn5A14 LEU 129 HG -0.87 -0.07 -0.02 -0.04 1.64 0.63 1pn5A14 LEU 129 HD13 -1.02 0.00 -0.16 -0.04 0.93 -0.29 1pn5A14 LEU 129 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.55 1pn5A14 HIS 130 H 0.01 0.47 -0.26 -0.55 8.41 8.08 1pn5A14 HIS 130 HA 0.05 -0.02 0.33 -0.75 4.63 4.24 1pn5A14 HIS 130 HB2 -0.07 -0.01 0.13 -0.04 3.26 3.28 1pn5A14 HIS 130 HB3 -0.13 0.26 0.20 -0.04 3.20 3.49 1pn5A14 HIS 130 HD2 -0.22 0.03 -0.36 -0.04 6.97 6.38 1pn5A14 HIS 130 HE1 -0.15 0.01 -0.03 -0.04 7.75 7.53 1pn5A14 THR 131 H -0.15 0.42 -0.39 -0.55 8.28 7.62 1pn5A14 THR 131 HA -0.30 -0.01 0.32 -0.75 4.39 3.65 1pn5A14 THR 131 HB -1.02 0.19 0.08 -0.04 4.32 3.54 1pn5A14 THR 131 HG23 -0.49 0.01 0.06 -0.04 1.22 0.76 1pn5A14 TRP 132 H 0.01 0.55 -0.64 -0.55 7.97 7.34 1pn5A14 TRP 132 HA 0.03 -0.07 0.55 -0.75 4.62 4.37 1pn5A14 TRP 132 HB2 -0.02 0.05 0.06 -0.04 3.23 3.27 1pn5A14 TRP 132 HB3 -0.06 0.15 0.17 -0.04 3.23 3.45 1pn5A14 TRP 132 HD1 -0.14 0.19 -0.07 -0.04 7.22 7.15 1pn5A14 TRP 132 HE1 -0.10 0.01 -0.05 -0.04 10.20 10.02 1pn5A14 TRP 132 HE3 -0.04 -0.17 -0.81 -0.04 7.59 6.54 1pn5A14 TRP 132 HZ2 -0.06 0.02 -0.05 -0.04 7.44 7.30 1pn5A14 TRP 132 HZ3 -0.04 0.04 -0.20 -0.04 7.13 6.89 1pn5A14 TRP 132 HH2 -0.04 0.02 -0.06 -0.04 7.19 7.06 1pn5A14 GLU 133 H -1.39 0.64 -0.05 -0.55 8.60 7.25 1pn5A14 GLU 133 HA -2.14 0.02 0.20 -0.75 4.29 1.61 1pn5A14 GLU 133 HB2 -1.16 -0.02 0.07 -0.04 2.09 0.94 1pn5A14 GLU 133 HB3 -1.58 0.05 0.15 -0.04 1.99 0.58 1pn5A14 GLU 133 HG2 -1.03 0.04 0.00 -0.04 2.34 1.31 1pn5A14 GLU 133 HG3 -0.58 0.00 -0.25 -0.04 2.34 1.47 1pn5A14 GLN 134 H -0.55 0.14 -0.34 -0.55 8.47 7.16 1pn5A14 GLN 134 HA -0.23 0.08 0.51 -0.75 4.36 3.97 1pn5A14 GLN 134 HB2 -0.20 0.11 0.14 -0.04 2.15 2.16 1pn5A14 GLN 134 HB3 -0.13 -0.01 -0.01 -0.04 2.02 1.83 1pn5A14 GLN 134 HG2 -0.31 -0.03 -0.02 -0.04 2.40 2.01 1pn5A14 GLN 134 HG3 -0.14 0.00 -0.03 -0.04 2.39 2.18 1pn5A14 GLN 134 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.86 1pn5A14 GLN 134 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.57 1pn5A14 MET 135 H -0.11 0.48 -0.01 -0.55 8.47 8.29 1pn5A14 MET 135 HA 0.00 0.07 0.32 -0.75 4.52 4.16 1pn5A14 MET 135 HB2 0.15 -0.04 0.09 -0.04 2.15 2.32 1pn5A14 MET 135 HB3 0.12 -0.07 0.12 -0.04 2.03 2.16 1pn5A14 MET 135 HG2 0.03 -0.01 -0.05 -0.04 2.63 2.56 1pn5A14 MET 135 HG3 0.07 0.20 0.04 -0.04 2.56 2.83 1pn5A14 MET 135 HE3 0.26 -0.02 -0.06 -0.04 2.10 2.24 1pn5A14 GLY 136 H -0.08 0.47 -0.42 -0.55 8.43 7.86 1pn5A14 GLY 136 HA2 0.07 0.07 0.22 -0.51 4.01 3.86 1pn5A14 GLY 136 HA3 0.09 0.08 0.49 -0.51 4.01 4.16 1pn5A14 LEU 137 H 0.27 0.20 -0.20 -0.55 8.37 8.09 1pn5A14 LEU 137 HA 0.17 0.07 0.27 -0.75 4.35 4.11 1pn5A14 LEU 137 HB2 0.29 0.03 0.16 -0.04 1.64 2.08 1pn5A14 LEU 137 HB3 0.16 -0.15 0.06 -0.04 1.64 1.67 1pn5A14 LEU 137 HG 0.37 -0.02 -0.01 -0.04 1.64 1.95 1pn5A14 LEU 137 HD13 0.22 0.01 -0.05 -0.04 0.93 1.07 1pn5A14 LEU 137 HD23 0.22 0.05 -0.09 -0.04 0.89 1.02 1pn5A14 ARG 138 H 0.13 0.47 0.38 -0.55 8.46 8.88 1pn5A14 ARG 138 HA -0.58 0.09 0.27 -0.75 4.34 3.37 1pn5A14 ARG 138 HB2 -0.01 0.13 0.21 -0.04 1.90 2.18 1pn5A14 ARG 138 HB3 -0.12 -0.04 0.07 -0.04 1.80 1.67 1pn5A14 ARG 138 HG2 -0.15 0.01 -0.00 -0.04 1.67 1.49 1pn5A14 ARG 138 HG3 -0.44 -0.03 0.02 -0.04 1.67 1.17 1pn5A14 ARG 138 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1pn5A14 ARG 138 HD3 0.05 0.04 0.04 -0.04 3.22 3.31 1pn5A14 SER 139 H -0.08 0.16 -0.05 -0.55 8.46 7.94 1pn5A14 SER 139 HA -0.13 0.08 0.21 -0.75 4.49 3.90 1pn5A14 SER 139 HB2 -0.10 0.04 0.07 -0.04 3.95 3.92 1pn5A14 SER 139 HB3 -0.10 0.04 0.09 -0.04 3.93 3.92 1pn5A14 LEU 140 H -0.07 0.21 -0.56 -0.55 8.37 7.41 1pn5A14 LEU 140 HA 0.07 0.06 0.40 -0.75 4.35 4.12 1pn5A14 LEU 140 HB2 0.11 0.17 0.14 -0.04 1.64 2.01 1pn5A14 LEU 140 HB3 0.09 0.06 -0.00 -0.04 1.64 1.74 1pn5A14 LEU 140 HG 0.26 0.03 0.01 -0.04 1.64 1.89 1pn5A14 LEU 140 HD13 0.32 0.04 0.03 -0.04 0.93 1.28 1pn5A14 LEU 140 HD23 -0.33 -0.04 -0.05 -0.04 0.89 0.43 1pn5A14 CYS 141 H -0.17 0.32 0.02 -0.55 8.50 8.12 1pn5A14 CYS 141 HA -0.25 0.04 0.33 -0.75 4.58 3.95 1pn5A14 CYS 141 HB2 -0.50 0.03 0.12 -0.04 2.97 2.58 1pn5A14 CYS 141 HB3 -1.04 0.07 0.07 -0.04 2.97 2.03 1pn5A14 ALA 142 H -0.30 0.39 -0.29 -0.55 8.40 7.65 1pn5A14 ALA 142 HA -0.18 0.06 0.41 -0.75 4.34 3.88 1pn5A14 ALA 142 HB3 -0.17 0.02 0.05 -0.04 1.41 1.27 1pn5A14 GLN 143 H -0.04 0.71 0.04 -0.55 8.47 8.63 1pn5A14 GLN 143 HA 0.05 -0.02 0.35 -0.75 4.36 3.99 1pn5A14 GLN 143 HB2 0.19 0.12 0.17 -0.04 2.15 2.59 1pn5A14 GLN 143 HB3 0.17 -0.05 0.10 -0.04 2.02 2.21 1pn5A14 GLN 143 HG2 0.01 -0.03 0.06 -0.04 2.40 2.39 1pn5A14 GLN 143 HG3 -0.02 -0.02 0.13 -0.04 2.39 2.44 1pn5A14 GLN 143 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.90 1pn5A14 GLN 143 HE22 -0.06 -0.02 0.00 -0.04 7.69 7.57 1pn5A14 ALA 144 H -0.03 0.50 -0.39 -0.55 8.40 7.93 1pn5A14 ALA 144 HA -0.09 0.01 0.60 -0.75 4.34 4.11 1pn5A14 ALA 144 HB3 -0.16 0.00 0.07 -0.04 1.41 1.28 1pn5A14 GLN 145 H -0.00 0.45 -0.23 -0.55 8.47 8.14 1pn5A14 GLN 145 HA 0.04 0.12 0.78 -0.75 4.36 4.54 1pn5A14 GLN 145 HB2 -0.06 0.18 0.12 -0.04 2.15 2.35 1pn5A14 GLN 145 HB3 -0.02 -0.06 0.09 -0.04 2.02 1.98 1pn5A14 GLN 145 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 1pn5A14 GLN 145 HG3 -0.06 -0.04 -0.38 -0.04 2.39 1.86 1pn5A14 GLN 145 HE21 -0.15 0.42 0.00 -0.04 6.97 7.21 1pn5A14 GLN 145 HE22 -0.09 -0.09 -0.06 -0.04 7.69 7.41 1pn5A14 GLU 146 H 0.01 0.27 0.17 -0.55 8.60 8.51 1pn5A14 GLU 146 HA -0.01 0.07 0.38 -0.75 4.29 3.97 1pn5A14 GLU 146 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 1pn5A14 GLU 146 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 1pn5A14 GLU 146 HG2 -0.04 0.07 -0.05 -0.04 2.34 2.28 1pn5A14 GLU 146 HG3 -0.03 -0.10 -0.32 -0.04 2.34 1.85 1pn5A14 GLY 147 H 0.03 0.12 -0.96 -0.55 8.43 7.07 1pn5A14 GLY 147 HA2 0.03 0.04 0.14 -0.51 4.01 3.70 1pn5A14 GLY 147 HA3 0.01 0.13 0.61 -0.51 4.01 4.25 1pn5A14 ALA 148 H 0.06 0.07 -0.18 -0.55 8.40 7.80 1pn5A14 ALA 148 HA -0.02 0.06 0.57 -0.75 4.34 4.20 1pn5A14 ALA 148 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 1pn5A14 GLY 149 H -0.08 0.45 0.29 -0.55 8.43 8.55 1pn5A14 GLY 149 HA2 0.02 -0.03 0.20 -0.51 4.01 3.69 1pn5A14 GLY 149 HA3 0.04 0.07 0.43 -0.51 4.01 4.03 1pn5A14 HIS 150 H 0.09 0.34 0.21 -0.55 8.41 8.50 1pn5A14 HIS 150 HA 0.01 0.11 0.31 -0.75 4.63 4.30 1pn5A14 HIS 150 HB2 0.00 -0.07 -0.11 -0.04 3.26 3.05 1pn5A14 HIS 150 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.15 1pn5A14 HIS 150 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1pn5A14 HIS 150 HE1 0.01 -0.01 0.06 -0.04 7.75 7.77 1pn5A14 SER 151 H 0.00 0.34 0.05 -0.55 8.46 8.30 1pn5A14 SER 151 HA 0.02 0.18 0.52 -0.75 4.49 4.45 1pn5A14 SER 151 HB2 0.03 -0.01 -0.27 -0.04 3.95 3.66 1pn5A14 SER 151 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95