============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 28.047 -5.966 13.211 -99.200 -91.000 HIS 12 0.900 24.283 -8.450 15.776 -99.200 -91.000 TYR 25 0.840 14.796 -11.952 8.483 -99.200 -91.000 PHE 46 1.000 19.600 -11.775 11.987 -99.200 -91.000 HIS 48 0.900 16.824 -7.038 6.574 -99.200 -91.000 TYR 73 0.840 32.668 5.423 16.307 -99.200 -91.000 TYR 76 0.840 27.280 10.956 9.995 -99.200 -91.000 TYR 92 0.840 18.355 -25.673 22.955 -99.200 -91.000 TYR 97 0.840 14.286 -16.028 18.454 -99.200 -91.000 HIS 105 0.900 19.002 7.962 12.751 -99.200 -91.000 TYR 115 0.840 37.166 2.098 14.937 -99.200 -91.000 HIS 119 0.900 30.914 -6.509 20.850 -99.200 -91.000 PHE 120 1.000 22.185 -3.412 16.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p45A1 LYS 1 HA 0.01 -0.07 0.18 -0.75 4.32 3.68 2p45A1 LYS 1 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 2p45A1 LYS 1 HB3 0.01 0.02 -0.06 -0.04 1.79 1.72 2p45A1 LYS 1 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2p45A1 LYS 1 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2p45A1 LYS 1 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2p45A1 LYS 1 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 2p45A1 LYS 1 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2p45A1 LYS 1 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2p45A1 GLU 2 H 0.01 0.06 0.07 -0.55 8.60 8.20 2p45A1 GLU 2 HA 0.01 -0.04 0.50 -0.75 4.29 4.01 2p45A1 GLU 2 HB2 0.01 0.01 0.15 -0.04 2.09 2.21 2p45A1 GLU 2 HB3 0.01 0.01 0.03 -0.04 1.99 2.01 2p45A1 GLU 2 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 2p45A1 GLU 2 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2p45A1 THR 3 H 0.01 0.04 0.20 -0.55 8.28 7.99 2p45A1 THR 3 HA 0.01 0.22 0.57 -0.75 4.39 4.44 2p45A1 THR 3 HB 0.00 -0.04 0.17 -0.04 4.32 4.42 2p45A1 THR 3 HG23 0.01 0.05 0.11 -0.04 1.22 1.34 2p45A1 ALA 4 H -0.00 0.18 0.18 -0.55 8.40 8.21 2p45A1 ALA 4 HA 0.01 0.14 0.41 -0.75 4.34 4.14 2p45A1 ALA 4 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 2p45A1 ALA 5 H -0.01 0.06 -0.11 -0.55 8.40 7.78 2p45A1 ALA 5 HA -0.01 0.32 0.43 -0.75 4.34 4.33 2p45A1 ALA 5 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 2p45A1 ALA 6 H 0.03 0.04 -0.28 -0.55 8.40 7.64 2p45A1 ALA 6 HA 0.05 0.05 0.43 -0.75 4.34 4.13 2p45A1 ALA 6 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 2p45A1 LYS 7 H 0.04 0.54 -0.20 -0.55 8.42 8.24 2p45A1 LYS 7 HA 0.01 0.03 0.42 -0.75 4.32 4.03 2p45A1 LYS 7 HB2 0.03 0.01 0.02 -0.04 1.87 1.89 2p45A1 LYS 7 HB3 0.05 0.10 0.13 -0.04 1.79 2.04 2p45A1 LYS 7 HG2 0.04 0.00 -0.15 -0.04 1.46 1.32 2p45A1 LYS 7 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2p45A1 LYS 7 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 2p45A1 LYS 7 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 2p45A1 LYS 7 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 2p45A1 LYS 7 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2p45A1 PHE 8 H 0.19 0.53 -0.16 -0.55 8.34 8.35 2p45A1 PHE 8 HA 0.15 -0.00 0.39 -0.75 4.62 4.40 2p45A1 PHE 8 HB2 0.00 0.03 -0.06 -0.04 3.15 3.08 2p45A1 PHE 8 HB3 0.01 0.21 0.12 -0.04 3.06 3.35 2p45A1 PHE 8 HD2 0.07 -0.01 -0.45 -0.04 7.28 6.85 2p45A1 PHE 8 HE2 0.05 -0.04 -0.29 -0.04 7.38 7.06 2p45A1 PHE 8 HZ 0.14 -0.01 -0.14 -0.04 7.32 7.26 2p45A1 GLU 9 H 0.18 0.44 -0.17 -0.55 8.60 8.51 2p45A1 GLU 9 HA 0.07 -0.05 0.45 -0.75 4.29 4.01 2p45A1 GLU 9 HB2 0.07 0.11 0.18 -0.04 2.09 2.41 2p45A1 GLU 9 HB3 0.06 -0.06 0.04 -0.04 1.99 1.99 2p45A1 GLU 9 HG2 0.18 -0.08 0.04 -0.04 2.34 2.44 2p45A1 GLU 9 HG3 0.17 0.26 0.08 -0.04 2.34 2.81 2p45A1 ARG 10 H -0.00 0.54 -0.09 -0.55 8.46 8.35 2p45A1 ARG 10 HA -0.02 0.00 0.49 -0.75 4.34 4.06 2p45A1 ARG 10 HB2 -0.01 -0.07 0.13 -0.04 1.90 1.90 2p45A1 ARG 10 HB3 -0.03 0.07 0.18 -0.04 1.80 1.97 2p45A1 ARG 10 HG2 -0.04 0.11 -0.19 -0.04 1.67 1.51 2p45A1 ARG 10 HG3 -0.02 -0.08 0.09 -0.04 1.67 1.63 2p45A1 ARG 10 HD2 -0.02 0.11 -0.01 -0.04 3.22 3.26 2p45A1 ARG 10 HD3 -0.01 -0.11 0.01 -0.04 3.22 3.07 2p45A1 GLN 11 H -0.19 0.54 -0.08 -0.55 8.47 8.19 2p45A1 GLN 11 HA -0.27 0.11 0.53 -0.75 4.36 3.97 2p45A1 GLN 11 HB2 -0.61 0.01 0.10 -0.04 2.15 1.61 2p45A1 GLN 11 HB3 -0.81 -0.08 0.08 -0.04 2.02 1.17 2p45A1 GLN 11 HG2 -0.17 0.02 -0.01 -0.04 2.40 2.20 2p45A1 GLN 11 HG3 -0.13 0.16 0.09 -0.04 2.39 2.47 2p45A1 GLN 11 HE21 0.07 -0.06 -0.00 -0.04 6.97 6.94 2p45A1 GLN 11 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 2p45A1 HIS 12 H -0.34 0.32 -0.18 -0.55 8.41 7.66 2p45A1 HIS 12 HA -0.55 0.32 1.10 -0.75 4.63 4.74 2p45A1 HIS 12 HB2 -1.42 0.10 -0.01 -0.04 3.26 1.89 2p45A1 HIS 12 HB3 -0.55 -0.13 0.09 -0.04 3.20 2.57 2p45A1 HIS 12 HD2 -0.37 -0.01 -0.05 -0.04 6.97 6.50 2p45A1 HIS 12 HE1 -0.18 -0.07 0.08 -0.04 7.75 7.54 2p45A1 MET 13 H -0.06 0.51 0.16 -0.55 8.47 8.52 2p45A1 MET 13 HA 0.02 0.12 1.05 -0.75 4.52 4.96 2p45A1 MET 13 HB2 0.03 0.22 0.28 -0.04 2.15 2.63 2p45A1 MET 13 HB3 0.05 -0.13 0.05 -0.04 2.03 1.96 2p45A1 MET 13 HG2 0.06 0.05 -0.12 -0.04 2.63 2.58 2p45A1 MET 13 HG3 0.16 -0.07 0.02 -0.04 2.56 2.62 2p45A1 MET 13 HE3 0.08 -0.01 -0.11 -0.04 2.10 2.02 2p45A1 ASP 14 H -0.03 0.77 0.16 -0.55 8.40 8.75 2p45A1 ASP 14 HA -0.02 0.12 0.58 -0.75 4.63 4.56 2p45A1 ASP 14 HB2 -0.14 0.12 -0.16 -0.04 2.71 2.49 2p45A1 ASP 14 HB3 -0.27 -0.01 -0.04 -0.04 2.70 2.34 2p45A1 SER 15 H 0.02 0.18 0.02 -0.55 8.46 8.13 2p45A1 SER 15 HA 0.06 0.17 0.27 -0.75 4.49 4.24 2p45A1 SER 15 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 2p45A1 SER 15 HB3 0.04 -0.09 0.05 -0.04 3.93 3.89 2p45A1 SER 16 H 0.04 0.04 -0.41 -0.55 8.46 7.58 2p45A1 SER 16 HA 0.03 0.07 0.34 -0.75 4.49 4.18 2p45A1 SER 16 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 2p45A1 SER 16 HB3 0.01 -0.02 0.03 -0.04 3.93 3.90 2p45A1 THR 17 H 0.13 0.36 -0.31 -0.55 8.28 7.91 2p45A1 THR 17 HA 0.03 0.16 0.86 -0.75 4.39 4.70 2p45A1 THR 17 HB -0.01 0.03 0.07 -0.04 4.32 4.37 2p45A1 THR 17 HG23 0.07 -0.02 -0.17 -0.04 1.22 1.06 2p45A1 SER 18 H -0.04 0.13 0.12 -0.55 8.46 8.12 2p45A1 SER 18 HA 0.01 0.23 0.60 -0.75 4.49 4.58 2p45A1 SER 18 HB2 -0.04 0.01 0.11 -0.04 3.95 3.99 2p45A1 SER 18 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93 2p45A1 ALA 19 H -0.34 0.23 -0.12 -0.55 8.40 7.62 2p45A1 ALA 19 HA -0.89 0.10 0.38 -0.75 4.34 3.17 2p45A1 ALA 19 HB3 -0.22 0.04 -0.15 -0.04 1.41 1.05 2p45A1 ALA 20 H -0.49 0.18 0.04 -0.55 8.40 7.58 2p45A1 ALA 20 HA -0.56 0.07 0.68 -0.75 4.34 3.78 2p45A1 ALA 20 HB3 -0.58 0.01 0.04 -0.04 1.41 0.83 2p45A1 SER 21 H -0.07 0.15 0.13 -0.55 8.46 8.12 2p45A1 SER 21 HA -0.07 0.23 0.73 -0.75 4.49 4.63 2p45A1 SER 21 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 2p45A1 SER 21 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 2p45A1 SER 22 H 0.02 0.13 -0.03 -0.55 8.46 8.04 2p45A1 SER 22 HA 0.01 0.26 0.85 -0.75 4.49 4.86 2p45A1 SER 22 HB2 0.03 0.00 0.06 -0.04 3.95 4.01 2p45A1 SER 22 HB3 0.03 0.16 -0.16 -0.04 3.93 3.92 2p45A1 SER 23 H 0.03 0.25 0.16 -0.55 8.46 8.35 2p45A1 SER 23 HA 0.05 0.14 0.47 -0.75 4.49 4.39 2p45A1 SER 23 HB2 0.04 0.04 0.20 -0.04 3.95 4.19 2p45A1 SER 23 HB3 0.02 0.06 0.16 -0.04 3.93 4.13 2p45A1 ASN 24 H 0.05 0.06 -0.32 -0.55 8.53 7.77 2p45A1 ASN 24 HA 0.06 0.19 0.75 -0.75 4.76 5.00 2p45A1 ASN 24 HB2 0.03 0.01 0.04 -0.04 2.88 2.91 2p45A1 ASN 24 HB3 0.02 0.03 -0.07 -0.04 2.79 2.73 2p45A1 ASN 24 HD21 -0.00 0.08 -0.02 -0.04 7.03 7.04 2p45A1 ASN 24 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 2p45A1 TYR 25 H 0.16 0.49 -0.32 -0.55 8.29 8.08 2p45A1 TYR 25 HA -0.04 0.06 0.32 -0.75 4.56 4.14 2p45A1 TYR 25 HB2 -0.02 -0.11 0.13 -0.04 3.06 3.01 2p45A1 TYR 25 HB3 -0.00 0.06 0.08 -0.04 2.98 3.07 2p45A1 TYR 25 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 2p45A1 TYR 25 HE2 -0.07 0.06 -0.13 -0.04 6.85 6.66 2p45A1 CYS 26 H 0.19 0.17 -0.25 -0.55 8.50 8.06 2p45A1 CYS 26 HA -0.06 0.09 0.32 -0.75 4.58 4.17 2p45A1 CYS 26 HB2 0.15 0.03 -0.19 -0.04 2.97 2.92 2p45A1 CYS 26 HB3 -0.04 0.05 -0.18 -0.04 2.97 2.76 2p45A1 ASN 27 H 0.08 0.10 -0.26 -0.55 8.53 7.90 2p45A1 ASN 27 HA 0.18 0.10 0.38 -0.75 4.76 4.67 2p45A1 ASN 27 HB2 0.04 0.06 0.14 -0.04 2.88 3.07 2p45A1 ASN 27 HB3 0.05 0.06 0.02 -0.04 2.79 2.88 2p45A1 ASN 27 HD21 0.06 0.01 0.10 -0.04 7.03 7.16 2p45A1 ASN 27 HD22 0.04 -0.02 0.08 -0.04 7.74 7.80 2p45A1 GLN 28 H -0.08 0.46 -0.25 -0.55 8.47 8.05 2p45A1 GLN 28 HA -0.08 0.06 0.44 -0.75 4.36 4.03 2p45A1 GLN 28 HB2 -0.19 0.06 0.14 -0.04 2.15 2.12 2p45A1 GLN 28 HB3 -0.15 -0.03 -0.02 -0.04 2.02 1.78 2p45A1 GLN 28 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.30 2p45A1 GLN 28 HG3 -0.04 0.01 0.00 -0.04 2.39 2.32 2p45A1 GLN 28 HE21 -0.01 -0.07 -0.10 -0.04 6.97 6.74 2p45A1 GLN 28 HE22 -0.12 0.06 -0.04 -0.04 7.69 7.55 2p45A1 MET 29 H -0.38 0.66 0.03 -0.55 8.47 8.24 2p45A1 MET 29 HA -0.33 0.02 0.38 -0.75 4.52 3.84 2p45A1 MET 29 HB2 -0.84 0.04 0.03 -0.04 2.15 1.34 2p45A1 MET 29 HB3 -1.05 0.06 -0.09 -0.04 2.03 0.90 2p45A1 MET 29 HG2 -0.85 -0.04 -0.00 -0.04 2.63 1.70 2p45A1 MET 29 HG3 -1.81 -0.06 -0.07 -0.04 2.56 0.57 2p45A1 MET 29 HE3 -0.62 0.02 -0.07 -0.04 2.10 1.39 2p45A1 MET 30 H -0.19 0.69 -0.09 -0.55 8.47 8.34 2p45A1 MET 30 HA -0.03 0.08 0.40 -0.75 4.52 4.22 2p45A1 MET 30 HB2 -0.27 0.11 -0.04 -0.04 2.15 1.91 2p45A1 MET 30 HB3 -0.25 -0.03 -0.15 -0.04 2.03 1.56 2p45A1 MET 30 HG2 -0.34 -0.01 -0.02 -0.04 2.63 2.21 2p45A1 MET 30 HG3 -1.66 -0.05 -0.21 -0.04 2.56 0.61 2p45A1 MET 30 HE3 -0.20 0.01 -0.19 -0.04 2.10 1.68 2p45A1 LYS 31 H -0.06 0.37 -0.40 -0.55 8.42 7.76 2p45A1 LYS 31 HA -0.00 -0.05 0.54 -0.75 4.32 4.06 2p45A1 LYS 31 HB2 -0.00 0.09 0.12 -0.04 1.87 2.04 2p45A1 LYS 31 HB3 -0.04 0.12 0.17 -0.04 1.79 2.00 2p45A1 LYS 31 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.25 2p45A1 LYS 31 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2p45A1 LYS 31 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 2p45A1 LYS 31 HD3 -0.02 0.04 0.03 -0.04 1.68 1.68 2p45A1 LYS 31 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 2p45A1 LYS 31 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2p45A1 SER 32 H -0.10 0.57 0.06 -0.55 8.46 8.44 2p45A1 SER 32 HA -0.05 0.04 0.24 -0.75 4.49 3.97 2p45A1 SER 32 HB2 -0.08 -0.05 0.09 -0.04 3.95 3.87 2p45A1 SER 32 HB3 -0.09 0.00 0.11 -0.04 3.93 3.91 2p45A1 ARG 33 H -0.06 0.51 -0.30 -0.55 8.46 8.06 2p45A1 ARG 33 HA -0.03 0.10 0.76 -0.75 4.34 4.41 2p45A1 ARG 33 HB2 0.06 0.05 0.08 -0.04 1.90 2.05 2p45A1 ARG 33 HB3 0.02 0.11 0.15 -0.04 1.80 2.04 2p45A1 ARG 33 HG2 -0.13 -0.13 -0.03 -0.04 1.67 1.35 2p45A1 ARG 33 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 2p45A1 ARG 33 HD2 -0.01 0.10 0.15 -0.04 3.22 3.42 2p45A1 ARG 33 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2p45A1 ASN 34 H -0.02 0.44 -0.47 -0.55 8.53 7.93 2p45A1 ASN 34 HA 0.00 0.02 0.32 -0.75 4.76 4.35 2p45A1 ASN 34 HB2 -0.01 0.20 -0.03 -0.04 2.88 3.00 2p45A1 ASN 34 HB3 0.00 -0.11 0.21 -0.04 2.79 2.85 2p45A1 ASN 34 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2p45A1 ASN 34 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 2p45A1 LEU 35 H -0.01 0.53 -0.04 -0.55 8.37 8.30 2p45A1 LEU 35 HA -0.00 0.13 0.75 -0.75 4.35 4.47 2p45A1 LEU 35 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 2p45A1 LEU 35 HB3 -0.05 -0.07 0.15 -0.04 1.64 1.63 2p45A1 LEU 35 HG -0.02 -0.01 -0.23 -0.04 1.64 1.33 2p45A1 LEU 35 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.74 2p45A1 LEU 35 HD23 -0.08 0.01 -0.19 -0.04 0.89 0.58 2p45A1 THR 36 H 0.04 0.11 -0.15 -0.55 8.28 7.73 2p45A1 THR 36 HA 0.14 0.38 1.00 -0.75 4.39 5.16 2p45A1 THR 36 HB 0.14 -0.06 0.07 -0.04 4.32 4.43 2p45A1 THR 36 HG23 0.18 0.01 -0.32 -0.04 1.22 1.05 2p45A1 LYS 37 H 0.07 0.21 -0.16 -0.55 8.42 7.99 2p45A1 LYS 37 HA 0.13 0.10 0.43 -0.75 4.32 4.23 2p45A1 LYS 37 HB2 0.05 0.06 0.11 -0.04 1.87 2.04 2p45A1 LYS 37 HB3 0.06 0.01 0.00 -0.04 1.79 1.82 2p45A1 LYS 37 HG2 0.04 0.01 0.02 -0.04 1.46 1.48 2p45A1 LYS 37 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 2p45A1 LYS 37 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2p45A1 LYS 37 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2p45A1 LYS 37 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 2p45A1 LYS 37 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2p45A1 ASP 38 H 0.06 0.09 -0.08 -0.55 8.40 7.92 2p45A1 ASP 38 HA -0.01 0.17 0.66 -0.75 4.63 4.70 2p45A1 ASP 38 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 2p45A1 ASP 38 HB3 -0.03 -0.00 0.02 -0.04 2.70 2.65 2p45A1 ARG 39 H 0.06 0.29 -0.14 -0.55 8.46 8.12 2p45A1 ARG 39 HA -0.35 0.07 0.28 -0.75 4.34 3.58 2p45A1 ARG 39 HB2 -0.06 -0.02 0.04 -0.04 1.90 1.82 2p45A1 ARG 39 HB3 -0.13 0.17 0.01 -0.04 1.80 1.80 2p45A1 ARG 39 HG2 -0.03 -0.01 -0.30 -0.04 1.67 1.29 2p45A1 ARG 39 HG3 0.01 -0.06 -0.35 -0.04 1.67 1.24 2p45A1 ARG 39 HD2 0.01 -0.04 -0.16 -0.04 3.22 2.98 2p45A1 ARG 39 HD3 0.02 0.21 -0.38 -0.04 3.22 3.02 2p45A1 CYS 40 H 0.10 0.11 0.05 -0.55 8.50 8.21 2p45A1 CYS 40 HA 0.20 0.11 0.71 -0.75 4.58 4.84 2p45A1 CYS 40 HB2 0.06 0.00 0.09 -0.04 2.97 3.09 2p45A1 CYS 40 HB3 0.04 0.08 -0.09 -0.04 2.97 2.95 2p45A1 LYS 41 H 0.15 0.39 0.19 -0.55 8.42 8.59 2p45A1 LYS 41 HA 0.07 0.04 0.49 -0.75 4.32 4.16 2p45A1 LYS 41 HB2 0.04 0.10 0.18 -0.04 1.87 2.15 2p45A1 LYS 41 HB3 0.06 -0.05 0.09 -0.04 1.79 1.85 2p45A1 LYS 41 HG2 0.03 -0.00 -0.16 -0.04 1.46 1.29 2p45A1 LYS 41 HG3 0.03 -0.04 0.08 -0.04 1.46 1.48 2p45A1 LYS 41 HD2 -0.04 -0.01 0.06 -0.04 1.69 1.66 2p45A1 LYS 41 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 2p45A1 LYS 41 HE2 0.01 0.20 0.14 -0.04 2.99 3.31 2p45A1 LYS 41 HE3 0.02 -0.06 0.06 -0.04 2.99 2.97 2p45A1 PRO 42 HA 0.10 0.03 0.25 -0.51 4.44 4.31 2p45A1 PRO 42 HB2 0.05 0.00 0.07 -0.04 2.28 2.36 2p45A1 PRO 42 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 2p45A1 PRO 42 HG2 0.03 -0.00 0.11 -0.04 2.03 2.12 2p45A1 PRO 42 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 2p45A1 PRO 42 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 2p45A1 PRO 42 HD3 0.05 0.16 0.32 -0.04 3.65 4.13 2p45A1 VAL 43 H 0.07 0.26 -0.00 -0.55 8.24 8.02 2p45A1 VAL 43 HA 0.10 0.39 1.01 -0.75 4.13 4.88 2p45A1 VAL 43 HB 0.05 -0.04 0.03 -0.04 2.12 2.11 2p45A1 VAL 43 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.89 2p45A1 VAL 43 HG23 0.06 -0.03 -0.15 -0.04 0.95 0.79 2p45A1 ASN 44 H -0.02 0.52 0.34 -0.55 8.53 8.82 2p45A1 ASN 44 HA -0.08 0.08 0.60 -0.75 4.76 4.61 2p45A1 ASN 44 HB2 -0.16 0.07 -0.28 -0.04 2.88 2.47 2p45A1 ASN 44 HB3 -0.28 -0.09 -0.09 -0.04 2.79 2.28 2p45A1 ASN 44 HD21 -1.31 0.70 0.06 -0.04 7.03 6.44 2p45A1 ASN 44 HD22 -1.25 -0.21 -0.25 -0.04 7.74 5.99 2p45A1 THR 45 H -0.27 0.24 0.17 -0.55 8.28 7.87 2p45A1 THR 45 HA -0.23 0.29 1.14 -0.75 4.39 4.84 2p45A1 THR 45 HB -1.33 -0.02 0.02 -0.04 4.32 2.95 2p45A1 THR 45 HG23 -0.42 -0.01 -0.27 -0.04 1.22 0.49 2p45A1 PHE 46 H -0.01 0.54 0.33 -0.55 8.34 8.65 2p45A1 PHE 46 HA -0.18 0.32 0.86 -0.75 4.62 4.86 2p45A1 PHE 46 HB2 -0.05 -0.12 0.01 -0.04 3.15 2.95 2p45A1 PHE 46 HB3 -0.20 -0.02 -0.24 -0.04 3.06 2.56 2p45A1 PHE 46 HD2 -0.04 -0.05 -0.31 -0.04 7.28 6.84 2p45A1 PHE 46 HE2 -0.18 0.04 -0.21 -0.04 7.38 6.99 2p45A1 PHE 46 HZ -0.21 0.03 -0.27 -0.04 7.32 6.83 2p45A1 VAL 47 H -0.03 0.70 0.28 -0.55 8.24 8.65 2p45A1 VAL 47 HA -0.00 0.20 0.95 -0.75 4.13 4.52 2p45A1 VAL 47 HB 0.08 -0.02 0.16 -0.04 2.12 2.31 2p45A1 VAL 47 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.86 2p45A1 VAL 47 HG23 0.13 0.03 -0.12 -0.04 0.95 0.95 2p45A1 HIS 48 H 0.12 0.80 0.17 -0.55 8.41 8.95 2p45A1 HIS 48 HA 0.04 0.32 0.61 -0.75 4.63 4.84 2p45A1 HIS 48 HB2 -0.01 -0.00 0.05 -0.04 3.26 3.26 2p45A1 HIS 48 HB3 -0.01 0.15 0.04 -0.04 3.20 3.34 2p45A1 HIS 48 HD2 -0.05 0.01 -0.43 -0.04 6.97 6.45 2p45A1 HIS 48 HE1 -0.26 -0.04 -0.31 -0.04 7.75 7.09 2p45A1 GLU 49 H 0.07 0.35 -0.23 -0.55 8.60 8.25 2p45A1 GLU 49 HA 0.07 0.15 0.57 -0.75 4.29 4.33 2p45A1 GLU 49 HB2 0.07 0.01 -0.09 -0.04 2.09 2.04 2p45A1 GLU 49 HB3 0.06 -0.10 0.12 -0.04 1.99 2.02 2p45A1 GLU 49 HG2 0.09 -0.00 -0.50 -0.04 2.34 1.88 2p45A1 GLU 49 HG3 0.07 -0.00 -0.07 -0.04 2.34 2.30 2p45A1 SER 50 H 0.04 0.13 0.13 -0.55 8.46 8.22 2p45A1 SER 50 HA 0.04 0.15 0.56 -0.75 4.49 4.49 2p45A1 SER 50 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 2p45A1 SER 50 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 2p45A1 LEU 51 H 0.04 0.19 0.20 -0.55 8.37 8.25 2p45A1 LEU 51 HA 0.07 0.14 0.44 -0.75 4.35 4.26 2p45A1 LEU 51 HB2 0.05 0.06 0.16 -0.04 1.64 1.86 2p45A1 LEU 51 HB3 0.03 -0.03 0.14 -0.04 1.64 1.74 2p45A1 LEU 51 HG 0.03 -0.01 -0.16 -0.04 1.64 1.46 2p45A1 LEU 51 HD13 0.09 0.01 0.04 -0.04 0.93 1.04 2p45A1 LEU 51 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2p45A1 ALA 52 H 0.03 0.09 -0.10 -0.55 8.40 7.87 2p45A1 ALA 52 HA 0.01 0.12 0.41 -0.75 4.34 4.12 2p45A1 ALA 52 HB3 0.01 0.02 0.03 -0.04 1.41 1.44 2p45A1 ASP 53 H 0.03 0.05 -0.35 -0.55 8.40 7.58 2p45A1 ASP 53 HA 0.01 0.08 0.37 -0.75 4.63 4.34 2p45A1 ASP 53 HB2 0.04 0.01 0.08 -0.04 2.71 2.79 2p45A1 ASP 53 HB3 0.03 0.05 -0.05 -0.04 2.70 2.70 2p45A1 VAL 54 H 0.05 0.44 -0.22 -0.55 8.24 7.96 2p45A1 VAL 54 HA 0.04 0.05 0.51 -0.75 4.13 3.98 2p45A1 VAL 54 HB 0.12 0.05 0.08 -0.04 2.12 2.33 2p45A1 VAL 54 HG13 0.20 -0.00 -0.11 -0.04 0.97 1.02 2p45A1 VAL 54 HG23 0.12 0.02 -0.10 -0.04 0.95 0.95 2p45A1 GLN 55 H 0.00 0.67 -0.02 -0.55 8.47 8.58 2p45A1 GLN 55 HA -0.11 0.02 0.42 -0.75 4.36 3.94 2p45A1 GLN 55 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 2p45A1 GLN 55 HB3 -0.05 0.01 0.02 -0.04 2.02 1.96 2p45A1 GLN 55 HG2 -0.06 -0.02 0.04 -0.04 2.40 2.33 2p45A1 GLN 55 HG3 -0.00 0.09 0.07 -0.04 2.39 2.50 2p45A1 GLN 55 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 2p45A1 GLN 55 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2p45A1 ALA 56 H -0.03 0.40 -0.42 -0.55 8.40 7.81 2p45A1 ALA 56 HA -0.05 0.03 0.33 -0.75 4.34 3.89 2p45A1 ALA 56 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 2p45A1 VAL 57 H -0.07 0.46 -0.52 -0.55 8.24 7.57 2p45A1 VAL 57 HA -0.13 -0.05 0.31 -0.75 4.13 3.50 2p45A1 VAL 57 HB -0.07 0.17 0.03 -0.04 2.12 2.21 2p45A1 VAL 57 HG13 -0.02 -0.03 -0.31 -0.04 0.97 0.57 2p45A1 VAL 57 HG23 -0.02 -0.00 0.07 -0.04 0.95 0.96 2p45A1 CYS 58 H -0.17 0.48 -0.37 -0.55 8.50 7.89 2p45A1 CYS 58 HA -0.53 0.02 0.19 -0.75 4.58 3.50 2p45A1 CYS 58 HB2 -0.20 0.22 -0.00 -0.04 2.97 2.94 2p45A1 CYS 58 HB3 -0.42 -0.07 -0.09 -0.04 2.97 2.36 2p45A1 SER 59 H -0.15 0.46 -0.60 -0.55 8.46 7.62 2p45A1 SER 59 HA -0.10 0.12 0.75 -0.75 4.49 4.51 2p45A1 SER 59 HB2 -0.02 -0.07 0.14 -0.04 3.95 3.96 2p45A1 SER 59 HB3 -0.05 0.00 -0.00 -0.04 3.93 3.83 2p45A1 GLN 60 H -0.09 0.52 -0.23 -0.55 8.47 8.12 2p45A1 GLN 60 HA -0.26 0.09 0.70 -0.75 4.36 4.13 2p45A1 GLN 60 HB2 -0.30 0.15 0.14 -0.04 2.15 2.09 2p45A1 GLN 60 HB3 -1.19 -0.07 0.24 -0.04 2.02 0.96 2p45A1 GLN 60 HG2 -0.95 -0.00 -0.07 -0.04 2.40 1.34 2p45A1 GLN 60 HG3 -0.30 0.14 -0.19 -0.04 2.39 1.99 2p45A1 GLN 60 HE21 -0.07 -0.03 -0.12 -0.04 6.97 6.71 2p45A1 GLN 60 HE22 -0.11 0.09 -0.20 -0.04 7.69 7.43 2p45A1 LYS 61 H -0.02 0.36 0.20 -0.55 8.42 8.40 2p45A1 LYS 61 HA 0.15 0.06 0.33 -0.75 4.32 4.11 2p45A1 LYS 61 HB2 0.25 -0.03 0.08 -0.04 1.87 2.13 2p45A1 LYS 61 HB3 0.07 -0.02 0.15 -0.04 1.79 1.95 2p45A1 LYS 61 HG2 -0.00 0.13 -0.41 -0.04 1.46 1.14 2p45A1 LYS 61 HG3 0.06 -0.01 -0.01 -0.04 1.46 1.45 2p45A1 LYS 61 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2p45A1 LYS 61 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.54 2p45A1 LYS 61 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.91 2p45A1 LYS 61 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2p45A1 ASN 62 H 0.02 0.11 0.22 -0.55 8.53 8.33 2p45A1 ASN 62 HA -0.80 0.30 0.67 -0.75 4.76 4.17 2p45A1 ASN 62 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 2p45A1 ASN 62 HB3 -0.08 -0.10 0.18 -0.04 2.79 2.75 2p45A1 ASN 62 HD21 -0.26 0.35 0.23 -0.04 7.03 7.31 2p45A1 ASN 62 HD22 -0.90 0.39 0.20 -0.04 7.74 7.40 2p45A1 VAL 63 H -0.35 0.72 0.19 -0.55 8.24 8.25 2p45A1 VAL 63 HA -0.10 0.10 0.66 -0.75 4.13 4.03 2p45A1 VAL 63 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 2p45A1 VAL 63 HG13 -0.07 0.02 -0.31 -0.04 0.97 0.58 2p45A1 VAL 63 HG23 -0.11 0.00 -0.41 -0.04 0.95 0.39 2p45A1 ALA 64 H -0.07 0.11 0.07 -0.55 8.40 7.96 2p45A1 ALA 64 HA -0.07 0.09 0.75 -0.75 4.34 4.35 2p45A1 ALA 64 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2p45A1 CYS 65 H -0.05 0.65 0.18 -0.55 8.50 8.73 2p45A1 CYS 65 HA -0.06 0.13 0.58 -0.75 4.58 4.48 2p45A1 CYS 65 HB2 -0.03 -0.11 -0.04 -0.04 2.97 2.75 2p45A1 CYS 65 HB3 -0.04 -0.04 0.01 -0.04 2.97 2.86 2p45A1 LYS 66 H -0.04 0.18 0.06 -0.55 8.42 8.07 2p45A1 LYS 66 HA -0.02 0.13 0.29 -0.75 4.32 3.97 2p45A1 LYS 66 HB2 -0.01 0.04 0.06 -0.04 1.87 1.91 2p45A1 LYS 66 HB3 -0.02 0.00 0.07 -0.04 1.79 1.80 2p45A1 LYS 66 HG2 -0.03 -0.13 0.10 -0.04 1.46 1.36 2p45A1 LYS 66 HG3 -0.02 0.01 -0.08 -0.04 1.46 1.33 2p45A1 LYS 66 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2p45A1 LYS 66 HD3 -0.00 0.00 0.06 -0.04 1.68 1.70 2p45A1 LYS 66 HE2 -0.00 0.03 0.16 -0.04 2.99 3.13 2p45A1 LYS 66 HE3 -0.00 -0.08 0.04 -0.04 2.99 2.91 2p45A1 ASN 67 H -0.03 -0.00 -0.28 -0.55 8.53 7.67 2p45A1 ASN 67 HA -0.02 0.22 0.65 -0.75 4.76 4.85 2p45A1 ASN 67 HB2 -0.02 0.06 0.14 -0.04 2.88 3.01 2p45A1 ASN 67 HB3 -0.03 0.02 0.05 -0.04 2.79 2.79 2p45A1 ASN 67 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.88 2p45A1 ASN 67 HD22 -0.05 0.07 -0.01 -0.04 7.74 7.70 2p45A1 GLY 68 H -0.02 0.58 -0.50 -0.55 8.43 7.93 2p45A1 GLY 68 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 2p45A1 GLY 68 HA3 -0.02 0.11 0.49 -0.51 4.01 4.09 2p45A1 GLN 69 H -0.02 -0.04 -0.42 -0.55 8.47 7.45 2p45A1 GLN 69 HA -0.01 0.18 0.64 -0.75 4.36 4.41 2p45A1 GLN 69 HB2 -0.01 -0.07 -0.01 -0.04 2.15 2.02 2p45A1 GLN 69 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 2p45A1 GLN 69 HG2 -0.00 0.07 -0.01 -0.04 2.40 2.42 2p45A1 GLN 69 HG3 -0.01 0.04 -0.11 -0.04 2.39 2.27 2p45A1 GLN 69 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2p45A1 GLN 69 HE22 -0.00 0.05 -0.03 -0.04 7.69 7.66 2p45A1 THR 70 H -0.00 0.14 0.14 -0.55 8.28 8.01 2p45A1 THR 70 HA -0.05 0.16 0.77 -0.75 4.39 4.52 2p45A1 THR 70 HB -0.04 0.00 0.11 -0.04 4.32 4.35 2p45A1 THR 70 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2p45A1 ASN 71 H 0.01 0.00 -0.06 -0.55 8.53 7.93 2p45A1 ASN 71 HA 0.08 0.28 0.82 -0.75 4.76 5.18 2p45A1 ASN 71 HB2 0.23 0.16 0.27 -0.04 2.88 3.50 2p45A1 ASN 71 HB3 0.12 -0.03 0.08 -0.04 2.79 2.92 2p45A1 ASN 71 HD21 0.08 -0.09 -0.05 -0.04 7.03 6.93 2p45A1 ASN 71 HD22 0.08 0.60 0.18 -0.04 7.74 8.55 2p45A1 CYS 72 H -0.15 0.30 -0.31 -0.55 8.50 7.79 2p45A1 CYS 72 HA 0.00 0.29 1.02 -0.75 4.58 5.13 2p45A1 CYS 72 HB2 -0.11 0.12 -0.43 -0.04 2.97 2.52 2p45A1 CYS 72 HB3 -0.10 -0.01 -0.29 -0.04 2.97 2.53 2p45A1 TYR 73 H 0.00 0.42 0.26 -0.55 8.29 8.42 2p45A1 TYR 73 HA -0.04 0.36 0.82 -0.75 4.56 4.95 2p45A1 TYR 73 HB2 -0.10 -0.12 -0.19 -0.04 3.06 2.61 2p45A1 TYR 73 HB3 -0.08 0.21 -0.22 -0.04 2.98 2.85 2p45A1 TYR 73 HD2 -0.04 0.01 -0.50 -0.04 7.15 6.58 2p45A1 TYR 73 HE2 0.11 -0.04 -0.13 -0.04 6.85 6.74 2p45A1 GLN 74 H -0.01 0.70 0.25 -0.55 8.47 8.86 2p45A1 GLN 74 HA -0.01 0.29 1.02 -0.75 4.36 4.91 2p45A1 GLN 74 HB2 -0.04 -0.06 -0.08 -0.04 2.15 1.93 2p45A1 GLN 74 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.03 2p45A1 GLN 74 HG2 -0.00 0.17 -0.22 -0.04 2.40 2.31 2p45A1 GLN 74 HG3 0.01 -0.00 -0.12 -0.04 2.39 2.24 2p45A1 GLN 74 HE21 -0.13 -0.05 -0.07 -0.04 6.97 6.68 2p45A1 GLN 74 HE22 -0.25 0.09 -0.08 -0.04 7.69 7.41 2p45A1 SER 75 H 0.04 0.55 0.33 -0.55 8.46 8.84 2p45A1 SER 75 HA -0.07 0.00 0.49 -0.75 4.49 4.17 2p45A1 SER 75 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 2p45A1 SER 75 HB3 0.04 0.00 0.18 -0.04 3.93 4.10 2p45A1 TYR 76 H -0.10 0.10 0.23 -0.55 8.29 7.97 2p45A1 TYR 76 HA 0.07 0.10 0.52 -0.75 4.56 4.50 2p45A1 TYR 76 HB2 0.06 -0.05 0.12 -0.04 3.06 3.15 2p45A1 TYR 76 HB3 0.06 0.00 0.04 -0.04 2.98 3.04 2p45A1 TYR 76 HD2 0.03 0.01 0.03 -0.04 7.15 7.18 2p45A1 TYR 76 HE2 0.03 0.01 0.00 -0.04 6.85 6.86 2p45A1 SER 77 H 0.17 0.04 -0.07 -0.55 8.46 8.05 2p45A1 SER 77 HA 0.14 0.15 0.73 -0.75 4.49 4.76 2p45A1 SER 77 HB2 0.07 -0.01 -0.00 -0.04 3.95 3.96 2p45A1 SER 77 HB3 0.04 0.07 0.07 -0.04 3.93 4.07 2p45A1 THR 78 H -0.15 0.09 0.06 -0.55 8.28 7.73 2p45A1 THR 78 HA -0.36 0.12 0.23 -0.75 4.39 3.62 2p45A1 THR 78 HB -0.14 -0.01 -0.43 -0.04 4.32 3.70 2p45A1 THR 78 HG23 -0.41 -0.01 -0.06 -0.04 1.22 0.70 2p45A1 MET 79 H -0.03 0.67 0.21 -0.55 8.47 8.77 2p45A1 MET 79 HA 0.02 0.12 0.81 -0.75 4.52 4.72 2p45A1 MET 79 HB2 0.07 0.03 0.01 -0.04 2.15 2.23 2p45A1 MET 79 HB3 0.07 0.02 -0.06 -0.04 2.03 2.03 2p45A1 MET 79 HG2 0.04 0.02 -0.11 -0.04 2.63 2.54 2p45A1 MET 79 HG3 0.04 0.10 -0.43 -0.04 2.56 2.23 2p45A1 MET 79 HE3 0.04 0.01 -0.13 -0.04 2.10 1.98 2p45A1 SER 80 H 0.05 0.19 0.15 -0.55 8.46 8.30 2p45A1 SER 80 HA 0.03 0.17 0.81 -0.75 4.49 4.74 2p45A1 SER 80 HB2 0.01 -0.04 0.22 -0.04 3.95 4.10 2p45A1 SER 80 HB3 0.10 0.14 0.29 -0.04 3.93 4.42 2p45A1 ILE 81 H 0.07 0.74 0.55 -0.55 8.25 9.06 2p45A1 ILE 81 HA 0.11 0.23 1.09 -0.75 4.18 4.87 2p45A1 ILE 81 HB 0.01 0.03 -0.03 -0.04 1.89 1.85 2p45A1 ILE 81 HG12 0.06 0.06 -0.06 -0.04 1.49 1.51 2p45A1 ILE 81 HG13 0.05 -0.08 -0.18 -0.04 1.21 0.96 2p45A1 ILE 81 HG23 0.12 0.01 -0.33 -0.04 0.93 0.69 2p45A1 ILE 81 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 2p45A1 THR 82 H 0.07 0.73 0.35 -0.55 8.28 8.88 2p45A1 THR 82 HA 0.05 0.28 1.01 -0.75 4.39 4.97 2p45A1 THR 82 HB 0.22 -0.02 0.09 -0.04 4.32 4.57 2p45A1 THR 82 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 2p45A1 ASP 83 H 0.04 0.66 0.30 -0.55 8.40 8.85 2p45A1 ASP 83 HA -0.01 0.17 0.93 -0.75 4.63 4.96 2p45A1 ASP 83 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 2p45A1 ASP 83 HB3 0.04 0.04 -0.07 -0.04 2.70 2.67 2p45A1 CYS 84 H 0.01 0.72 0.38 -0.55 8.50 9.06 2p45A1 CYS 84 HA 0.13 0.22 0.92 -0.75 4.58 5.10 2p45A1 CYS 84 HB2 -0.07 0.08 0.14 -0.04 2.97 3.08 2p45A1 CYS 84 HB3 -0.16 -0.03 -0.11 -0.04 2.97 2.64 2p45A1 ARG 85 H 0.20 0.48 0.24 -0.55 8.46 8.82 2p45A1 ARG 85 HA 0.16 0.31 1.12 -0.75 4.34 5.17 2p45A1 ARG 85 HB2 0.08 -0.05 -0.12 -0.04 1.90 1.76 2p45A1 ARG 85 HB3 0.08 -0.08 0.10 -0.04 1.80 1.85 2p45A1 ARG 85 HG2 0.05 0.19 -0.02 -0.04 1.67 1.85 2p45A1 ARG 85 HG3 0.06 0.01 0.08 -0.04 1.67 1.77 2p45A1 ARG 85 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2p45A1 ARG 85 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 2p45A1 GLU 86 H 0.11 0.72 0.32 -0.55 8.60 9.21 2p45A1 GLU 86 HA -0.49 0.07 0.58 -0.75 4.29 3.70 2p45A1 GLU 86 HB2 -0.13 0.10 0.12 -0.04 2.09 2.14 2p45A1 GLU 86 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 2p45A1 GLU 86 HG2 -0.16 0.22 -0.04 -0.04 2.34 2.32 2p45A1 GLU 86 HG3 -0.44 -0.04 0.11 -0.04 2.34 1.92 2p45A1 THR 87 H -0.20 0.47 0.30 -0.55 8.28 8.30 2p45A1 THR 87 HA -0.03 0.15 0.61 -0.75 4.39 4.36 2p45A1 THR 87 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 2p45A1 THR 87 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 2p45A1 GLY 88 H -0.02 0.12 0.16 -0.55 8.43 8.15 2p45A1 GLY 88 HA2 -0.02 0.14 0.41 -0.51 4.01 4.04 2p45A1 GLY 88 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2p45A1 SER 89 H -0.03 -0.02 -0.22 -0.55 8.46 7.65 2p45A1 SER 89 HA -0.02 0.20 0.54 -0.75 4.49 4.46 2p45A1 SER 89 HB2 -0.02 -0.05 -0.03 -0.04 3.95 3.81 2p45A1 SER 89 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2p45A1 SER 90 H -0.06 0.16 -0.46 -0.55 8.46 7.56 2p45A1 SER 90 HA -0.06 0.04 0.44 -0.75 4.49 4.15 2p45A1 SER 90 HB2 -0.17 -0.05 0.22 -0.04 3.95 3.91 2p45A1 SER 90 HB3 -0.12 0.22 0.08 -0.04 3.93 4.07 2p45A1 LYS 91 H -0.03 0.28 0.04 -0.55 8.42 8.16 2p45A1 LYS 91 HA 0.02 0.13 0.78 -0.75 4.32 4.50 2p45A1 LYS 91 HB2 -0.00 0.08 -0.14 -0.04 1.87 1.77 2p45A1 LYS 91 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.73 2p45A1 LYS 91 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2p45A1 LYS 91 HG3 0.01 0.08 0.03 -0.04 1.46 1.54 2p45A1 LYS 91 HD2 0.00 0.04 -0.07 -0.04 1.69 1.61 2p45A1 LYS 91 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2p45A1 LYS 91 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 2p45A1 LYS 91 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2p45A1 TYR 92 H 0.15 0.13 0.02 -0.55 8.29 8.04 2p45A1 TYR 92 HA -0.00 -0.03 0.34 -0.75 4.56 4.11 2p45A1 TYR 92 HB2 -0.00 -0.10 0.09 -0.04 3.06 3.01 2p45A1 TYR 92 HB3 -0.00 0.03 0.07 -0.04 2.98 3.04 2p45A1 TYR 92 HD2 0.01 -0.07 -0.28 -0.04 7.15 6.77 2p45A1 TYR 92 HE2 0.01 0.13 -0.18 -0.04 6.85 6.76 2p45A1 PRO 93 HA -1.39 0.05 0.30 -0.51 4.44 2.89 2p45A1 PRO 93 HB2 -0.42 0.03 0.08 -0.04 2.28 1.93 2p45A1 PRO 93 HB3 -0.78 0.06 0.05 -0.04 2.02 1.31 2p45A1 PRO 93 HG2 -0.16 0.01 -0.01 -0.04 2.03 1.84 2p45A1 PRO 93 HG3 -0.13 0.02 0.06 -0.04 2.03 1.94 2p45A1 PRO 93 HD2 -0.07 0.07 0.14 -0.04 3.68 3.77 2p45A1 PRO 93 HD3 -0.03 0.14 0.40 -0.04 3.65 4.12 2p45A1 ASN 94 H -0.10 0.50 0.11 -0.55 8.53 8.49 2p45A1 ASN 94 HA -0.08 0.15 0.66 -0.75 4.76 4.74 2p45A1 ASN 94 HB2 -0.05 0.07 0.18 -0.04 2.88 3.04 2p45A1 ASN 94 HB3 -0.04 -0.03 0.11 -0.04 2.79 2.79 2p45A1 ASN 94 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.92 2p45A1 ASN 94 HD22 -0.04 0.02 0.02 -0.04 7.74 7.71 2p45A1 CYS 95 H -0.03 0.34 -0.18 -0.55 8.50 8.07 2p45A1 CYS 95 HA -0.07 -0.07 0.03 -0.75 4.58 3.72 2p45A1 CYS 95 HB2 0.18 0.03 0.02 -0.04 2.97 3.15 2p45A1 CYS 95 HB3 0.08 0.03 -0.10 -0.04 2.97 2.94 2p45A1 ALA 96 H -0.25 0.12 0.20 -0.55 8.40 7.92 2p45A1 ALA 96 HA 0.01 0.19 0.93 -0.75 4.34 4.72 2p45A1 ALA 96 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 2p45A1 TYR 97 H 0.11 0.24 0.17 -0.55 8.29 8.26 2p45A1 TYR 97 HA 0.03 0.24 0.88 -0.75 4.56 4.96 2p45A1 TYR 97 HB2 0.04 -0.17 -0.27 -0.04 3.06 2.63 2p45A1 TYR 97 HB3 0.05 0.05 -0.27 -0.04 2.98 2.77 2p45A1 TYR 97 HD2 0.03 -0.04 -0.55 -0.04 7.15 6.55 2p45A1 TYR 97 HE2 0.02 0.14 -0.29 -0.04 6.85 6.69 2p45A1 LYS 98 H 0.12 0.79 0.30 -0.55 8.42 9.07 2p45A1 LYS 98 HA 0.08 0.09 0.86 -0.75 4.32 4.59 2p45A1 LYS 98 HB2 0.05 -0.02 0.10 -0.04 1.87 1.96 2p45A1 LYS 98 HB3 0.07 0.03 0.15 -0.04 1.79 2.00 2p45A1 LYS 98 HG2 0.05 0.07 -0.25 -0.04 1.46 1.30 2p45A1 LYS 98 HG3 0.04 -0.02 0.06 -0.04 1.46 1.50 2p45A1 LYS 98 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2p45A1 LYS 98 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2p45A1 LYS 98 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.89 2p45A1 LYS 98 HE3 0.04 0.02 -0.14 -0.04 2.99 2.87 2p45A1 THR 99 H 0.08 0.20 0.21 -0.55 8.28 8.23 2p45A1 THR 99 HA 0.12 0.23 0.77 -0.75 4.39 4.75 2p45A1 THR 99 HB 0.08 0.02 0.24 -0.04 4.32 4.61 2p45A1 THR 99 HG23 0.06 0.01 -0.14 -0.04 1.22 1.12 2p45A1 THR 100 H 0.06 0.69 0.30 -0.55 8.28 8.79 2p45A1 THR 100 HA 0.02 0.14 0.86 -0.75 4.39 4.65 2p45A1 THR 100 HB 0.04 -0.05 0.14 -0.04 4.32 4.42 2p45A1 THR 100 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2p45A1 GLN 101 H -0.01 0.18 0.13 -0.55 8.47 8.23 2p45A1 GLN 101 HA -0.02 0.25 0.98 -0.75 4.36 4.82 2p45A1 GLN 101 HB2 -0.09 -0.06 0.11 -0.04 2.15 2.07 2p45A1 GLN 101 HB3 -0.05 -0.00 0.18 -0.04 2.02 2.11 2p45A1 GLN 101 HG2 -0.11 0.01 0.01 -0.04 2.40 2.27 2p45A1 GLN 101 HG3 -0.06 0.03 -0.22 -0.04 2.39 2.10 2p45A1 GLN 101 HE21 -0.05 -0.05 0.07 -0.04 6.97 6.91 2p45A1 GLN 101 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.60 2p45A1 ALA 102 H 0.01 0.71 0.49 -0.55 8.40 9.06 2p45A1 ALA 102 HA -0.00 0.12 0.76 -0.75 4.34 4.46 2p45A1 ALA 102 HB3 0.02 0.01 -0.13 -0.04 1.41 1.27 2p45A1 ASN 103 H 0.00 0.22 0.10 -0.55 8.53 8.31 2p45A1 ASN 103 HA 0.00 0.32 0.81 -0.75 4.76 5.14 2p45A1 ASN 103 HB2 -0.01 -0.01 -0.11 -0.04 2.88 2.71 2p45A1 ASN 103 HB3 -0.01 -0.01 0.16 -0.04 2.79 2.88 2p45A1 ASN 103 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.88 2p45A1 ASN 103 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 2p45A1 LYS 104 H 0.01 0.65 0.29 -0.55 8.42 8.81 2p45A1 LYS 104 HA -0.04 0.15 0.90 -0.75 4.32 4.57 2p45A1 LYS 104 HB2 0.07 -0.02 -0.09 -0.04 1.87 1.79 2p45A1 LYS 104 HB3 0.08 0.14 0.03 -0.04 1.79 2.00 2p45A1 LYS 104 HG2 0.04 0.07 -0.11 -0.04 1.46 1.42 2p45A1 LYS 104 HG3 0.03 -0.17 -0.50 -0.04 1.46 0.78 2p45A1 LYS 104 HD2 0.05 -0.01 -0.14 -0.04 1.69 1.55 2p45A1 LYS 104 HD3 0.07 -0.00 -0.17 -0.04 1.68 1.54 2p45A1 LYS 104 HE2 0.08 -0.02 -0.24 -0.04 2.99 2.77 2p45A1 LYS 104 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.90 2p45A1 HIS 105 H 0.05 0.36 0.16 -0.55 8.41 8.44 2p45A1 HIS 105 HA 0.05 0.17 0.74 -0.75 4.63 4.83 2p45A1 HIS 105 HB2 0.03 -0.09 0.05 -0.04 3.26 3.22 2p45A1 HIS 105 HB3 0.03 0.11 0.02 -0.04 3.20 3.32 2p45A1 HIS 105 HD2 0.03 0.03 0.06 -0.04 6.97 7.05 2p45A1 HIS 105 HE1 0.06 0.16 -0.04 -0.04 7.75 7.88 2p45A1 ILE 106 H 0.11 0.16 0.27 -0.55 8.25 8.23 2p45A1 ILE 106 HA 0.04 0.24 1.11 -0.75 4.18 4.83 2p45A1 ILE 106 HB -0.01 0.03 0.05 -0.04 1.89 1.93 2p45A1 ILE 106 HG12 0.08 -0.02 0.08 -0.04 1.49 1.60 2p45A1 ILE 106 HG13 0.01 -0.01 -0.18 -0.04 1.21 0.99 2p45A1 ILE 106 HG23 0.26 0.02 -0.14 -0.04 0.93 1.02 2p45A1 ILE 106 HD13 0.17 0.00 -0.07 -0.04 0.88 0.94 2p45A1 ILE 107 H -0.35 0.63 0.34 -0.55 8.25 8.32 2p45A1 ILE 107 HA -0.10 0.44 1.01 -0.75 4.18 4.78 2p45A1 ILE 107 HB -0.17 -0.11 0.04 -0.04 1.89 1.61 2p45A1 ILE 107 HG12 -0.06 0.03 -0.23 -0.04 1.49 1.18 2p45A1 ILE 107 HG13 -0.05 0.09 -0.25 -0.04 1.21 0.96 2p45A1 ILE 107 HG23 -0.11 0.00 -0.30 -0.04 0.93 0.49 2p45A1 ILE 107 HD13 -0.02 -0.04 -0.49 -0.04 0.88 0.29 2p45A1 VAL 108 H -0.09 0.67 0.32 -0.55 8.24 8.59 2p45A1 VAL 108 HA -0.19 0.07 1.12 -0.75 4.13 4.37 2p45A1 VAL 108 HB -0.22 0.08 0.09 -0.04 2.12 2.02 2p45A1 VAL 108 HG13 -0.03 -0.03 -0.13 -0.04 0.97 0.75 2p45A1 VAL 108 HG23 -0.11 0.03 -0.13 -0.04 0.95 0.69 2p45A1 ALA 109 H -0.03 0.43 0.29 -0.55 8.40 8.54 2p45A1 ALA 109 HA 0.01 0.30 0.91 -0.75 4.34 4.82 2p45A1 ALA 109 HB3 0.12 -0.03 0.00 -0.04 1.41 1.46 2p45A1 CYS 110 H -0.02 0.67 0.32 -0.55 8.50 8.93 2p45A1 CYS 110 HA -0.39 0.21 0.94 -0.75 4.58 4.58 2p45A1 CYS 110 HB2 -0.69 0.06 -0.01 -0.04 2.97 2.29 2p45A1 CYS 110 HB3 -1.40 0.00 -0.22 -0.04 2.97 1.32 2p45A1 GLU 111 H -0.37 0.67 0.34 -0.55 8.60 8.70 2p45A1 GLU 111 HA 0.09 0.13 0.71 -0.75 4.29 4.47 2p45A1 GLU 111 HB2 -0.08 -0.03 -0.04 -0.04 2.09 1.89 2p45A1 GLU 111 HB3 0.01 -0.04 0.05 -0.04 1.99 1.98 2p45A1 GLU 111 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 2p45A1 GLU 111 HG3 -0.03 -0.05 -0.54 -0.04 2.34 1.68 2p45A1 GLY 112 H 0.16 0.12 0.13 -0.55 8.43 8.30 2p45A1 GLY 112 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 2p45A1 GLY 112 HA3 0.02 0.16 0.31 -0.51 4.01 4.00 2p45A1 ASN 113 H 0.02 0.20 0.03 -0.55 8.53 8.24 2p45A1 ASN 113 HA 0.04 0.04 0.56 -0.75 4.76 4.65 2p45A1 ASN 113 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 2p45A1 ASN 113 HB3 0.01 -0.02 0.15 -0.04 2.79 2.89 2p45A1 ASN 113 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2p45A1 ASN 113 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2p45A1 PRO 114 HA 0.02 0.06 0.27 -0.51 4.44 4.28 2p45A1 PRO 114 HB2 0.00 0.10 -0.14 -0.04 2.28 2.20 2p45A1 PRO 114 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2p45A1 PRO 114 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.95 2p45A1 PRO 114 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2p45A1 PRO 114 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2p45A1 PRO 114 HD3 0.00 0.09 0.28 -0.04 3.65 3.98 2p45A1 TYR 115 H 0.10 0.10 0.02 -0.55 8.29 7.96 2p45A1 TYR 115 HA -0.08 0.17 0.17 -0.75 4.56 4.08 2p45A1 TYR 115 HB2 -0.07 -0.01 0.07 -0.04 3.06 3.01 2p45A1 TYR 115 HB3 -0.12 -0.03 0.12 -0.04 2.98 2.91 2p45A1 TYR 115 HD2 -0.16 0.05 -0.16 -0.04 7.15 6.84 2p45A1 TYR 115 HE2 -0.33 0.07 -0.08 -0.04 6.85 6.48 2p45A1 VAL 116 H -0.24 0.59 0.29 -0.55 8.24 8.33 2p45A1 VAL 116 HA -0.23 0.20 0.88 -0.75 4.13 4.23 2p45A1 VAL 116 HB -0.15 0.02 0.05 -0.04 2.12 2.00 2p45A1 VAL 116 HG13 -0.06 -0.03 -0.42 -0.04 0.97 0.42 2p45A1 VAL 116 HG23 -0.11 0.04 -0.07 -0.04 0.95 0.77 2p45A1 PRO 117 HA -0.46 0.20 0.58 -0.51 4.44 4.25 2p45A1 PRO 117 HB2 -1.94 -0.01 -0.05 -0.04 2.28 0.23 2p45A1 PRO 117 HB3 -0.88 0.03 -0.00 -0.04 2.02 1.12 2p45A1 PRO 117 HG2 -0.33 -0.01 -0.16 -0.04 2.03 1.49 2p45A1 PRO 117 HG3 -0.33 0.09 -0.05 -0.04 2.03 1.70 2p45A1 PRO 117 HD2 -0.28 0.06 0.14 -0.04 3.68 3.56 2p45A1 PRO 117 HD3 -0.24 0.16 0.23 -0.04 3.65 3.76 2p45A1 VAL 118 H -0.35 0.69 0.47 -0.55 8.24 8.49 2p45A1 VAL 118 HA -0.16 0.21 0.82 -0.75 4.13 4.23 2p45A1 VAL 118 HB -0.35 -0.06 0.04 -0.04 2.12 1.72 2p45A1 VAL 118 HG13 -0.16 0.01 -0.27 -0.04 0.97 0.50 2p45A1 VAL 118 HG23 -0.31 0.00 -0.21 -0.04 0.95 0.40 2p45A1 HIS 119 H -0.12 0.31 0.33 -0.55 8.41 8.39 2p45A1 HIS 119 HA 0.26 0.23 0.62 -0.75 4.63 4.98 2p45A1 HIS 119 HB2 0.01 -0.16 0.00 -0.04 3.26 3.07 2p45A1 HIS 119 HB3 0.06 0.10 0.01 -0.04 3.20 3.33 2p45A1 HIS 119 HD2 0.00 -0.07 -0.15 -0.04 6.97 6.70 2p45A1 HIS 119 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.74 2p45A1 PHE 120 H 0.15 0.25 0.12 -0.55 8.34 8.30 2p45A1 PHE 120 HA 0.04 0.12 0.94 -0.75 4.62 4.97 2p45A1 PHE 120 HB2 -1.00 0.05 0.07 -0.04 3.15 2.22 2p45A1 PHE 120 HB3 -0.70 0.01 0.16 -0.04 3.06 2.49 2p45A1 PHE 120 HD2 -0.06 0.01 -0.23 -0.04 7.28 6.96 2p45A1 PHE 120 HE2 0.00 -0.06 -0.22 -0.04 7.38 7.06 2p45A1 PHE 120 HZ 0.01 -0.01 -0.17 -0.04 7.32 7.10 2p45A1 ASP 121 H -0.50 0.65 0.38 -0.55 8.40 8.39 2p45A1 ASP 121 HA -0.04 0.13 0.68 -0.75 4.63 4.65 2p45A1 ASP 121 HB2 -0.10 -0.09 -0.15 -0.04 2.71 2.33 2p45A1 ASP 121 HB3 -0.17 0.08 -0.08 -0.04 2.70 2.48 2p45A1 ALA 122 H -0.57 0.43 0.31 -0.55 8.40 8.03 2p45A1 ALA 122 HA 0.08 0.11 0.59 -0.75 4.34 4.35 2p45A1 ALA 122 HB3 -0.03 0.04 -0.16 -0.04 1.41 1.22 2p45A1 SER 123 H 0.11 0.25 0.17 -0.55 8.46 8.44 2p45A1 SER 123 HA 0.07 0.24 0.68 -0.75 4.49 4.73 2p45A1 SER 123 HB2 0.14 0.09 0.02 -0.04 3.95 4.16 2p45A1 SER 123 HB3 0.29 -0.03 -0.03 -0.04 3.93 4.12 2p45A1 VAL 124 H 0.11 0.65 0.08 -0.55 8.24 8.53 2p45A1 VAL 124 HA 0.06 0.22 0.59 -0.75 4.13 4.25 2p45A1 VAL 124 HB 0.04 0.02 0.02 -0.04 2.12 2.16 2p45A1 VAL 124 HG13 0.02 0.00 -0.27 -0.04 0.97 0.68 2p45A1 VAL 124 HG23 0.04 0.00 -0.12 -0.04 0.95 0.84