============================================================================= 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 -22.811 7.816 38.835 -99.200 -91.000 HIS 12 0.900 -18.471 10.172 37.590 -99.200 -91.000 TYR 23 0.840 -8.213 4.941 42.600 -99.200 -91.000 PHE 44 1.000 -12.515 7.056 39.029 -99.200 -91.000 HIS 46 0.900 -13.037 4.475 46.182 -99.200 -91.000 TYR 71 0.840 -33.083 13.078 43.249 -99.200 -91.000 TYR 90 0.840 -4.900 12.778 24.395 -99.200 -91.000 TYR 95 0.840 -6.318 12.633 34.937 -99.200 -91.000 HIS 103 0.900 -23.429 15.443 52.992 -99.200 -91.000 HIS 117 0.900 -24.957 13.260 33.078 -99.200 -91.000 PHE 118 1.000 -19.659 12.795 41.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3mB1 LYS 1 HA 0.01 -0.07 0.18 -0.75 4.32 3.68 1r3mB1 LYS 1 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1r3mB1 LYS 1 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 1r3mB1 LYS 1 HG2 0.02 0.27 -0.08 -0.04 1.46 1.62 1r3mB1 LYS 1 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1r3mB1 LYS 1 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1r3mB1 LYS 1 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1r3mB1 LYS 1 HE2 0.02 0.08 -0.01 -0.04 2.99 3.04 1r3mB1 LYS 1 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1r3mB1 GLU 2 H 0.01 0.07 0.07 -0.55 8.60 8.21 1r3mB1 GLU 2 HA 0.01 0.01 0.52 -0.75 4.29 4.08 1r3mB1 GLU 2 HB2 0.01 0.02 0.12 -0.04 2.09 2.19 1r3mB1 GLU 2 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1r3mB1 GLU 2 HG2 0.02 0.16 -0.15 -0.04 2.34 2.33 1r3mB1 GLU 2 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1r3mB1 SER 3 H 0.01 0.06 0.21 -0.55 8.46 8.20 1r3mB1 SER 3 HA 0.01 0.19 0.57 -0.75 4.49 4.51 1r3mB1 SER 3 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1r3mB1 SER 3 HB3 0.01 0.14 0.18 -0.04 3.93 4.23 1r3mB1 ALA 4 H 0.00 0.19 0.17 -0.55 8.40 8.22 1r3mB1 ALA 4 HA 0.01 0.15 0.41 -0.75 4.34 4.17 1r3mB1 ALA 4 HB3 -0.04 0.03 0.09 -0.04 1.41 1.44 1r3mB1 ALA 5 H 0.00 0.05 -0.12 -0.55 8.40 7.78 1r3mB1 ALA 5 HA 0.02 0.32 0.41 -0.75 4.34 4.34 1r3mB1 ALA 5 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1r3mB1 ALA 6 H 0.03 0.03 -0.23 -0.55 8.40 7.68 1r3mB1 ALA 6 HA 0.05 0.05 0.35 -0.75 4.34 4.03 1r3mB1 ALA 6 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1r3mB1 LYS 7 H 0.04 0.54 -0.23 -0.55 8.42 8.21 1r3mB1 LYS 7 HA 0.01 0.04 0.40 -0.75 4.32 4.02 1r3mB1 LYS 7 HB2 0.03 0.01 -0.01 -0.04 1.87 1.87 1r3mB1 LYS 7 HB3 0.05 0.08 0.12 -0.04 1.79 2.00 1r3mB1 LYS 7 HG2 0.03 -0.00 -0.20 -0.04 1.46 1.25 1r3mB1 LYS 7 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1r3mB1 LYS 7 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1r3mB1 LYS 7 HD3 0.09 0.02 -0.02 -0.04 1.68 1.73 1r3mB1 LYS 7 HE2 0.09 0.00 -0.02 -0.04 2.99 3.02 1r3mB1 LYS 7 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 1r3mB1 PHE 8 H 0.18 0.51 -0.23 -0.55 8.34 8.25 1r3mB1 PHE 8 HA 0.12 0.02 0.43 -0.75 4.62 4.44 1r3mB1 PHE 8 HB2 0.02 0.01 -0.10 -0.04 3.15 3.04 1r3mB1 PHE 8 HB3 0.02 0.20 0.15 -0.04 3.06 3.39 1r3mB1 PHE 8 HD2 0.10 -0.02 -0.44 -0.04 7.28 6.88 1r3mB1 PHE 8 HE2 0.09 -0.04 -0.25 -0.04 7.38 7.14 1r3mB1 PHE 8 HZ 0.19 -0.02 -0.14 -0.04 7.32 7.30 1r3mB1 GLU 9 H 0.19 0.50 -0.08 -0.55 8.60 8.66 1r3mB1 GLU 9 HA 0.10 -0.05 0.47 -0.75 4.29 4.06 1r3mB1 GLU 9 HB2 0.07 0.12 0.16 -0.04 2.09 2.40 1r3mB1 GLU 9 HB3 0.07 -0.06 0.07 -0.04 1.99 2.03 1r3mB1 GLU 9 HG2 0.23 -0.08 0.04 -0.04 2.34 2.49 1r3mB1 GLU 9 HG3 0.17 0.42 0.10 -0.04 2.34 3.00 1r3mB1 ARG 10 H -0.01 0.42 -0.23 -0.55 8.46 8.08 1r3mB1 ARG 10 HA -0.02 0.03 0.52 -0.75 4.34 4.12 1r3mB1 ARG 10 HB2 -0.01 -0.09 0.10 -0.04 1.90 1.86 1r3mB1 ARG 10 HB3 -0.04 0.07 0.18 -0.04 1.80 1.96 1r3mB1 ARG 10 HG2 -0.06 0.14 -0.29 -0.04 1.67 1.42 1r3mB1 ARG 10 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.57 1r3mB1 ARG 10 HD2 -0.02 0.08 -0.04 -0.04 3.22 3.20 1r3mB1 ARG 10 HD3 -0.01 -0.12 -0.01 -0.04 3.22 3.04 1r3mB1 GLN 11 H -0.21 0.47 -0.03 -0.55 8.47 8.15 1r3mB1 GLN 11 HA -0.34 0.15 0.66 -0.75 4.36 4.08 1r3mB1 GLN 11 HB2 -0.51 0.03 0.18 -0.04 2.15 1.80 1r3mB1 GLN 11 HB3 -0.95 -0.09 0.05 -0.04 2.02 0.99 1r3mB1 GLN 11 HG2 -0.21 0.04 0.00 -0.04 2.40 2.19 1r3mB1 GLN 11 HG3 -0.15 0.06 0.08 -0.04 2.39 2.34 1r3mB1 GLN 11 HE21 0.07 -0.08 0.00 -0.04 6.97 6.93 1r3mB1 GLN 11 HE22 -0.03 0.07 -0.04 -0.04 7.69 7.64 1r3mB1 HIS 12 H -0.47 0.52 -0.11 -0.55 8.41 7.80 1r3mB1 HIS 12 HA -0.64 0.32 1.15 -0.75 4.63 4.70 1r3mB1 HIS 12 HB2 -1.56 0.01 -0.01 -0.04 3.26 1.66 1r3mB1 HIS 12 HB3 -0.58 -0.12 0.11 -0.04 3.20 2.57 1r3mB1 HIS 12 HD2 -0.50 -0.02 -0.07 -0.04 6.97 6.33 1r3mB1 HIS 12 HE1 -0.26 -0.06 0.06 -0.04 7.75 7.45 1r3mB1 MET 13 H -0.11 0.40 0.07 -0.55 8.47 8.28 1r3mB1 MET 13 HA 0.02 0.09 0.99 -0.75 4.52 4.87 1r3mB1 MET 13 HB2 0.05 0.29 0.31 -0.04 2.15 2.76 1r3mB1 MET 13 HB3 0.07 -0.13 0.10 -0.04 2.03 2.03 1r3mB1 MET 13 HG2 0.17 0.03 -0.09 -0.04 2.63 2.69 1r3mB1 MET 13 HG3 0.19 -0.08 0.03 -0.04 2.56 2.65 1r3mB1 MET 13 HE3 0.11 0.02 -0.13 -0.04 2.10 2.05 1r3mB1 ASP 14 H 0.01 0.67 0.16 -0.55 8.40 8.70 1r3mB1 ASP 14 HA 0.06 0.06 0.31 -0.75 4.63 4.30 1r3mB1 ASP 14 HB2 0.07 0.11 -0.10 -0.04 2.71 2.76 1r3mB1 ASP 14 HB3 -0.13 -0.08 -0.05 -0.04 2.70 2.41 1r3mB1 SER 15 H 0.06 0.01 0.05 -0.55 8.46 8.03 1r3mB1 SER 15 HA 0.09 0.14 0.08 -0.75 4.49 4.05 1r3mB1 SER 15 HB2 0.05 -0.02 -0.00 -0.04 3.95 3.94 1r3mB1 SER 15 HB3 0.06 -0.12 -0.04 -0.04 3.93 3.79 1r3mB1 GLY 16 H 0.08 0.26 0.06 -0.55 8.43 8.28 1r3mB1 GLY 16 HA2 0.04 -0.09 0.33 -0.51 4.01 3.79 1r3mB1 GLY 16 HA3 0.05 0.19 0.97 -0.51 4.01 4.71 1r3mB1 ASN 17 H 0.02 0.27 0.10 -0.55 8.53 8.36 1r3mB1 ASN 17 HA -0.04 0.15 0.98 -0.75 4.76 5.09 1r3mB1 ASN 17 HB2 -0.06 0.00 -0.01 -0.04 2.88 2.77 1r3mB1 ASN 17 HB3 -0.08 0.03 0.08 -0.04 2.79 2.78 1r3mB1 ASN 17 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1r3mB1 ASN 17 HD22 -0.03 -0.02 0.09 -0.04 7.74 7.74 1r3mB1 SER 18 H -0.18 0.06 0.13 -0.55 8.46 7.92 1r3mB1 SER 18 HA -1.15 0.14 0.44 -0.75 4.49 3.17 1r3mB1 SER 18 HB2 -0.18 0.01 0.06 -0.04 3.95 3.79 1r3mB1 SER 18 HB3 -0.24 0.05 0.04 -0.04 3.93 3.73 1r3mB1 PRO 19 HA -0.27 0.15 0.45 -0.51 4.44 4.27 1r3mB1 PRO 19 HB2 -0.47 0.02 -0.10 -0.04 2.28 1.69 1r3mB1 PRO 19 HB3 -0.87 0.07 0.08 -0.04 2.02 1.26 1r3mB1 PRO 19 HG2 -0.45 -0.02 -0.00 -0.04 2.03 1.51 1r3mB1 PRO 19 HG3 -1.48 0.04 -0.03 -0.04 2.03 0.52 1r3mB1 PRO 19 HD2 -0.81 0.05 0.12 -0.04 3.68 3.00 1r3mB1 PRO 19 HD3 -0.95 0.28 0.09 -0.04 3.65 3.03 1r3mB1 SER 22 HA 0.03 0.02 1.44 -0.75 4.49 5.23 1r3mB1 SER 22 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 1r3mB1 SER 22 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.96 1r3mB1 SER 23 H 0.03 0.21 0.20 -0.55 8.46 8.35 1r3mB1 SER 23 HA 0.04 0.09 0.53 -0.75 4.49 4.40 1r3mB1 SER 23 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 1r3mB1 SER 23 HB3 0.02 0.04 0.16 -0.04 3.93 4.11 1r3mB1 ASN 24 H 0.05 0.15 -0.20 -0.55 8.53 7.99 1r3mB1 ASN 24 HA 0.05 0.13 0.57 -0.75 4.76 4.75 1r3mB1 ASN 24 HB2 0.03 0.03 0.07 -0.04 2.88 2.97 1r3mB1 ASN 24 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1r3mB1 ASN 24 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1r3mB1 ASN 24 HD22 0.01 -0.04 0.04 -0.04 7.74 7.72 1r3mB1 TYR 25 H 0.16 0.46 -0.67 -0.55 8.29 7.68 1r3mB1 TYR 25 HA -0.05 0.06 0.29 -0.75 4.56 4.10 1r3mB1 TYR 25 HB2 -0.04 0.03 0.04 -0.04 3.06 3.04 1r3mB1 TYR 25 HB3 -0.02 0.03 0.03 -0.04 2.98 2.98 1r3mB1 TYR 25 HD2 -0.06 -0.03 -0.10 -0.04 7.15 6.93 1r3mB1 TYR 25 HE2 -0.09 0.03 -0.08 -0.04 6.85 6.66 1r3mB1 CYS 26 H 0.15 0.20 -0.20 -0.55 8.50 8.10 1r3mB1 CYS 26 HA -0.25 0.08 0.27 -0.75 4.58 3.92 1r3mB1 CYS 26 HB2 0.14 0.12 -0.17 -0.04 2.97 3.01 1r3mB1 CYS 26 HB3 0.07 0.01 -0.21 -0.04 2.97 2.80 1r3mB1 ASN 27 H 0.05 0.15 -0.32 -0.55 8.53 7.86 1r3mB1 ASN 27 HA 0.23 0.07 0.38 -0.75 4.76 4.68 1r3mB1 ASN 27 HB2 0.04 0.06 0.14 -0.04 2.88 3.07 1r3mB1 ASN 27 HB3 0.06 0.03 0.05 -0.04 2.79 2.88 1r3mB1 ASN 27 HD21 0.05 -0.00 0.07 -0.04 7.03 7.10 1r3mB1 ASN 27 HD22 0.04 -0.03 0.06 -0.04 7.74 7.77 1r3mB1 LEU 28 H -0.08 0.59 -0.14 -0.55 8.37 8.19 1r3mB1 LEU 28 HA -0.05 0.04 0.47 -0.75 4.35 4.06 1r3mB1 LEU 28 HB2 -0.14 0.13 0.09 -0.04 1.64 1.68 1r3mB1 LEU 28 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.49 1r3mB1 LEU 28 HG -0.02 0.11 0.02 -0.04 1.64 1.70 1r3mB1 LEU 28 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1r3mB1 LEU 28 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1r3mB1 MET 29 H -0.35 0.49 -0.16 -0.55 8.47 7.90 1r3mB1 MET 29 HA -0.35 0.04 0.57 -0.75 4.52 4.03 1r3mB1 MET 29 HB2 -0.80 0.02 0.09 -0.04 2.15 1.42 1r3mB1 MET 29 HB3 -1.20 0.05 -0.09 -0.04 2.03 0.75 1r3mB1 MET 29 HG2 -1.25 0.06 -0.01 -0.04 2.63 1.39 1r3mB1 MET 29 HG3 -1.91 -0.03 -0.09 -0.04 2.56 0.49 1r3mB1 MET 29 HE3 -0.58 0.02 -0.04 -0.04 2.10 1.46 1r3mB1 MET 30 H -0.15 0.81 -0.02 -0.55 8.47 8.56 1r3mB1 MET 30 HA -0.02 0.09 0.28 -0.75 4.52 4.11 1r3mB1 MET 30 HB2 -0.06 0.05 -0.04 -0.04 2.15 2.06 1r3mB1 MET 30 HB3 -0.18 -0.04 -0.15 -0.04 2.03 1.62 1r3mB1 MET 30 HG2 -0.32 0.09 -0.00 -0.04 2.63 2.35 1r3mB1 MET 30 HG3 -1.76 -0.04 -0.18 -0.04 2.56 0.53 1r3mB1 MET 30 HE3 -0.38 0.01 -0.14 -0.04 2.10 1.55 1r3mB1 CYS 31 H -0.02 0.30 -0.51 -0.55 8.50 7.73 1r3mB1 CYS 31 HA 0.04 -0.03 0.52 -0.75 4.58 4.36 1r3mB1 CYS 31 HB2 0.04 -0.01 0.08 -0.04 2.97 3.04 1r3mB1 CYS 31 HB3 -0.00 0.13 0.18 -0.04 2.97 3.24 1r3mB1 CYS 32 H -0.06 0.55 -0.03 -0.55 8.50 8.42 1r3mB1 CYS 32 HA -0.03 -0.01 0.41 -0.75 4.58 4.19 1r3mB1 CYS 32 HB2 -0.06 -0.06 0.19 -0.04 2.97 3.00 1r3mB1 CYS 32 HB3 -0.11 0.12 0.33 -0.04 2.97 3.27 1r3mB1 ARG 33 H -0.04 0.72 -0.00 -0.55 8.46 8.58 1r3mB1 ARG 33 HA -0.01 0.04 0.49 -0.75 4.34 4.10 1r3mB1 ARG 33 HB2 0.08 0.02 0.01 -0.04 1.90 1.97 1r3mB1 ARG 33 HB3 0.01 0.10 0.12 -0.04 1.80 2.00 1r3mB1 ARG 33 HG2 -0.05 -0.09 0.08 -0.04 1.67 1.57 1r3mB1 ARG 33 HG3 0.20 0.13 0.07 -0.04 1.67 2.03 1r3mB1 ARG 33 HD2 0.00 0.02 0.10 -0.04 3.22 3.30 1r3mB1 ARG 33 HD3 -0.02 -0.10 -0.17 -0.04 3.22 2.89 1r3mB1 LYS 34 H -0.01 0.27 -1.08 -0.55 8.42 7.04 1r3mB1 LYS 34 HA 0.00 0.04 0.30 -0.75 4.32 3.91 1r3mB1 LYS 34 HB2 -0.02 0.17 -0.27 -0.04 1.87 1.72 1r3mB1 LYS 34 HB3 -0.01 -0.10 0.26 -0.04 1.79 1.90 1r3mB1 LYS 34 HG2 -0.00 -0.09 0.02 -0.04 1.46 1.35 1r3mB1 LYS 34 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1r3mB1 LYS 34 HD2 -0.01 0.17 -0.08 -0.04 1.69 1.73 1r3mB1 LYS 34 HD3 -0.01 -0.11 -0.02 -0.04 1.68 1.50 1r3mB1 LYS 34 HE2 0.00 -0.14 0.04 -0.04 2.99 2.86 1r3mB1 LYS 34 HE3 -0.00 0.12 0.13 -0.04 2.99 3.19 1r3mB1 MET 35 H -0.00 0.81 0.09 -0.55 8.47 8.82 1r3mB1 MET 35 HA -0.03 0.20 0.91 -0.75 4.52 4.85 1r3mB1 MET 35 HB2 -0.07 0.03 0.07 -0.04 2.15 2.14 1r3mB1 MET 35 HB3 -0.07 -0.10 0.17 -0.04 2.03 1.99 1r3mB1 MET 35 HG2 -0.09 -0.02 -0.07 -0.04 2.63 2.41 1r3mB1 MET 35 HG3 -0.08 0.11 -0.44 -0.04 2.56 2.10 1r3mB1 MET 35 HE3 -0.14 0.08 -0.07 -0.04 2.10 1.93 1r3mB1 THR 36 H 0.04 0.04 -0.08 -0.55 8.28 7.72 1r3mB1 THR 36 HA 0.11 0.20 0.93 -0.75 4.39 4.88 1r3mB1 THR 36 HB 0.21 -0.06 -0.03 -0.04 4.32 4.40 1r3mB1 THR 36 HG23 0.21 -0.01 -0.19 -0.04 1.22 1.19 1r3mB1 GLN 37 H 0.01 0.08 -0.06 -0.55 8.47 7.95 1r3mB1 GLN 37 HA 0.05 -0.03 0.40 -0.75 4.36 4.02 1r3mB1 GLN 37 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1r3mB1 GLN 37 HB3 0.01 -0.02 0.05 -0.04 2.02 2.02 1r3mB1 GLN 37 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 1r3mB1 GLN 37 HG3 0.00 0.06 0.07 -0.04 2.39 2.47 1r3mB1 GLN 37 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1r3mB1 GLN 37 HE22 0.02 0.01 0.03 -0.04 7.69 7.70 1r3mB1 GLY 38 H -0.02 0.10 0.18 -0.55 8.43 8.14 1r3mB1 GLY 38 HA2 -0.18 -0.04 0.38 -0.51 4.01 3.66 1r3mB1 GLY 38 HA3 -0.15 0.06 0.35 -0.51 4.01 3.76 1r3mB1 LYS 39 H -0.47 0.45 -1.02 -0.55 8.42 6.83 1r3mB1 LYS 39 HA -0.47 -0.04 0.48 -0.75 4.32 3.53 1r3mB1 LYS 39 HB2 -0.17 0.08 -0.31 -0.04 1.87 1.43 1r3mB1 LYS 39 HB3 -0.14 0.04 -0.21 -0.04 1.79 1.45 1r3mB1 LYS 39 HG2 -0.05 0.16 -0.22 -0.04 1.46 1.30 1r3mB1 LYS 39 HG3 -0.07 -0.08 0.07 -0.04 1.46 1.33 1r3mB1 LYS 39 HD2 -0.05 -0.02 -0.03 -0.04 1.69 1.55 1r3mB1 LYS 39 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 1r3mB1 LYS 39 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1r3mB1 LYS 39 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1r3mB1 CYS 40 H -0.04 0.08 0.07 -0.55 8.50 8.07 1r3mB1 CYS 40 HA 0.13 0.19 0.74 -0.75 4.58 4.88 1r3mB1 CYS 40 HB2 0.05 -0.02 0.03 -0.04 2.97 2.99 1r3mB1 CYS 40 HB3 0.08 0.08 -0.11 -0.04 2.97 2.98 1r3mB1 LYS 41 H 0.15 0.48 0.14 -0.55 8.42 8.64 1r3mB1 LYS 41 HA 0.03 0.05 0.46 -0.75 4.32 4.11 1r3mB1 LYS 41 HB2 -0.01 0.11 0.12 -0.04 1.87 2.05 1r3mB1 LYS 41 HB3 -0.03 -0.05 0.04 -0.04 1.79 1.72 1r3mB1 LYS 41 HG2 -0.02 0.05 -0.26 -0.04 1.46 1.20 1r3mB1 LYS 41 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.38 1r3mB1 LYS 41 HD2 -0.06 0.00 0.01 -0.04 1.69 1.60 1r3mB1 LYS 41 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 1r3mB1 LYS 41 HE2 -0.01 0.14 0.09 -0.04 2.99 3.17 1r3mB1 LYS 41 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 1r3mB1 PRO 42 HA 0.11 -0.02 0.32 -0.51 4.44 4.33 1r3mB1 PRO 42 HB2 0.04 -0.04 0.17 -0.04 2.28 2.41 1r3mB1 PRO 42 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1r3mB1 PRO 42 HG2 0.02 0.00 0.12 -0.04 2.03 2.13 1r3mB1 PRO 42 HG3 0.03 0.05 0.14 -0.04 2.03 2.21 1r3mB1 PRO 42 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 1r3mB1 PRO 42 HD3 0.03 0.24 0.34 -0.04 3.65 4.22 1r3mB1 VAL 43 H 0.04 0.17 -0.01 -0.55 8.24 7.88 1r3mB1 VAL 43 HA 0.05 0.37 1.18 -0.75 4.13 4.98 1r3mB1 VAL 43 HB 0.02 -0.04 -0.02 -0.04 2.12 2.05 1r3mB1 VAL 43 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 1r3mB1 VAL 43 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1r3mB1 ASN 44 H -0.06 0.67 0.32 -0.55 8.53 8.91 1r3mB1 ASN 44 HA -0.12 0.08 0.66 -0.75 4.76 4.63 1r3mB1 ASN 44 HB2 -0.20 0.05 -0.21 -0.04 2.88 2.48 1r3mB1 ASN 44 HB3 -0.28 -0.07 -0.02 -0.04 2.79 2.38 1r3mB1 ASN 44 HD21 -1.38 0.65 0.00 -0.04 7.03 6.27 1r3mB1 ASN 44 HD22 -1.19 -0.19 -0.24 -0.04 7.74 6.09 1r3mB1 THR 45 H -0.34 0.18 0.14 -0.55 8.28 7.71 1r3mB1 THR 45 HA -0.21 0.30 1.08 -0.75 4.39 4.80 1r3mB1 THR 45 HB -1.45 -0.03 0.04 -0.04 4.32 2.84 1r3mB1 THR 45 HG23 -0.36 -0.00 -0.24 -0.04 1.22 0.57 1r3mB1 PHE 46 H 0.03 0.47 0.37 -0.55 8.34 8.66 1r3mB1 PHE 46 HA -0.18 0.32 0.79 -0.75 4.62 4.80 1r3mB1 PHE 46 HB2 -0.01 -0.13 0.04 -0.04 3.15 3.00 1r3mB1 PHE 46 HB3 -0.18 0.04 -0.20 -0.04 3.06 2.69 1r3mB1 PHE 46 HD2 -0.07 0.02 -0.24 -0.04 7.28 6.95 1r3mB1 PHE 46 HE2 -0.20 0.04 -0.15 -0.04 7.38 7.02 1r3mB1 PHE 46 HZ -0.23 -0.02 -0.30 -0.04 7.32 6.72 1r3mB1 VAL 47 H -0.06 0.80 0.32 -0.55 8.24 8.75 1r3mB1 VAL 47 HA -0.03 0.14 0.98 -0.75 4.13 4.46 1r3mB1 VAL 47 HB 0.10 -0.01 0.09 -0.04 2.12 2.26 1r3mB1 VAL 47 HG13 0.13 -0.09 -0.07 -0.04 0.97 0.89 1r3mB1 VAL 47 HG23 0.18 0.05 -0.17 -0.04 0.95 0.97 1r3mB1 HIS 48 H 0.05 0.66 0.23 -0.55 8.41 8.80 1r3mB1 HIS 48 HA 0.06 0.46 0.44 -0.75 4.63 4.83 1r3mB1 HIS 48 HB2 0.01 -0.03 -0.08 -0.04 3.26 3.12 1r3mB1 HIS 48 HB3 0.01 -0.08 -0.27 -0.04 3.20 2.82 1r3mB1 HIS 48 HD2 0.00 -0.03 -0.45 -0.04 6.97 6.45 1r3mB1 HIS 48 HE1 -0.04 -0.04 -0.09 -0.04 7.75 7.53 1r3mB1 GLU 49 H 0.08 0.05 -0.25 -0.55 8.60 7.93 1r3mB1 GLU 49 HA 0.07 0.12 0.57 -0.75 4.29 4.29 1r3mB1 GLU 49 HB2 0.08 0.04 -0.04 -0.04 2.09 2.13 1r3mB1 GLU 49 HB3 0.06 -0.05 0.08 -0.04 1.99 2.03 1r3mB1 GLU 49 HG2 0.09 0.03 0.04 -0.04 2.34 2.46 1r3mB1 GLU 49 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 1r3mB1 SER 50 H 0.05 0.10 0.16 -0.55 8.46 8.22 1r3mB1 SER 50 HA 0.05 0.17 0.49 -0.75 4.49 4.45 1r3mB1 SER 50 HB2 0.03 -0.02 0.18 -0.04 3.95 4.10 1r3mB1 SER 50 HB3 0.03 0.14 0.17 -0.04 3.93 4.23 1r3mB1 LEU 51 H 0.05 0.20 0.20 -0.55 8.37 8.27 1r3mB1 LEU 51 HA 0.08 0.16 0.44 -0.75 4.35 4.28 1r3mB1 LEU 51 HB2 0.05 0.08 0.16 -0.04 1.64 1.89 1r3mB1 LEU 51 HB3 0.04 -0.06 0.15 -0.04 1.64 1.73 1r3mB1 LEU 51 HG 0.03 -0.02 -0.21 -0.04 1.64 1.40 1r3mB1 LEU 51 HD13 0.09 0.02 0.06 -0.04 0.93 1.05 1r3mB1 LEU 51 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1r3mB1 ALA 52 H 0.03 0.08 -0.11 -0.55 8.40 7.85 1r3mB1 ALA 52 HA 0.00 0.13 0.39 -0.75 4.34 4.11 1r3mB1 ALA 52 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1r3mB1 ASP 53 H 0.03 0.02 -0.41 -0.55 8.40 7.49 1r3mB1 ASP 53 HA 0.01 0.10 0.41 -0.75 4.63 4.40 1r3mB1 ASP 53 HB2 0.04 0.04 0.06 -0.04 2.71 2.80 1r3mB1 ASP 53 HB3 0.03 0.05 -0.02 -0.04 2.70 2.72 1r3mB1 VAL 54 H 0.05 0.51 -0.25 -0.55 8.24 8.00 1r3mB1 VAL 54 HA 0.04 0.05 0.47 -0.75 4.13 3.93 1r3mB1 VAL 54 HB 0.11 0.09 0.09 -0.04 2.12 2.37 1r3mB1 VAL 54 HG13 0.17 -0.00 -0.10 -0.04 0.97 1.01 1r3mB1 VAL 54 HG23 0.12 0.05 -0.13 -0.04 0.95 0.95 1r3mB1 LYS 55 H 0.00 0.62 -0.00 -0.55 8.42 8.48 1r3mB1 LYS 55 HA -0.10 0.03 0.34 -0.75 4.32 3.84 1r3mB1 LYS 55 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.91 1r3mB1 LYS 55 HB3 -0.06 0.02 -0.02 -0.04 1.79 1.69 1r3mB1 LYS 55 HG2 -0.06 -0.01 0.07 -0.04 1.46 1.41 1r3mB1 LYS 55 HG3 -0.01 0.10 0.04 -0.04 1.46 1.55 1r3mB1 LYS 55 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 1r3mB1 LYS 55 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1r3mB1 LYS 55 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1r3mB1 LYS 55 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 1r3mB1 ALA 56 H -0.03 0.30 -0.60 -0.55 8.40 7.53 1r3mB1 ALA 56 HA -0.06 0.05 0.28 -0.75 4.34 3.85 1r3mB1 ALA 56 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1r3mB1 VAL 57 H -0.06 0.58 -0.53 -0.55 8.24 7.68 1r3mB1 VAL 57 HA -0.02 -0.01 0.42 -0.75 4.13 3.76 1r3mB1 VAL 57 HB -0.05 0.12 -0.01 -0.04 2.12 2.14 1r3mB1 VAL 57 HG13 0.04 -0.03 -0.32 -0.04 0.97 0.62 1r3mB1 VAL 57 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 1r3mB1 CYS 58 H -0.19 0.49 -0.31 -0.55 8.50 7.94 1r3mB1 CYS 58 HA -0.94 0.03 0.17 -0.75 4.58 3.09 1r3mB1 CYS 58 HB2 -0.25 0.14 -0.02 -0.04 2.97 2.79 1r3mB1 CYS 58 HB3 -0.42 -0.07 -0.01 -0.04 2.97 2.43 1r3mB1 SER 59 H -0.19 0.29 -0.84 -0.55 8.46 7.18 1r3mB1 SER 59 HA -0.16 0.16 0.79 -0.75 4.49 4.53 1r3mB1 SER 59 HB2 -0.07 0.09 0.03 -0.04 3.95 3.96 1r3mB1 SER 59 HB3 -0.05 -0.06 0.16 -0.04 3.93 3.93 1r3mB1 GLN 60 H -0.06 0.49 -0.20 -0.55 8.47 8.16 1r3mB1 GLN 60 HA 0.05 0.13 0.81 -0.75 4.36 4.59 1r3mB1 GLN 60 HB2 0.06 0.15 0.20 -0.04 2.15 2.52 1r3mB1 GLN 60 HB3 0.06 -0.11 0.27 -0.04 2.02 2.19 1r3mB1 GLN 60 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 1r3mB1 GLN 60 HG3 -0.01 0.16 -0.10 -0.04 2.39 2.40 1r3mB1 GLN 60 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 1r3mB1 GLN 60 HE22 -0.00 0.08 -0.10 -0.04 7.69 7.63 1r3mB1 LYS 61 H 0.08 0.25 0.16 -0.55 8.42 8.36 1r3mB1 LYS 61 HA 0.06 0.14 0.68 -0.75 4.32 4.44 1r3mB1 LYS 61 HB2 0.02 -0.03 0.08 -0.04 1.87 1.90 1r3mB1 LYS 61 HB3 0.00 -0.02 0.11 -0.04 1.79 1.85 1r3mB1 LYS 61 HG2 -0.04 0.24 -0.36 -0.04 1.46 1.25 1r3mB1 LYS 61 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.36 1r3mB1 LYS 61 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.54 1r3mB1 LYS 61 HD3 -0.05 -0.06 -0.13 -0.04 1.68 1.40 1r3mB1 LYS 61 HE2 -0.06 0.22 -0.06 -0.04 2.99 3.05 1r3mB1 LYS 61 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1r3mB1 LYS 62 H -0.02 0.13 0.21 -0.55 8.42 8.18 1r3mB1 LYS 62 HA -0.68 0.25 0.51 -0.75 4.32 3.64 1r3mB1 LYS 62 HB2 -0.07 0.02 0.17 -0.04 1.87 1.94 1r3mB1 LYS 62 HB3 -0.12 -0.07 0.12 -0.04 1.79 1.68 1r3mB1 LYS 62 HG2 -0.22 -0.00 -0.06 -0.04 1.46 1.13 1r3mB1 LYS 62 HG3 -0.48 0.07 0.02 -0.04 1.46 1.04 1r3mB1 LYS 62 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1r3mB1 LYS 62 HD3 -0.05 -0.06 0.00 -0.04 1.68 1.53 1r3mB1 LYS 62 HE2 -0.02 0.04 0.03 -0.04 2.99 3.01 1r3mB1 LYS 62 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1r3mB1 VAL 63 H -0.33 0.63 0.16 -0.55 8.24 8.15 1r3mB1 VAL 63 HA -0.11 0.12 0.57 -0.75 4.13 3.96 1r3mB1 VAL 63 HB -0.08 -0.02 0.01 -0.04 2.12 1.98 1r3mB1 VAL 63 HG13 -0.08 0.04 -0.34 -0.04 0.97 0.55 1r3mB1 VAL 63 HG23 -0.11 -0.01 -0.43 -0.04 0.95 0.36 1r3mB1 THR 64 H -0.07 0.13 0.07 -0.55 8.28 7.86 1r3mB1 THR 64 HA -0.08 0.10 0.81 -0.75 4.39 4.47 1r3mB1 THR 64 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 1r3mB1 THR 64 HG23 -0.04 0.10 -0.09 -0.04 1.22 1.15 1r3mB1 CYS 65 H -0.05 0.60 0.19 -0.55 8.50 8.69 1r3mB1 CYS 65 HA -0.05 0.08 0.37 -0.75 4.58 4.24 1r3mB1 CYS 65 HB2 -0.03 -0.09 -0.01 -0.04 2.97 2.80 1r3mB1 CYS 65 HB3 -0.02 -0.07 0.05 -0.04 2.97 2.89 1r3mB1 LYS 66 H -0.03 0.16 0.10 -0.55 8.42 8.10 1r3mB1 LYS 66 HA -0.02 0.16 0.47 -0.75 4.32 4.17 1r3mB1 LYS 66 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1r3mB1 LYS 66 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1r3mB1 LYS 66 HG2 -0.01 0.02 0.01 -0.04 1.46 1.43 1r3mB1 LYS 66 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1r3mB1 LYS 66 HD2 0.01 0.24 0.07 -0.04 1.69 1.97 1r3mB1 LYS 66 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1r3mB1 LYS 66 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1r3mB1 LYS 66 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1r3mB1 ASN 67 H -0.02 0.02 -0.16 -0.55 8.53 7.82 1r3mB1 ASN 67 HA -0.02 0.23 0.64 -0.75 4.76 4.86 1r3mB1 ASN 67 HB2 -0.02 0.07 0.14 -0.04 2.88 3.02 1r3mB1 ASN 67 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 1r3mB1 ASN 67 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1r3mB1 ASN 67 HD22 -0.05 0.07 0.00 -0.04 7.74 7.71 1r3mB1 GLY 68 H -0.02 0.35 -0.93 -0.55 8.43 7.28 1r3mB1 GLY 68 HA2 -0.02 0.09 0.21 -0.51 4.01 3.78 1r3mB1 GLY 68 HA3 -0.02 0.08 0.23 -0.51 4.01 3.79 1r3mB1 GLN 69 H -0.02 -0.05 -0.59 -0.55 8.47 7.27 1r3mB1 GLN 69 HA -0.01 0.14 0.51 -0.75 4.36 4.25 1r3mB1 GLN 69 HB2 -0.01 -0.09 -0.01 -0.04 2.15 2.01 1r3mB1 GLN 69 HB3 0.00 -0.04 -0.01 -0.04 2.02 1.93 1r3mB1 GLN 69 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 1r3mB1 GLN 69 HG3 -0.01 0.09 -0.04 -0.04 2.39 2.39 1r3mB1 GLN 69 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 1r3mB1 GLN 69 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1r3mB1 THR 70 H -0.02 0.18 0.08 -0.55 8.28 7.97 1r3mB1 THR 70 HA -0.06 0.17 1.04 -0.75 4.39 4.79 1r3mB1 THR 70 HB -0.05 0.04 0.19 -0.04 4.32 4.46 1r3mB1 THR 70 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.07 1r3mB1 ASN 71 H -0.04 0.06 -0.22 -0.55 8.53 7.79 1r3mB1 ASN 71 HA -0.04 0.30 0.93 -0.75 4.76 5.20 1r3mB1 ASN 71 HB2 0.07 0.23 0.31 -0.04 2.88 3.45 1r3mB1 ASN 71 HB3 0.03 -0.00 -0.02 -0.04 2.79 2.76 1r3mB1 ASN 71 HD21 0.08 -0.07 -0.07 -0.04 7.03 6.93 1r3mB1 ASN 71 HD22 0.05 0.30 0.06 -0.04 7.74 8.10 1r3mB1 CYS 72 H -0.16 0.24 0.02 -0.55 8.50 8.06 1r3mB1 CYS 72 HA -0.02 0.33 0.99 -0.75 4.58 5.13 1r3mB1 CYS 72 HB2 -0.11 0.13 -0.27 -0.04 2.97 2.67 1r3mB1 CYS 72 HB3 -0.10 0.02 -0.24 -0.04 2.97 2.60 1r3mB1 TYR 73 H 0.03 0.52 0.32 -0.55 8.29 8.60 1r3mB1 TYR 73 HA -0.04 0.39 0.70 -0.75 4.56 4.85 1r3mB1 TYR 73 HB2 -0.07 -0.15 -0.21 -0.04 3.06 2.59 1r3mB1 TYR 73 HB3 -0.04 0.13 -0.19 -0.04 2.98 2.84 1r3mB1 TYR 73 HD2 -0.05 -0.02 -0.50 -0.04 7.15 6.54 1r3mB1 TYR 73 HE2 -0.03 -0.01 -0.18 -0.04 6.85 6.58 1r3mB1 GLN 74 H 0.03 0.58 0.23 -0.55 8.47 8.77 1r3mB1 GLN 74 HA -0.01 0.29 1.11 -0.75 4.36 5.00 1r3mB1 GLN 74 HB2 -0.05 -0.06 -0.07 -0.04 2.15 1.93 1r3mB1 GLN 74 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.99 1r3mB1 GLN 74 HG2 0.01 0.21 -0.10 -0.04 2.40 2.48 1r3mB1 GLN 74 HG3 -0.03 -0.07 -0.14 -0.04 2.39 2.10 1r3mB1 GLN 74 HE21 -0.22 -0.06 -0.06 -0.04 6.97 6.59 1r3mB1 GLN 74 HE22 -0.20 0.16 -0.07 -0.04 7.69 7.53 1r3mB1 SER 75 H 0.06 0.51 0.35 -0.55 8.46 8.83 1r3mB1 SER 75 HA 0.06 0.00 0.49 -0.75 4.49 4.28 1r3mB1 SER 75 HB2 0.05 -0.03 0.14 -0.04 3.95 4.07 1r3mB1 SER 75 HB3 0.05 -0.01 0.19 -0.04 3.93 4.12 1r3mB1 LYS 76 H 0.06 0.08 0.23 -0.55 8.42 8.24 1r3mB1 LYS 76 HA 0.11 0.14 0.60 -0.75 4.32 4.41 1r3mB1 LYS 76 HB2 0.05 0.01 0.11 -0.04 1.87 1.99 1r3mB1 LYS 76 HB3 0.05 0.01 0.16 -0.04 1.79 1.97 1r3mB1 LYS 76 HG2 0.04 -0.07 0.16 -0.04 1.46 1.55 1r3mB1 LYS 76 HG3 0.04 0.02 -0.09 -0.04 1.46 1.38 1r3mB1 LYS 76 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1r3mB1 LYS 76 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 1r3mB1 LYS 76 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1r3mB1 LYS 76 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1r3mB1 SER 77 H 0.04 -0.00 -0.05 -0.55 8.46 7.90 1r3mB1 SER 77 HA -0.06 0.18 0.73 -0.75 4.49 4.59 1r3mB1 SER 77 HB2 -0.02 0.01 -0.00 -0.04 3.95 3.90 1r3mB1 SER 77 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 1r3mB1 THR 78 H -0.20 0.10 0.06 -0.55 8.28 7.69 1r3mB1 THR 78 HA -0.36 0.13 0.23 -0.75 4.39 3.64 1r3mB1 THR 78 HB -0.10 -0.03 -0.38 -0.04 4.32 3.76 1r3mB1 THR 78 HG23 -0.29 0.01 -0.11 -0.04 1.22 0.79 1r3mB1 MET 79 H -0.01 0.80 0.21 -0.55 8.47 8.92 1r3mB1 MET 79 HA 0.02 0.13 0.89 -0.75 4.52 4.81 1r3mB1 MET 79 HB2 0.08 0.08 0.01 -0.04 2.15 2.29 1r3mB1 MET 79 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.00 1r3mB1 MET 79 HG2 0.03 0.06 -0.22 -0.04 2.63 2.45 1r3mB1 MET 79 HG3 0.02 0.05 -0.33 -0.04 2.56 2.26 1r3mB1 MET 79 HE3 0.04 0.01 -0.20 -0.04 2.10 1.91 1r3mB1 ARG 80 H 0.06 0.12 0.12 -0.55 8.46 8.21 1r3mB1 ARG 80 HA 0.06 0.18 0.75 -0.75 4.34 4.58 1r3mB1 ARG 80 HB2 0.10 -0.06 0.15 -0.04 1.90 2.04 1r3mB1 ARG 80 HB3 0.06 0.07 0.07 -0.04 1.80 1.96 1r3mB1 ARG 80 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 1r3mB1 ARG 80 HG3 0.02 -0.07 0.00 -0.04 1.67 1.59 1r3mB1 ARG 80 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 1r3mB1 ARG 80 HD3 0.03 -0.04 0.03 -0.04 3.22 3.21 1r3mB1 ILE 81 H 0.10 0.67 0.50 -0.55 8.25 8.97 1r3mB1 ILE 81 HA 0.12 0.19 1.00 -0.75 4.18 4.73 1r3mB1 ILE 81 HB 0.02 0.10 0.07 -0.04 1.89 2.04 1r3mB1 ILE 81 HG12 0.09 0.03 -0.02 -0.04 1.49 1.55 1r3mB1 ILE 81 HG13 0.07 -0.02 -0.22 -0.04 1.21 1.00 1r3mB1 ILE 81 HG23 0.14 -0.00 -0.27 -0.04 0.93 0.76 1r3mB1 ILE 81 HD13 0.12 -0.01 -0.16 -0.04 0.88 0.79 1r3mB1 THR 82 H 0.11 0.60 0.33 -0.55 8.28 8.77 1r3mB1 THR 82 HA 0.12 0.27 0.97 -0.75 4.39 4.99 1r3mB1 THR 82 HB 0.42 -0.02 0.11 -0.04 4.32 4.79 1r3mB1 THR 82 HG23 0.22 -0.02 -0.16 -0.04 1.22 1.21 1r3mB1 ASP 83 H 0.09 0.80 0.31 -0.55 8.40 9.05 1r3mB1 ASP 83 HA 0.02 0.16 0.96 -0.75 4.63 5.03 1r3mB1 ASP 83 HB2 0.04 -0.04 -0.04 -0.04 2.71 2.62 1r3mB1 ASP 83 HB3 0.06 -0.00 0.13 -0.04 2.70 2.85 1r3mB1 CYS 84 H 0.03 0.68 0.30 -0.55 8.50 8.95 1r3mB1 CYS 84 HA 0.11 0.23 0.80 -0.75 4.58 4.97 1r3mB1 CYS 84 HB2 -0.06 0.11 0.21 -0.04 2.97 3.18 1r3mB1 CYS 84 HB3 -0.12 -0.04 -0.07 -0.04 2.97 2.70 1r3mB1 ARG 85 H 0.15 0.49 0.28 -0.55 8.46 8.83 1r3mB1 ARG 85 HA 0.15 0.31 1.09 -0.75 4.34 5.15 1r3mB1 ARG 85 HB2 0.09 -0.03 0.08 -0.04 1.90 1.99 1r3mB1 ARG 85 HB3 0.08 0.04 0.11 -0.04 1.80 1.99 1r3mB1 ARG 85 HG2 0.06 0.04 -0.23 -0.04 1.67 1.50 1r3mB1 ARG 85 HG3 0.07 0.02 -0.30 -0.04 1.67 1.41 1r3mB1 ARG 85 HD2 0.05 -0.04 -0.10 -0.04 3.22 3.09 1r3mB1 ARG 85 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 1r3mB1 GLU 86 H 0.17 0.40 0.27 -0.55 8.60 8.90 1r3mB1 GLU 86 HA -0.10 0.37 0.71 -0.75 4.29 4.52 1r3mB1 GLU 86 HB2 0.07 0.05 0.17 -0.04 2.09 2.33 1r3mB1 GLU 86 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 1r3mB1 GLU 86 HG2 -0.23 -0.13 0.07 -0.04 2.34 2.02 1r3mB1 GLU 86 HG3 -0.49 0.04 -0.06 -0.04 2.34 1.79 1r3mB1 THR 87 H -0.09 0.25 0.21 -0.55 8.28 8.09 1r3mB1 THR 87 HA 0.00 0.21 0.83 -0.75 4.39 4.68 1r3mB1 THR 87 HB -0.01 -0.11 0.11 -0.04 4.32 4.28 1r3mB1 THR 87 HG23 0.00 0.05 -0.23 -0.04 1.22 0.99 1r3mB1 GLY 88 H -0.01 0.15 0.17 -0.55 8.43 8.20 1r3mB1 GLY 88 HA2 -0.01 0.19 0.58 -0.51 4.01 4.27 1r3mB1 GLY 88 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 1r3mB1 SER 89 H -0.02 -0.02 -0.14 -0.55 8.46 7.74 1r3mB1 SER 89 HA -0.02 0.10 0.28 -0.75 4.49 4.09 1r3mB1 SER 89 HB2 -0.03 -0.01 -0.04 -0.04 3.95 3.83 1r3mB1 SER 89 HB3 -0.02 0.04 0.11 -0.04 3.93 4.01 1r3mB1 SER 90 H -0.04 0.28 -1.44 -0.55 8.46 6.72 1r3mB1 SER 90 HA -0.07 0.42 1.05 -0.75 4.49 5.14 1r3mB1 SER 90 HB2 -0.15 -0.13 0.06 -0.04 3.95 3.69 1r3mB1 SER 90 HB3 -0.10 0.24 0.17 -0.04 3.93 4.20 1r3mB1 LYS 91 H -0.03 0.70 0.03 -0.55 8.42 8.56 1r3mB1 LYS 91 HA 0.02 -0.02 0.39 -0.75 4.32 3.97 1r3mB1 LYS 91 HB2 -0.00 0.16 0.15 -0.04 1.87 2.14 1r3mB1 LYS 91 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 1r3mB1 LYS 91 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 1r3mB1 LYS 91 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1r3mB1 LYS 91 HD2 -0.01 -0.09 -0.04 -0.04 1.69 1.52 1r3mB1 LYS 91 HD3 -0.01 0.13 -0.25 -0.04 1.68 1.51 1r3mB1 LYS 91 HE2 0.00 -0.07 0.01 -0.04 2.99 2.89 1r3mB1 LYS 91 HE3 0.04 0.07 -0.00 -0.04 2.99 3.05 1r3mB1 TYR 92 H 0.15 0.12 0.05 -0.55 8.29 8.07 1r3mB1 TYR 92 HA -0.02 -0.05 0.27 -0.75 4.56 4.01 1r3mB1 TYR 92 HB2 -0.00 -0.06 0.08 -0.04 3.06 3.03 1r3mB1 TYR 92 HB3 -0.00 0.06 0.03 -0.04 2.98 3.03 1r3mB1 TYR 92 HD2 0.00 -0.03 -0.15 -0.04 7.15 6.94 1r3mB1 TYR 92 HE2 0.01 0.06 -0.02 -0.04 6.85 6.85 1r3mB1 PRO 93 HA -1.75 0.04 0.30 -0.51 4.44 2.52 1r3mB1 PRO 93 HB2 -0.44 0.02 0.15 -0.04 2.28 1.97 1r3mB1 PRO 93 HB3 -0.88 0.02 0.10 -0.04 2.02 1.21 1r3mB1 PRO 93 HG2 -0.21 0.04 -0.12 -0.04 2.03 1.70 1r3mB1 PRO 93 HG3 -0.22 0.01 0.04 -0.04 2.03 1.82 1r3mB1 PRO 93 HD2 -0.15 0.15 0.40 -0.04 3.68 4.04 1r3mB1 PRO 93 HD3 -0.23 0.06 0.05 -0.04 3.65 3.49 1r3mB1 ASN 94 H -0.12 0.61 0.02 -0.55 8.53 8.50 1r3mB1 ASN 94 HA -0.08 0.15 0.89 -0.75 4.76 4.97 1r3mB1 ASN 94 HB2 -0.06 0.17 0.19 -0.04 2.88 3.14 1r3mB1 ASN 94 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.77 1r3mB1 ASN 94 HD21 -0.07 -0.03 -0.07 -0.04 7.03 6.82 1r3mB1 ASN 94 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 1r3mB1 CYS 95 H -0.02 0.29 -0.25 -0.55 8.50 7.97 1r3mB1 CYS 95 HA -0.14 -0.02 0.39 -0.75 4.58 4.05 1r3mB1 CYS 95 HB2 0.06 0.03 0.03 -0.04 2.97 3.05 1r3mB1 CYS 95 HB3 -0.11 0.05 -0.18 -0.04 2.97 2.69 1r3mB1 ALA 96 H -0.33 0.17 0.17 -0.55 8.40 7.86 1r3mB1 ALA 96 HA -0.14 0.17 0.88 -0.75 4.34 4.49 1r3mB1 ALA 96 HB3 -0.09 0.00 -0.17 -0.04 1.41 1.11 1r3mB1 TYR 97 H 0.03 0.18 0.07 -0.55 8.29 8.02 1r3mB1 TYR 97 HA 0.03 0.37 0.92 -0.75 4.56 5.13 1r3mB1 TYR 97 HB2 0.03 -0.14 -0.27 -0.04 3.06 2.63 1r3mB1 TYR 97 HB3 0.05 0.01 -0.31 -0.04 2.98 2.69 1r3mB1 TYR 97 HD2 0.03 -0.04 -0.50 -0.04 7.15 6.60 1r3mB1 TYR 97 HE2 0.03 0.16 -0.25 -0.04 6.85 6.75 1r3mB1 LYS 98 H 0.15 0.91 0.30 -0.55 8.42 9.22 1r3mB1 LYS 98 HA 0.08 0.04 0.68 -0.75 4.32 4.36 1r3mB1 LYS 98 HB2 0.05 -0.05 0.08 -0.04 1.87 1.92 1r3mB1 LYS 98 HB3 0.07 0.09 0.12 -0.04 1.79 2.03 1r3mB1 LYS 98 HG2 0.07 -0.05 -0.02 -0.04 1.46 1.43 1r3mB1 LYS 98 HG3 0.06 0.15 -0.24 -0.04 1.46 1.39 1r3mB1 LYS 98 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 1r3mB1 LYS 98 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1r3mB1 LYS 98 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 1r3mB1 LYS 98 HE3 0.03 -0.04 0.00 -0.04 2.99 2.95 1r3mB1 THR 99 H 0.09 0.15 0.29 -0.55 8.28 8.26 1r3mB1 THR 99 HA 0.13 0.18 0.72 -0.75 4.39 4.67 1r3mB1 THR 99 HB 0.08 0.00 0.16 -0.04 4.32 4.53 1r3mB1 THR 99 HG23 0.12 0.01 -0.10 -0.04 1.22 1.21 1r3mB1 THR 100 H 0.10 0.20 0.17 -0.55 8.28 8.19 1r3mB1 THR 100 HA 0.04 0.08 0.78 -0.75 4.39 4.54 1r3mB1 THR 100 HB 0.06 0.06 0.12 -0.04 4.32 4.52 1r3mB1 THR 100 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 1r3mB1 GLN 101 H 0.02 0.17 0.14 -0.55 8.47 8.24 1r3mB1 GLN 101 HA 0.02 0.23 0.83 -0.75 4.36 4.68 1r3mB1 GLN 101 HB2 -0.02 -0.04 0.14 -0.04 2.15 2.19 1r3mB1 GLN 101 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1r3mB1 GLN 101 HG2 -0.07 0.07 -0.03 -0.04 2.40 2.33 1r3mB1 GLN 101 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.34 1r3mB1 GLN 101 HE21 -0.14 -0.06 -0.04 -0.04 6.97 6.69 1r3mB1 GLN 101 HE22 -0.06 0.05 -0.01 -0.04 7.69 7.63 1r3mB1 VAL 102 H 0.05 0.61 0.38 -0.55 8.24 8.72 1r3mB1 VAL 102 HA 0.03 0.12 0.57 -0.75 4.13 4.09 1r3mB1 VAL 102 HB 0.06 -0.04 -0.18 -0.04 2.12 1.92 1r3mB1 VAL 102 HG13 0.04 0.01 0.00 -0.04 0.97 0.98 1r3mB1 VAL 102 HG23 0.05 0.06 -0.40 -0.04 0.95 0.62 1r3mB1 GLU 103 H 0.03 0.25 0.08 -0.55 8.60 8.42 1r3mB1 GLU 103 HA 0.03 0.26 0.81 -0.75 4.29 4.64 1r3mB1 GLU 103 HB2 0.01 -0.00 0.14 -0.04 2.09 2.20 1r3mB1 GLU 103 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.84 1r3mB1 GLU 103 HG2 0.01 0.01 -0.10 -0.04 2.34 2.21 1r3mB1 GLU 103 HG3 0.01 -0.07 -0.27 -0.04 2.34 1.97 1r3mB1 LYS 104 H 0.05 0.66 0.23 -0.55 8.42 8.81 1r3mB1 LYS 104 HA 0.03 0.13 0.63 -0.75 4.32 4.35 1r3mB1 LYS 104 HB2 0.09 -0.03 -0.16 -0.04 1.87 1.72 1r3mB1 LYS 104 HB3 0.11 0.14 -0.03 -0.04 1.79 1.97 1r3mB1 LYS 104 HG2 0.10 -0.13 -0.02 -0.04 1.46 1.37 1r3mB1 LYS 104 HG3 0.07 0.14 0.12 -0.04 1.46 1.75 1r3mB1 LYS 104 HD2 0.06 -0.04 -0.18 -0.04 1.69 1.49 1r3mB1 LYS 104 HD3 0.08 0.01 -0.14 -0.04 1.68 1.59 1r3mB1 LYS 104 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1r3mB1 LYS 104 HE3 0.05 0.02 -0.06 -0.04 2.99 2.95 1r3mB1 HIS 105 H 0.22 0.33 0.15 -0.55 8.41 8.57 1r3mB1 HIS 105 HA 0.03 0.20 0.68 -0.75 4.63 4.79 1r3mB1 HIS 105 HB2 0.01 0.01 0.00 -0.04 3.26 3.25 1r3mB1 HIS 105 HB3 0.01 0.07 0.02 -0.04 3.20 3.25 1r3mB1 HIS 105 HD2 0.02 0.03 0.02 -0.04 6.97 7.00 1r3mB1 HIS 105 HE1 0.01 0.20 -0.14 -0.04 7.75 7.78 1r3mB1 ILE 106 H 0.09 0.14 0.30 -0.55 8.25 8.23 1r3mB1 ILE 106 HA -0.01 0.26 1.17 -0.75 4.18 4.85 1r3mB1 ILE 106 HB -0.31 0.06 0.03 -0.04 1.89 1.63 1r3mB1 ILE 106 HG12 0.07 -0.03 0.08 -0.04 1.49 1.57 1r3mB1 ILE 106 HG13 -0.01 -0.04 -0.05 -0.04 1.21 1.07 1r3mB1 ILE 106 HG23 0.30 0.02 -0.21 -0.04 0.93 1.00 1r3mB1 ILE 106 HD13 0.14 0.01 -0.08 -0.04 0.88 0.91 1r3mB1 ILE 107 H -0.38 0.92 0.36 -0.55 8.25 8.60 1r3mB1 ILE 107 HA -0.10 0.47 0.99 -0.75 4.18 4.79 1r3mB1 ILE 107 HB -0.15 -0.16 0.04 -0.04 1.89 1.58 1r3mB1 ILE 107 HG12 -0.06 0.07 -0.23 -0.04 1.49 1.23 1r3mB1 ILE 107 HG13 -0.06 -0.10 -0.58 -0.04 1.21 0.43 1r3mB1 ILE 107 HG23 -0.09 0.01 -0.27 -0.04 0.93 0.53 1r3mB1 ILE 107 HD13 -0.05 -0.00 -0.27 -0.04 0.88 0.51 1r3mB1 VAL 108 H -0.08 0.61 0.29 -0.55 8.24 8.51 1r3mB1 VAL 108 HA -0.17 0.03 1.09 -0.75 4.13 4.32 1r3mB1 VAL 108 HB -0.20 0.10 0.14 -0.04 2.12 2.13 1r3mB1 VAL 108 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.62 1r3mB1 VAL 108 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.68 1r3mB1 ALA 109 H 0.02 0.52 0.30 -0.55 8.40 8.69 1r3mB1 ALA 109 HA 0.04 0.27 0.79 -0.75 4.34 4.69 1r3mB1 ALA 109 HB3 0.12 -0.03 0.02 -0.04 1.41 1.47 1r3mB1 CYS 110 H 0.11 0.82 0.31 -0.55 8.50 9.20 1r3mB1 CYS 110 HA -0.11 0.17 0.85 -0.75 4.58 4.73 1r3mB1 CYS 110 HB2 0.06 0.05 -0.04 -0.04 2.97 3.01 1r3mB1 CYS 110 HB3 -0.12 0.00 -0.23 -0.04 2.97 2.58 1r3mB1 GLY 111 H -0.08 0.79 0.34 -0.55 8.43 8.93 1r3mB1 GLY 111 HA2 -0.01 0.10 0.45 -0.51 4.01 4.04 1r3mB1 GLY 111 HA3 -0.02 -0.02 0.36 -0.51 4.01 3.83 1r3mB1 GLY 112 H -0.01 0.09 0.13 -0.55 8.43 8.09 1r3mB1 GLY 112 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 1r3mB1 GLY 112 HA3 -0.03 0.15 0.70 -0.51 4.01 4.32 1r3mB1 LYS 113 H -0.02 0.23 0.05 -0.55 8.42 8.12 1r3mB1 LYS 113 HA -0.03 -0.04 0.34 -0.75 4.32 3.84 1r3mB1 LYS 113 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 1r3mB1 LYS 113 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1r3mB1 LYS 113 HG2 -0.02 0.07 0.04 -0.04 1.46 1.51 1r3mB1 LYS 113 HG3 -0.01 -0.05 -0.33 -0.04 1.46 1.03 1r3mB1 LYS 113 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1r3mB1 LYS 113 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1r3mB1 LYS 113 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1r3mB1 LYS 113 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1r3mB1 PRO 114 HA -0.03 0.05 0.30 -0.51 4.44 4.25 1r3mB1 PRO 114 HB2 -0.04 0.11 -0.09 -0.04 2.28 2.21 1r3mB1 PRO 114 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1r3mB1 PRO 114 HG2 -0.03 0.02 -0.11 -0.04 2.03 1.87 1r3mB1 PRO 114 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 1r3mB1 PRO 114 HD2 -0.02 0.13 0.42 -0.04 3.68 4.17 1r3mB1 PRO 114 HD3 -0.02 0.07 0.19 -0.04 3.65 3.85 1r3mB1 SER 115 H -0.06 0.10 0.01 -0.55 8.46 7.97 1r3mB1 SER 115 HA -0.06 0.20 0.23 -0.75 4.49 4.11 1r3mB1 SER 115 HB2 -0.06 -0.00 0.06 -0.04 3.95 3.91 1r3mB1 SER 115 HB3 -0.12 0.00 0.11 -0.04 3.93 3.89 1r3mB1 VAL 116 H -0.08 0.51 0.24 -0.55 8.24 8.36 1r3mB1 VAL 116 HA -0.13 0.22 0.89 -0.75 4.13 4.35 1r3mB1 VAL 116 HB -0.10 0.02 0.08 -0.04 2.12 2.08 1r3mB1 VAL 116 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.64 1r3mB1 VAL 116 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.80 1r3mB1 PRO 117 HA -0.34 0.20 0.57 -0.51 4.44 4.35 1r3mB1 PRO 117 HB2 -1.80 -0.00 -0.01 -0.04 2.28 0.43 1r3mB1 PRO 117 HB3 -0.95 0.02 -0.01 -0.04 2.02 1.04 1r3mB1 PRO 117 HG2 -0.33 -0.03 -0.15 -0.04 2.03 1.49 1r3mB1 PRO 117 HG3 -0.29 0.10 -0.06 -0.04 2.03 1.74 1r3mB1 PRO 117 HD2 -0.22 0.06 0.15 -0.04 3.68 3.64 1r3mB1 PRO 117 HD3 -0.18 0.15 0.23 -0.04 3.65 3.81 1r3mB1 VAL 118 H -0.23 0.81 0.42 -0.55 8.24 8.69 1r3mB1 VAL 118 HA -0.10 0.23 0.84 -0.75 4.13 4.35 1r3mB1 VAL 118 HB -0.41 -0.05 -0.02 -0.04 2.12 1.60 1r3mB1 VAL 118 HG13 -0.10 0.00 -0.27 -0.04 0.97 0.55 1r3mB1 VAL 118 HG23 -0.14 -0.01 -0.33 -0.04 0.95 0.43 1r3mB1 HIS 119 H -0.02 0.32 0.28 -0.55 8.41 8.45 1r3mB1 HIS 119 HA 0.28 0.21 0.68 -0.75 4.63 5.05 1r3mB1 HIS 119 HB2 0.05 -0.16 -0.02 -0.04 3.26 3.09 1r3mB1 HIS 119 HB3 0.09 0.09 -0.04 -0.04 3.20 3.29 1r3mB1 HIS 119 HD2 0.03 -0.07 -0.16 -0.04 6.97 6.73 1r3mB1 HIS 119 HE1 0.06 -0.01 0.00 -0.04 7.75 7.76 1r3mB1 PHE 120 H 0.23 0.27 0.12 -0.55 8.34 8.42 1r3mB1 PHE 120 HA 0.07 0.10 0.89 -0.75 4.62 4.92 1r3mB1 PHE 120 HB2 -1.21 0.05 0.07 -0.04 3.15 2.02 1r3mB1 PHE 120 HB3 -0.45 0.02 0.14 -0.04 3.06 2.73 1r3mB1 PHE 120 HD2 -0.09 -0.00 -0.21 -0.04 7.28 6.94 1r3mB1 PHE 120 HE2 0.01 -0.07 -0.24 -0.04 7.38 7.03 1r3mB1 PHE 120 HZ 0.01 -0.03 -0.16 -0.04 7.32 7.10 1r3mB1 ASP 121 H -0.30 0.58 0.37 -0.55 8.40 8.50 1r3mB1 ASP 121 HA 0.01 0.14 0.71 -0.75 4.63 4.74 1r3mB1 ASP 121 HB2 -0.06 -0.07 -0.18 -0.04 2.71 2.36 1r3mB1 ASP 121 HB3 -0.11 0.05 -0.10 -0.04 2.70 2.50 1r3mB1 ALA 122 H -0.39 0.50 0.30 -0.55 8.40 8.26 1r3mB1 ALA 122 HA 0.16 0.09 0.29 -0.75 4.34 4.12 1r3mB1 ALA 122 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1r3mB1 SER 123 H 0.10 0.31 0.16 -0.55 8.46 8.49 1r3mB1 SER 123 HA 0.07 0.28 0.87 -0.75 4.49 4.95 1r3mB1 SER 123 HB2 0.15 0.00 0.01 -0.04 3.95 4.06 1r3mB1 SER 123 HB3 0.29 -0.01 -0.05 -0.04 3.93 4.12 1r3mB1 VAL 124 H 0.10 0.50 -0.04 -0.55 8.24 8.25 1r3mB1 VAL 124 HA 0.04 0.24 0.59 -0.75 4.13 4.25 1r3mB1 VAL 124 HB -0.01 0.06 -0.15 -0.04 2.12 1.98 1r3mB1 VAL 124 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.67 1r3mB1 VAL 124 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.85