============================================================================= 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 -0.376 4.468 0.854 -99.200 -91.000 TRP6 6 1.020 -1.450 4.212 -1.270 -99.200 -91.000 TYR 12 0.840 11.390 9.793 -1.111 -99.200 -91.000 PHE 15 1.000 15.060 6.918 -9.217 -99.200 -91.000 PHE 24 1.000 13.968 -0.220 -1.669 -99.200 -91.000 HIS 33 0.900 14.103 -13.979 6.496 -99.200 -91.000 TYR 56 0.840 4.817 -6.682 0.669 -99.200 -91.000 TYR 61 0.840 9.026 -5.472 7.305 -99.200 -91.000 TRP 67 1.040 11.418 6.315 3.689 -99.200 -91.000 TRP6 67 1.020 11.114 5.345 1.511 -99.200 -91.000 HIS 72 0.900 20.043 -2.303 4.964 -99.200 -91.000 TRP 74 1.040 16.169 4.464 -0.755 -99.200 -91.000 TRP6 74 1.020 15.166 3.673 -2.786 -99.200 -91.000 HIS 92 0.900 9.458 8.164 10.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pn5A17 MET 59 H 0.05 0.06 0.11 -0.55 8.47 8.14 1pn5A17 MET 59 HA 0.03 -0.08 0.17 -0.75 4.52 3.89 1pn5A17 MET 59 HB2 0.10 0.01 0.06 -0.04 2.15 2.29 1pn5A17 MET 59 HB3 0.08 -0.02 0.07 -0.04 2.03 2.12 1pn5A17 MET 59 HG2 0.15 -0.00 -0.00 -0.04 2.63 2.74 1pn5A17 MET 59 HG3 0.12 -0.04 0.03 -0.04 2.56 2.63 1pn5A17 MET 59 HE3 0.03 -0.02 -0.10 -0.04 2.10 1.97 1pn5A17 ALA 60 H 0.01 0.07 0.06 -0.55 8.40 8.00 1pn5A17 ALA 60 HA -0.10 0.20 0.66 -0.75 4.34 4.35 1pn5A17 ALA 60 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 1pn5A17 GLY 61 H -0.13 0.14 -0.09 -0.55 8.43 7.80 1pn5A17 GLY 61 HA2 -0.01 0.11 0.30 -0.51 4.01 3.91 1pn5A17 GLY 61 HA3 -1.09 0.09 0.26 -0.51 4.01 2.76 1pn5A17 GLY 62 H 0.06 0.17 -0.01 -0.55 8.43 8.10 1pn5A17 GLY 62 HA2 0.02 0.11 0.41 -0.51 4.01 4.04 1pn5A17 GLY 62 HA3 0.06 0.05 0.34 -0.51 4.01 3.95 1pn5A17 ALA 63 H 0.23 0.03 -0.42 -0.55 8.40 7.69 1pn5A17 ALA 63 HA 0.09 0.19 0.79 -0.75 4.34 4.65 1pn5A17 ALA 63 HB3 0.10 0.01 0.02 -0.04 1.41 1.50 1pn5A17 TRP 64 H 0.19 0.40 0.09 -0.55 7.97 8.10 1pn5A17 TRP 64 HA -0.04 0.13 0.73 -0.75 4.62 4.69 1pn5A17 TRP 64 HB2 -0.02 0.26 -0.15 -0.04 3.23 3.28 1pn5A17 TRP 64 HB3 -0.02 -0.01 -0.08 -0.04 3.23 3.07 1pn5A17 TRP 64 HD1 0.01 -0.07 -0.41 -0.04 7.22 6.71 1pn5A17 TRP 64 HE1 0.03 0.06 0.05 -0.04 10.20 10.29 1pn5A17 TRP 64 HE3 -0.01 -0.07 0.03 -0.04 7.59 7.50 1pn5A17 TRP 64 HZ2 0.03 0.04 0.01 -0.04 7.44 7.48 1pn5A17 TRP 64 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.08 1pn5A17 TRP 64 HH2 0.02 0.00 -0.03 -0.04 7.19 7.15 1pn5A17 GLY 65 H 0.14 0.19 0.08 -0.55 8.43 8.30 1pn5A17 GLY 65 HA2 0.11 0.09 0.36 -0.51 4.01 4.06 1pn5A17 GLY 65 HA3 0.09 0.18 0.49 -0.51 4.01 4.26 1pn5A17 ARG 66 H -0.04 0.37 0.28 -0.55 8.46 8.51 1pn5A17 ARG 66 HA -0.22 0.07 0.38 -0.75 4.34 3.81 1pn5A17 ARG 66 HB2 -0.08 0.04 0.18 -0.04 1.90 1.99 1pn5A17 ARG 66 HB3 -0.09 0.03 0.14 -0.04 1.80 1.83 1pn5A17 ARG 66 HG2 -0.07 0.03 -0.09 -0.04 1.67 1.51 1pn5A17 ARG 66 HG3 -0.19 -0.00 0.05 -0.04 1.67 1.49 1pn5A17 ARG 66 HD2 -0.03 0.01 0.02 -0.04 3.22 3.19 1pn5A17 ARG 66 HD3 0.01 0.05 0.00 -0.04 3.22 3.24 1pn5A17 LEU 67 H -0.17 0.20 -0.42 -0.55 8.37 7.43 1pn5A17 LEU 67 HA -0.65 0.14 0.27 -0.75 4.35 3.36 1pn5A17 LEU 67 HB2 -0.25 -0.02 -0.25 -0.04 1.64 1.09 1pn5A17 LEU 67 HB3 -0.24 -0.06 -0.19 -0.04 1.64 1.11 1pn5A17 LEU 67 HG -0.67 0.01 -0.06 -0.04 1.64 0.87 1pn5A17 LEU 67 HD13 -0.92 0.02 -0.06 -0.04 0.93 -0.08 1pn5A17 LEU 67 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 1pn5A17 ALA 68 H -0.15 0.13 -0.41 -0.55 8.40 7.42 1pn5A17 ALA 68 HA -0.02 0.11 0.34 -0.75 4.34 4.00 1pn5A17 ALA 68 HB3 -0.15 -0.00 -0.02 -0.04 1.41 1.20 1pn5A17 CYS 69 H -0.17 0.42 -0.32 -0.55 8.50 7.88 1pn5A17 CYS 69 HA -0.07 0.02 0.46 -0.75 4.58 4.23 1pn5A17 CYS 69 HB2 -0.49 0.19 0.15 -0.04 2.97 2.78 1pn5A17 CYS 69 HB3 -0.22 -0.01 0.04 -0.04 2.97 2.73 1pn5A17 TYR 70 H -0.20 0.41 -0.17 -0.55 8.29 7.78 1pn5A17 TYR 70 HA -0.02 0.05 0.43 -0.75 4.56 4.27 1pn5A17 TYR 70 HB2 0.54 0.16 0.03 -0.04 3.06 3.75 1pn5A17 TYR 70 HB3 0.36 -0.04 0.03 -0.04 2.98 3.30 1pn5A17 TYR 70 HD2 -0.19 0.02 0.03 -0.04 7.15 6.97 1pn5A17 TYR 70 HE2 -0.14 -0.08 -0.24 -0.04 6.85 6.35 1pn5A17 LEU 71 H 0.21 0.20 -0.69 -0.55 8.37 7.54 1pn5A17 LEU 71 HA 0.33 0.13 0.64 -0.75 4.35 4.68 1pn5A17 LEU 71 HB2 0.09 0.03 0.08 -0.04 1.64 1.79 1pn5A17 LEU 71 HB3 0.07 -0.15 0.12 -0.04 1.64 1.65 1pn5A17 LEU 71 HG -0.02 -0.01 -0.01 -0.04 1.64 1.56 1pn5A17 LEU 71 HD13 0.44 0.08 -0.23 -0.04 0.93 1.18 1pn5A17 LEU 71 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 1pn5A17 GLU 72 H 0.13 0.35 -0.23 -0.55 8.60 8.31 1pn5A17 GLU 72 HA 0.04 -0.02 0.46 -0.75 4.29 4.02 1pn5A17 GLU 72 HB2 0.02 -0.07 0.11 -0.04 2.09 2.12 1pn5A17 GLU 72 HB3 0.02 0.07 0.20 -0.04 1.99 2.24 1pn5A17 GLU 72 HG2 0.09 0.12 0.09 -0.04 2.34 2.59 1pn5A17 GLU 72 HG3 0.05 -0.02 -0.14 -0.04 2.34 2.19 1pn5A17 PHE 73 H 0.35 0.22 -0.20 -0.55 8.34 8.16 1pn5A17 PHE 73 HA -0.01 0.11 0.31 -0.75 4.62 4.28 1pn5A17 PHE 73 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.15 1pn5A17 PHE 73 HB3 -0.02 0.04 0.07 -0.04 3.06 3.11 1pn5A17 PHE 73 HD2 -0.02 0.06 -0.06 -0.04 7.28 7.22 1pn5A17 PHE 73 HE2 -0.08 -0.01 -0.05 -0.04 7.38 7.20 1pn5A17 PHE 73 HZ -0.09 -0.04 -0.06 -0.04 7.32 7.09 1pn5A17 LEU 74 H -0.04 0.12 -0.65 -0.55 8.37 7.25 1pn5A17 LEU 74 HA -0.63 0.02 0.34 -0.75 4.35 3.32 1pn5A17 LEU 74 HB2 0.02 0.25 -0.04 -0.04 1.64 1.83 1pn5A17 LEU 74 HB3 -0.03 -0.10 -0.17 -0.04 1.64 1.30 1pn5A17 LEU 74 HG 0.12 -0.08 -0.07 -0.04 1.64 1.57 1pn5A17 LEU 74 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 1pn5A17 LEU 74 HD23 0.38 0.04 0.03 -0.04 0.89 1.30 1pn5A17 LYS 75 H -0.13 0.15 0.23 -0.55 8.42 8.11 1pn5A17 LYS 75 HA -0.06 0.22 0.33 -0.75 4.32 4.07 1pn5A17 LYS 75 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.82 1pn5A17 LYS 75 HB3 -0.05 -0.11 0.16 -0.04 1.79 1.75 1pn5A17 LYS 75 HG2 -0.10 0.29 -0.06 -0.04 1.46 1.55 1pn5A17 LYS 75 HG3 -0.08 0.01 -0.01 -0.04 1.46 1.35 1pn5A17 LYS 75 HD2 -0.04 -0.06 0.08 -0.04 1.69 1.63 1pn5A17 LYS 75 HD3 -0.04 0.01 0.13 -0.04 1.68 1.74 1pn5A17 LYS 75 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 1pn5A17 LYS 75 HE3 -0.05 0.08 0.03 -0.04 2.99 3.01 1pn5A17 LYS 76 H -0.02 0.29 0.16 -0.55 8.42 8.29 1pn5A17 LYS 76 HA 0.00 0.07 0.35 -0.75 4.32 3.99 1pn5A17 LYS 76 HB2 -0.01 0.02 0.18 -0.04 1.87 2.02 1pn5A17 LYS 76 HB3 -0.00 0.08 -0.03 -0.04 1.79 1.79 1pn5A17 LYS 76 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 1pn5A17 LYS 76 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 1pn5A17 LYS 76 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.67 1pn5A17 LYS 76 HD3 -0.01 0.01 0.11 -0.04 1.68 1.75 1pn5A17 LYS 76 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 1pn5A17 LYS 76 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 1pn5A17 GLU 77 H -0.01 0.13 -0.20 -0.55 8.60 7.97 1pn5A17 GLU 77 HA 0.01 0.10 0.26 -0.75 4.29 3.90 1pn5A17 GLU 77 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1pn5A17 GLU 77 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 1pn5A17 GLU 77 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 1pn5A17 GLU 77 HG3 -0.01 -0.12 0.07 -0.04 2.34 2.24 1pn5A17 GLU 78 H 0.02 0.30 -0.21 -0.55 8.60 8.17 1pn5A17 GLU 78 HA 0.09 0.18 0.88 -0.75 4.29 4.68 1pn5A17 GLU 78 HB2 0.05 -0.04 0.10 -0.04 2.09 2.15 1pn5A17 GLU 78 HB3 0.16 0.03 0.08 -0.04 1.99 2.22 1pn5A17 GLU 78 HG2 0.07 0.10 0.00 -0.04 2.34 2.48 1pn5A17 GLU 78 HG3 0.03 -0.09 -0.46 -0.04 2.34 1.78 1pn5A17 LEU 79 H 0.05 0.50 0.15 -0.55 8.37 8.52 1pn5A17 LEU 79 HA 0.12 0.10 0.46 -0.75 4.35 4.27 1pn5A17 LEU 79 HB2 0.02 -0.02 -0.20 -0.04 1.64 1.40 1pn5A17 LEU 79 HB3 0.03 -0.04 -0.16 -0.04 1.64 1.43 1pn5A17 LEU 79 HG 0.04 0.03 -0.24 -0.04 1.64 1.43 1pn5A17 LEU 79 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1pn5A17 LEU 79 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.61 1pn5A17 LYS 80 H 0.05 0.46 -0.02 -0.55 8.42 8.36 1pn5A17 LYS 80 HA 0.04 0.10 0.64 -0.75 4.32 4.34 1pn5A17 LYS 80 HB2 0.02 -0.05 0.16 -0.04 1.87 1.95 1pn5A17 LYS 80 HB3 0.02 0.03 0.10 -0.04 1.79 1.89 1pn5A17 LYS 80 HG2 0.00 0.01 0.04 -0.04 1.46 1.48 1pn5A17 LYS 80 HG3 0.00 -0.01 0.00 -0.04 1.46 1.42 1pn5A17 LYS 80 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1pn5A17 LYS 80 HD3 0.01 0.00 -0.22 -0.04 1.68 1.43 1pn5A17 LYS 80 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1pn5A17 LYS 80 HE3 0.00 -0.09 -0.04 -0.04 2.99 2.82 1pn5A17 GLU 81 H 0.05 0.18 -0.21 -0.55 8.60 8.08 1pn5A17 GLU 81 HA 0.01 0.03 0.31 -0.75 4.29 3.89 1pn5A17 GLU 81 HB2 0.06 0.03 0.12 -0.04 2.09 2.27 1pn5A17 GLU 81 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1pn5A17 GLU 81 HG2 0.02 0.16 0.11 -0.04 2.34 2.59 1pn5A17 GLU 81 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1pn5A17 PHE 82 H 0.20 0.56 -0.31 -0.55 8.34 8.23 1pn5A17 PHE 82 HA -0.09 0.03 0.38 -0.75 4.62 4.18 1pn5A17 PHE 82 HB2 0.03 0.11 0.14 -0.04 3.15 3.38 1pn5A17 PHE 82 HB3 -0.04 0.07 0.14 -0.04 3.06 3.19 1pn5A17 PHE 82 HD2 -0.24 0.03 -0.18 -0.04 7.28 6.84 1pn5A17 PHE 82 HE2 -1.27 0.02 -0.10 -0.04 7.38 5.99 1pn5A17 PHE 82 HZ -1.20 -0.04 -0.03 -0.04 7.32 6.01 1pn5A17 GLN 83 H 0.18 0.41 -0.18 -0.55 8.47 8.33 1pn5A17 GLN 83 HA 0.00 0.00 0.33 -0.75 4.36 3.94 1pn5A17 GLN 83 HB2 0.08 -0.05 0.12 -0.04 2.15 2.26 1pn5A17 GLN 83 HB3 0.16 -0.01 0.13 -0.04 2.02 2.26 1pn5A17 GLN 83 HG2 0.02 -0.04 0.07 -0.04 2.40 2.40 1pn5A17 GLN 83 HG3 0.04 0.13 0.21 -0.04 2.39 2.73 1pn5A17 GLN 83 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.81 1pn5A17 GLN 83 HE22 -0.06 -0.01 -0.06 -0.04 7.69 7.52 1pn5A17 LEU 84 H -0.01 0.50 -0.33 -0.55 8.37 7.98 1pn5A17 LEU 84 HA -0.04 0.04 0.42 -0.75 4.35 4.02 1pn5A17 LEU 84 HB2 -0.01 0.09 -0.04 -0.04 1.64 1.63 1pn5A17 LEU 84 HB3 -0.03 -0.02 0.15 -0.04 1.64 1.70 1pn5A17 LEU 84 HG -0.02 -0.00 -0.03 -0.04 1.64 1.54 1pn5A17 LEU 84 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1pn5A17 LEU 84 HD23 -0.04 -0.00 -0.20 -0.04 0.89 0.61 1pn5A17 LEU 85 H -0.08 0.69 0.13 -0.55 8.37 8.56 1pn5A17 LEU 85 HA -0.08 0.00 0.30 -0.75 4.35 3.82 1pn5A17 LEU 85 HB2 -0.18 0.09 0.17 -0.04 1.64 1.68 1pn5A17 LEU 85 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.50 1pn5A17 LEU 85 HG -0.05 -0.01 0.13 -0.04 1.64 1.68 1pn5A17 LEU 85 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 1pn5A17 LEU 85 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1pn5A17 LEU 86 H -0.29 0.56 -0.20 -0.55 8.37 7.89 1pn5A17 LEU 86 HA -0.24 -0.04 0.40 -0.75 4.35 3.71 1pn5A17 LEU 86 HB2 -0.63 -0.04 0.05 -0.04 1.64 0.98 1pn5A17 LEU 86 HB3 -0.26 0.14 0.07 -0.04 1.64 1.55 1pn5A17 LEU 86 HG -0.11 0.08 -0.16 -0.04 1.64 1.41 1pn5A17 LEU 86 HD13 -0.32 -0.04 -0.15 -0.04 0.93 0.38 1pn5A17 LEU 86 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.64 1pn5A17 ALA 87 H -0.09 0.49 -0.15 -0.55 8.40 8.10 1pn5A17 ALA 87 HA -0.03 -0.00 0.36 -0.75 4.34 3.92 1pn5A17 ALA 87 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1pn5A17 ASN 88 H -0.10 0.24 -0.61 -0.55 8.53 7.51 1pn5A17 ASN 88 HA -0.16 0.07 0.68 -0.75 4.76 4.60 1pn5A17 ASN 88 HB2 -0.07 -0.04 -0.11 -0.04 2.88 2.62 1pn5A17 ASN 88 HB3 -0.06 0.05 0.05 -0.04 2.79 2.78 1pn5A17 ASN 88 HD21 -0.03 -0.05 -0.07 -0.04 7.03 6.83 1pn5A17 ASN 88 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.58 1pn5A17 LYS 89 H -0.07 0.44 0.08 -0.55 8.42 8.33 1pn5A17 LYS 89 HA -0.00 0.00 0.62 -0.75 4.32 4.19 1pn5A17 LYS 89 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 1pn5A17 LYS 89 HB3 -0.03 0.16 0.28 -0.04 1.79 2.17 1pn5A17 LYS 89 HG2 -0.17 -0.07 -0.00 -0.04 1.46 1.18 1pn5A17 LYS 89 HG3 -0.09 0.01 -0.18 -0.04 1.46 1.16 1pn5A17 LYS 89 HD2 -0.13 -0.06 -0.06 -0.04 1.69 1.40 1pn5A17 LYS 89 HD3 -0.03 0.05 -0.00 -0.04 1.68 1.65 1pn5A17 LYS 89 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1pn5A17 LYS 89 HE3 -0.21 -0.04 -0.02 -0.04 2.99 2.68 1pn5A17 ALA 90 H -0.06 0.57 0.15 -0.55 8.40 8.52 1pn5A17 ALA 90 HA 0.06 0.03 0.26 -0.75 4.34 3.94 1pn5A17 ALA 90 HB3 0.08 -0.05 0.00 -0.04 1.41 1.41 1pn5A17 HIS 91 H 0.18 0.07 0.16 -0.55 8.41 8.27 1pn5A17 HIS 91 HA 0.00 -0.01 0.30 -0.75 4.63 4.17 1pn5A17 HIS 91 HB2 -0.00 -0.16 0.13 -0.04 3.26 3.19 1pn5A17 HIS 91 HB3 0.03 0.08 0.30 -0.04 3.20 3.56 1pn5A17 HIS 91 HD2 0.01 -0.11 -0.00 -0.04 6.97 6.82 1pn5A17 HIS 91 HE1 0.00 0.03 -0.15 -0.04 7.75 7.59 1pn5A17 SER 92 H -0.18 0.09 -0.13 -0.55 8.46 7.69 1pn5A17 SER 92 HA -0.29 0.02 0.24 -0.75 4.49 3.71 1pn5A17 SER 92 HB2 -0.03 -0.05 -0.15 -0.04 3.95 3.68 1pn5A17 SER 92 HB3 -0.07 -0.01 0.04 -0.04 3.93 3.85 1pn5A17 ARG 93 H -0.29 0.16 -0.06 -0.55 8.46 7.71 1pn5A17 ARG 93 HA -0.09 0.15 0.26 -0.75 4.34 3.91 1pn5A17 ARG 93 HB2 -0.11 0.05 -0.05 -0.04 1.90 1.75 1pn5A17 ARG 93 HB3 -0.09 -0.20 0.17 -0.04 1.80 1.64 1pn5A17 ARG 93 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.60 1pn5A17 ARG 93 HG3 -0.05 0.01 0.02 -0.04 1.67 1.61 1pn5A17 ARG 93 HD2 -0.06 0.17 0.24 -0.04 3.22 3.53 1pn5A17 ARG 93 HD3 -0.04 -0.02 0.11 -0.04 3.22 3.22 1pn5A17 SER 94 H -0.14 0.06 0.08 -0.55 8.46 7.92 1pn5A17 SER 94 HA -0.06 0.11 0.40 -0.75 4.49 4.18 1pn5A17 SER 94 HB2 -0.04 0.15 -0.10 -0.04 3.95 3.92 1pn5A17 SER 94 HB3 -0.03 -0.08 -0.08 -0.04 3.93 3.71 1pn5A17 SER 95 H -0.04 0.04 0.08 -0.55 8.46 7.99 1pn5A17 SER 95 HA 0.02 -0.07 0.42 -0.75 4.49 4.11 1pn5A17 SER 95 HB2 0.06 -0.04 -0.16 -0.04 3.95 3.77 1pn5A17 SER 95 HB3 0.04 0.20 0.28 -0.04 3.93 4.41 1pn5A17 SER 96 H 0.02 0.06 0.13 -0.55 8.46 8.12 1pn5A17 SER 96 HA 0.00 0.15 0.49 -0.75 4.49 4.38 1pn5A17 SER 96 HB2 0.01 -0.07 0.06 -0.04 3.95 3.91 1pn5A17 SER 96 HB3 0.01 0.08 0.01 -0.04 3.93 3.98 1pn5A17 GLY 97 H 0.02 -0.13 -0.10 -0.55 8.43 7.67 1pn5A17 GLY 97 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1pn5A17 GLY 97 HA3 0.01 0.17 0.65 -0.51 4.01 4.34 1pn5A17 GLU 98 H 0.02 -0.07 0.06 -0.55 8.60 8.06 1pn5A17 GLU 98 HA 0.01 0.09 0.60 -0.75 4.29 4.24 1pn5A17 GLU 98 HB2 0.01 -0.12 0.11 -0.04 2.09 2.06 1pn5A17 GLU 98 HB3 0.01 0.18 -0.06 -0.04 1.99 2.08 1pn5A17 GLU 98 HG2 0.01 -0.03 0.09 -0.04 2.34 2.37 1pn5A17 GLU 98 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1pn5A17 THR 99 H 0.01 0.03 0.08 -0.55 8.28 7.85 1pn5A17 THR 99 HA 0.00 0.10 0.31 -0.75 4.39 4.05 1pn5A17 THR 99 HB 0.00 0.13 0.06 -0.04 4.32 4.47 1pn5A17 THR 99 HG23 0.00 -0.00 0.05 -0.04 1.22 1.23 1pn5A17 PRO 100 HA 0.00 0.10 0.48 -0.51 4.44 4.52 1pn5A17 PRO 100 HB2 -0.00 0.03 -0.04 -0.04 2.28 2.23 1pn5A17 PRO 100 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1pn5A17 PRO 100 HG2 -0.00 0.00 0.04 -0.04 2.03 2.03 1pn5A17 PRO 100 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1pn5A17 PRO 100 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1pn5A17 PRO 100 HD3 0.00 0.16 0.16 -0.04 3.65 3.94 1pn5A17 ALA 101 H -0.00 0.26 0.20 -0.55 8.40 8.32 1pn5A17 ALA 101 HA -0.00 0.11 0.58 -0.75 4.34 4.27 1pn5A17 ALA 101 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 1pn5A17 GLN 102 H -0.01 0.21 0.13 -0.55 8.47 8.26 1pn5A17 GLN 102 HA -0.02 0.23 0.91 -0.75 4.36 4.73 1pn5A17 GLN 102 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.08 1pn5A17 GLN 102 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 1pn5A17 GLN 102 HG2 -0.01 0.06 -0.10 -0.04 2.40 2.31 1pn5A17 GLN 102 HG3 -0.01 -0.07 -0.37 -0.04 2.39 1.90 1pn5A17 GLN 102 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1pn5A17 GLN 102 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1pn5A17 PRO 103 HA -0.06 0.09 0.51 -0.51 4.44 4.47 1pn5A17 PRO 103 HB2 -0.16 -0.01 -0.07 -0.04 2.28 2.01 1pn5A17 PRO 103 HB3 -0.11 0.08 0.04 -0.04 2.02 1.99 1pn5A17 PRO 103 HG2 -0.06 -0.00 0.07 -0.04 2.03 1.99 1pn5A17 PRO 103 HG3 -0.07 0.10 0.03 -0.04 2.03 2.05 1pn5A17 PRO 103 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 1pn5A17 PRO 103 HD3 -0.03 0.22 0.15 -0.04 3.65 3.94 1pn5A17 GLU 104 H -0.05 0.18 0.09 -0.55 8.60 8.27 1pn5A17 GLU 104 HA -0.03 0.13 0.35 -0.75 4.29 3.98 1pn5A17 GLU 104 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.19 1pn5A17 GLU 104 HB3 -0.02 0.06 0.06 -0.04 1.99 2.06 1pn5A17 GLU 104 HG2 -0.02 0.03 0.08 -0.04 2.34 2.39 1pn5A17 GLU 104 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.27 1pn5A17 LYS 105 H -0.06 0.48 -0.55 -0.55 8.42 7.73 1pn5A17 LYS 105 HA -0.03 0.07 0.50 -0.75 4.32 4.10 1pn5A17 LYS 105 HB2 -0.05 -0.12 -0.02 -0.04 1.87 1.64 1pn5A17 LYS 105 HB3 -0.05 0.10 0.02 -0.04 1.79 1.82 1pn5A17 LYS 105 HG2 -0.18 0.04 -0.02 -0.04 1.46 1.26 1pn5A17 LYS 105 HG3 -0.19 0.01 -0.16 -0.04 1.46 1.08 1pn5A17 LYS 105 HD2 -0.13 0.06 -0.21 -0.04 1.69 1.38 1pn5A17 LYS 105 HD3 -0.16 -0.16 -0.37 -0.04 1.68 0.95 1pn5A17 LYS 105 HE2 -0.65 0.01 -0.08 -0.04 2.99 2.23 1pn5A17 LYS 105 HE3 -1.05 0.02 -0.08 -0.04 2.99 1.85 1pn5A17 THR 106 H -0.02 0.20 -0.06 -0.55 8.28 7.86 1pn5A17 THR 106 HA -0.01 0.22 0.75 -0.75 4.39 4.59 1pn5A17 THR 106 HB -0.01 -0.02 0.17 -0.04 4.32 4.42 1pn5A17 THR 106 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.11 1pn5A17 SER 107 H -0.02 0.17 -0.25 -0.55 8.46 7.81 1pn5A17 SER 107 HA -0.01 0.27 0.73 -0.75 4.49 4.72 1pn5A17 SER 107 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.93 1pn5A17 SER 107 HB3 -0.01 0.15 0.04 -0.04 3.93 4.07 1pn5A17 GLY 108 H -0.01 0.31 0.07 -0.55 8.43 8.26 1pn5A17 GLY 108 HA2 -0.00 0.13 0.33 -0.51 4.01 3.96 1pn5A17 GLY 108 HA3 -0.00 0.19 0.25 -0.51 4.01 3.95 1pn5A17 MET 109 H -0.08 0.12 -0.20 -0.55 8.47 7.77 1pn5A17 MET 109 HA -0.34 0.06 0.40 -0.75 4.52 3.89 1pn5A17 MET 109 HB2 -0.35 0.06 0.04 -0.04 2.15 1.86 1pn5A17 MET 109 HB3 -0.16 0.03 0.07 -0.04 2.03 1.92 1pn5A17 MET 109 HG2 -0.04 0.02 0.04 -0.04 2.63 2.60 1pn5A17 MET 109 HG3 -0.07 -0.11 -0.02 -0.04 2.56 2.33 1pn5A17 MET 109 HE3 0.05 0.00 -0.12 -0.04 2.10 2.00 1pn5A17 GLU 110 H -0.09 0.13 -0.32 -0.55 8.60 7.77 1pn5A17 GLU 110 HA -0.08 0.13 0.71 -0.75 4.29 4.30 1pn5A17 GLU 110 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 1pn5A17 GLU 110 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.01 1pn5A17 GLU 110 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1pn5A17 GLU 110 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1pn5A17 VAL 111 H -0.03 0.40 -0.09 -0.55 8.24 7.97 1pn5A17 VAL 111 HA 0.09 0.06 0.51 -0.75 4.13 4.04 1pn5A17 VAL 111 HB 0.02 0.06 0.14 -0.04 2.12 2.30 1pn5A17 VAL 111 HG13 0.13 0.01 -0.05 -0.04 0.97 1.01 1pn5A17 VAL 111 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 1pn5A17 ALA 112 H -0.09 0.43 -0.28 -0.55 8.40 7.91 1pn5A17 ALA 112 HA -0.00 0.08 0.36 -0.75 4.34 4.03 1pn5A17 ALA 112 HB3 -0.36 0.05 0.07 -0.04 1.41 1.13 1pn5A17 SER 113 H -0.37 0.48 0.01 -0.55 8.46 8.03 1pn5A17 SER 113 HA 0.13 0.00 0.33 -0.75 4.49 4.20 1pn5A17 SER 113 HB2 0.34 0.01 0.06 -0.04 3.95 4.31 1pn5A17 SER 113 HB3 0.06 -0.02 0.14 -0.04 3.93 4.08 1pn5A17 TYR 114 H 0.14 0.33 -0.64 -0.55 8.29 7.57 1pn5A17 TYR 114 HA 0.07 0.03 0.38 -0.75 4.56 4.29 1pn5A17 TYR 114 HB2 0.04 -0.04 0.05 -0.04 3.06 3.07 1pn5A17 TYR 114 HB3 0.02 0.14 0.20 -0.04 2.98 3.30 1pn5A17 TYR 114 HD2 0.05 0.05 0.01 -0.04 7.15 7.22 1pn5A17 TYR 114 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 1pn5A17 LEU 115 H 0.15 0.67 0.02 -0.55 8.37 8.67 1pn5A17 LEU 115 HA -0.21 0.03 0.32 -0.75 4.35 3.74 1pn5A17 LEU 115 HB2 0.16 0.10 0.15 -0.04 1.64 2.01 1pn5A17 LEU 115 HB3 0.09 0.08 0.16 -0.04 1.64 1.93 1pn5A17 LEU 115 HG -0.07 -0.14 -0.05 -0.04 1.64 1.33 1pn5A17 LEU 115 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.75 1pn5A17 LEU 115 HD23 0.00 0.06 -0.01 -0.04 0.89 0.90 1pn5A17 VAL 116 H 0.06 0.68 -0.11 -0.55 8.24 8.32 1pn5A17 VAL 116 HA 0.11 -0.10 0.30 -0.75 4.13 3.69 1pn5A17 VAL 116 HB 0.15 0.12 0.04 -0.04 2.12 2.38 1pn5A17 VAL 116 HG13 0.17 -0.07 -0.05 -0.04 0.97 0.98 1pn5A17 VAL 116 HG23 0.10 0.08 0.00 -0.04 0.95 1.09 1pn5A17 ALA 117 H 0.04 0.44 -0.46 -0.55 8.40 7.87 1pn5A17 ALA 117 HA 0.04 0.04 0.65 -0.75 4.34 4.32 1pn5A17 ALA 117 HB3 0.06 0.00 0.09 -0.04 1.41 1.52 1pn5A17 GLN 118 H -0.06 0.23 -0.15 -0.55 8.47 7.95 1pn5A17 GLN 118 HA -0.14 0.11 0.77 -0.75 4.36 4.34 1pn5A17 GLN 118 HB2 -0.13 -0.01 0.14 -0.04 2.15 2.11 1pn5A17 GLN 118 HB3 -0.25 -0.04 -0.03 -0.04 2.02 1.67 1pn5A17 GLN 118 HG2 -0.38 0.02 -0.09 -0.04 2.40 1.91 1pn5A17 GLN 118 HG3 -1.54 -0.07 -0.17 -0.04 2.39 0.57 1pn5A17 GLN 118 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1pn5A17 GLN 118 HE22 0.09 -0.03 -0.01 -0.04 7.69 7.70 1pn5A17 TYR 119 H 0.17 0.41 0.10 -0.55 8.29 8.42 1pn5A17 TYR 119 HA -0.03 0.18 0.82 -0.75 4.56 4.77 1pn5A17 TYR 119 HB2 -0.01 0.02 0.08 -0.04 3.06 3.11 1pn5A17 TYR 119 HB3 -0.01 -0.11 -0.02 -0.04 2.98 2.79 1pn5A17 TYR 119 HD2 -0.07 0.01 -0.02 -0.04 7.15 7.03 1pn5A17 TYR 119 HE2 -0.05 -0.00 -0.07 -0.04 6.85 6.68 1pn5A17 GLY 120 H 0.15 0.16 0.09 -0.55 8.43 8.28 1pn5A17 GLY 120 HA2 0.07 0.22 0.45 -0.51 4.01 4.24 1pn5A17 GLY 120 HA3 0.07 0.17 0.73 -0.51 4.01 4.48 1pn5A17 GLU 121 H 0.08 0.22 0.15 -0.55 8.60 8.50 1pn5A17 GLU 121 HA 0.13 0.07 0.09 -0.75 4.29 3.83 1pn5A17 GLU 121 HB2 0.08 0.01 0.10 -0.04 2.09 2.24 1pn5A17 GLU 121 HB3 0.16 0.07 -0.01 -0.04 1.99 2.17 1pn5A17 GLU 121 HG2 0.11 0.04 -0.12 -0.04 2.34 2.33 1pn5A17 GLU 121 HG3 0.12 -0.00 0.02 -0.04 2.34 2.44 1pn5A17 GLN 122 H 0.03 0.10 -0.26 -0.55 8.47 7.79 1pn5A17 GLN 122 HA -0.03 0.10 0.48 -0.75 4.36 4.16 1pn5A17 GLN 122 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 1pn5A17 GLN 122 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 1pn5A17 GLN 122 HG2 -0.15 -0.06 0.03 -0.04 2.40 2.17 1pn5A17 GLN 122 HG3 -0.09 0.07 0.02 -0.04 2.39 2.34 1pn5A17 GLN 122 HE21 -0.60 -0.02 -0.02 -0.04 6.97 6.29 1pn5A17 GLN 122 HE22 -0.94 0.01 -0.02 -0.04 7.69 6.70 1pn5A17 ARG 123 H 0.07 0.21 -0.05 -0.55 8.46 8.14 1pn5A17 ARG 123 HA -0.00 -0.00 0.27 -0.75 4.34 3.84 1pn5A17 ARG 123 HB2 0.05 0.07 -0.05 -0.04 1.90 1.93 1pn5A17 ARG 123 HB3 -0.06 0.01 0.06 -0.04 1.80 1.78 1pn5A17 ARG 123 HG2 0.14 0.04 -0.00 -0.04 1.67 1.81 1pn5A17 ARG 123 HG3 0.20 0.08 0.00 -0.04 1.67 1.92 1pn5A17 ARG 123 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1pn5A17 ARG 123 HD3 0.03 -0.14 -0.03 -0.04 3.22 3.05 1pn5A17 ALA 124 H 0.09 0.49 -0.43 -0.55 8.40 8.00 1pn5A17 ALA 124 HA -0.04 0.05 0.20 -0.75 4.34 3.79 1pn5A17 ALA 124 HB3 0.13 -0.01 -0.24 -0.04 1.41 1.25 1pn5A17 TRP 125 H 0.24 0.37 -0.58 -0.55 7.97 7.45 1pn5A17 TRP 125 HA 0.01 0.10 0.39 -0.75 4.62 4.37 1pn5A17 TRP 125 HB2 0.09 0.01 0.02 -0.04 3.23 3.31 1pn5A17 TRP 125 HB3 0.11 0.03 0.10 -0.04 3.23 3.43 1pn5A17 TRP 125 HD1 0.02 0.07 -0.05 -0.04 7.22 7.22 1pn5A17 TRP 125 HE1 -0.15 0.09 0.03 -0.04 10.20 10.13 1pn5A17 TRP 125 HE3 0.03 0.28 0.20 -0.04 7.59 8.06 1pn5A17 TRP 125 HZ2 -0.57 0.01 -0.04 -0.04 7.44 6.80 1pn5A17 TRP 125 HZ3 -0.00 -0.02 -0.04 -0.04 7.13 7.03 1pn5A17 TRP 125 HH2 0.42 -0.03 -0.06 -0.04 7.19 7.48 1pn5A17 ASP 126 H 0.19 0.62 0.23 -0.55 8.40 8.89 1pn5A17 ASP 126 HA -0.00 0.06 0.26 -0.75 4.63 4.19 1pn5A17 ASP 126 HB2 0.09 0.03 0.05 -0.04 2.71 2.84 1pn5A17 ASP 126 HB3 0.01 -0.08 -0.12 -0.04 2.70 2.47 1pn5A17 LEU 127 H -0.10 0.47 -0.16 -0.55 8.37 8.04 1pn5A17 LEU 127 HA -0.16 0.10 0.65 -0.75 4.35 4.17 1pn5A17 LEU 127 HB2 -0.19 -0.08 0.15 -0.04 1.64 1.47 1pn5A17 LEU 127 HB3 -0.30 0.06 0.06 -0.04 1.64 1.42 1pn5A17 LEU 127 HG -0.18 -0.01 0.03 -0.04 1.64 1.45 1pn5A17 LEU 127 HD13 -0.37 -0.01 -0.05 -0.04 0.93 0.45 1pn5A17 LEU 127 HD23 -0.23 0.00 -0.05 -0.04 0.89 0.57 1pn5A17 ALA 128 H -0.24 0.20 -0.19 -0.55 8.40 7.62 1pn5A17 ALA 128 HA -0.53 -0.00 0.31 -0.75 4.34 3.37 1pn5A17 ALA 128 HB3 -0.39 0.01 -0.03 -0.04 1.41 0.96 1pn5A17 LEU 129 H -0.44 0.64 -0.21 -0.55 8.37 7.81 1pn5A17 LEU 129 HA -0.21 0.02 0.36 -0.75 4.35 3.76 1pn5A17 LEU 129 HB2 -0.16 0.11 0.03 -0.04 1.64 1.58 1pn5A17 LEU 129 HB3 -0.07 0.00 -0.07 -0.04 1.64 1.46 1pn5A17 LEU 129 HG -0.07 0.02 -0.05 -0.04 1.64 1.50 1pn5A17 LEU 129 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 1pn5A17 LEU 129 HD23 -0.63 -0.01 -0.17 -0.04 0.89 0.05 1pn5A17 HIS 130 H -0.05 0.35 -0.25 -0.55 8.41 7.92 1pn5A17 HIS 130 HA -0.06 0.01 0.40 -0.75 4.63 4.23 1pn5A17 HIS 130 HB2 -0.08 -0.02 0.10 -0.04 3.26 3.22 1pn5A17 HIS 130 HB3 -0.13 0.16 0.19 -0.04 3.20 3.38 1pn5A17 HIS 130 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1pn5A17 HIS 130 HE1 -0.13 0.03 -0.09 -0.04 7.75 7.51 1pn5A17 THR 131 H -0.21 0.37 -0.30 -0.55 8.28 7.59 1pn5A17 THR 131 HA -0.45 0.03 0.35 -0.75 4.39 3.57 1pn5A17 THR 131 HB -1.06 0.16 0.13 -0.04 4.32 3.51 1pn5A17 THR 131 HG23 -1.12 -0.02 0.02 -0.04 1.22 0.06 1pn5A17 TRP 132 H -0.15 0.45 -0.41 -0.55 7.97 7.32 1pn5A17 TRP 132 HA 0.11 -0.00 0.48 -0.75 4.62 4.45 1pn5A17 TRP 132 HB2 -0.10 0.23 0.14 -0.04 3.23 3.46 1pn5A17 TRP 132 HB3 -0.04 -0.06 0.01 -0.04 3.23 3.10 1pn5A17 TRP 132 HD1 -0.31 0.02 -0.05 -0.04 7.22 6.84 1pn5A17 TRP 132 HE1 -0.50 0.02 -0.17 -0.04 10.20 9.51 1pn5A17 TRP 132 HE3 0.18 -0.05 0.02 -0.04 7.59 7.70 1pn5A17 TRP 132 HZ2 0.12 -0.02 -0.15 -0.04 7.44 7.35 1pn5A17 TRP 132 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.98 1pn5A17 TRP 132 HH2 -0.17 0.03 -0.11 -0.04 7.19 6.90 1pn5A17 GLU 133 H 0.06 0.42 -0.18 -0.55 8.60 8.35 1pn5A17 GLU 133 HA 0.03 -0.05 0.23 -0.75 4.29 3.75 1pn5A17 GLU 133 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1pn5A17 GLU 133 HB3 -0.11 0.19 0.09 -0.04 1.99 2.11 1pn5A17 GLU 133 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.24 1pn5A17 GLU 133 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 1pn5A17 GLN 134 H -0.18 0.41 -0.29 -0.55 8.47 7.86 1pn5A17 GLN 134 HA -0.11 0.05 0.48 -0.75 4.36 4.03 1pn5A17 GLN 134 HB2 -0.31 0.03 0.15 -0.04 2.15 1.98 1pn5A17 GLN 134 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.80 1pn5A17 GLN 134 HG2 -0.33 0.00 -0.01 -0.04 2.40 2.02 1pn5A17 GLN 134 HG3 -0.20 -0.01 -0.02 -0.04 2.39 2.11 1pn5A17 GLN 134 HE21 -0.08 -0.01 -0.00 -0.04 6.97 6.84 1pn5A17 GLN 134 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.63 1pn5A17 MET 135 H 0.06 0.39 -0.17 -0.55 8.47 8.20 1pn5A17 MET 135 HA 0.05 0.09 0.66 -0.75 4.52 4.57 1pn5A17 MET 135 HB2 0.26 0.07 0.16 -0.04 2.15 2.60 1pn5A17 MET 135 HB3 0.16 -0.08 0.10 -0.04 2.03 2.17 1pn5A17 MET 135 HG2 0.13 -0.05 0.08 -0.04 2.63 2.75 1pn5A17 MET 135 HG3 0.08 0.02 -0.04 -0.04 2.56 2.58 1pn5A17 MET 135 HE3 0.49 -0.03 0.01 -0.04 2.10 2.53 1pn5A17 GLY 136 H 0.06 0.22 -0.34 -0.55 8.43 7.83 1pn5A17 GLY 136 HA2 0.02 0.11 0.28 -0.51 4.01 3.91 1pn5A17 GLY 136 HA3 0.03 0.10 0.55 -0.51 4.01 4.17 1pn5A17 LEU 137 H 0.12 0.50 -0.08 -0.55 8.37 8.37 1pn5A17 LEU 137 HA -0.02 0.08 0.25 -0.75 4.35 3.90 1pn5A17 LEU 137 HB2 0.06 0.07 0.17 -0.04 1.64 1.90 1pn5A17 LEU 137 HB3 -0.31 -0.18 0.11 -0.04 1.64 1.22 1pn5A17 LEU 137 HG 0.12 0.00 0.00 -0.04 1.64 1.72 1pn5A17 LEU 137 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 1pn5A17 LEU 137 HD23 0.17 0.04 -0.12 -0.04 0.89 0.94 1pn5A17 ARG 138 H -0.04 0.66 0.45 -0.55 8.46 8.97 1pn5A17 ARG 138 HA -0.05 0.07 0.19 -0.75 4.34 3.80 1pn5A17 ARG 138 HB2 -0.03 0.18 0.20 -0.04 1.90 2.21 1pn5A17 ARG 138 HB3 -0.05 -0.04 0.07 -0.04 1.80 1.74 1pn5A17 ARG 138 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.53 1pn5A17 ARG 138 HG3 -0.02 0.01 0.01 -0.04 1.67 1.63 1pn5A17 ARG 138 HD2 -0.01 0.06 0.03 -0.04 3.22 3.26 1pn5A17 ARG 138 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1pn5A17 SER 139 H -0.12 0.16 -0.07 -0.55 8.46 7.88 1pn5A17 SER 139 HA -0.12 0.08 0.31 -0.75 4.49 4.02 1pn5A17 SER 139 HB2 -0.21 0.02 0.02 -0.04 3.95 3.74 1pn5A17 SER 139 HB3 -0.14 0.05 0.06 -0.04 3.93 3.86 1pn5A17 LEU 140 H -0.40 0.16 -0.35 -0.55 8.37 7.23 1pn5A17 LEU 140 HA -0.47 0.06 0.46 -0.75 4.35 3.65 1pn5A17 LEU 140 HB2 -1.42 0.11 0.12 -0.04 1.64 0.41 1pn5A17 LEU 140 HB3 -1.89 0.03 0.01 -0.04 1.64 -0.26 1pn5A17 LEU 140 HG -0.70 -0.09 0.01 -0.04 1.64 0.82 1pn5A17 LEU 140 HD13 -1.00 0.03 0.01 -0.04 0.93 -0.08 1pn5A17 LEU 140 HD23 -1.11 0.01 -0.01 -0.04 0.89 -0.26 1pn5A17 CYS 141 H -0.41 0.52 -0.06 -0.55 8.50 8.00 1pn5A17 CYS 141 HA -0.04 0.03 0.34 -0.75 4.58 4.15 1pn5A17 CYS 141 HB2 -0.02 0.03 -0.00 -0.04 2.97 2.94 1pn5A17 CYS 141 HB3 -0.05 0.08 0.02 -0.04 2.97 2.99 1pn5A17 ALA 142 H -0.13 0.54 -0.28 -0.55 8.40 7.99 1pn5A17 ALA 142 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1pn5A17 ALA 142 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 1pn5A17 GLN 143 H -0.08 0.70 0.09 -0.55 8.47 8.63 1pn5A17 GLN 143 HA 0.06 -0.01 0.44 -0.75 4.36 4.09 1pn5A17 GLN 143 HB2 0.11 0.10 0.14 -0.04 2.15 2.46 1pn5A17 GLN 143 HB3 0.25 -0.06 0.09 -0.04 2.02 2.26 1pn5A17 GLN 143 HG2 -0.00 -0.05 0.06 -0.04 2.40 2.37 1pn5A17 GLN 143 HG3 -0.06 0.13 0.13 -0.04 2.39 2.54 1pn5A17 GLN 143 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.83 1pn5A17 GLN 143 HE22 -0.14 -0.02 -0.03 -0.04 7.69 7.46 1pn5A17 ALA 144 H -0.09 0.43 -0.55 -0.55 8.40 7.65 1pn5A17 ALA 144 HA 0.05 -0.01 0.62 -0.75 4.34 4.25 1pn5A17 ALA 144 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 1pn5A17 GLN 145 H 0.04 0.43 -0.23 -0.55 8.47 8.16 1pn5A17 GLN 145 HA 0.07 0.36 0.83 -0.75 4.36 4.87 1pn5A17 GLN 145 HB2 0.02 0.10 0.10 -0.04 2.15 2.33 1pn5A17 GLN 145 HB3 0.03 -0.08 0.10 -0.04 2.02 2.02 1pn5A17 GLN 145 HG2 0.05 -0.03 0.06 -0.04 2.40 2.43 1pn5A17 GLN 145 HG3 0.05 0.06 -0.35 -0.04 2.39 2.10 1pn5A17 GLN 145 HE21 0.00 0.44 -0.04 -0.04 6.97 7.34 1pn5A17 GLN 145 HE22 0.01 -0.11 -0.09 -0.04 7.69 7.45 1pn5A17 GLU 146 H 0.05 0.26 0.13 -0.55 8.60 8.49 1pn5A17 GLU 146 HA 0.02 0.07 0.31 -0.75 4.29 3.94 1pn5A17 GLU 146 HB2 0.04 0.06 0.18 -0.04 2.09 2.33 1pn5A17 GLU 146 HB3 0.03 -0.03 0.11 -0.04 1.99 2.05 1pn5A17 GLU 146 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1pn5A17 GLU 146 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 1pn5A17 GLY 147 H 0.04 0.18 -0.99 -0.55 8.43 7.12 1pn5A17 GLY 147 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 1pn5A17 GLY 147 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 1pn5A17 ALA 148 H 0.06 0.07 -0.15 -0.55 8.40 7.84 1pn5A17 ALA 148 HA 0.01 0.02 0.62 -0.75 4.34 4.24 1pn5A17 ALA 148 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.46 1pn5A17 GLY 149 H -0.04 0.23 0.14 -0.55 8.43 8.22 1pn5A17 GLY 149 HA2 -0.04 0.08 0.25 -0.51 4.01 3.79 1pn5A17 GLY 149 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 1pn5A17 HIS 150 H 0.07 0.23 0.18 -0.55 8.41 8.35 1pn5A17 HIS 150 HA 0.05 0.15 0.78 -0.75 4.63 4.86 1pn5A17 HIS 150 HB2 0.05 0.04 0.05 -0.04 3.26 3.36 1pn5A17 HIS 150 HB3 0.04 -0.08 0.11 -0.04 3.20 3.23 1pn5A17 HIS 150 HD2 0.05 -0.04 0.05 -0.04 6.97 6.99 1pn5A17 HIS 150 HE1 0.16 0.01 -0.03 -0.04 7.75 7.85 1pn5A17 SER 151 H 0.17 0.08 0.06 -0.55 8.46 8.22 1pn5A17 SER 151 HA 0.06 0.20 0.56 -0.75 4.49 4.56 1pn5A17 SER 151 HB2 0.05 0.12 -0.33 -0.04 3.95 3.75 1pn5A17 SER 151 HB3 0.06 -0.01 -0.04 -0.04 3.93 3.89