============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 7.940 -7.178 25.614 -99.200 -91.000 HIS 12 0.900 4.020 -8.873 27.798 -99.200 -91.000 TYR 23 0.840 1.156 -3.390 38.792 -99.200 -91.000 PHE 44 1.000 1.293 -5.349 33.192 -99.200 -91.000 HIS 46 0.900 6.957 -3.793 37.714 -99.200 -91.000 TYR 71 0.840 17.455 -13.748 21.143 -99.200 -91.000 TYR 90 0.840 -15.195 -8.991 28.844 -99.200 -91.000 TYR 95 0.840 -6.408 -10.137 35.086 -99.200 -91.000 HIS 103 0.900 18.017 -15.705 35.300 -99.200 -91.000 HIS 117 0.900 5.042 -12.690 20.083 -99.200 -91.000 PHE 118 1.000 7.485 -12.173 30.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3mA1 LYS 1 HA 0.00 -0.06 0.16 -0.75 4.32 3.67 1r3mA1 LYS 1 HB2 0.00 -0.03 0.04 -0.04 1.87 1.85 1r3mA1 LYS 1 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.66 1r3mA1 LYS 1 HG2 0.01 0.21 0.06 -0.04 1.46 1.69 1r3mA1 LYS 1 HG3 0.01 -0.04 0.07 -0.04 1.46 1.45 1r3mA1 LYS 1 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 1r3mA1 LYS 1 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1r3mA1 LYS 1 HE2 0.01 0.06 0.02 -0.04 2.99 3.03 1r3mA1 LYS 1 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1r3mA1 GLU 2 H 0.00 0.09 0.09 -0.55 8.60 8.24 1r3mA1 GLU 2 HA 0.00 0.07 0.66 -0.75 4.29 4.27 1r3mA1 GLU 2 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1r3mA1 GLU 2 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1r3mA1 GLU 2 HG2 0.00 0.09 -0.08 -0.04 2.34 2.32 1r3mA1 GLU 2 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1r3mA1 SER 3 H 0.01 0.10 0.17 -0.55 8.46 8.19 1r3mA1 SER 3 HA 0.00 0.19 0.59 -0.75 4.49 4.52 1r3mA1 SER 3 HB2 0.00 -0.06 0.11 -0.04 3.95 3.97 1r3mA1 SER 3 HB3 0.01 0.16 0.12 -0.04 3.93 4.18 1r3mA1 ALA 4 H -0.00 0.19 0.17 -0.55 8.40 8.21 1r3mA1 ALA 4 HA -0.02 0.15 0.38 -0.75 4.34 4.10 1r3mA1 ALA 4 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1r3mA1 ALA 5 H 0.00 0.06 -0.11 -0.55 8.40 7.82 1r3mA1 ALA 5 HA 0.04 0.39 0.45 -0.75 4.34 4.47 1r3mA1 ALA 5 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1r3mA1 ALA 6 H 0.03 0.07 -0.36 -0.55 8.40 7.59 1r3mA1 ALA 6 HA 0.04 0.08 0.56 -0.75 4.34 4.27 1r3mA1 ALA 6 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1r3mA1 LYS 7 H 0.02 0.62 -0.05 -0.55 8.42 8.45 1r3mA1 LYS 7 HA -0.02 0.05 0.49 -0.75 4.32 4.09 1r3mA1 LYS 7 HB2 -0.00 0.01 0.00 -0.04 1.87 1.84 1r3mA1 LYS 7 HB3 0.01 0.11 0.14 -0.04 1.79 2.00 1r3mA1 LYS 7 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 1r3mA1 LYS 7 HG3 -0.03 0.00 0.05 -0.04 1.46 1.45 1r3mA1 LYS 7 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1r3mA1 LYS 7 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1r3mA1 LYS 7 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1r3mA1 LYS 7 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 1r3mA1 PHE 8 H 0.16 0.49 -0.26 -0.55 8.34 8.19 1r3mA1 PHE 8 HA 0.07 0.04 0.38 -0.75 4.62 4.37 1r3mA1 PHE 8 HB2 0.03 -0.01 -0.23 -0.04 3.15 2.90 1r3mA1 PHE 8 HB3 0.03 0.19 0.05 -0.04 3.06 3.28 1r3mA1 PHE 8 HD2 0.14 -0.01 -0.42 -0.04 7.28 6.95 1r3mA1 PHE 8 HE2 0.09 -0.05 -0.29 -0.04 7.38 7.09 1r3mA1 PHE 8 HZ 0.19 -0.02 -0.16 -0.04 7.32 7.29 1r3mA1 GLU 9 H 0.17 0.44 -0.14 -0.55 8.60 8.52 1r3mA1 GLU 9 HA 0.05 -0.06 0.45 -0.75 4.29 3.98 1r3mA1 GLU 9 HB2 0.07 0.07 0.23 -0.04 2.09 2.42 1r3mA1 GLU 9 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 1r3mA1 GLU 9 HG2 0.13 -0.10 0.07 -0.04 2.34 2.40 1r3mA1 GLU 9 HG3 0.24 0.03 0.08 -0.04 2.34 2.66 1r3mA1 ARG 10 H -0.04 0.52 -0.19 -0.55 8.46 8.20 1r3mA1 ARG 10 HA -0.03 0.03 0.48 -0.75 4.34 4.08 1r3mA1 ARG 10 HB2 -0.03 -0.09 0.10 -0.04 1.90 1.84 1r3mA1 ARG 10 HB3 -0.06 0.04 0.18 -0.04 1.80 1.93 1r3mA1 ARG 10 HG2 -0.09 0.12 -0.42 -0.04 1.67 1.24 1r3mA1 ARG 10 HG3 -0.03 -0.09 0.03 -0.04 1.67 1.54 1r3mA1 ARG 10 HD2 -0.03 0.19 -0.10 -0.04 3.22 3.23 1r3mA1 ARG 10 HD3 -0.02 -0.12 -0.02 -0.04 3.22 3.01 1r3mA1 GLN 11 H -0.27 0.45 -0.11 -0.55 8.47 8.00 1r3mA1 GLN 11 HA -0.36 0.14 0.58 -0.75 4.36 3.96 1r3mA1 GLN 11 HB2 -0.70 0.06 0.15 -0.04 2.15 1.62 1r3mA1 GLN 11 HB3 -1.04 -0.09 0.03 -0.04 2.02 0.88 1r3mA1 GLN 11 HG2 -0.25 0.02 0.02 -0.04 2.40 2.15 1r3mA1 GLN 11 HG3 -0.20 0.04 0.08 -0.04 2.39 2.27 1r3mA1 GLN 11 HE21 0.04 -0.08 -0.00 -0.04 6.97 6.88 1r3mA1 GLN 11 HE22 -0.15 0.07 -0.05 -0.04 7.69 7.51 1r3mA1 HIS 12 H -0.50 0.41 -0.16 -0.55 8.41 7.62 1r3mA1 HIS 12 HA -0.64 0.35 1.28 -0.75 4.63 4.86 1r3mA1 HIS 12 HB2 -1.40 -0.01 -0.06 -0.04 3.26 1.75 1r3mA1 HIS 12 HB3 -0.53 -0.12 0.09 -0.04 3.20 2.60 1r3mA1 HIS 12 HD2 -0.78 -0.05 -0.10 -0.04 6.97 6.01 1r3mA1 HIS 12 HE1 -0.19 -0.03 0.05 -0.04 7.75 7.54 1r3mA1 MET 13 H -0.12 0.43 0.11 -0.55 8.47 8.34 1r3mA1 MET 13 HA 0.04 0.07 1.01 -0.75 4.52 4.89 1r3mA1 MET 13 HB2 0.04 0.21 0.28 -0.04 2.15 2.64 1r3mA1 MET 13 HB3 0.08 -0.13 0.09 -0.04 2.03 2.03 1r3mA1 MET 13 HG2 0.04 0.04 -0.14 -0.04 2.63 2.53 1r3mA1 MET 13 HG3 0.20 -0.06 0.00 -0.04 2.56 2.65 1r3mA1 MET 13 HE3 0.11 -0.02 -0.15 -0.04 2.10 2.01 1r3mA1 ASP 14 H 0.06 0.59 0.07 -0.55 8.40 8.57 1r3mA1 ASP 14 HA 0.08 0.07 0.36 -0.75 4.63 4.38 1r3mA1 ASP 14 HB2 0.11 0.13 -0.22 -0.04 2.71 2.68 1r3mA1 ASP 14 HB3 0.14 -0.06 -0.06 -0.04 2.70 2.68 1r3mA1 SER 15 H 0.08 0.02 0.04 -0.55 8.46 8.06 1r3mA1 SER 15 HA 0.11 0.16 0.29 -0.75 4.49 4.30 1r3mA1 SER 15 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 1r3mA1 SER 15 HB3 0.06 -0.09 -0.10 -0.04 3.93 3.76 1r3mA1 GLY 16 H 0.09 0.65 0.25 -0.55 8.43 8.87 1r3mA1 GLY 16 HA2 0.03 -0.08 0.30 -0.51 4.01 3.75 1r3mA1 GLY 16 HA3 0.03 0.14 0.84 -0.51 4.01 4.51 1r3mA1 ASN 17 H -0.03 0.18 0.11 -0.55 8.53 8.24 1r3mA1 ASN 17 HA -0.08 0.11 0.96 -0.75 4.76 4.99 1r3mA1 ASN 17 HB2 -0.05 -0.07 0.07 -0.04 2.88 2.80 1r3mA1 ASN 17 HB3 -0.10 0.10 0.01 -0.04 2.79 2.76 1r3mA1 ASN 17 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 1r3mA1 ASN 17 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 1r3mA1 SER 18 H -0.21 0.05 0.14 -0.55 8.46 7.90 1r3mA1 SER 18 HA -1.36 0.15 0.36 -0.75 4.49 2.89 1r3mA1 SER 18 HB2 -0.22 -0.04 -0.04 -0.04 3.95 3.61 1r3mA1 SER 18 HB3 -0.24 0.05 0.02 -0.04 3.93 3.71 1r3mA1 PRO 19 HA -0.31 0.14 0.29 -0.51 4.44 4.06 1r3mA1 PRO 19 HB2 -0.36 0.06 0.06 -0.04 2.28 2.00 1r3mA1 PRO 19 HB3 -1.33 0.03 0.08 -0.04 2.02 0.76 1r3mA1 PRO 19 HG2 -0.40 -0.02 -0.02 -0.04 2.03 1.56 1r3mA1 PRO 19 HG3 -1.16 0.02 -0.02 -0.04 2.03 0.83 1r3mA1 PRO 19 HD2 -0.71 0.05 0.10 -0.04 3.68 3.08 1r3mA1 PRO 19 HD3 -1.08 0.21 0.05 -0.04 3.65 2.79 1r3mA1 SER 22 HA 0.01 0.23 -87.60 -0.75 4.49 -83.63 1r3mA1 SER 22 HB2 -0.00 0.06 0.25 -0.04 3.95 4.21 1r3mA1 SER 22 HB3 -0.00 0.08 0.15 -0.04 3.93 4.12 1r3mA1 SER 23 H 0.03 0.20 0.18 -0.55 8.46 8.31 1r3mA1 SER 23 HA 0.05 0.09 0.48 -0.75 4.49 4.36 1r3mA1 SER 23 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 1r3mA1 SER 23 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 1r3mA1 ASN 24 H 0.05 0.18 -0.30 -0.55 8.53 7.92 1r3mA1 ASN 24 HA 0.05 0.12 0.56 -0.75 4.76 4.74 1r3mA1 ASN 24 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 1r3mA1 ASN 24 HB3 0.02 0.09 -0.06 -0.04 2.79 2.80 1r3mA1 ASN 24 HD21 0.01 0.02 -0.00 -0.04 7.03 7.01 1r3mA1 ASN 24 HD22 0.00 0.03 -0.01 -0.04 7.74 7.73 1r3mA1 TYR 25 H 0.16 0.52 -0.67 -0.55 8.29 7.74 1r3mA1 TYR 25 HA -0.06 0.05 0.32 -0.75 4.56 4.13 1r3mA1 TYR 25 HB2 -0.05 0.12 0.11 -0.04 3.06 3.20 1r3mA1 TYR 25 HB3 -0.02 -0.00 0.08 -0.04 2.98 2.99 1r3mA1 TYR 25 HD2 -0.06 -0.02 -0.06 -0.04 7.15 6.96 1r3mA1 TYR 25 HE2 -0.12 0.03 -0.10 -0.04 6.85 6.62 1r3mA1 CYS 26 H 0.17 0.20 -0.18 -0.55 8.50 8.14 1r3mA1 CYS 26 HA -0.23 0.06 0.17 -0.75 4.58 3.83 1r3mA1 CYS 26 HB2 0.15 0.04 -0.21 -0.04 2.97 2.91 1r3mA1 CYS 26 HB3 0.00 0.03 -0.17 -0.04 2.97 2.79 1r3mA1 ASN 27 H 0.04 0.16 -0.46 -0.55 8.53 7.72 1r3mA1 ASN 27 HA 0.17 0.08 0.32 -0.75 4.76 4.57 1r3mA1 ASN 27 HB2 0.03 0.12 0.12 -0.04 2.88 3.11 1r3mA1 ASN 27 HB3 0.05 0.03 0.06 -0.04 2.79 2.89 1r3mA1 ASN 27 HD21 0.06 0.02 0.09 -0.04 7.03 7.15 1r3mA1 ASN 27 HD22 0.05 -0.02 0.06 -0.04 7.74 7.79 1r3mA1 LEU 28 H -0.11 0.50 -0.13 -0.55 8.37 8.08 1r3mA1 LEU 28 HA -0.06 0.08 0.60 -0.75 4.35 4.22 1r3mA1 LEU 28 HB2 -0.16 0.10 0.11 -0.04 1.64 1.65 1r3mA1 LEU 28 HB3 -0.10 -0.05 0.04 -0.04 1.64 1.49 1r3mA1 LEU 28 HG -0.04 0.12 0.02 -0.04 1.64 1.71 1r3mA1 LEU 28 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1r3mA1 LEU 28 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1r3mA1 MET 29 H -0.39 0.56 0.01 -0.55 8.47 8.11 1r3mA1 MET 29 HA -0.30 0.05 0.57 -0.75 4.52 4.10 1r3mA1 MET 29 HB2 -0.88 -0.00 -0.03 -0.04 2.15 1.20 1r3mA1 MET 29 HB3 -1.11 0.07 -0.08 -0.04 2.03 0.87 1r3mA1 MET 29 HG2 -1.01 0.03 -0.01 -0.04 2.63 1.59 1r3mA1 MET 29 HG3 -1.71 -0.01 -0.09 -0.04 2.56 0.70 1r3mA1 MET 29 HE3 -0.51 0.02 -0.04 -0.04 2.10 1.52 1r3mA1 MET 30 H -0.17 0.72 -0.11 -0.55 8.47 8.37 1r3mA1 MET 30 HA -0.02 0.10 0.31 -0.75 4.52 4.15 1r3mA1 MET 30 HB2 -0.21 0.09 -0.05 -0.04 2.15 1.94 1r3mA1 MET 30 HB3 -0.25 -0.04 -0.13 -0.04 2.03 1.56 1r3mA1 MET 30 HG2 -0.33 0.02 -0.03 -0.04 2.63 2.24 1r3mA1 MET 30 HG3 -1.70 -0.04 -0.19 -0.04 2.56 0.59 1r3mA1 MET 30 HE3 -0.37 -0.01 -0.20 -0.04 2.10 1.49 1r3mA1 CYS 31 H -0.04 0.18 -0.64 -0.55 8.50 7.45 1r3mA1 CYS 31 HA 0.03 0.02 0.66 -0.75 4.58 4.54 1r3mA1 CYS 31 HB2 0.04 0.02 0.04 -0.04 2.97 3.03 1r3mA1 CYS 31 HB3 -0.01 0.14 0.17 -0.04 2.97 3.23 1r3mA1 CYS 32 H -0.06 0.71 0.08 -0.55 8.50 8.69 1r3mA1 CYS 32 HA -0.03 -0.01 0.36 -0.75 4.58 4.15 1r3mA1 CYS 32 HB2 -0.07 0.02 0.20 -0.04 2.97 3.08 1r3mA1 CYS 32 HB3 -0.10 0.01 0.23 -0.04 2.97 3.07 1r3mA1 ARG 33 H -0.03 0.51 -0.22 -0.55 8.46 8.16 1r3mA1 ARG 33 HA -0.01 0.06 0.50 -0.75 4.34 4.14 1r3mA1 ARG 33 HB2 0.08 0.06 0.02 -0.04 1.90 2.01 1r3mA1 ARG 33 HB3 0.01 0.11 0.11 -0.04 1.80 1.99 1r3mA1 ARG 33 HG2 -0.04 -0.12 0.07 -0.04 1.67 1.54 1r3mA1 ARG 33 HG3 0.17 0.06 0.04 -0.04 1.67 1.90 1r3mA1 ARG 33 HD2 0.01 0.05 0.10 -0.04 3.22 3.34 1r3mA1 ARG 33 HD3 -0.02 -0.08 -0.12 -0.04 3.22 2.96 1r3mA1 LYS 34 H -0.01 0.44 -0.88 -0.55 8.42 7.42 1r3mA1 LYS 34 HA 0.00 0.04 0.28 -0.75 4.32 3.89 1r3mA1 LYS 34 HB2 -0.02 0.13 -0.47 -0.04 1.87 1.47 1r3mA1 LYS 34 HB3 -0.01 -0.08 0.22 -0.04 1.79 1.87 1r3mA1 LYS 34 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.33 1r3mA1 LYS 34 HG3 0.00 -0.09 0.03 -0.04 1.46 1.37 1r3mA1 LYS 34 HD2 -0.00 0.24 0.02 -0.04 1.69 1.90 1r3mA1 LYS 34 HD3 -0.01 0.14 0.05 -0.04 1.68 1.82 1r3mA1 LYS 34 HE2 -0.00 -0.09 0.03 -0.04 2.99 2.89 1r3mA1 LYS 34 HE3 0.01 -0.09 0.02 -0.04 2.99 2.88 1r3mA1 MET 35 H -0.01 0.56 -0.04 -0.55 8.47 8.44 1r3mA1 MET 35 HA -0.02 0.18 0.94 -0.75 4.52 4.87 1r3mA1 MET 35 HB2 -0.07 0.06 0.10 -0.04 2.15 2.20 1r3mA1 MET 35 HB3 -0.05 -0.12 0.21 -0.04 2.03 2.04 1r3mA1 MET 35 HG2 -0.09 -0.06 0.03 -0.04 2.63 2.47 1r3mA1 MET 35 HG3 -0.09 0.11 -0.22 -0.04 2.56 2.31 1r3mA1 MET 35 HE3 -0.18 0.07 -0.06 -0.04 2.10 1.90 1r3mA1 THR 36 H 0.05 0.09 -0.19 -0.55 8.28 7.67 1r3mA1 THR 36 HA 0.14 0.27 0.92 -0.75 4.39 4.96 1r3mA1 THR 36 HB 0.21 -0.06 0.10 -0.04 4.32 4.52 1r3mA1 THR 36 HG23 0.22 0.02 -0.32 -0.04 1.22 1.11 1r3mA1 GLN 37 H 0.03 0.21 -0.09 -0.55 8.47 8.07 1r3mA1 GLN 37 HA 0.13 0.09 0.69 -0.75 4.36 4.51 1r3mA1 GLN 37 HB2 -0.00 0.04 0.05 -0.04 2.15 2.20 1r3mA1 GLN 37 HB3 0.03 -0.03 0.09 -0.04 2.02 2.07 1r3mA1 GLN 37 HG2 0.02 0.14 -0.02 -0.04 2.40 2.50 1r3mA1 GLN 37 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 1r3mA1 GLN 37 HE21 0.04 0.07 -0.07 -0.04 6.97 6.98 1r3mA1 GLN 37 HE22 0.04 -0.22 -0.13 -0.04 7.69 7.33 1r3mA1 GLY 38 H 0.02 0.12 0.09 -0.55 8.43 8.11 1r3mA1 GLY 38 HA2 -0.19 -0.03 0.38 -0.51 4.01 3.66 1r3mA1 GLY 38 HA3 -0.17 0.07 0.24 -0.51 4.01 3.65 1r3mA1 LYS 39 H -0.35 0.90 -0.39 -0.55 8.42 8.02 1r3mA1 LYS 39 HA -0.87 -0.03 0.20 -0.75 4.32 2.87 1r3mA1 LYS 39 HB2 -0.13 -0.06 0.11 -0.04 1.87 1.75 1r3mA1 LYS 39 HB3 -0.24 0.12 0.07 -0.04 1.79 1.70 1r3mA1 LYS 39 HG2 -0.14 -0.04 -0.22 -0.04 1.46 1.02 1r3mA1 LYS 39 HG3 -0.08 0.07 -0.32 -0.04 1.46 1.09 1r3mA1 LYS 39 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 1r3mA1 LYS 39 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.48 1r3mA1 LYS 39 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.81 1r3mA1 LYS 39 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 1r3mA1 CYS 40 H 0.01 0.06 0.06 -0.55 8.50 8.09 1r3mA1 CYS 40 HA 0.16 0.21 0.76 -0.75 4.58 4.96 1r3mA1 CYS 40 HB2 0.05 -0.01 -0.04 -0.04 2.97 2.93 1r3mA1 CYS 40 HB3 0.11 0.10 -0.11 -0.04 2.97 3.03 1r3mA1 LYS 41 H 0.16 0.47 0.22 -0.55 8.42 8.72 1r3mA1 LYS 41 HA 0.05 0.06 0.58 -0.75 4.32 4.26 1r3mA1 LYS 41 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1r3mA1 LYS 41 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 1r3mA1 LYS 41 HG2 0.03 -0.00 -0.23 -0.04 1.46 1.22 1r3mA1 LYS 41 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 1r3mA1 LYS 41 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 1r3mA1 LYS 41 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 1r3mA1 LYS 41 HE2 0.03 0.08 0.11 -0.04 2.99 3.16 1r3mA1 LYS 41 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1r3mA1 PRO 42 HA 0.10 -0.01 0.34 -0.51 4.44 4.36 1r3mA1 PRO 42 HB2 0.06 -0.03 0.12 -0.04 2.28 2.39 1r3mA1 PRO 42 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 1r3mA1 PRO 42 HG2 0.03 -0.00 0.12 -0.04 2.03 2.14 1r3mA1 PRO 42 HG3 0.04 0.06 0.13 -0.04 2.03 2.22 1r3mA1 PRO 42 HD2 0.05 0.09 0.21 -0.04 3.68 3.98 1r3mA1 PRO 42 HD3 0.04 0.24 0.37 -0.04 3.65 4.26 1r3mA1 VAL 43 H 0.07 0.24 0.04 -0.55 8.24 8.05 1r3mA1 VAL 43 HA 0.10 0.37 1.01 -0.75 4.13 4.85 1r3mA1 VAL 43 HB 0.05 -0.05 0.07 -0.04 2.12 2.15 1r3mA1 VAL 43 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.93 1r3mA1 VAL 43 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.80 1r3mA1 ASN 44 H -0.02 0.70 0.35 -0.55 8.53 9.01 1r3mA1 ASN 44 HA -0.10 0.06 0.51 -0.75 4.76 4.48 1r3mA1 ASN 44 HB2 -0.15 0.07 -0.16 -0.04 2.88 2.60 1r3mA1 ASN 44 HB3 -0.26 -0.06 -0.05 -0.04 2.79 2.38 1r3mA1 ASN 44 HD21 -1.16 0.69 0.04 -0.04 7.03 6.57 1r3mA1 ASN 44 HD22 -1.11 -0.19 -0.26 -0.04 7.74 6.14 1r3mA1 THR 45 H -0.34 0.23 0.17 -0.55 8.28 7.80 1r3mA1 THR 45 HA -0.19 0.33 1.17 -0.75 4.39 4.94 1r3mA1 THR 45 HB -1.42 -0.04 0.03 -0.04 4.32 2.85 1r3mA1 THR 45 HG23 -0.34 0.00 -0.23 -0.04 1.22 0.61 1r3mA1 PHE 46 H 0.02 0.39 0.29 -0.55 8.34 8.49 1r3mA1 PHE 46 HA -0.18 0.33 0.80 -0.75 4.62 4.82 1r3mA1 PHE 46 HB2 -0.05 -0.14 0.01 -0.04 3.15 2.93 1r3mA1 PHE 46 HB3 -0.15 0.06 -0.23 -0.04 3.06 2.70 1r3mA1 PHE 46 HD2 -0.05 0.00 -0.32 -0.04 7.28 6.88 1r3mA1 PHE 46 HE2 -0.18 0.04 -0.19 -0.04 7.38 7.01 1r3mA1 PHE 46 HZ -0.21 0.02 -0.37 -0.04 7.32 6.72 1r3mA1 VAL 47 H -0.05 0.93 0.38 -0.55 8.24 8.95 1r3mA1 VAL 47 HA -0.09 0.09 0.87 -0.75 4.13 4.25 1r3mA1 VAL 47 HB 0.09 -0.01 0.05 -0.04 2.12 2.20 1r3mA1 VAL 47 HG13 0.10 -0.10 -0.08 -0.04 0.97 0.85 1r3mA1 VAL 47 HG23 0.16 0.04 -0.15 -0.04 0.95 0.96 1r3mA1 HIS 48 H -0.01 0.63 0.33 -0.55 8.41 8.82 1r3mA1 HIS 48 HA 0.05 0.42 0.68 -0.75 4.63 5.02 1r3mA1 HIS 48 HB2 0.01 0.05 0.02 -0.04 3.26 3.29 1r3mA1 HIS 48 HB3 -0.00 -0.02 -0.14 -0.04 3.20 3.00 1r3mA1 HIS 48 HD2 -0.03 -0.05 -0.41 -0.04 6.97 6.43 1r3mA1 HIS 48 HE1 0.03 -0.01 -0.14 -0.04 7.75 7.58 1r3mA1 GLU 49 H 0.08 0.02 -0.04 -0.55 8.60 8.11 1r3mA1 GLU 49 HA 0.07 0.12 0.60 -0.75 4.29 4.33 1r3mA1 GLU 49 HB2 0.07 0.04 -0.03 -0.04 2.09 2.13 1r3mA1 GLU 49 HB3 0.05 -0.08 0.15 -0.04 1.99 2.07 1r3mA1 GLU 49 HG2 0.07 -0.02 0.11 -0.04 2.34 2.45 1r3mA1 GLU 49 HG3 0.05 0.09 0.05 -0.04 2.34 2.49 1r3mA1 SER 50 H 0.05 0.09 0.16 -0.55 8.46 8.21 1r3mA1 SER 50 HA 0.06 0.20 0.54 -0.75 4.49 4.53 1r3mA1 SER 50 HB2 0.04 0.03 0.13 -0.04 3.95 4.10 1r3mA1 SER 50 HB3 0.04 0.13 0.14 -0.04 3.93 4.19 1r3mA1 LEU 51 H 0.05 0.22 0.18 -0.55 8.37 8.28 1r3mA1 LEU 51 HA 0.09 0.13 0.31 -0.75 4.35 4.12 1r3mA1 LEU 51 HB2 0.06 0.07 0.17 -0.04 1.64 1.89 1r3mA1 LEU 51 HB3 0.04 -0.02 0.12 -0.04 1.64 1.74 1r3mA1 LEU 51 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 1r3mA1 LEU 51 HD13 0.12 0.02 0.05 -0.04 0.93 1.07 1r3mA1 LEU 51 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 1r3mA1 ALA 52 H 0.03 0.07 -0.19 -0.55 8.40 7.77 1r3mA1 ALA 52 HA 0.01 0.12 0.35 -0.75 4.34 4.07 1r3mA1 ALA 52 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 1r3mA1 ASP 53 H 0.03 0.06 -0.22 -0.55 8.40 7.72 1r3mA1 ASP 53 HA 0.02 0.08 0.45 -0.75 4.63 4.43 1r3mA1 ASP 53 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 1r3mA1 ASP 53 HB3 0.04 0.04 -0.02 -0.04 2.70 2.71 1r3mA1 VAL 54 H 0.05 0.43 -0.30 -0.55 8.24 7.87 1r3mA1 VAL 54 HA 0.06 0.05 0.45 -0.75 4.13 3.94 1r3mA1 VAL 54 HB 0.11 0.07 0.06 -0.04 2.12 2.32 1r3mA1 VAL 54 HG13 0.20 0.01 -0.17 -0.04 0.97 0.97 1r3mA1 VAL 54 HG23 0.14 -0.00 -0.17 -0.04 0.95 0.87 1r3mA1 LYS 55 H 0.02 0.64 0.04 -0.55 8.42 8.56 1r3mA1 LYS 55 HA -0.07 0.04 0.35 -0.75 4.32 3.88 1r3mA1 LYS 55 HB2 -0.01 0.01 0.14 -0.04 1.87 1.96 1r3mA1 LYS 55 HB3 -0.04 0.02 0.00 -0.04 1.79 1.73 1r3mA1 LYS 55 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.44 1r3mA1 LYS 55 HG3 0.02 0.23 0.08 -0.04 1.46 1.75 1r3mA1 LYS 55 HD2 0.00 -0.08 -0.10 -0.04 1.69 1.47 1r3mA1 LYS 55 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1r3mA1 LYS 55 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1r3mA1 LYS 55 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 1r3mA1 ALA 56 H -0.01 0.53 -0.26 -0.55 8.40 8.11 1r3mA1 ALA 56 HA -0.05 0.04 0.34 -0.75 4.34 3.92 1r3mA1 ALA 56 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1r3mA1 VAL 57 H -0.03 0.37 -0.72 -0.55 8.24 7.32 1r3mA1 VAL 57 HA -0.01 -0.06 0.28 -0.75 4.13 3.59 1r3mA1 VAL 57 HB -0.03 0.27 0.07 -0.04 2.12 2.39 1r3mA1 VAL 57 HG13 0.04 -0.03 -0.27 -0.04 0.97 0.67 1r3mA1 VAL 57 HG23 0.03 0.00 0.08 -0.04 0.95 1.02 1r3mA1 CYS 58 H -0.16 0.57 -0.48 -0.55 8.50 7.88 1r3mA1 CYS 58 HA -0.78 0.03 0.17 -0.75 4.58 3.24 1r3mA1 CYS 58 HB2 -0.24 0.15 -0.03 -0.04 2.97 2.81 1r3mA1 CYS 58 HB3 -0.42 -0.07 -0.04 -0.04 2.97 2.41 1r3mA1 SER 59 H -0.16 0.54 -0.56 -0.55 8.46 7.74 1r3mA1 SER 59 HA -0.15 0.13 0.81 -0.75 4.49 4.52 1r3mA1 SER 59 HB2 -0.05 0.08 0.03 -0.04 3.95 3.97 1r3mA1 SER 59 HB3 -0.05 -0.09 0.15 -0.04 3.93 3.90 1r3mA1 GLN 60 H -0.04 0.49 -0.18 -0.55 8.47 8.19 1r3mA1 GLN 60 HA 0.05 0.19 0.98 -0.75 4.36 4.83 1r3mA1 GLN 60 HB2 0.06 0.17 0.19 -0.04 2.15 2.53 1r3mA1 GLN 60 HB3 0.05 -0.15 0.29 -0.04 2.02 2.17 1r3mA1 GLN 60 HG2 0.02 -0.00 -0.05 -0.04 2.40 2.33 1r3mA1 GLN 60 HG3 -0.00 0.05 -0.26 -0.04 2.39 2.13 1r3mA1 GLN 60 HE21 0.02 -0.03 -0.11 -0.04 6.97 6.80 1r3mA1 GLN 60 HE22 -0.00 0.10 -0.24 -0.04 7.69 7.51 1r3mA1 LYS 61 H 0.06 0.19 0.19 -0.55 8.42 8.31 1r3mA1 LYS 61 HA 0.04 0.02 0.52 -0.75 4.32 4.14 1r3mA1 LYS 61 HB2 0.01 -0.03 0.14 -0.04 1.87 1.94 1r3mA1 LYS 61 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.86 1r3mA1 LYS 61 HG2 -0.04 0.22 -0.21 -0.04 1.46 1.39 1r3mA1 LYS 61 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1r3mA1 LYS 61 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1r3mA1 LYS 61 HD3 -0.06 -0.04 -0.08 -0.04 1.68 1.46 1r3mA1 LYS 61 HE2 -0.05 0.08 -0.05 -0.04 2.99 2.93 1r3mA1 LYS 61 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.88 1r3mA1 LYS 62 H -0.02 0.09 0.23 -0.55 8.42 8.17 1r3mA1 LYS 62 HA -0.53 0.26 0.64 -0.75 4.32 3.94 1r3mA1 LYS 62 HB2 -0.10 -0.10 0.13 -0.04 1.87 1.75 1r3mA1 LYS 62 HB3 -0.25 0.03 0.02 -0.04 1.79 1.55 1r3mA1 LYS 62 HG2 -0.43 0.08 0.01 -0.04 1.46 1.08 1r3mA1 LYS 62 HG3 0.06 0.04 0.08 -0.04 1.46 1.60 1r3mA1 LYS 62 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 1r3mA1 LYS 62 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1r3mA1 LYS 62 HE2 -0.16 0.01 0.00 -0.04 2.99 2.80 1r3mA1 LYS 62 HE3 -0.11 0.05 0.05 -0.04 2.99 2.94 1r3mA1 VAL 63 H -0.32 0.77 0.17 -0.55 8.24 8.31 1r3mA1 VAL 63 HA -0.11 0.07 0.51 -0.75 4.13 3.85 1r3mA1 VAL 63 HB -0.09 0.00 -0.03 -0.04 2.12 1.96 1r3mA1 VAL 63 HG13 -0.08 0.02 -0.42 -0.04 0.97 0.45 1r3mA1 VAL 63 HG23 -0.12 -0.01 -0.46 -0.04 0.95 0.32 1r3mA1 THR 64 H -0.08 0.12 0.06 -0.55 8.28 7.83 1r3mA1 THR 64 HA -0.09 0.08 0.73 -0.75 4.39 4.35 1r3mA1 THR 64 HB -0.06 -0.06 0.10 -0.04 4.32 4.27 1r3mA1 THR 64 HG23 -0.05 0.11 -0.11 -0.04 1.22 1.13 1r3mA1 CYS 65 H -0.07 0.67 0.15 -0.55 8.50 8.70 1r3mA1 CYS 65 HA -0.07 0.09 0.38 -0.75 4.58 4.23 1r3mA1 CYS 65 HB2 -0.06 -0.14 -0.05 -0.04 2.97 2.69 1r3mA1 CYS 65 HB3 -0.06 -0.04 0.03 -0.04 2.97 2.86 1r3mA1 LYS 66 H -0.05 0.16 0.08 -0.55 8.42 8.05 1r3mA1 LYS 66 HA -0.03 0.16 0.49 -0.75 4.32 4.18 1r3mA1 LYS 66 HB2 -0.03 0.01 0.10 -0.04 1.87 1.91 1r3mA1 LYS 66 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1r3mA1 LYS 66 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 1r3mA1 LYS 66 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1r3mA1 LYS 66 HD2 -0.00 0.16 0.04 -0.04 1.69 1.85 1r3mA1 LYS 66 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1r3mA1 LYS 66 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1r3mA1 LYS 66 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1r3mA1 ASN 67 H -0.05 -0.01 -0.29 -0.55 8.53 7.64 1r3mA1 ASN 67 HA -0.03 0.25 0.70 -0.75 4.76 4.92 1r3mA1 ASN 67 HB2 -0.04 0.06 0.15 -0.04 2.88 3.01 1r3mA1 ASN 67 HB3 -0.05 0.04 0.03 -0.04 2.79 2.77 1r3mA1 ASN 67 HD21 -0.13 -0.02 -0.03 -0.04 7.03 6.81 1r3mA1 ASN 67 HD22 -0.10 0.08 0.00 -0.04 7.74 7.68 1r3mA1 GLY 68 H -0.04 0.45 -0.74 -0.55 8.43 7.56 1r3mA1 GLY 68 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 1r3mA1 GLY 68 HA3 -0.03 0.10 0.32 -0.51 4.01 3.89 1r3mA1 GLN 69 H -0.04 -0.00 -0.67 -0.55 8.47 7.20 1r3mA1 GLN 69 HA -0.03 0.14 0.47 -0.75 4.36 4.19 1r3mA1 GLN 69 HB2 -0.05 -0.09 -0.01 -0.04 2.15 1.96 1r3mA1 GLN 69 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.92 1r3mA1 GLN 69 HG2 -0.03 0.06 0.01 -0.04 2.40 2.40 1r3mA1 GLN 69 HG3 -0.04 0.08 -0.03 -0.04 2.39 2.36 1r3mA1 GLN 69 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1r3mA1 GLN 69 HE22 -0.07 0.02 -0.02 -0.04 7.69 7.58 1r3mA1 THR 70 H -0.03 0.16 0.12 -0.55 8.28 7.98 1r3mA1 THR 70 HA -0.08 0.22 1.20 -0.75 4.39 4.97 1r3mA1 THR 70 HB -0.06 0.04 0.19 -0.04 4.32 4.45 1r3mA1 THR 70 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 1r3mA1 ASN 71 H -0.05 0.03 -0.15 -0.55 8.53 7.81 1r3mA1 ASN 71 HA -0.05 0.32 0.97 -0.75 4.76 5.24 1r3mA1 ASN 71 HB2 0.10 0.22 0.30 -0.04 2.88 3.46 1r3mA1 ASN 71 HB3 0.03 -0.01 0.04 -0.04 2.79 2.82 1r3mA1 ASN 71 HD21 0.09 -0.05 -0.10 -0.04 7.03 6.92 1r3mA1 ASN 71 HD22 0.07 0.23 -0.03 -0.04 7.74 7.97 1r3mA1 CYS 72 H -0.20 0.25 -0.17 -0.55 8.50 7.83 1r3mA1 CYS 72 HA -0.03 0.27 0.96 -0.75 4.58 5.03 1r3mA1 CYS 72 HB2 -0.13 0.18 -0.27 -0.04 2.97 2.71 1r3mA1 CYS 72 HB3 -0.11 0.02 -0.27 -0.04 2.97 2.57 1r3mA1 TYR 73 H 0.04 0.56 0.30 -0.55 8.29 8.65 1r3mA1 TYR 73 HA -0.04 0.33 0.77 -0.75 4.56 4.86 1r3mA1 TYR 73 HB2 -0.06 -0.13 -0.19 -0.04 3.06 2.64 1r3mA1 TYR 73 HB3 -0.04 0.10 -0.15 -0.04 2.98 2.85 1r3mA1 TYR 73 HD2 -0.04 0.05 -0.39 -0.04 7.15 6.73 1r3mA1 TYR 73 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 1r3mA1 GLN 74 H 0.03 0.74 0.22 -0.55 8.47 8.92 1r3mA1 GLN 74 HA -0.01 0.21 0.99 -0.75 4.36 4.80 1r3mA1 GLN 74 HB2 -0.05 -0.05 -0.12 -0.04 2.15 1.90 1r3mA1 GLN 74 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.96 1r3mA1 GLN 74 HG2 -0.02 0.20 -0.18 -0.04 2.40 2.36 1r3mA1 GLN 74 HG3 -0.03 -0.06 -0.15 -0.04 2.39 2.11 1r3mA1 GLN 74 HE21 -0.09 -0.02 -0.09 -0.04 6.97 6.72 1r3mA1 GLN 74 HE22 -0.07 -0.02 -0.15 -0.04 7.69 7.41 1r3mA1 SER 75 H 0.05 0.56 0.34 -0.55 8.46 8.87 1r3mA1 SER 75 HA 0.06 -0.00 0.61 -0.75 4.49 4.41 1r3mA1 SER 75 HB2 0.07 -0.03 0.10 -0.04 3.95 4.06 1r3mA1 SER 75 HB3 0.06 0.02 0.21 -0.04 3.93 4.18 1r3mA1 LYS 76 H 0.07 0.10 0.24 -0.55 8.42 8.27 1r3mA1 LYS 76 HA 0.07 0.07 0.39 -0.75 4.32 4.10 1r3mA1 LYS 76 HB2 0.05 0.01 0.06 -0.04 1.87 1.95 1r3mA1 LYS 76 HB3 0.04 0.02 0.17 -0.04 1.79 1.98 1r3mA1 LYS 76 HG2 0.05 -0.04 0.18 -0.04 1.46 1.61 1r3mA1 LYS 76 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 1r3mA1 LYS 76 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1r3mA1 LYS 76 HD3 0.02 0.05 0.03 -0.04 1.68 1.74 1r3mA1 LYS 76 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1r3mA1 LYS 76 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1r3mA1 SER 77 H 0.08 -0.01 -0.06 -0.55 8.46 7.92 1r3mA1 SER 77 HA 0.04 0.19 0.76 -0.75 4.49 4.72 1r3mA1 SER 77 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 1r3mA1 SER 77 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1r3mA1 THR 78 H -0.18 0.08 0.09 -0.55 8.28 7.72 1r3mA1 THR 78 HA -0.37 0.13 0.17 -0.75 4.39 3.57 1r3mA1 THR 78 HB -0.13 -0.03 -0.29 -0.04 4.32 3.84 1r3mA1 THR 78 HG23 -0.37 0.00 -0.09 -0.04 1.22 0.72 1r3mA1 MET 79 H -0.03 0.64 0.23 -0.55 8.47 8.76 1r3mA1 MET 79 HA 0.02 0.12 0.81 -0.75 4.52 4.71 1r3mA1 MET 79 HB2 0.07 0.07 -0.04 -0.04 2.15 2.21 1r3mA1 MET 79 HB3 0.06 -0.09 0.01 -0.04 2.03 1.97 1r3mA1 MET 79 HG2 0.03 0.11 -0.36 -0.04 2.63 2.37 1r3mA1 MET 79 HG3 0.03 0.08 -0.31 -0.04 2.56 2.33 1r3mA1 MET 79 HE3 0.05 0.02 -0.17 -0.04 2.10 1.96 1r3mA1 ARG 80 H 0.05 0.12 0.14 -0.55 8.46 8.22 1r3mA1 ARG 80 HA 0.05 0.24 0.83 -0.75 4.34 4.71 1r3mA1 ARG 80 HB2 0.10 -0.06 0.17 -0.04 1.90 2.07 1r3mA1 ARG 80 HB3 0.08 0.05 0.06 -0.04 1.80 1.95 1r3mA1 ARG 80 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 1r3mA1 ARG 80 HG3 0.02 -0.07 -0.00 -0.04 1.67 1.59 1r3mA1 ARG 80 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1r3mA1 ARG 80 HD3 0.03 -0.02 0.04 -0.04 3.22 3.22 1r3mA1 ILE 81 H 0.08 0.64 0.45 -0.55 8.25 8.87 1r3mA1 ILE 81 HA -0.02 0.19 0.99 -0.75 4.18 4.59 1r3mA1 ILE 81 HB -0.02 0.16 0.05 -0.04 1.89 2.03 1r3mA1 ILE 81 HG12 0.06 0.03 -0.05 -0.04 1.49 1.49 1r3mA1 ILE 81 HG13 0.05 -0.01 -0.35 -0.04 1.21 0.86 1r3mA1 ILE 81 HG23 0.10 -0.01 -0.32 -0.04 0.93 0.66 1r3mA1 ILE 81 HD13 0.13 -0.00 -0.17 -0.04 0.88 0.79 1r3mA1 THR 82 H 0.01 0.59 0.30 -0.55 8.28 8.63 1r3mA1 THR 82 HA 0.09 0.25 1.03 -0.75 4.39 5.00 1r3mA1 THR 82 HB 0.30 -0.01 0.10 -0.04 4.32 4.67 1r3mA1 THR 82 HG23 0.16 -0.00 -0.20 -0.04 1.22 1.13 1r3mA1 ASP 83 H 0.07 0.86 0.37 -0.55 8.40 9.15 1r3mA1 ASP 83 HA 0.02 0.10 0.78 -0.75 4.63 4.77 1r3mA1 ASP 83 HB2 0.05 -0.05 0.03 -0.04 2.71 2.69 1r3mA1 ASP 83 HB3 0.06 -0.01 0.18 -0.04 2.70 2.88 1r3mA1 CYS 84 H 0.03 0.70 0.38 -0.55 8.50 9.06 1r3mA1 CYS 84 HA 0.13 0.24 1.01 -0.75 4.58 5.21 1r3mA1 CYS 84 HB2 -0.03 0.11 0.17 -0.04 2.97 3.17 1r3mA1 CYS 84 HB3 -0.11 -0.02 -0.10 -0.04 2.97 2.70 1r3mA1 ARG 85 H 0.20 0.47 0.28 -0.55 8.46 8.87 1r3mA1 ARG 85 HA 0.18 0.33 1.14 -0.75 4.34 5.24 1r3mA1 ARG 85 HB2 0.09 -0.07 0.05 -0.04 1.90 1.93 1r3mA1 ARG 85 HB3 0.08 0.07 0.11 -0.04 1.80 2.02 1r3mA1 ARG 85 HG2 0.08 0.08 -0.17 -0.04 1.67 1.62 1r3mA1 ARG 85 HG3 0.08 -0.05 -0.43 -0.04 1.67 1.23 1r3mA1 ARG 85 HD2 0.06 -0.03 -0.09 -0.04 3.22 3.11 1r3mA1 ARG 85 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 1r3mA1 GLU 86 H 0.13 0.56 0.34 -0.55 8.60 9.08 1r3mA1 GLU 86 HA -0.43 0.20 0.75 -0.75 4.29 4.05 1r3mA1 GLU 86 HB2 -0.00 0.12 0.19 -0.04 2.09 2.36 1r3mA1 GLU 86 HB3 -0.05 -0.05 0.07 -0.04 1.99 1.92 1r3mA1 GLU 86 HG2 -0.24 0.05 0.10 -0.04 2.34 2.22 1r3mA1 GLU 86 HG3 -0.59 -0.01 -0.02 -0.04 2.34 1.67 1r3mA1 THR 87 H -0.17 0.38 0.21 -0.55 8.28 8.16 1r3mA1 THR 87 HA -0.01 0.14 0.70 -0.75 4.39 4.47 1r3mA1 THR 87 HB -0.02 -0.12 0.04 -0.04 4.32 4.18 1r3mA1 THR 87 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 1r3mA1 GLY 88 H -0.01 0.12 0.14 -0.55 8.43 8.13 1r3mA1 GLY 88 HA2 -0.02 0.15 0.32 -0.51 4.01 3.95 1r3mA1 GLY 88 HA3 -0.01 0.01 0.33 -0.51 4.01 3.82 1r3mA1 SER 89 H -0.02 -0.02 -0.20 -0.55 8.46 7.67 1r3mA1 SER 89 HA -0.02 0.11 0.44 -0.75 4.49 4.26 1r3mA1 SER 89 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.81 1r3mA1 SER 89 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1r3mA1 SER 90 H -0.06 0.26 -0.52 -0.55 8.46 7.60 1r3mA1 SER 90 HA -0.06 0.25 0.61 -0.75 4.49 4.52 1r3mA1 SER 90 HB2 -0.17 -0.12 0.27 -0.04 3.95 3.90 1r3mA1 SER 90 HB3 -0.13 0.31 0.22 -0.04 3.93 4.28 1r3mA1 LYS 91 H -0.03 0.42 0.06 -0.55 8.42 8.32 1r3mA1 LYS 91 HA 0.01 0.09 0.60 -0.75 4.32 4.27 1r3mA1 LYS 91 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1r3mA1 LYS 91 HB3 -0.01 0.09 -0.18 -0.04 1.79 1.65 1r3mA1 LYS 91 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 1r3mA1 LYS 91 HG3 -0.02 -0.04 -0.11 -0.04 1.46 1.25 1r3mA1 LYS 91 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 1r3mA1 LYS 91 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.62 1r3mA1 LYS 91 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1r3mA1 LYS 91 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1r3mA1 TYR 92 H 0.13 0.14 -0.00 -0.55 8.29 8.02 1r3mA1 TYR 92 HA -0.01 -0.05 0.20 -0.75 4.56 3.95 1r3mA1 TYR 92 HB2 -0.00 -0.10 0.03 -0.04 3.06 2.94 1r3mA1 TYR 92 HB3 -0.00 0.05 0.02 -0.04 2.98 3.00 1r3mA1 TYR 92 HD2 0.01 -0.02 -0.28 -0.04 7.15 6.83 1r3mA1 TYR 92 HE2 0.01 0.30 -0.06 -0.04 6.85 7.06 1r3mA1 PRO 93 HA -1.36 0.03 0.30 -0.51 4.44 2.90 1r3mA1 PRO 93 HB2 -0.44 0.03 0.09 -0.04 2.28 1.92 1r3mA1 PRO 93 HB3 -0.91 0.03 0.08 -0.04 2.02 1.17 1r3mA1 PRO 93 HG2 -0.19 0.03 0.00 -0.04 2.03 1.83 1r3mA1 PRO 93 HG3 -0.19 0.01 0.07 -0.04 2.03 1.88 1r3mA1 PRO 93 HD2 -0.11 0.12 0.21 -0.04 3.68 3.86 1r3mA1 PRO 93 HD3 -0.13 0.08 0.23 -0.04 3.65 3.79 1r3mA1 ASN 94 H -0.11 0.76 0.19 -0.55 8.53 8.83 1r3mA1 ASN 94 HA -0.08 0.11 0.57 -0.75 4.76 4.61 1r3mA1 ASN 94 HB2 -0.05 -0.09 0.31 -0.04 2.88 3.01 1r3mA1 ASN 94 HB3 -0.05 -0.03 0.11 -0.04 2.79 2.78 1r3mA1 ASN 94 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.89 1r3mA1 ASN 94 HD22 -0.07 0.00 -0.06 -0.04 7.74 7.58 1r3mA1 CYS 95 H -0.03 0.47 -0.31 -0.55 8.50 8.08 1r3mA1 CYS 95 HA -0.08 -0.02 0.26 -0.75 4.58 3.98 1r3mA1 CYS 95 HB2 0.12 0.05 0.09 -0.04 2.97 3.19 1r3mA1 CYS 95 HB3 0.15 0.04 -0.12 -0.04 2.97 3.00 1r3mA1 ALA 96 H -0.21 0.14 0.25 -0.55 8.40 8.04 1r3mA1 ALA 96 HA -0.03 0.17 0.81 -0.75 4.34 4.54 1r3mA1 ALA 96 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 1r3mA1 TYR 97 H 0.11 0.19 0.14 -0.55 8.29 8.17 1r3mA1 TYR 97 HA 0.03 0.31 1.11 -0.75 4.56 5.26 1r3mA1 TYR 97 HB2 0.04 -0.14 -0.30 -0.04 3.06 2.61 1r3mA1 TYR 97 HB3 0.06 0.01 -0.21 -0.04 2.98 2.80 1r3mA1 TYR 97 HD2 0.03 -0.04 -0.61 -0.04 7.15 6.49 1r3mA1 TYR 97 HE2 0.03 0.14 -0.26 -0.04 6.85 6.72 1r3mA1 LYS 98 H 0.18 0.85 0.31 -0.55 8.42 9.21 1r3mA1 LYS 98 HA 0.09 0.06 0.76 -0.75 4.32 4.48 1r3mA1 LYS 98 HB2 0.05 -0.05 0.03 -0.04 1.87 1.87 1r3mA1 LYS 98 HB3 0.09 0.11 0.13 -0.04 1.79 2.08 1r3mA1 LYS 98 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.40 1r3mA1 LYS 98 HG3 0.07 0.07 -0.40 -0.04 1.46 1.17 1r3mA1 LYS 98 HD2 0.05 0.05 0.01 -0.04 1.69 1.75 1r3mA1 LYS 98 HD3 0.04 -0.05 0.01 -0.04 1.68 1.63 1r3mA1 LYS 98 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1r3mA1 LYS 98 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 1r3mA1 THR 99 H 0.10 0.19 0.23 -0.55 8.28 8.25 1r3mA1 THR 99 HA 0.14 0.21 0.78 -0.75 4.39 4.76 1r3mA1 THR 99 HB 0.09 0.00 0.18 -0.04 4.32 4.55 1r3mA1 THR 99 HG23 0.13 0.03 -0.08 -0.04 1.22 1.27 1r3mA1 THR 100 H 0.09 0.49 0.26 -0.55 8.28 8.57 1r3mA1 THR 100 HA 0.04 0.14 0.88 -0.75 4.39 4.69 1r3mA1 THR 100 HB 0.05 -0.09 0.14 -0.04 4.32 4.38 1r3mA1 THR 100 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 1r3mA1 GLN 101 H 0.01 0.16 0.15 -0.55 8.47 8.24 1r3mA1 GLN 101 HA 0.03 0.24 0.94 -0.75 4.36 4.82 1r3mA1 GLN 101 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 1r3mA1 GLN 101 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1r3mA1 GLN 101 HG2 -0.11 0.03 -0.03 -0.04 2.40 2.25 1r3mA1 GLN 101 HG3 -0.05 -0.06 -0.07 -0.04 2.39 2.18 1r3mA1 GLN 101 HE21 -0.08 0.06 -0.05 -0.04 6.97 6.86 1r3mA1 GLN 101 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 1r3mA1 VAL 102 H 0.05 0.75 0.42 -0.55 8.24 8.91 1r3mA1 VAL 102 HA 0.02 0.16 0.67 -0.75 4.13 4.23 1r3mA1 VAL 102 HB 0.04 -0.04 0.02 -0.04 2.12 2.10 1r3mA1 VAL 102 HG13 0.04 0.00 -0.19 -0.04 0.97 0.78 1r3mA1 VAL 102 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.78 1r3mA1 GLU 103 H 0.02 0.24 0.11 -0.55 8.60 8.43 1r3mA1 GLU 103 HA 0.02 0.35 0.94 -0.75 4.29 4.84 1r3mA1 GLU 103 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.21 1r3mA1 GLU 103 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.87 1r3mA1 GLU 103 HG2 0.01 0.08 -0.14 -0.04 2.34 2.25 1r3mA1 GLU 103 HG3 0.01 -0.01 -0.14 -0.04 2.34 2.16 1r3mA1 LYS 104 H 0.02 0.53 0.25 -0.55 8.42 8.67 1r3mA1 LYS 104 HA -0.03 0.14 0.76 -0.75 4.32 4.44 1r3mA1 LYS 104 HB2 0.07 -0.07 -0.16 -0.04 1.87 1.67 1r3mA1 LYS 104 HB3 0.09 0.22 -0.01 -0.04 1.79 2.05 1r3mA1 LYS 104 HG2 0.09 -0.30 0.02 -0.04 1.46 1.23 1r3mA1 LYS 104 HG3 0.05 0.14 0.11 -0.04 1.46 1.72 1r3mA1 LYS 104 HD2 0.05 -0.04 -0.19 -0.04 1.69 1.47 1r3mA1 LYS 104 HD3 0.08 0.01 -0.17 -0.04 1.68 1.55 1r3mA1 LYS 104 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1r3mA1 LYS 104 HE3 0.05 0.02 -0.07 -0.04 2.99 2.95 1r3mA1 HIS 105 H 0.14 0.63 0.20 -0.55 8.41 8.83 1r3mA1 HIS 105 HA 0.03 0.25 0.63 -0.75 4.63 4.79 1r3mA1 HIS 105 HB2 0.01 -0.06 0.07 -0.04 3.26 3.24 1r3mA1 HIS 105 HB3 0.01 0.11 0.09 -0.04 3.20 3.36 1r3mA1 HIS 105 HD2 0.02 0.06 0.06 -0.04 6.97 7.06 1r3mA1 HIS 105 HE1 0.01 0.17 0.04 -0.04 7.75 7.92 1r3mA1 ILE 106 H 0.09 0.17 0.27 -0.55 8.25 8.23 1r3mA1 ILE 106 HA 0.01 0.23 1.11 -0.75 4.18 4.78 1r3mA1 ILE 106 HB -0.07 0.04 0.01 -0.04 1.89 1.83 1r3mA1 ILE 106 HG12 0.07 -0.04 0.11 -0.04 1.49 1.59 1r3mA1 ILE 106 HG13 -0.00 0.00 -0.20 -0.04 1.21 0.97 1r3mA1 ILE 106 HG23 0.23 0.01 -0.18 -0.04 0.93 0.95 1r3mA1 ILE 106 HD13 0.16 0.00 -0.08 -0.04 0.88 0.92 1r3mA1 ILE 107 H -0.38 0.83 0.36 -0.55 8.25 8.51 1r3mA1 ILE 107 HA -0.09 0.41 1.15 -0.75 4.18 4.89 1r3mA1 ILE 107 HB -0.17 -0.11 0.05 -0.04 1.89 1.61 1r3mA1 ILE 107 HG12 -0.06 0.05 -0.20 -0.04 1.49 1.23 1r3mA1 ILE 107 HG13 -0.06 -0.09 -0.58 -0.04 1.21 0.44 1r3mA1 ILE 107 HG23 -0.10 0.00 -0.31 -0.04 0.93 0.48 1r3mA1 ILE 107 HD13 -0.06 -0.00 -0.27 -0.04 0.88 0.51 1r3mA1 VAL 108 H -0.07 0.63 0.28 -0.55 8.24 8.53 1r3mA1 VAL 108 HA -0.18 -0.04 1.17 -0.75 4.13 4.33 1r3mA1 VAL 108 HB -0.22 0.13 0.17 -0.04 2.12 2.16 1r3mA1 VAL 108 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.67 1r3mA1 VAL 108 HG23 -0.09 0.02 -0.17 -0.04 0.95 0.67 1r3mA1 ALA 109 H 0.02 0.45 0.26 -0.55 8.40 8.58 1r3mA1 ALA 109 HA 0.05 0.29 0.84 -0.75 4.34 4.77 1r3mA1 ALA 109 HB3 0.13 -0.04 -0.01 -0.04 1.41 1.45 1r3mA1 CYS 110 H 0.16 0.76 0.30 -0.55 8.50 9.18 1r3mA1 CYS 110 HA -0.06 0.23 0.97 -0.75 4.58 4.97 1r3mA1 CYS 110 HB2 0.03 0.05 0.02 -0.04 2.97 3.03 1r3mA1 CYS 110 HB3 -0.12 -0.01 -0.26 -0.04 2.97 2.54 1r3mA1 GLY 111 H -0.04 0.68 0.31 -0.55 8.43 8.82 1r3mA1 GLY 111 HA2 0.01 0.19 0.85 -0.51 4.01 4.55 1r3mA1 GLY 111 HA3 0.01 -0.05 0.26 -0.51 4.01 3.73 1r3mA1 GLY 112 H 0.00 0.09 0.12 -0.55 8.43 8.10 1r3mA1 GLY 112 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 1r3mA1 GLY 112 HA3 -0.01 0.15 0.54 -0.51 4.01 4.18 1r3mA1 LYS 113 H -0.01 0.25 0.01 -0.55 8.42 8.12 1r3mA1 LYS 113 HA -0.01 0.06 0.71 -0.75 4.32 4.31 1r3mA1 LYS 113 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 1r3mA1 LYS 113 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 1r3mA1 LYS 113 HG2 -0.00 -0.09 -0.60 -0.04 1.46 0.73 1r3mA1 LYS 113 HG3 -0.00 -0.00 -0.07 -0.04 1.46 1.34 1r3mA1 LYS 113 HD2 -0.01 0.04 0.02 -0.04 1.69 1.69 1r3mA1 LYS 113 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1r3mA1 LYS 113 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1r3mA1 LYS 113 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1r3mA1 PRO 114 HA -0.02 0.05 0.33 -0.51 4.44 4.28 1r3mA1 PRO 114 HB2 -0.03 0.12 -0.09 -0.04 2.28 2.23 1r3mA1 PRO 114 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 1r3mA1 PRO 114 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.94 1r3mA1 PRO 114 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1r3mA1 PRO 114 HD2 -0.01 0.11 0.51 -0.04 3.68 4.26 1r3mA1 PRO 114 HD3 -0.01 0.06 0.00 -0.04 3.65 3.66 1r3mA1 SER 115 H -0.04 0.07 0.01 -0.55 8.46 7.95 1r3mA1 SER 115 HA -0.04 0.14 0.09 -0.75 4.49 3.92 1r3mA1 SER 115 HB2 -0.05 0.01 0.03 -0.04 3.95 3.90 1r3mA1 SER 115 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.86 1r3mA1 VAL 116 H -0.06 0.56 0.31 -0.55 8.24 8.49 1r3mA1 VAL 116 HA -0.11 0.18 0.78 -0.75 4.13 4.22 1r3mA1 VAL 116 HB -0.06 -0.02 0.12 -0.04 2.12 2.11 1r3mA1 VAL 116 HG13 -0.04 0.05 -0.30 -0.04 0.97 0.64 1r3mA1 VAL 116 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.85 1r3mA1 PRO 117 HA -0.33 0.25 0.63 -0.51 4.44 4.49 1r3mA1 PRO 117 HB2 -1.39 -0.02 -0.01 -0.04 2.28 0.83 1r3mA1 PRO 117 HB3 -1.12 0.03 -0.00 -0.04 2.02 0.89 1r3mA1 PRO 117 HG2 -0.23 -0.03 -0.16 -0.04 2.03 1.56 1r3mA1 PRO 117 HG3 -0.25 0.11 -0.08 -0.04 2.03 1.77 1r3mA1 PRO 117 HD2 -0.14 0.06 0.17 -0.04 3.68 3.73 1r3mA1 PRO 117 HD3 -0.14 0.16 0.20 -0.04 3.65 3.83 1r3mA1 VAL 118 H -0.19 0.64 0.42 -0.55 8.24 8.57 1r3mA1 VAL 118 HA -0.05 0.20 0.76 -0.75 4.13 4.29 1r3mA1 VAL 118 HB -0.22 -0.05 0.01 -0.04 2.12 1.82 1r3mA1 VAL 118 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.64 1r3mA1 VAL 118 HG23 0.03 0.02 -0.27 -0.04 0.95 0.68 1r3mA1 HIS 119 H -0.01 0.28 0.30 -0.55 8.41 8.43 1r3mA1 HIS 119 HA 0.32 0.22 0.64 -0.75 4.63 5.05 1r3mA1 HIS 119 HB2 0.04 -0.17 -0.03 -0.04 3.26 3.07 1r3mA1 HIS 119 HB3 0.09 0.10 -0.07 -0.04 3.20 3.28 1r3mA1 HIS 119 HD2 0.11 0.04 0.06 -0.04 6.97 7.14 1r3mA1 HIS 119 HE1 0.03 -0.03 -0.07 -0.04 7.75 7.64 1r3mA1 PHE 120 H 0.27 0.29 0.11 -0.55 8.34 8.46 1r3mA1 PHE 120 HA 0.09 0.10 0.88 -0.75 4.62 4.93 1r3mA1 PHE 120 HB2 -1.02 0.05 0.04 -0.04 3.15 2.18 1r3mA1 PHE 120 HB3 -0.58 0.03 0.17 -0.04 3.06 2.64 1r3mA1 PHE 120 HD2 -0.04 0.01 -0.23 -0.04 7.28 6.98 1r3mA1 PHE 120 HE2 0.00 -0.06 -0.23 -0.04 7.38 7.05 1r3mA1 PHE 120 HZ 0.00 -0.03 -0.20 -0.04 7.32 7.06 1r3mA1 ASP 121 H -0.35 0.51 0.35 -0.55 8.40 8.36 1r3mA1 ASP 121 HA -0.02 0.11 0.61 -0.75 4.63 4.57 1r3mA1 ASP 121 HB2 -0.08 -0.09 -0.15 -0.04 2.71 2.34 1r3mA1 ASP 121 HB3 -0.15 0.09 -0.09 -0.04 2.70 2.50 1r3mA1 ALA 122 H -0.53 0.45 0.28 -0.55 8.40 8.06 1r3mA1 ALA 122 HA 0.10 0.09 0.39 -0.75 4.34 4.17 1r3mA1 ALA 122 HB3 -0.02 0.07 -0.09 -0.04 1.41 1.32 1r3mA1 SER 123 H 0.10 0.26 0.16 -0.55 8.46 8.43 1r3mA1 SER 123 HA 0.06 0.23 0.91 -0.75 4.49 4.93 1r3mA1 SER 123 HB2 0.14 0.06 0.03 -0.04 3.95 4.14 1r3mA1 SER 123 HB3 0.31 -0.02 -0.07 -0.04 3.93 4.11 1r3mA1 VAL 124 H 0.11 0.65 0.06 -0.55 8.24 8.50 1r3mA1 VAL 124 HA 0.06 0.23 0.56 -0.75 4.13 4.22 1r3mA1 VAL 124 HB 0.01 0.08 -0.19 -0.04 2.12 1.98 1r3mA1 VAL 124 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1r3mA1 VAL 124 HG23 0.01 0.01 0.01 -0.04 0.95 0.93