============================================================================= 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 1.538 4.195 1.007 -99.200 -91.000 TRP6 6 1.020 0.785 4.993 -1.129 -99.200 -91.000 TYR 12 0.840 11.329 10.363 -1.899 -99.200 -91.000 PHE 15 1.000 15.352 6.784 -9.111 -99.200 -91.000 PHE 24 1.000 13.881 -0.486 -1.373 -99.200 -91.000 HIS 33 0.900 16.582 -9.303 10.577 -99.200 -91.000 TYR 56 0.840 4.942 -6.430 0.663 -99.200 -91.000 TYR 61 0.840 9.123 -5.654 6.801 -99.200 -91.000 TRP 67 1.040 11.414 6.698 4.463 -99.200 -91.000 TRP6 67 1.020 11.116 6.108 2.157 -99.200 -91.000 HIS 72 0.900 21.054 -1.848 5.771 -99.200 -91.000 TRP 74 1.040 16.366 3.446 -1.844 -99.200 -91.000 TRP6 74 1.020 14.997 5.095 -0.786 -99.200 -91.000 HIS 92 0.900 14.331 16.472 9.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pn5A4 MET 59 H -0.01 -0.07 0.08 -0.55 8.47 7.91 1pn5A4 MET 59 HA 0.03 0.04 0.15 -0.75 4.52 3.99 1pn5A4 MET 59 HB2 0.04 0.02 0.16 -0.04 2.15 2.32 1pn5A4 MET 59 HB3 0.01 0.03 0.06 -0.04 2.03 2.08 1pn5A4 MET 59 HG2 -0.04 0.02 -0.02 -0.04 2.63 2.56 1pn5A4 MET 59 HG3 -0.05 -0.12 -0.18 -0.04 2.56 2.17 1pn5A4 MET 59 HE3 0.06 -0.01 -0.00 -0.04 2.10 2.10 1pn5A4 ALA 60 H 0.02 0.15 0.07 -0.55 8.40 8.09 1pn5A4 ALA 60 HA 0.08 0.01 0.31 -0.75 4.34 3.98 1pn5A4 ALA 60 HB3 0.13 0.09 -0.05 -0.04 1.41 1.54 1pn5A4 GLY 61 H -0.08 0.03 -0.35 -0.55 8.43 7.49 1pn5A4 GLY 61 HA2 -0.84 0.09 0.81 -0.51 4.01 3.56 1pn5A4 GLY 61 HA3 -0.36 0.13 0.21 -0.51 4.01 3.48 1pn5A4 GLY 62 H -0.30 0.05 -0.05 -0.55 8.43 7.58 1pn5A4 GLY 62 HA2 -0.27 0.25 0.78 -0.51 4.01 4.26 1pn5A4 GLY 62 HA3 -0.16 0.06 0.25 -0.51 4.01 3.65 1pn5A4 ALA 63 H -0.14 -0.02 0.07 -0.55 8.40 7.76 1pn5A4 ALA 63 HA -0.09 0.20 0.39 -0.75 4.34 4.09 1pn5A4 ALA 63 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1pn5A4 TRP 64 H -0.36 -0.09 -0.33 -0.55 7.97 6.65 1pn5A4 TRP 64 HA -0.27 0.30 0.62 -0.75 4.62 4.51 1pn5A4 TRP 64 HB2 -0.12 -0.02 -0.08 -0.04 3.23 2.96 1pn5A4 TRP 64 HB3 -0.12 0.12 -0.12 -0.04 3.23 3.07 1pn5A4 TRP 64 HD1 -0.03 0.05 -0.14 -0.04 7.22 7.06 1pn5A4 TRP 64 HE1 0.01 0.56 0.32 -0.04 10.20 11.05 1pn5A4 TRP 64 HE3 -0.02 0.09 -0.04 -0.04 7.59 7.57 1pn5A4 TRP 64 HZ2 0.01 0.10 0.07 -0.04 7.44 7.58 1pn5A4 TRP 64 HZ3 0.01 0.01 0.03 -0.04 7.13 7.14 1pn5A4 TRP 64 HH2 0.01 0.01 0.04 -0.04 7.19 7.21 1pn5A4 GLY 65 H -0.57 0.05 -0.06 -0.55 8.43 7.31 1pn5A4 GLY 65 HA2 -0.30 0.08 0.28 -0.51 4.01 3.57 1pn5A4 GLY 65 HA3 -0.14 0.13 0.32 -0.51 4.01 3.81 1pn5A4 ARG 66 H 0.02 0.24 0.22 -0.55 8.46 8.40 1pn5A4 ARG 66 HA 0.15 0.02 0.35 -0.75 4.34 4.10 1pn5A4 ARG 66 HB2 0.07 0.08 0.17 -0.04 1.90 2.18 1pn5A4 ARG 66 HB3 0.26 0.06 -0.03 -0.04 1.80 2.05 1pn5A4 ARG 66 HG2 0.12 0.07 0.03 -0.04 1.67 1.84 1pn5A4 ARG 66 HG3 0.12 -0.04 0.07 -0.04 1.67 1.79 1pn5A4 ARG 66 HD2 0.03 0.03 0.06 -0.04 3.22 3.30 1pn5A4 ARG 66 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 1pn5A4 LEU 67 H 0.07 0.47 -0.57 -0.55 8.37 7.79 1pn5A4 LEU 67 HA -0.02 0.08 0.30 -0.75 4.35 3.96 1pn5A4 LEU 67 HB2 0.00 0.06 -0.17 -0.04 1.64 1.50 1pn5A4 LEU 67 HB3 0.06 -0.05 -0.22 -0.04 1.64 1.39 1pn5A4 LEU 67 HG -0.46 -0.03 -0.01 -0.04 1.64 1.10 1pn5A4 LEU 67 HD13 -1.57 0.04 0.05 -0.04 0.93 -0.60 1pn5A4 LEU 67 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.68 1pn5A4 ALA 68 H 0.31 0.51 -0.38 -0.55 8.40 8.30 1pn5A4 ALA 68 HA 0.05 -0.01 0.02 -0.75 4.34 3.65 1pn5A4 ALA 68 HB3 0.14 0.00 -0.02 -0.04 1.41 1.49 1pn5A4 CYS 69 H 0.23 0.55 -0.33 -0.55 8.50 8.41 1pn5A4 CYS 69 HA 0.10 0.05 0.48 -0.75 4.58 4.45 1pn5A4 CYS 69 HB2 0.08 -0.00 0.11 -0.04 2.97 3.11 1pn5A4 CYS 69 HB3 -0.02 0.10 0.10 -0.04 2.97 3.11 1pn5A4 TYR 70 H 0.51 0.41 -0.07 -0.55 8.29 8.58 1pn5A4 TYR 70 HA 0.21 0.03 0.44 -0.75 4.56 4.48 1pn5A4 TYR 70 HB2 0.58 0.16 0.06 -0.04 3.06 3.82 1pn5A4 TYR 70 HB3 0.49 -0.03 0.08 -0.04 2.98 3.48 1pn5A4 TYR 70 HD2 0.13 0.04 0.01 -0.04 7.15 7.29 1pn5A4 TYR 70 HE2 0.12 -0.01 -0.18 -0.04 6.85 6.74 1pn5A4 LEU 71 H 0.27 0.21 -0.85 -0.55 8.37 7.45 1pn5A4 LEU 71 HA 0.18 0.12 0.69 -0.75 4.35 4.59 1pn5A4 LEU 71 HB2 0.06 -0.04 0.02 -0.04 1.64 1.64 1pn5A4 LEU 71 HB3 0.01 -0.08 0.11 -0.04 1.64 1.65 1pn5A4 LEU 71 HG 0.30 0.14 -0.27 -0.04 1.64 1.77 1pn5A4 LEU 71 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.70 1pn5A4 LEU 71 HD23 0.02 0.05 -0.19 -0.04 0.89 0.73 1pn5A4 GLU 72 H 0.15 0.29 -0.08 -0.55 8.60 8.41 1pn5A4 GLU 72 HA 0.00 0.12 0.87 -0.75 4.29 4.53 1pn5A4 GLU 72 HB2 0.05 -0.06 0.09 -0.04 2.09 2.13 1pn5A4 GLU 72 HB3 0.07 0.03 0.24 -0.04 1.99 2.30 1pn5A4 GLU 72 HG2 0.04 0.04 -0.15 -0.04 2.34 2.23 1pn5A4 GLU 72 HG3 0.01 -0.02 0.10 -0.04 2.34 2.40 1pn5A4 PHE 73 H 0.21 0.27 0.12 -0.55 8.34 8.39 1pn5A4 PHE 73 HA -0.01 0.05 0.39 -0.75 4.62 4.30 1pn5A4 PHE 73 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.15 1pn5A4 PHE 73 HB3 -0.03 0.09 0.15 -0.04 3.06 3.23 1pn5A4 PHE 73 HD2 -0.01 0.12 -0.02 -0.04 7.28 7.33 1pn5A4 PHE 73 HE2 -0.04 0.00 -0.06 -0.04 7.38 7.24 1pn5A4 PHE 73 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 1pn5A4 LEU 74 H -0.39 0.07 -0.51 -0.55 8.37 7.00 1pn5A4 LEU 74 HA -0.55 0.15 0.77 -0.75 4.35 3.97 1pn5A4 LEU 74 HB2 -0.39 -0.10 0.09 -0.04 1.64 1.20 1pn5A4 LEU 74 HB3 -1.56 0.05 -0.10 -0.04 1.64 -0.01 1pn5A4 LEU 74 HG -0.10 -0.11 -0.20 -0.04 1.64 1.19 1pn5A4 LEU 74 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 1pn5A4 LEU 74 HD23 0.01 0.05 -0.09 -0.04 0.89 0.82 1pn5A4 LYS 75 H -0.17 0.10 0.19 -0.55 8.42 7.98 1pn5A4 LYS 75 HA -0.07 0.29 0.74 -0.75 4.32 4.53 1pn5A4 LYS 75 HB2 -0.08 0.05 0.08 -0.04 1.87 1.88 1pn5A4 LYS 75 HB3 -0.05 -0.10 0.19 -0.04 1.79 1.80 1pn5A4 LYS 75 HG2 -0.04 0.02 0.12 -0.04 1.46 1.52 1pn5A4 LYS 75 HG3 -0.06 0.16 -0.15 -0.04 1.46 1.37 1pn5A4 LYS 75 HD2 -0.03 -0.04 0.05 -0.04 1.69 1.63 1pn5A4 LYS 75 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 1pn5A4 LYS 75 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 1pn5A4 LYS 75 HE3 -0.04 0.08 -0.03 -0.04 2.99 2.96 1pn5A4 LYS 76 H -0.03 0.31 0.16 -0.55 8.42 8.30 1pn5A4 LYS 76 HA -0.01 -0.06 0.35 -0.75 4.32 3.84 1pn5A4 LYS 76 HB2 -0.01 0.07 0.13 -0.04 1.87 2.02 1pn5A4 LYS 76 HB3 -0.02 0.06 0.15 -0.04 1.79 1.94 1pn5A4 LYS 76 HG2 -0.01 0.06 -0.22 -0.04 1.46 1.24 1pn5A4 LYS 76 HG3 -0.01 0.07 -0.01 -0.04 1.46 1.47 1pn5A4 LYS 76 HD2 -0.02 0.05 0.09 -0.04 1.69 1.76 1pn5A4 LYS 76 HD3 -0.03 -0.16 0.07 -0.04 1.68 1.52 1pn5A4 LYS 76 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 1pn5A4 LYS 76 HE3 -0.02 0.03 0.02 -0.04 2.99 2.99 1pn5A4 GLU 77 H -0.03 -0.03 -0.66 -0.55 8.60 7.33 1pn5A4 GLU 77 HA -0.01 0.12 0.55 -0.75 4.29 4.20 1pn5A4 GLU 77 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1pn5A4 GLU 77 HB3 -0.05 -0.08 0.07 -0.04 1.99 1.89 1pn5A4 GLU 77 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.27 1pn5A4 GLU 77 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 1pn5A4 GLU 78 H -0.02 0.32 0.14 -0.55 8.60 8.50 1pn5A4 GLU 78 HA 0.06 0.15 0.75 -0.75 4.29 4.49 1pn5A4 GLU 78 HB2 0.03 -0.03 -0.01 -0.04 2.09 2.04 1pn5A4 GLU 78 HB3 0.12 0.03 0.04 -0.04 1.99 2.15 1pn5A4 GLU 78 HG2 0.05 0.14 -0.08 -0.04 2.34 2.41 1pn5A4 GLU 78 HG3 0.02 -0.12 -0.44 -0.04 2.34 1.76 1pn5A4 LEU 79 H 0.00 0.50 0.15 -0.55 8.37 8.48 1pn5A4 LEU 79 HA 0.12 0.10 0.39 -0.75 4.35 4.21 1pn5A4 LEU 79 HB2 -0.03 0.07 -0.28 -0.04 1.64 1.37 1pn5A4 LEU 79 HB3 -0.00 -0.11 -0.43 -0.04 1.64 1.05 1pn5A4 LEU 79 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 1pn5A4 LEU 79 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1pn5A4 LEU 79 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 1pn5A4 LYS 80 H 0.03 0.04 -0.38 -0.55 8.42 7.56 1pn5A4 LYS 80 HA 0.03 0.09 0.55 -0.75 4.32 4.24 1pn5A4 LYS 80 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 1pn5A4 LYS 80 HB3 0.02 0.11 0.01 -0.04 1.79 1.89 1pn5A4 LYS 80 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 1pn5A4 LYS 80 HG3 0.01 0.00 -0.30 -0.04 1.46 1.13 1pn5A4 LYS 80 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1pn5A4 LYS 80 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 1pn5A4 LYS 80 HE2 -0.00 0.02 -0.13 -0.04 2.99 2.84 1pn5A4 LYS 80 HE3 0.00 -0.09 -0.10 -0.04 2.99 2.76 1pn5A4 GLU 81 H 0.05 0.15 -0.16 -0.55 8.60 8.09 1pn5A4 GLU 81 HA 0.02 0.03 0.35 -0.75 4.29 3.93 1pn5A4 GLU 81 HB2 0.07 0.01 0.22 -0.04 2.09 2.36 1pn5A4 GLU 81 HB3 0.05 0.04 0.08 -0.04 1.99 2.12 1pn5A4 GLU 81 HG2 0.03 0.08 0.11 -0.04 2.34 2.51 1pn5A4 GLU 81 HG3 0.02 -0.00 0.08 -0.04 2.34 2.39 1pn5A4 PHE 82 H 0.21 0.66 -0.31 -0.55 8.34 8.35 1pn5A4 PHE 82 HA 0.00 0.04 0.29 -0.75 4.62 4.20 1pn5A4 PHE 82 HB2 0.10 0.02 0.05 -0.04 3.15 3.27 1pn5A4 PHE 82 HB3 0.02 0.12 0.11 -0.04 3.06 3.27 1pn5A4 PHE 82 HD2 -0.03 0.00 -0.21 -0.04 7.28 7.01 1pn5A4 PHE 82 HE2 -0.85 0.02 -0.10 -0.04 7.38 6.41 1pn5A4 PHE 82 HZ -0.70 -0.08 0.00 -0.04 7.32 6.50 1pn5A4 GLN 83 H 0.17 0.45 -0.08 -0.55 8.47 8.47 1pn5A4 GLN 83 HA 0.08 -0.01 0.37 -0.75 4.36 4.04 1pn5A4 GLN 83 HB2 0.00 -0.03 0.14 -0.04 2.15 2.23 1pn5A4 GLN 83 HB3 0.07 -0.05 0.14 -0.04 2.02 2.15 1pn5A4 GLN 83 HG2 0.04 0.07 0.24 -0.04 2.40 2.70 1pn5A4 GLN 83 HG3 0.01 0.09 -0.10 -0.04 2.39 2.35 1pn5A4 GLN 83 HE21 -0.04 -0.10 0.09 -0.04 6.97 6.88 1pn5A4 GLN 83 HE22 -0.08 0.17 0.14 -0.04 7.69 7.88 1pn5A4 LEU 84 H -0.02 0.31 -0.72 -0.55 8.37 7.39 1pn5A4 LEU 84 HA -0.02 0.10 0.72 -0.75 4.35 4.40 1pn5A4 LEU 84 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1pn5A4 LEU 84 HB3 -0.00 0.13 -0.04 -0.04 1.64 1.68 1pn5A4 LEU 84 HG -0.02 0.05 0.13 -0.04 1.64 1.75 1pn5A4 LEU 84 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 1pn5A4 LEU 84 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1pn5A4 LEU 85 H -0.08 0.81 0.21 -0.55 8.37 8.76 1pn5A4 LEU 85 HA -0.07 0.03 0.28 -0.75 4.35 3.84 1pn5A4 LEU 85 HB2 -0.18 0.09 0.10 -0.04 1.64 1.61 1pn5A4 LEU 85 HB3 -0.10 -0.04 0.06 -0.04 1.64 1.51 1pn5A4 LEU 85 HG -0.03 0.01 0.12 -0.04 1.64 1.70 1pn5A4 LEU 85 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1pn5A4 LEU 85 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1pn5A4 LEU 86 H -0.22 0.34 -0.59 -0.55 8.37 7.35 1pn5A4 LEU 86 HA -0.30 -0.01 0.42 -0.75 4.35 3.70 1pn5A4 LEU 86 HB2 -0.42 0.04 0.04 -0.04 1.64 1.25 1pn5A4 LEU 86 HB3 -0.11 0.06 0.01 -0.04 1.64 1.56 1pn5A4 LEU 86 HG 0.02 0.03 -0.22 -0.04 1.64 1.44 1pn5A4 LEU 86 HD13 -0.24 -0.03 -0.09 -0.04 0.93 0.53 1pn5A4 LEU 86 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1pn5A4 ALA 87 H -0.05 0.37 -0.17 -0.55 8.40 8.00 1pn5A4 ALA 87 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 1pn5A4 ALA 87 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1pn5A4 ASN 88 H -0.07 0.14 -0.78 -0.55 8.53 7.27 1pn5A4 ASN 88 HA -0.04 0.05 0.39 -0.75 4.76 4.41 1pn5A4 ASN 88 HB2 -0.04 -0.03 -0.03 -0.04 2.88 2.74 1pn5A4 ASN 88 HB3 -0.05 0.13 0.08 -0.04 2.79 2.92 1pn5A4 ASN 88 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.93 1pn5A4 ASN 88 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63 1pn5A4 LYS 89 H -0.11 0.34 -0.18 -0.55 8.42 7.91 1pn5A4 LYS 89 HA -0.11 0.08 0.79 -0.75 4.32 4.34 1pn5A4 LYS 89 HB2 -0.12 -0.05 0.07 -0.04 1.87 1.72 1pn5A4 LYS 89 HB3 -0.17 0.10 0.17 -0.04 1.79 1.85 1pn5A4 LYS 89 HG2 -0.39 -0.07 -0.01 -0.04 1.46 0.94 1pn5A4 LYS 89 HG3 -0.28 -0.02 -0.27 -0.04 1.46 0.85 1pn5A4 LYS 89 HD2 -0.20 -0.06 -0.03 -0.04 1.69 1.35 1pn5A4 LYS 89 HD3 -0.14 0.06 0.05 -0.04 1.68 1.61 1pn5A4 LYS 89 HE2 -0.23 0.04 0.03 -0.04 2.99 2.79 1pn5A4 LYS 89 HE3 -1.39 -0.03 -0.00 -0.04 2.99 1.52 1pn5A4 ALA 90 H -0.18 0.33 -0.01 -0.55 8.40 7.99 1pn5A4 ALA 90 HA -0.54 -0.05 0.29 -0.75 4.34 3.29 1pn5A4 ALA 90 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1pn5A4 HIS 91 H -0.12 -0.03 0.16 -0.55 8.41 7.88 1pn5A4 HIS 91 HA 0.01 0.24 0.79 -0.75 4.63 4.92 1pn5A4 HIS 91 HB2 0.01 -0.05 0.06 -0.04 3.26 3.23 1pn5A4 HIS 91 HB3 -0.00 0.00 0.00 -0.04 3.20 3.16 1pn5A4 HIS 91 HD2 0.02 -0.04 0.06 -0.04 6.97 6.97 1pn5A4 HIS 91 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.66 1pn5A4 SER 92 H 0.12 0.10 0.22 -0.55 8.46 8.34 1pn5A4 SER 92 HA 0.01 0.13 0.78 -0.75 4.49 4.65 1pn5A4 SER 92 HB2 0.05 0.00 0.01 -0.04 3.95 3.97 1pn5A4 SER 92 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 1pn5A4 ARG 93 H -0.04 0.07 -0.04 -0.55 8.46 7.90 1pn5A4 ARG 93 HA -0.20 0.21 0.80 -0.75 4.34 4.39 1pn5A4 ARG 93 HB2 -0.07 0.05 0.09 -0.04 1.90 1.92 1pn5A4 ARG 93 HB3 -0.13 0.04 0.11 -0.04 1.80 1.78 1pn5A4 ARG 93 HG2 -0.29 0.02 -0.06 -0.04 1.67 1.30 1pn5A4 ARG 93 HG3 -0.15 0.00 -0.47 -0.04 1.67 1.01 1pn5A4 ARG 93 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1pn5A4 ARG 93 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.07 1pn5A4 SER 94 H -0.06 0.28 0.01 -0.55 8.46 8.14 1pn5A4 SER 94 HA -0.04 0.13 0.80 -0.75 4.49 4.63 1pn5A4 SER 94 HB2 -0.07 0.02 -0.08 -0.04 3.95 3.79 1pn5A4 SER 94 HB3 -0.04 -0.00 0.18 -0.04 3.93 4.03 1pn5A4 SER 95 H -0.02 0.12 -0.10 -0.55 8.46 7.91 1pn5A4 SER 95 HA -0.01 0.04 0.26 -0.75 4.49 4.01 1pn5A4 SER 95 HB2 -0.01 0.23 0.05 -0.04 3.95 4.18 1pn5A4 SER 95 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.97 1pn5A4 SER 96 H -0.01 0.17 0.08 -0.55 8.46 8.16 1pn5A4 SER 96 HA -0.01 0.05 0.75 -0.75 4.49 4.52 1pn5A4 SER 96 HB2 -0.00 0.05 0.11 -0.04 3.95 4.06 1pn5A4 SER 96 HB3 -0.00 0.04 0.14 -0.04 3.93 4.06 1pn5A4 GLY 97 H -0.01 0.21 -0.00 -0.55 8.43 8.08 1pn5A4 GLY 97 HA2 -0.01 0.17 0.69 -0.51 4.01 4.36 1pn5A4 GLY 97 HA3 -0.01 0.10 0.21 -0.51 4.01 3.80 1pn5A4 GLU 98 H 0.00 -0.02 -0.05 -0.55 8.60 7.99 1pn5A4 GLU 98 HA 0.01 -0.00 0.34 -0.75 4.29 3.88 1pn5A4 GLU 98 HB2 0.01 0.20 -0.00 -0.04 2.09 2.25 1pn5A4 GLU 98 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1pn5A4 GLU 98 HG2 0.00 -0.09 -0.03 -0.04 2.34 2.18 1pn5A4 GLU 98 HG3 0.00 0.02 -0.23 -0.04 2.34 2.10 1pn5A4 THR 99 H 0.01 0.08 0.21 -0.55 8.28 8.03 1pn5A4 THR 99 HA 0.01 0.13 0.81 -0.75 4.39 4.58 1pn5A4 THR 99 HB 0.01 0.08 0.08 -0.04 4.32 4.45 1pn5A4 THR 99 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 1pn5A4 PRO 100 HA 0.00 0.05 0.38 -0.51 4.44 4.37 1pn5A4 PRO 100 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 1pn5A4 PRO 100 HB3 0.00 0.03 0.07 -0.04 2.02 2.07 1pn5A4 PRO 100 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 1pn5A4 PRO 100 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1pn5A4 PRO 100 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 1pn5A4 PRO 100 HD3 0.00 0.19 0.14 -0.04 3.65 3.94 1pn5A4 ALA 101 H 0.00 0.03 0.08 -0.55 8.40 7.96 1pn5A4 ALA 101 HA -0.00 -0.05 0.35 -0.75 4.34 3.88 1pn5A4 ALA 101 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1pn5A4 GLN 102 H -0.01 0.05 0.10 -0.55 8.47 8.07 1pn5A4 GLN 102 HA -0.01 0.16 0.50 -0.75 4.36 4.25 1pn5A4 GLN 102 HB2 -0.02 0.10 -0.03 -0.04 2.15 2.16 1pn5A4 GLN 102 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1pn5A4 GLN 102 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.32 1pn5A4 GLN 102 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.32 1pn5A4 GLN 102 HE21 -0.01 0.04 0.00 -0.04 6.97 6.97 1pn5A4 GLN 102 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 1pn5A4 PRO 103 HA -0.02 0.08 0.52 -0.51 4.44 4.52 1pn5A4 PRO 103 HB2 -0.08 -0.04 -0.08 -0.04 2.28 2.04 1pn5A4 PRO 103 HB3 -0.03 0.07 0.05 -0.04 2.02 2.08 1pn5A4 PRO 103 HG2 -0.09 -0.00 0.13 -0.04 2.03 2.03 1pn5A4 PRO 103 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 1pn5A4 PRO 103 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1pn5A4 PRO 103 HD3 -0.01 0.29 0.22 -0.04 3.65 4.11 1pn5A4 GLU 104 H -0.03 0.19 0.05 -0.55 8.60 8.27 1pn5A4 GLU 104 HA -0.03 0.14 0.60 -0.75 4.29 4.25 1pn5A4 GLU 104 HB2 -0.02 0.01 0.17 -0.04 2.09 2.22 1pn5A4 GLU 104 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 1pn5A4 GLU 104 HG2 -0.02 0.09 -0.16 -0.04 2.34 2.22 1pn5A4 GLU 104 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 1pn5A4 LYS 105 H -0.07 0.56 -0.22 -0.55 8.42 8.15 1pn5A4 LYS 105 HA -0.05 0.08 0.48 -0.75 4.32 4.08 1pn5A4 LYS 105 HB2 -0.14 0.05 0.04 -0.04 1.87 1.77 1pn5A4 LYS 105 HB3 -0.09 -0.12 0.03 -0.04 1.79 1.57 1pn5A4 LYS 105 HG2 -0.05 -0.02 -0.07 -0.04 1.46 1.29 1pn5A4 LYS 105 HG3 -0.04 0.18 -0.05 -0.04 1.46 1.51 1pn5A4 LYS 105 HD2 -0.05 -0.20 -0.62 -0.04 1.69 0.77 1pn5A4 LYS 105 HD3 -0.09 0.04 -0.16 -0.04 1.68 1.43 1pn5A4 LYS 105 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 1pn5A4 LYS 105 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.87 1pn5A4 THR 106 H -0.04 0.21 -0.17 -0.55 8.28 7.73 1pn5A4 THR 106 HA -0.05 0.12 0.26 -0.75 4.39 3.96 1pn5A4 THR 106 HB -0.04 0.18 0.05 -0.04 4.32 4.47 1pn5A4 THR 106 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.18 1pn5A4 SER 107 H -0.07 0.25 0.00 -0.55 8.46 8.09 1pn5A4 SER 107 HA -0.04 0.24 0.75 -0.75 4.49 4.68 1pn5A4 SER 107 HB2 -0.06 -0.11 0.06 -0.04 3.95 3.80 1pn5A4 SER 107 HB3 -0.04 0.03 0.06 -0.04 3.93 3.93 1pn5A4 GLY 108 H -0.04 0.35 0.16 -0.55 8.43 8.34 1pn5A4 GLY 108 HA2 -0.08 0.10 0.28 -0.51 4.01 3.80 1pn5A4 GLY 108 HA3 -0.04 0.23 0.31 -0.51 4.01 4.00 1pn5A4 MET 109 H -0.14 0.18 -0.06 -0.55 8.47 7.90 1pn5A4 MET 109 HA -1.07 0.05 0.31 -0.75 4.52 3.06 1pn5A4 MET 109 HB2 -0.11 0.07 0.06 -0.04 2.15 2.13 1pn5A4 MET 109 HB3 -0.03 0.02 0.08 -0.04 2.03 2.06 1pn5A4 MET 109 HG2 0.00 0.04 0.02 -0.04 2.63 2.65 1pn5A4 MET 109 HG3 -0.09 -0.13 -0.07 -0.04 2.56 2.23 1pn5A4 MET 109 HE3 0.00 -0.00 -0.24 -0.04 2.10 1.82 1pn5A4 GLU 110 H -0.21 0.21 -0.68 -0.55 8.60 7.36 1pn5A4 GLU 110 HA -0.14 0.19 0.76 -0.75 4.29 4.35 1pn5A4 GLU 110 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.98 1pn5A4 GLU 110 HB3 -0.09 -0.02 0.14 -0.04 1.99 1.97 1pn5A4 GLU 110 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 1pn5A4 GLU 110 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 1pn5A4 VAL 111 H -0.14 0.52 0.14 -0.55 8.24 8.20 1pn5A4 VAL 111 HA -0.02 0.05 0.34 -0.75 4.13 3.74 1pn5A4 VAL 111 HB -0.08 0.07 0.08 -0.04 2.12 2.14 1pn5A4 VAL 111 HG13 0.06 0.01 -0.00 -0.04 0.97 1.01 1pn5A4 VAL 111 HG23 -0.12 -0.01 0.00 -0.04 0.95 0.78 1pn5A4 ALA 112 H -0.35 0.40 -0.41 -0.55 8.40 7.49 1pn5A4 ALA 112 HA -0.24 0.08 0.49 -0.75 4.34 3.91 1pn5A4 ALA 112 HB3 -1.15 0.00 -0.01 -0.04 1.41 0.21 1pn5A4 SER 113 H -0.60 0.36 -0.12 -0.55 8.46 7.56 1pn5A4 SER 113 HA 0.33 0.07 0.58 -0.75 4.49 4.72 1pn5A4 SER 113 HB2 0.23 0.05 0.25 -0.04 3.95 4.44 1pn5A4 SER 113 HB3 0.03 0.07 0.22 -0.04 3.93 4.20 1pn5A4 TYR 114 H 0.07 0.50 -0.35 -0.55 8.29 7.96 1pn5A4 TYR 114 HA 0.02 0.05 0.32 -0.75 4.56 4.20 1pn5A4 TYR 114 HB2 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1pn5A4 TYR 114 HB3 -0.03 0.01 0.10 -0.04 2.98 3.01 1pn5A4 TYR 114 HD2 0.03 0.05 -0.01 -0.04 7.15 7.17 1pn5A4 TYR 114 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1pn5A4 LEU 115 H 0.16 0.65 -0.00 -0.55 8.37 8.64 1pn5A4 LEU 115 HA 0.04 0.02 0.42 -0.75 4.35 4.07 1pn5A4 LEU 115 HB2 0.08 0.14 0.24 -0.04 1.64 2.07 1pn5A4 LEU 115 HB3 0.07 -0.06 0.00 -0.04 1.64 1.61 1pn5A4 LEU 115 HG 0.25 0.05 0.07 -0.04 1.64 1.98 1pn5A4 LEU 115 HD13 0.11 -0.01 0.02 -0.04 0.93 1.02 1pn5A4 LEU 115 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 1pn5A4 VAL 116 H 0.07 0.47 -0.18 -0.55 8.24 8.05 1pn5A4 VAL 116 HA 0.09 0.00 0.19 -0.75 4.13 3.66 1pn5A4 VAL 116 HB 0.21 0.16 0.08 -0.04 2.12 2.53 1pn5A4 VAL 116 HG13 0.10 -0.07 -0.08 -0.04 0.97 0.88 1pn5A4 VAL 116 HG23 0.18 -0.00 -0.05 -0.04 0.95 1.04 1pn5A4 ALA 117 H 0.03 0.44 -0.30 -0.55 8.40 8.03 1pn5A4 ALA 117 HA 0.01 -0.03 0.50 -0.75 4.34 4.08 1pn5A4 ALA 117 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1pn5A4 GLN 118 H -0.17 0.62 -0.03 -0.55 8.47 8.34 1pn5A4 GLN 118 HA -0.20 0.03 0.40 -0.75 4.36 3.83 1pn5A4 GLN 118 HB2 -0.23 0.02 0.20 -0.04 2.15 2.09 1pn5A4 GLN 118 HB3 -0.56 -0.04 -0.03 -0.04 2.02 1.36 1pn5A4 GLN 118 HG2 -0.62 0.04 0.05 -0.04 2.40 1.83 1pn5A4 GLN 118 HG3 -1.19 -0.06 -0.04 -0.04 2.39 1.06 1pn5A4 GLN 118 HE21 -0.07 -0.03 -0.02 -0.04 6.97 6.81 1pn5A4 GLN 118 HE22 -0.12 -0.00 -0.03 -0.04 7.69 7.50 1pn5A4 TYR 119 H 0.17 0.59 0.10 -0.55 8.29 8.60 1pn5A4 TYR 119 HA -0.03 0.14 0.51 -0.75 4.56 4.42 1pn5A4 TYR 119 HB2 -0.01 0.07 0.01 -0.04 3.06 3.10 1pn5A4 TYR 119 HB3 -0.01 -0.12 0.07 -0.04 2.98 2.88 1pn5A4 TYR 119 HD2 -0.06 0.05 0.06 -0.04 7.15 7.17 1pn5A4 TYR 119 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.72 1pn5A4 GLY 120 H 0.08 0.24 -0.23 -0.55 8.43 7.98 1pn5A4 GLY 120 HA2 0.05 0.18 0.39 -0.51 4.01 4.12 1pn5A4 GLY 120 HA3 0.05 0.10 0.73 -0.51 4.01 4.38 1pn5A4 GLU 121 H 0.05 0.19 0.13 -0.55 8.60 8.43 1pn5A4 GLU 121 HA 0.06 0.05 0.04 -0.75 4.29 3.69 1pn5A4 GLU 121 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 1pn5A4 GLU 121 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 1pn5A4 GLU 121 HG2 0.03 -0.05 0.04 -0.04 2.34 2.33 1pn5A4 GLU 121 HG3 0.03 0.00 0.13 -0.04 2.34 2.47 1pn5A4 GLN 122 H 0.06 0.14 -0.19 -0.55 8.47 7.92 1pn5A4 GLN 122 HA 0.07 0.11 0.43 -0.75 4.36 4.22 1pn5A4 GLN 122 HB2 0.05 0.00 0.13 -0.04 2.15 2.29 1pn5A4 GLN 122 HB3 0.05 0.04 -0.00 -0.04 2.02 2.07 1pn5A4 GLN 122 HG2 0.05 0.01 0.03 -0.04 2.40 2.45 1pn5A4 GLN 122 HG3 0.04 -0.00 0.05 -0.04 2.39 2.43 1pn5A4 GLN 122 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 1pn5A4 GLN 122 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1pn5A4 ARG 123 H 0.06 0.26 -0.05 -0.55 8.46 8.17 1pn5A4 ARG 123 HA -0.02 -0.03 0.28 -0.75 4.34 3.81 1pn5A4 ARG 123 HB2 0.05 0.14 0.03 -0.04 1.90 2.08 1pn5A4 ARG 123 HB3 -0.24 0.01 0.01 -0.04 1.80 1.53 1pn5A4 ARG 123 HG2 0.10 0.08 0.03 -0.04 1.67 1.83 1pn5A4 ARG 123 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.61 1pn5A4 ARG 123 HD2 0.05 -0.18 0.02 -0.04 3.22 3.07 1pn5A4 ARG 123 HD3 0.09 0.15 0.05 -0.04 3.22 3.47 1pn5A4 ALA 124 H 0.05 0.24 -0.73 -0.55 8.40 7.42 1pn5A4 ALA 124 HA -0.02 0.03 0.28 -0.75 4.34 3.88 1pn5A4 ALA 124 HB3 0.08 0.07 -0.22 -0.04 1.41 1.30 1pn5A4 TRP 125 H 0.19 0.45 -0.41 -0.55 7.97 7.65 1pn5A4 TRP 125 HA -0.12 0.10 0.54 -0.75 4.62 4.39 1pn5A4 TRP 125 HB2 -0.02 0.05 0.04 -0.04 3.23 3.26 1pn5A4 TRP 125 HB3 -0.01 0.01 0.15 -0.04 3.23 3.34 1pn5A4 TRP 125 HD1 0.01 0.02 0.04 -0.04 7.22 7.25 1pn5A4 TRP 125 HE1 -0.01 0.08 0.09 -0.04 10.20 10.32 1pn5A4 TRP 125 HE3 -0.19 0.21 0.20 -0.04 7.59 7.77 1pn5A4 TRP 125 HZ2 -0.41 0.04 -0.00 -0.04 7.44 7.03 1pn5A4 TRP 125 HZ3 -0.28 -0.03 -0.04 -0.04 7.13 6.74 1pn5A4 TRP 125 HH2 0.05 -0.02 -0.02 -0.04 7.19 7.16 1pn5A4 ASP 126 H 0.16 0.61 0.24 -0.55 8.40 8.86 1pn5A4 ASP 126 HA 0.02 0.05 0.21 -0.75 4.63 4.15 1pn5A4 ASP 126 HB2 0.08 0.07 0.01 -0.04 2.71 2.83 1pn5A4 ASP 126 HB3 0.03 -0.10 -0.28 -0.04 2.70 2.31 1pn5A4 LEU 127 H -0.06 0.31 -0.29 -0.55 8.37 7.78 1pn5A4 LEU 127 HA -0.10 0.15 0.85 -0.75 4.35 4.50 1pn5A4 LEU 127 HB2 -0.15 0.02 0.08 -0.04 1.64 1.55 1pn5A4 LEU 127 HB3 -0.21 -0.00 0.16 -0.04 1.64 1.55 1pn5A4 LEU 127 HG -0.31 0.01 -0.14 -0.04 1.64 1.16 1pn5A4 LEU 127 HD13 -0.23 -0.00 -0.09 -0.04 0.93 0.57 1pn5A4 LEU 127 HD23 -0.54 -0.00 -0.06 -0.04 0.89 0.25 1pn5A4 ALA 128 H -0.12 0.29 -0.08 -0.55 8.40 7.94 1pn5A4 ALA 128 HA -0.13 0.00 0.29 -0.75 4.34 3.74 1pn5A4 ALA 128 HB3 -0.09 0.01 -0.06 -0.04 1.41 1.22 1pn5A4 LEU 129 H -0.33 0.79 -0.13 -0.55 8.37 8.15 1pn5A4 LEU 129 HA -0.20 0.00 0.33 -0.75 4.35 3.73 1pn5A4 LEU 129 HB2 -0.19 0.07 -0.06 -0.04 1.64 1.43 1pn5A4 LEU 129 HB3 -0.06 0.00 -0.14 -0.04 1.64 1.40 1pn5A4 LEU 129 HG -0.56 -0.04 -0.01 -0.04 1.64 1.00 1pn5A4 LEU 129 HD13 -0.83 0.00 -0.12 -0.04 0.93 -0.06 1pn5A4 LEU 129 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 1pn5A4 HIS 130 H 0.00 0.35 -0.35 -0.55 8.41 7.87 1pn5A4 HIS 130 HA -0.01 0.02 0.47 -0.75 4.63 4.36 1pn5A4 HIS 130 HB2 -0.04 0.00 0.11 -0.04 3.26 3.29 1pn5A4 HIS 130 HB3 -0.09 0.23 0.17 -0.04 3.20 3.47 1pn5A4 HIS 130 HD2 -0.11 0.02 -0.43 -0.04 6.97 6.41 1pn5A4 HIS 130 HE1 -0.01 0.00 -0.02 -0.04 7.75 7.68 1pn5A4 THR 131 H -0.05 0.44 -0.17 -0.55 8.28 7.95 1pn5A4 THR 131 HA -0.07 0.05 0.27 -0.75 4.39 3.88 1pn5A4 THR 131 HB -0.73 0.19 0.09 -0.04 4.32 3.83 1pn5A4 THR 131 HG23 -0.78 -0.01 -0.13 -0.04 1.22 0.26 1pn5A4 TRP 132 H 0.11 0.37 -0.75 -0.55 7.97 7.15 1pn5A4 TRP 132 HA 0.11 -0.02 0.55 -0.75 4.62 4.51 1pn5A4 TRP 132 HB2 -0.03 0.28 0.12 -0.04 3.23 3.56 1pn5A4 TRP 132 HB3 0.02 -0.02 0.06 -0.04 3.23 3.24 1pn5A4 TRP 132 HD1 0.28 -0.06 -0.02 -0.04 7.22 7.38 1pn5A4 TRP 132 HE1 -0.04 -0.01 -0.06 -0.04 10.20 10.04 1pn5A4 TRP 132 HE3 -0.27 0.04 -0.11 -0.04 7.59 7.21 1pn5A4 TRP 132 HZ2 0.03 0.04 -0.10 -0.04 7.44 7.37 1pn5A4 TRP 132 HZ3 -0.76 0.06 -0.13 -0.04 7.13 6.26 1pn5A4 TRP 132 HH2 -0.08 -0.01 -0.07 -0.04 7.19 6.99 1pn5A4 GLU 133 H 0.04 0.56 -0.14 -0.55 8.60 8.50 1pn5A4 GLU 133 HA 0.01 -0.02 0.42 -0.75 4.29 3.94 1pn5A4 GLU 133 HB2 -0.06 -0.06 0.08 -0.04 2.09 2.01 1pn5A4 GLU 133 HB3 -0.11 0.07 0.19 -0.04 1.99 2.10 1pn5A4 GLU 133 HG2 -0.43 0.11 -0.04 -0.04 2.34 1.94 1pn5A4 GLU 133 HG3 -0.15 -0.03 -0.22 -0.04 2.34 1.90 1pn5A4 GLN 134 H -0.07 0.23 -0.38 -0.55 8.47 7.71 1pn5A4 GLN 134 HA -0.03 0.10 0.54 -0.75 4.36 4.21 1pn5A4 GLN 134 HB2 -0.07 0.03 0.08 -0.04 2.15 2.15 1pn5A4 GLN 134 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 1pn5A4 GLN 134 HG2 -0.10 -0.03 -0.10 -0.04 2.40 2.13 1pn5A4 GLN 134 HG3 -0.01 0.02 -0.05 -0.04 2.39 2.32 1pn5A4 GLN 134 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1pn5A4 GLN 134 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 1pn5A4 MET 135 H 0.10 0.40 -0.01 -0.55 8.47 8.42 1pn5A4 MET 135 HA 0.09 0.03 0.52 -0.75 4.52 4.41 1pn5A4 MET 135 HB2 0.34 -0.01 0.18 -0.04 2.15 2.62 1pn5A4 MET 135 HB3 0.24 -0.08 -0.00 -0.04 2.03 2.15 1pn5A4 MET 135 HG2 0.10 0.05 -0.06 -0.04 2.63 2.69 1pn5A4 MET 135 HG3 0.42 0.01 -0.11 -0.04 2.56 2.84 1pn5A4 MET 135 HE3 0.52 -0.04 -0.11 -0.04 2.10 2.43 1pn5A4 GLY 136 H 0.08 0.36 -0.31 -0.55 8.43 8.02 1pn5A4 GLY 136 HA2 0.02 0.08 0.24 -0.51 4.01 3.84 1pn5A4 GLY 136 HA3 0.04 0.16 0.79 -0.51 4.01 4.49 1pn5A4 LEU 137 H 0.08 0.50 0.05 -0.55 8.37 8.44 1pn5A4 LEU 137 HA -0.06 0.12 0.37 -0.75 4.35 4.03 1pn5A4 LEU 137 HB2 -0.25 0.00 0.16 -0.04 1.64 1.50 1pn5A4 LEU 137 HB3 -0.21 -0.09 0.02 -0.04 1.64 1.32 1pn5A4 LEU 137 HG 0.17 0.03 -0.14 -0.04 1.64 1.65 1pn5A4 LEU 137 HD13 0.25 0.00 -0.07 -0.04 0.93 1.08 1pn5A4 LEU 137 HD23 0.08 0.02 -0.30 -0.04 0.89 0.66 1pn5A4 ARG 138 H -0.07 0.37 0.23 -0.55 8.46 8.44 1pn5A4 ARG 138 HA -0.06 0.12 0.34 -0.75 4.34 3.98 1pn5A4 ARG 138 HB2 -0.04 0.12 0.12 -0.04 1.90 2.06 1pn5A4 ARG 138 HB3 -0.07 -0.03 0.11 -0.04 1.80 1.77 1pn5A4 ARG 138 HG2 -0.04 0.01 0.04 -0.04 1.67 1.64 1pn5A4 ARG 138 HG3 -0.03 0.05 0.01 -0.04 1.67 1.66 1pn5A4 ARG 138 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1pn5A4 ARG 138 HD3 -0.07 -0.06 -0.39 -0.04 3.22 2.66 1pn5A4 SER 139 H -0.16 0.13 -0.09 -0.55 8.46 7.79 1pn5A4 SER 139 HA -0.14 0.08 0.24 -0.75 4.49 3.92 1pn5A4 SER 139 HB2 -0.16 0.02 0.10 -0.04 3.95 3.87 1pn5A4 SER 139 HB3 -0.30 0.02 0.01 -0.04 3.93 3.62 1pn5A4 LEU 140 H -0.43 0.08 -0.46 -0.55 8.37 7.01 1pn5A4 LEU 140 HA -0.62 0.06 0.28 -0.75 4.35 3.31 1pn5A4 LEU 140 HB2 -1.22 0.15 0.11 -0.04 1.64 0.64 1pn5A4 LEU 140 HB3 -3.38 0.05 -0.03 -0.04 1.64 -1.76 1pn5A4 LEU 140 HG -0.68 0.00 0.00 -0.04 1.64 0.93 1pn5A4 LEU 140 HD13 -0.35 0.01 0.04 -0.04 0.93 0.59 1pn5A4 LEU 140 HD23 -0.65 -0.03 -0.06 -0.04 0.89 0.10 1pn5A4 CYS 141 H -0.37 0.37 -0.12 -0.55 8.50 7.83 1pn5A4 CYS 141 HA 0.09 0.03 0.41 -0.75 4.58 4.36 1pn5A4 CYS 141 HB2 0.10 0.02 0.07 -0.04 2.97 3.12 1pn5A4 CYS 141 HB3 -0.03 0.09 0.10 -0.04 2.97 3.09 1pn5A4 ALA 142 H -0.11 0.62 -0.14 -0.55 8.40 8.22 1pn5A4 ALA 142 HA -0.01 0.08 0.29 -0.75 4.34 3.95 1pn5A4 ALA 142 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1pn5A4 GLN 143 H -0.07 0.75 -0.06 -0.55 8.47 8.55 1pn5A4 GLN 143 HA 0.05 -0.02 0.27 -0.75 4.36 3.91 1pn5A4 GLN 143 HB2 -0.04 0.03 0.11 -0.04 2.15 2.21 1pn5A4 GLN 143 HB3 0.16 0.08 0.05 -0.04 2.02 2.27 1pn5A4 GLN 143 HG2 0.24 -0.02 0.09 -0.04 2.40 2.67 1pn5A4 GLN 143 HG3 0.03 -0.02 0.05 -0.04 2.39 2.40 1pn5A4 GLN 143 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.86 1pn5A4 GLN 143 HE22 -0.20 -0.02 -0.03 -0.04 7.69 7.40 1pn5A4 ALA 144 H 0.07 0.32 -0.89 -0.55 8.40 7.35 1pn5A4 ALA 144 HA 0.26 0.08 0.82 -0.75 4.34 4.75 1pn5A4 ALA 144 HB3 0.18 -0.00 0.11 -0.04 1.41 1.66 1pn5A4 GLN 145 H 0.08 0.68 -0.11 -0.55 8.47 8.57 1pn5A4 GLN 145 HA 0.17 0.02 0.70 -0.75 4.36 4.50 1pn5A4 GLN 145 HB2 0.06 0.08 0.04 -0.04 2.15 2.29 1pn5A4 GLN 145 HB3 0.08 -0.06 0.17 -0.04 2.02 2.17 1pn5A4 GLN 145 HG2 0.12 0.00 0.03 -0.04 2.40 2.51 1pn5A4 GLN 145 HG3 0.08 0.02 -0.45 -0.04 2.39 2.00 1pn5A4 GLN 145 HE21 0.03 0.06 -0.11 -0.04 6.97 6.91 1pn5A4 GLN 145 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 1pn5A4 GLU 146 H 0.05 0.03 -0.01 -0.55 8.60 8.13 1pn5A4 GLU 146 HA 0.04 0.14 0.50 -0.75 4.29 4.21 1pn5A4 GLU 146 HB2 0.02 0.05 -0.08 -0.04 2.09 2.03 1pn5A4 GLU 146 HB3 0.00 -0.04 0.13 -0.04 1.99 2.04 1pn5A4 GLU 146 HG2 0.02 0.08 0.21 -0.04 2.34 2.61 1pn5A4 GLU 146 HG3 0.02 0.11 -0.24 -0.04 2.34 2.18 1pn5A4 GLY 147 H -0.16 0.08 -0.01 -0.55 8.43 7.79 1pn5A4 GLY 147 HA2 -1.10 0.02 0.15 -0.51 4.01 2.58 1pn5A4 GLY 147 HA3 -0.23 0.21 0.66 -0.51 4.01 4.14 1pn5A4 ALA 148 H -0.10 -0.05 -0.15 -0.55 8.40 7.55 1pn5A4 ALA 148 HA -0.00 0.10 0.48 -0.75 4.34 4.16 1pn5A4 ALA 148 HB3 0.12 0.00 0.14 -0.04 1.41 1.63 1pn5A4 GLY 149 H -0.06 0.58 0.12 -0.55 8.43 8.53 1pn5A4 GLY 149 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 1pn5A4 GLY 149 HA3 0.05 0.09 0.77 -0.51 4.01 4.41 1pn5A4 HIS 150 H 0.20 0.15 -0.04 -0.55 8.41 8.17 1pn5A4 HIS 150 HA 0.04 0.03 0.24 -0.75 4.63 4.19 1pn5A4 HIS 150 HB2 0.03 0.20 0.02 -0.04 3.26 3.48 1pn5A4 HIS 150 HB3 0.03 -0.08 0.14 -0.04 3.20 3.25 1pn5A4 HIS 150 HD2 0.03 0.05 -0.05 -0.04 6.97 6.95 1pn5A4 HIS 150 HE1 0.06 0.02 -0.06 -0.04 7.75 7.72 1pn5A4 SER 151 H 0.08 0.23 0.03 -0.55 8.46 8.26 1pn5A4 SER 151 HA 0.05 0.19 0.17 -0.75 4.49 4.14 1pn5A4 SER 151 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 1pn5A4 SER 151 HB3 0.02 0.01 0.06 -0.04 3.93 3.99