============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 3 1.000 6.838 110.628 118.856 -99.200 -91.000 TRP 6 1.040 4.309 112.777 113.450 -99.200 -91.000 TRP6 6 1.020 6.077 114.349 113.205 -99.200 -91.000 PHE 7 1.000 10.159 111.545 113.270 -99.200 -91.000 HIS 8 0.900 8.578 108.016 105.692 -99.200 -91.000 HIS 14 0.900 22.129 111.712 99.385 -99.200 -91.000 PHE 27 1.000 1.677 110.232 96.136 -99.200 -91.000 PHE 28 1.000 3.950 115.115 102.176 -99.200 -91.000 PHE 40 1.000 11.281 117.107 112.493 -99.200 -91.000 HIS 46 0.900 10.133 119.123 93.093 -99.200 -91.000 HIS 52 0.900 16.084 116.075 99.392 -99.200 -91.000 PHE 53 1.000 10.617 122.273 98.695 -99.200 -91.000 TYR 63 0.840 5.951 124.212 113.067 -99.200 -91.000 PHE 64 1.000 9.894 131.029 108.210 -99.200 -91.000 TRP 66 1.040 8.671 128.363 99.168 -99.200 -91.000 TRP6 66 1.020 10.749 128.722 98.067 -99.200 -91.000 PHE 70 1.000 1.212 127.983 106.569 -99.200 -91.000 TYR 79 0.840 -0.025 128.376 101.861 -99.200 -91.000 TYR 80 0.840 3.900 125.583 101.010 -99.200 -91.000 PHE 92 1.000 -1.231 122.389 93.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1pA1 ILE 55 HA 0.03 -0.05 0.21 -0.75 4.18 3.61 1r1pA1 ILE 55 HB 0.03 -0.03 -0.05 -0.04 1.89 1.80 1r1pA1 ILE 55 HG12 -0.01 0.02 0.05 -0.04 1.49 1.51 1r1pA1 ILE 55 HG13 -0.00 0.00 0.01 -0.04 1.21 1.18 1r1pA1 ILE 55 HG23 0.03 -0.02 0.07 -0.04 0.93 0.98 1r1pA1 ILE 55 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1r1pA1 GLU 56 H 0.07 0.01 0.08 -0.55 8.60 8.21 1r1pA1 GLU 56 HA 0.20 0.11 -0.05 -0.75 4.29 3.80 1r1pA1 GLU 56 HB2 0.09 0.00 0.11 -0.04 2.09 2.26 1r1pA1 GLU 56 HB3 0.14 -0.02 -0.18 -0.04 1.99 1.90 1r1pA1 GLU 56 HG2 0.12 0.03 0.04 -0.04 2.34 2.49 1r1pA1 GLU 56 HG3 0.09 0.00 -0.00 -0.04 2.34 2.39 1r1pA1 PHE 57 H 0.46 -0.00 0.06 -0.55 8.34 8.30 1r1pA1 PHE 57 HA 0.49 -0.02 0.21 -0.75 4.62 4.54 1r1pA1 PHE 57 HB2 0.21 -0.03 0.24 -0.04 3.15 3.53 1r1pA1 PHE 57 HB3 0.12 0.15 0.05 -0.04 3.06 3.35 1r1pA1 PHE 57 HD2 0.34 -0.01 0.04 -0.04 7.28 7.61 1r1pA1 PHE 57 HE2 0.23 -0.01 0.02 -0.04 7.38 7.57 1r1pA1 PHE 57 HZ 0.19 -0.01 0.02 -0.04 7.32 7.48 1r1pA1 PRO 58 HA -1.40 -0.04 0.16 -0.51 4.44 2.65 1r1pA1 PRO 58 HB2 -0.39 0.10 0.06 -0.04 2.28 2.01 1r1pA1 PRO 58 HB3 -0.48 -0.05 0.12 -0.04 2.02 1.57 1r1pA1 PRO 58 HG2 -0.11 0.24 0.07 -0.04 2.03 2.18 1r1pA1 PRO 58 HG3 -0.09 -0.02 0.06 -0.04 2.03 1.93 1r1pA1 PRO 58 HD2 0.15 0.23 -0.35 -0.04 3.68 3.67 1r1pA1 PRO 58 HD3 0.15 0.02 0.09 -0.04 3.65 3.86 1r1pA1 GLU 59 H -0.18 0.93 -0.38 -0.55 8.60 8.43 1r1pA1 GLU 59 HA -0.44 0.21 -0.02 -0.75 4.29 3.29 1r1pA1 GLU 59 HB2 -0.08 0.04 0.14 -0.04 2.09 2.14 1r1pA1 GLU 59 HB3 -0.17 -0.06 0.14 -0.04 1.99 1.85 1r1pA1 GLU 59 HG2 -0.23 -0.19 0.18 -0.04 2.34 2.06 1r1pA1 GLU 59 HG3 -0.11 0.37 0.16 -0.04 2.34 2.71 1r1pA1 TRP 60 H -0.57 0.02 -0.07 -0.55 7.97 6.79 1r1pA1 TRP 60 HA 0.02 0.20 0.78 -0.75 4.62 4.87 1r1pA1 TRP 60 HB2 0.09 -0.02 0.08 -0.04 3.23 3.35 1r1pA1 TRP 60 HB3 0.05 0.01 0.04 -0.04 3.23 3.29 1r1pA1 TRP 60 HD1 0.10 -0.02 -0.05 -0.04 7.22 7.20 1r1pA1 TRP 60 HE1 0.38 -0.03 -0.04 -0.04 10.20 10.47 1r1pA1 TRP 60 HE3 0.16 0.03 -0.40 -0.04 7.59 7.34 1r1pA1 TRP 60 HZ2 0.26 0.01 -0.05 -0.04 7.44 7.62 1r1pA1 TRP 60 HZ3 -0.30 -0.02 -0.13 -0.04 7.13 6.63 1r1pA1 TRP 60 HH2 -0.45 0.01 -0.08 -0.04 7.19 6.64 1r1pA1 PHE 61 H -0.75 0.22 0.11 -0.55 8.34 7.36 1r1pA1 PHE 61 HA 0.11 0.30 0.61 -0.75 4.62 4.89 1r1pA1 PHE 61 HB2 0.09 0.01 -0.09 -0.04 3.15 3.12 1r1pA1 PHE 61 HB3 -0.45 -0.05 -0.12 -0.04 3.06 2.40 1r1pA1 PHE 61 HD2 -1.23 -0.09 -0.13 -0.04 7.28 5.80 1r1pA1 PHE 61 HE2 -0.34 -0.05 -0.02 -0.04 7.38 6.93 1r1pA1 PHE 61 HZ -0.12 0.00 -0.00 -0.04 7.32 7.16 1r1pA1 HIS 62 H 0.27 0.48 0.22 -0.55 8.41 8.84 1r1pA1 HIS 62 HA -0.25 0.18 0.79 -0.75 4.63 4.60 1r1pA1 HIS 62 HB2 0.01 -0.04 0.17 -0.04 3.26 3.36 1r1pA1 HIS 62 HB3 -0.06 0.02 0.02 -0.04 3.20 3.13 1r1pA1 HIS 62 HD2 -0.04 -0.02 -0.04 -0.04 6.97 6.83 1r1pA1 HIS 62 HE1 -0.05 0.05 -0.01 -0.04 7.75 7.69 1r1pA1 GLU 63 H -0.52 0.25 0.07 -0.55 8.60 7.85 1r1pA1 GLU 63 HA -0.09 -0.01 0.36 -0.75 4.29 3.80 1r1pA1 GLU 63 HB2 -0.13 -0.04 0.10 -0.04 2.09 1.98 1r1pA1 GLU 63 HB3 -0.88 0.07 0.07 -0.04 1.99 1.21 1r1pA1 GLU 63 HG2 -0.33 -0.00 0.09 -0.04 2.34 2.06 1r1pA1 GLU 63 HG3 -0.17 -0.00 -0.14 -0.04 2.34 1.99 1r1pA1 GLY 64 H 0.03 0.12 0.16 -0.55 8.43 8.19 1r1pA1 GLY 64 HA2 0.00 0.01 0.29 -0.51 4.01 3.80 1r1pA1 GLY 64 HA3 -0.02 0.10 0.33 -0.51 4.01 3.90 1r1pA1 LEU 65 H 0.03 0.29 -0.43 -0.55 8.37 7.71 1r1pA1 LEU 65 HA 0.01 0.03 0.48 -0.75 4.35 4.12 1r1pA1 LEU 65 HB2 0.06 0.11 -0.09 -0.04 1.64 1.68 1r1pA1 LEU 65 HB3 0.05 -0.00 0.03 -0.04 1.64 1.67 1r1pA1 LEU 65 HG 0.01 -0.01 -0.15 -0.04 1.64 1.45 1r1pA1 LEU 65 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 1r1pA1 LEU 65 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.66 1r1pA1 SER 66 H 0.01 0.12 0.19 -0.55 8.46 8.23 1r1pA1 SER 66 HA -0.03 0.15 0.55 -0.75 4.49 4.41 1r1pA1 SER 66 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 1r1pA1 SER 66 HB3 0.01 0.19 0.14 -0.04 3.93 4.23 1r1pA1 ARG 67 H -0.14 0.15 0.16 -0.55 8.46 8.08 1r1pA1 ARG 67 HA -0.16 0.15 0.43 -0.75 4.34 4.00 1r1pA1 ARG 67 HB2 -0.34 0.02 0.10 -0.04 1.90 1.63 1r1pA1 ARG 67 HB3 -0.49 -0.04 0.14 -0.04 1.80 1.37 1r1pA1 ARG 67 HG2 -0.76 0.02 -0.33 -0.04 1.67 0.55 1r1pA1 ARG 67 HG3 -1.26 0.03 -0.06 -0.04 1.67 0.34 1r1pA1 ARG 67 HD2 -0.43 -0.01 -0.02 -0.04 3.22 2.73 1r1pA1 ARG 67 HD3 -0.59 -0.01 -0.03 -0.04 3.22 2.55 1r1pA1 HIS 68 H -0.15 0.09 -0.10 -0.55 8.41 7.70 1r1pA1 HIS 68 HA 0.04 0.15 0.47 -0.75 4.63 4.53 1r1pA1 HIS 68 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 1r1pA1 HIS 68 HB3 0.01 0.09 0.04 -0.04 3.20 3.29 1r1pA1 HIS 68 HD2 0.02 0.05 -0.03 -0.04 6.97 6.96 1r1pA1 HIS 68 HE1 -0.04 0.04 0.00 -0.04 7.75 7.70 1r1pA1 GLN 69 H 0.05 -0.00 -0.29 -0.55 8.47 7.69 1r1pA1 GLN 69 HA 0.05 0.12 0.51 -0.75 4.36 4.29 1r1pA1 GLN 69 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 1r1pA1 GLN 69 HB3 0.03 0.09 -0.00 -0.04 2.02 2.09 1r1pA1 GLN 69 HG2 0.03 0.09 0.02 -0.04 2.40 2.50 1r1pA1 GLN 69 HG3 0.05 -0.12 0.02 -0.04 2.39 2.29 1r1pA1 GLN 69 HE21 0.01 0.08 0.03 -0.04 6.97 7.05 1r1pA1 GLN 69 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1r1pA1 ALA 70 H 0.03 0.39 -0.40 -0.55 8.40 7.87 1r1pA1 ALA 70 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1r1pA1 ALA 70 HB3 0.06 0.05 -0.01 -0.04 1.41 1.46 1r1pA1 GLU 71 H 0.11 0.31 -0.28 -0.55 8.60 8.19 1r1pA1 GLU 71 HA 0.08 0.01 0.23 -0.75 4.29 3.86 1r1pA1 GLU 71 HB2 0.14 0.12 0.14 -0.04 2.09 2.45 1r1pA1 GLU 71 HB3 0.11 -0.01 0.01 -0.04 1.99 2.05 1r1pA1 GLU 71 HG2 0.19 -0.01 -0.06 -0.04 2.34 2.42 1r1pA1 GLU 71 HG3 0.27 0.22 0.04 -0.04 2.34 2.82 1r1pA1 ASN 72 H 0.07 0.49 -0.21 -0.55 8.53 8.33 1r1pA1 ASN 72 HA 0.04 0.01 0.30 -0.75 4.76 4.35 1r1pA1 ASN 72 HB2 0.04 0.11 0.17 -0.04 2.88 3.16 1r1pA1 ASN 72 HB3 0.03 -0.02 0.00 -0.04 2.79 2.76 1r1pA1 ASN 72 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 1r1pA1 ASN 72 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.68 1r1pA1 LEU 73 H 0.03 0.49 -0.20 -0.55 8.37 8.13 1r1pA1 LEU 73 HA 0.01 0.03 0.31 -0.75 4.35 3.95 1r1pA1 LEU 73 HB2 -0.01 0.06 0.07 -0.04 1.64 1.73 1r1pA1 LEU 73 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.55 1r1pA1 LEU 73 HG 0.02 0.16 0.02 -0.04 1.64 1.79 1r1pA1 LEU 73 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1r1pA1 LEU 73 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 1r1pA1 LEU 74 H 0.03 0.53 -0.20 -0.55 8.37 8.19 1r1pA1 LEU 74 HA 0.03 0.05 0.21 -0.75 4.35 3.88 1r1pA1 LEU 74 HB2 0.06 0.04 -0.06 -0.04 1.64 1.63 1r1pA1 LEU 74 HB3 0.08 -0.03 -0.17 -0.04 1.64 1.48 1r1pA1 LEU 74 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 1r1pA1 LEU 74 HD13 0.09 -0.05 -0.31 -0.04 0.93 0.62 1r1pA1 LEU 74 HD23 0.10 0.02 -0.37 -0.04 0.89 0.60 1r1pA1 MET 75 H 0.03 0.60 -0.16 -0.55 8.47 8.39 1r1pA1 MET 75 HA 0.03 0.06 0.57 -0.75 4.52 4.43 1r1pA1 MET 75 HB2 0.02 0.12 0.04 -0.04 2.15 2.30 1r1pA1 MET 75 HB3 0.02 -0.05 -0.01 -0.04 2.03 1.95 1r1pA1 MET 75 HG2 0.04 0.16 -0.02 -0.04 2.63 2.77 1r1pA1 MET 75 HG3 0.03 -0.09 -0.05 -0.04 2.56 2.42 1r1pA1 MET 75 HE3 0.03 0.03 -0.03 -0.04 2.10 2.08 1r1pA1 GLY 76 H 0.00 0.34 -0.47 -0.55 8.43 7.75 1r1pA1 GLY 76 HA2 -0.01 0.03 0.58 -0.51 4.01 4.10 1r1pA1 GLY 76 HA3 -0.02 -0.03 0.29 -0.51 4.01 3.75 1r1pA1 LYS 77 H -0.01 0.57 -0.48 -0.55 8.42 7.95 1r1pA1 LYS 77 HA -0.17 0.08 0.81 -0.75 4.32 4.28 1r1pA1 LYS 77 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 1r1pA1 LYS 77 HB3 -0.39 -0.10 0.13 -0.04 1.79 1.39 1r1pA1 LYS 77 HG2 -0.08 0.06 -0.31 -0.04 1.46 1.08 1r1pA1 LYS 77 HG3 -0.06 -0.07 -0.10 -0.04 1.46 1.19 1r1pA1 LYS 77 HD2 -0.35 -0.06 0.00 -0.04 1.69 1.24 1r1pA1 LYS 77 HD3 -0.34 0.02 0.05 -0.04 1.68 1.37 1r1pA1 LYS 77 HE2 -0.10 0.07 -0.05 -0.04 2.99 2.86 1r1pA1 LYS 77 HE3 -0.07 0.00 -0.09 -0.04 2.99 2.80 1r1pA1 ASP 78 H -0.22 0.05 0.12 -0.55 8.40 7.79 1r1pA1 ASP 78 HA 0.05 0.14 0.59 -0.75 4.63 4.65 1r1pA1 ASP 78 HB2 0.15 -0.01 0.06 -0.04 2.71 2.87 1r1pA1 ASP 78 HB3 0.15 0.00 0.07 -0.04 2.70 2.88 1r1pA1 ILE 79 H 0.10 0.06 0.10 -0.55 8.25 7.96 1r1pA1 ILE 79 HA 0.10 0.13 0.17 -0.75 4.18 3.83 1r1pA1 ILE 79 HB 0.05 0.03 -0.05 -0.04 1.89 1.87 1r1pA1 ILE 79 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.35 1r1pA1 ILE 79 HG13 -0.05 0.15 0.06 -0.04 1.21 1.33 1r1pA1 ILE 79 HG23 0.05 -0.01 0.03 -0.04 0.93 0.96 1r1pA1 ILE 79 HD13 -0.03 -0.04 0.01 -0.04 0.88 0.78 1r1pA1 GLY 80 H 0.04 0.69 0.28 -0.55 8.43 8.90 1r1pA1 GLY 80 HA2 -0.01 -0.09 0.31 -0.51 4.01 3.72 1r1pA1 GLY 80 HA3 0.00 0.21 0.56 -0.51 4.01 4.27 1r1pA1 PHE 81 H 0.35 0.42 -0.38 -0.55 8.34 8.18 1r1pA1 PHE 81 HA 0.17 0.33 0.79 -0.75 4.62 5.15 1r1pA1 PHE 81 HB2 0.05 0.20 0.10 -0.04 3.15 3.45 1r1pA1 PHE 81 HB3 0.02 -0.06 0.07 -0.04 3.06 3.05 1r1pA1 PHE 81 HD2 0.02 0.13 -0.04 -0.04 7.28 7.35 1r1pA1 PHE 81 HE2 0.03 -0.06 -0.04 -0.04 7.38 7.26 1r1pA1 PHE 81 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 1r1pA1 PHE 82 H 0.01 0.27 0.30 -0.55 8.34 8.36 1r1pA1 PHE 82 HA 0.09 0.19 1.00 -0.75 4.62 5.14 1r1pA1 PHE 82 HB2 0.07 0.05 0.03 -0.04 3.15 3.26 1r1pA1 PHE 82 HB3 0.04 0.08 -0.36 -0.04 3.06 2.78 1r1pA1 PHE 82 HD2 0.02 0.07 -0.13 -0.04 7.28 7.20 1r1pA1 PHE 82 HE2 0.03 -0.05 -0.23 -0.04 7.38 7.08 1r1pA1 PHE 82 HZ 0.03 -0.05 -0.13 -0.04 7.32 7.13 1r1pA1 ILE 83 H 0.24 0.58 0.33 -0.55 8.25 8.85 1r1pA1 ILE 83 HA -0.07 0.16 0.82 -0.75 4.18 4.33 1r1pA1 ILE 83 HB -0.01 -0.07 0.07 -0.04 1.89 1.83 1r1pA1 ILE 83 HG12 -0.55 0.07 -0.03 -0.04 1.49 0.93 1r1pA1 ILE 83 HG13 -0.11 -0.00 -0.53 -0.04 1.21 0.53 1r1pA1 ILE 83 HG23 -0.29 -0.02 -0.24 -0.04 0.93 0.33 1r1pA1 ILE 83 HD13 -0.21 0.00 -0.08 -0.04 0.88 0.55 1r1pA1 ILE 84 H 0.26 0.25 0.17 -0.55 8.25 8.38 1r1pA1 ILE 84 HA 0.31 0.28 1.07 -0.75 4.18 5.09 1r1pA1 ILE 84 HB 0.46 0.16 0.26 -0.04 1.89 2.73 1r1pA1 ILE 84 HG12 0.30 0.01 -0.01 -0.04 1.49 1.76 1r1pA1 ILE 84 HG13 0.56 -0.04 -0.13 -0.04 1.21 1.56 1r1pA1 ILE 84 HG23 0.47 -0.02 -0.07 -0.04 0.93 1.26 1r1pA1 ILE 84 HD13 0.30 0.00 -0.04 -0.04 0.88 1.10 1r1pA1 ARG 85 H 0.29 0.67 0.36 -0.55 8.46 9.22 1r1pA1 ARG 85 HA 0.37 0.06 0.71 -0.75 4.34 4.73 1r1pA1 ARG 85 HB2 0.10 0.17 0.00 -0.04 1.90 2.13 1r1pA1 ARG 85 HB3 0.12 0.02 -0.14 -0.04 1.80 1.77 1r1pA1 ARG 85 HG2 0.14 0.06 -0.09 -0.04 1.67 1.73 1r1pA1 ARG 85 HG3 0.05 -0.09 -0.31 -0.04 1.67 1.28 1r1pA1 ARG 85 HD2 0.01 0.09 -0.38 -0.04 3.22 2.90 1r1pA1 ARG 85 HD3 0.05 0.01 -0.23 -0.04 3.22 3.00 1r1pA1 ALA 86 H 0.11 0.15 0.13 -0.55 8.40 8.25 1r1pA1 ALA 86 HA -0.86 0.16 0.80 -0.75 4.34 3.68 1r1pA1 ALA 86 HB3 -0.39 -0.00 0.08 -0.04 1.41 1.05 1r1pA1 SER 87 H -0.26 0.70 0.27 -0.55 8.46 8.62 1r1pA1 SER 87 HA -0.08 -0.04 0.22 -0.75 4.49 3.83 1r1pA1 SER 87 HB2 -0.08 0.03 -0.11 -0.04 3.95 3.75 1r1pA1 SER 87 HB3 -0.11 0.27 0.03 -0.04 3.93 4.08 1r1pA1 GLN 88 H -0.07 0.02 0.17 -0.55 8.47 8.04 1r1pA1 GLN 88 HA -0.05 0.24 0.80 -0.75 4.36 4.59 1r1pA1 GLN 88 HB2 -0.05 -0.14 0.11 -0.04 2.15 2.04 1r1pA1 GLN 88 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 1r1pA1 GLN 88 HG2 -0.03 0.06 -0.06 -0.04 2.40 2.33 1r1pA1 GLN 88 HG3 -0.04 0.10 -0.08 -0.04 2.39 2.34 1r1pA1 GLN 88 HE21 -0.00 0.02 -0.15 -0.04 6.97 6.79 1r1pA1 GLN 88 HE22 -0.01 0.02 -0.23 -0.04 7.69 7.43 1r1pA1 SER 89 H -0.07 -0.03 0.07 -0.55 8.46 7.89 1r1pA1 SER 89 HA -0.04 0.15 0.60 -0.75 4.49 4.45 1r1pA1 SER 89 HB2 -0.04 0.07 0.06 -0.04 3.95 3.99 1r1pA1 SER 89 HB3 -0.06 -0.07 0.11 -0.04 3.93 3.87 1r1pA1 SER 90 H -0.06 -0.03 -0.55 -0.55 8.46 7.27 1r1pA1 SER 90 HA -0.04 0.28 0.80 -0.75 4.49 4.78 1r1pA1 SER 90 HB2 -0.05 -0.11 0.05 -0.04 3.95 3.79 1r1pA1 SER 90 HB3 -0.04 0.06 -0.01 -0.04 3.93 3.90 1r1pA1 PRO 91 HA -0.08 0.12 0.46 -0.51 4.44 4.43 1r1pA1 PRO 91 HB2 -0.03 0.00 0.04 -0.04 2.28 2.26 1r1pA1 PRO 91 HB3 -0.03 0.01 0.05 -0.04 2.02 2.00 1r1pA1 PRO 91 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 1r1pA1 PRO 91 HG3 -0.04 0.10 0.02 -0.04 2.03 2.08 1r1pA1 PRO 91 HD2 -0.03 0.09 0.05 -0.04 3.68 3.75 1r1pA1 PRO 91 HD3 -0.04 0.24 -0.56 -0.04 3.65 3.26 1r1pA1 GLY 92 H -0.11 0.15 0.23 -0.55 8.43 8.15 1r1pA1 GLY 92 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.78 1r1pA1 GLY 92 HA3 -0.02 0.15 0.72 -0.51 4.01 4.35 1r1pA1 ASP 93 H -0.09 0.59 -0.07 -0.55 8.40 8.29 1r1pA1 ASP 93 HA 0.02 0.17 0.95 -0.75 4.63 5.02 1r1pA1 ASP 93 HB2 -0.06 0.11 0.12 -0.04 2.71 2.84 1r1pA1 ASP 93 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1r1pA1 PHE 94 H 0.22 0.25 0.23 -0.55 8.34 8.49 1r1pA1 PHE 94 HA 0.03 0.19 1.03 -0.75 4.62 5.12 1r1pA1 PHE 94 HB2 0.09 0.00 0.14 -0.04 3.15 3.34 1r1pA1 PHE 94 HB3 0.12 0.03 0.04 -0.04 3.06 3.20 1r1pA1 PHE 94 HD2 0.08 0.03 -0.19 -0.04 7.28 7.16 1r1pA1 PHE 94 HE2 -0.37 -0.00 -0.13 -0.04 7.38 6.83 1r1pA1 PHE 94 HZ -0.41 -0.00 -0.07 -0.04 7.32 6.79 1r1pA1 SER 95 H 0.17 0.80 0.41 -0.55 8.46 9.29 1r1pA1 SER 95 HA 0.12 0.25 1.08 -0.75 4.49 5.19 1r1pA1 SER 95 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 1r1pA1 SER 95 HB3 0.10 0.02 -0.04 -0.04 3.93 3.97 1r1pA1 ILE 96 H 0.19 0.74 0.34 -0.55 8.25 8.97 1r1pA1 ILE 96 HA 0.24 0.27 1.17 -0.75 4.18 5.11 1r1pA1 ILE 96 HB 0.11 -0.05 0.10 -0.04 1.89 2.00 1r1pA1 ILE 96 HG12 0.18 0.03 -0.14 -0.04 1.49 1.53 1r1pA1 ILE 96 HG13 0.14 -0.08 -0.31 -0.04 1.21 0.91 1r1pA1 ILE 96 HG23 0.08 0.01 -0.20 -0.04 0.93 0.79 1r1pA1 ILE 96 HD13 -0.02 0.00 -0.13 -0.04 0.88 0.69 1r1pA1 SER 97 H 0.23 0.65 0.32 -0.55 8.46 9.12 1r1pA1 SER 97 HA 0.12 0.25 0.97 -0.75 4.49 5.07 1r1pA1 SER 97 HB2 0.14 -0.02 0.07 -0.04 3.95 4.11 1r1pA1 SER 97 HB3 0.09 0.01 -0.11 -0.04 3.93 3.88 1r1pA1 VAL 98 H 0.09 0.63 0.30 -0.55 8.24 8.71 1r1pA1 VAL 98 HA 0.23 0.32 1.06 -0.75 4.13 4.98 1r1pA1 VAL 98 HB 0.46 -0.10 -0.07 -0.04 2.12 2.37 1r1pA1 VAL 98 HG13 0.03 0.06 -0.26 -0.04 0.97 0.75 1r1pA1 VAL 98 HG23 0.11 0.00 -0.40 -0.04 0.95 0.62 1r1pA1 ARG 99 H 0.18 0.73 0.19 -0.55 8.46 9.01 1r1pA1 ARG 99 HA 0.14 0.02 0.54 -0.75 4.34 4.30 1r1pA1 ARG 99 HB2 0.14 -0.01 -0.02 -0.04 1.90 1.97 1r1pA1 ARG 99 HB3 0.17 -0.10 0.08 -0.04 1.80 1.91 1r1pA1 ARG 99 HG2 0.10 0.19 -0.45 -0.04 1.67 1.46 1r1pA1 ARG 99 HG3 0.10 -0.08 -0.38 -0.04 1.67 1.27 1r1pA1 ARG 99 HD2 0.09 0.13 -0.06 -0.04 3.22 3.33 1r1pA1 ARG 99 HD3 0.08 -0.19 -0.32 -0.04 3.22 2.75 1r1pA1 HIS 100 H 0.24 0.68 0.45 -0.55 8.41 9.23 1r1pA1 HIS 100 HA 0.05 0.09 0.71 -0.75 4.63 4.72 1r1pA1 HIS 100 HB2 0.03 0.03 0.00 -0.04 3.26 3.28 1r1pA1 HIS 100 HB3 0.03 -0.16 0.13 -0.04 3.20 3.16 1r1pA1 HIS 100 HD2 0.05 -0.05 -0.05 -0.04 6.97 6.88 1r1pA1 HIS 100 HE1 0.36 0.03 -0.15 -0.04 7.75 7.94 1r1pA1 GLU 101 H 0.12 0.09 0.13 -0.55 8.60 8.39 1r1pA1 GLU 101 HA 0.05 0.10 0.37 -0.75 4.29 4.06 1r1pA1 GLU 101 HB2 0.04 0.01 0.14 -0.04 2.09 2.23 1r1pA1 GLU 101 HB3 0.06 -0.08 0.11 -0.04 1.99 2.03 1r1pA1 GLU 101 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.27 1r1pA1 GLU 101 HG3 0.03 0.07 -0.27 -0.04 2.34 2.13 1r1pA1 ASP 102 H 0.07 -0.07 -0.08 -0.55 8.40 7.77 1r1pA1 ASP 102 HA 0.04 0.26 0.88 -0.75 4.63 5.05 1r1pA1 ASP 102 HB2 0.03 -0.06 -0.02 -0.04 2.71 2.62 1r1pA1 ASP 102 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 1r1pA1 ASP 103 H 0.08 0.03 -0.12 -0.55 8.40 7.84 1r1pA1 ASP 103 HA 0.04 0.22 0.59 -0.75 4.63 4.73 1r1pA1 ASP 103 HB2 0.01 -0.03 0.14 -0.04 2.71 2.78 1r1pA1 ASP 103 HB3 0.01 0.13 -0.23 -0.04 2.70 2.57 1r1pA1 VAL 104 H 0.01 0.24 0.15 -0.55 8.24 8.08 1r1pA1 VAL 104 HA 0.06 0.25 0.88 -0.75 4.13 4.57 1r1pA1 VAL 104 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 1r1pA1 VAL 104 HG13 -0.09 -0.00 -0.34 -0.04 0.97 0.49 1r1pA1 VAL 104 HG23 0.06 0.03 -0.27 -0.04 0.95 0.73 1r1pA1 GLN 105 H -0.04 0.62 0.26 -0.55 8.47 8.77 1r1pA1 GLN 105 HA -0.35 0.12 0.79 -0.75 4.36 4.17 1r1pA1 GLN 105 HB2 -0.60 0.04 0.00 -0.04 2.15 1.55 1r1pA1 GLN 105 HB3 -0.41 0.02 0.06 -0.04 2.02 1.65 1r1pA1 GLN 105 HG2 -0.22 0.11 -0.16 -0.04 2.40 2.10 1r1pA1 GLN 105 HG3 -0.35 -0.10 -0.47 -0.04 2.39 1.42 1r1pA1 GLN 105 HE21 -0.18 0.00 -0.07 -0.04 6.97 6.68 1r1pA1 GLN 105 HE22 -0.27 -0.07 -0.15 -0.04 7.69 7.16 1r1pA1 HIS 106 H -0.26 0.22 0.20 -0.55 8.41 8.03 1r1pA1 HIS 106 HA 0.07 0.30 0.93 -0.75 4.63 5.17 1r1pA1 HIS 106 HB2 -0.11 -0.01 0.05 -0.04 3.26 3.15 1r1pA1 HIS 106 HB3 -0.04 0.01 -0.07 -0.04 3.20 3.06 1r1pA1 HIS 106 HD2 -0.07 0.02 -0.02 -0.04 6.97 6.86 1r1pA1 HIS 106 HE1 -0.02 0.08 -0.10 -0.04 7.75 7.66 1r1pA1 PHE 107 H 0.33 0.78 0.40 -0.55 8.34 9.30 1r1pA1 PHE 107 HA -0.10 0.14 0.89 -0.75 4.62 4.80 1r1pA1 PHE 107 HB2 -0.06 -0.04 0.13 -0.04 3.15 3.15 1r1pA1 PHE 107 HB3 -0.19 0.06 0.01 -0.04 3.06 2.89 1r1pA1 PHE 107 HD2 -0.17 0.11 -0.04 -0.04 7.28 7.14 1r1pA1 PHE 107 HE2 0.30 0.04 -0.10 -0.04 7.38 7.59 1r1pA1 PHE 107 HZ 0.27 -0.09 -0.23 -0.04 7.32 7.23 1r1pA1 LYS 108 H -0.06 0.20 0.18 -0.55 8.42 8.19 1r1pA1 LYS 108 HA 0.02 0.13 0.88 -0.75 4.32 4.60 1r1pA1 LYS 108 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.77 1r1pA1 LYS 108 HB3 -0.10 0.01 0.13 -0.04 1.79 1.79 1r1pA1 LYS 108 HG2 -0.07 0.11 -0.35 -0.04 1.46 1.11 1r1pA1 LYS 108 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 1r1pA1 LYS 108 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.54 1r1pA1 LYS 108 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 1r1pA1 LYS 108 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1r1pA1 LYS 108 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1r1pA1 VAL 109 H 0.06 0.55 0.29 -0.55 8.24 8.59 1r1pA1 VAL 109 HA -0.02 0.08 0.64 -0.75 4.13 4.07 1r1pA1 VAL 109 HB 0.17 -0.07 0.23 -0.04 2.12 2.40 1r1pA1 VAL 109 HG13 0.19 -0.00 -0.07 -0.04 0.97 1.04 1r1pA1 VAL 109 HG23 0.13 -0.01 -0.14 -0.04 0.95 0.89 1r1pA1 MET 110 H -0.27 0.60 0.47 -0.55 8.47 8.73 1r1pA1 MET 110 HA -0.30 0.08 0.80 -0.75 4.52 4.34 1r1pA1 MET 110 HB2 -1.83 -0.03 -0.05 -0.04 2.15 0.20 1r1pA1 MET 110 HB3 -1.09 -0.04 0.01 -0.04 2.03 0.87 1r1pA1 MET 110 HG2 -0.35 0.17 0.15 -0.04 2.63 2.56 1r1pA1 MET 110 HG3 -0.36 0.01 -0.04 -0.04 2.56 2.12 1r1pA1 MET 110 HE3 -0.11 -0.01 0.02 -0.04 2.10 1.96 1r1pA1 ARG 111 H -0.25 0.25 0.22 -0.55 8.46 8.12 1r1pA1 ARG 111 HA -0.10 0.38 0.98 -0.75 4.34 4.84 1r1pA1 ARG 111 HB2 -0.08 -0.05 -0.01 -0.04 1.90 1.71 1r1pA1 ARG 111 HB3 -0.13 0.05 0.03 -0.04 1.80 1.71 1r1pA1 ARG 111 HG2 -0.11 0.01 -0.35 -0.04 1.67 1.18 1r1pA1 ARG 111 HG3 -0.11 -0.01 -0.08 -0.04 1.67 1.43 1r1pA1 ARG 111 HD2 -0.27 0.20 -0.13 -0.04 3.22 2.98 1r1pA1 ARG 111 HD3 -0.21 -0.11 -0.14 -0.04 3.22 2.71 1r1pA1 ASP 112 H 0.05 0.30 0.15 -0.55 8.40 8.35 1r1pA1 ASP 112 HA 0.07 0.29 0.67 -0.75 4.63 4.91 1r1pA1 ASP 112 HB2 0.04 -0.08 0.19 -0.04 2.71 2.82 1r1pA1 ASP 112 HB3 0.17 0.13 -0.02 -0.04 2.70 2.94 1r1pA1 THR 113 H 0.02 0.19 0.15 -0.55 8.28 8.09 1r1pA1 THR 113 HA -0.01 0.15 0.28 -0.75 4.39 4.06 1r1pA1 THR 113 HB -0.00 0.05 0.12 -0.04 4.32 4.45 1r1pA1 THR 113 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1r1pA1 LYS 114 H -0.01 -0.03 -0.31 -0.55 8.42 7.52 1r1pA1 LYS 114 HA -0.01 0.21 0.71 -0.75 4.32 4.48 1r1pA1 LYS 114 HB2 -0.01 -0.08 0.01 -0.04 1.87 1.74 1r1pA1 LYS 114 HB3 -0.01 0.05 0.10 -0.04 1.79 1.89 1r1pA1 LYS 114 HG2 -0.01 0.06 0.00 -0.04 1.46 1.46 1r1pA1 LYS 114 HG3 -0.01 -0.04 -0.14 -0.04 1.46 1.22 1r1pA1 LYS 114 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.62 1r1pA1 LYS 114 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1r1pA1 LYS 114 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1r1pA1 LYS 114 HE3 -0.01 -0.13 0.01 -0.04 2.99 2.82 1r1pA1 GLY 115 H -0.04 0.43 -0.21 -0.55 8.43 8.07 1r1pA1 GLY 115 HA2 -0.11 0.06 0.30 -0.51 4.01 3.74 1r1pA1 GLY 115 HA3 -0.04 0.16 0.70 -0.51 4.01 4.32 1r1pA1 ASN 116 H -0.01 -0.14 -0.15 -0.55 8.53 7.68 1r1pA1 ASN 116 HA 0.11 0.25 0.55 -0.75 4.76 4.92 1r1pA1 ASN 116 HB2 0.06 -0.12 -0.04 -0.04 2.88 2.74 1r1pA1 ASN 116 HB3 0.08 -0.02 0.02 -0.04 2.79 2.83 1r1pA1 ASN 116 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.91 1r1pA1 ASN 116 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 1r1pA1 TYR 117 H 0.37 0.69 0.40 -0.55 8.29 9.20 1r1pA1 TYR 117 HA 0.11 0.37 0.97 -0.75 4.56 5.26 1r1pA1 TYR 117 HB2 0.18 -0.08 -0.09 -0.04 3.06 3.03 1r1pA1 TYR 117 HB3 0.10 -0.00 -0.09 -0.04 2.98 2.94 1r1pA1 TYR 117 HD2 0.03 0.06 -0.21 -0.04 7.15 6.98 1r1pA1 TYR 117 HE2 -0.05 0.12 -0.07 -0.04 6.85 6.81 1r1pA1 PHE 118 H 0.05 0.67 0.28 -0.55 8.34 8.80 1r1pA1 PHE 118 HA 0.28 0.09 0.59 -0.75 4.62 4.82 1r1pA1 PHE 118 HB2 0.10 -0.03 -0.17 -0.04 3.15 3.01 1r1pA1 PHE 118 HB3 0.04 0.04 -0.28 -0.04 3.06 2.82 1r1pA1 PHE 118 HD2 0.03 -0.01 -0.54 -0.04 7.28 6.73 1r1pA1 PHE 118 HE2 -0.00 -0.01 -0.36 -0.04 7.38 6.96 1r1pA1 PHE 118 HZ -0.00 0.01 -0.16 -0.04 7.32 7.13 1r1pA1 LEU 119 H 0.38 0.07 0.13 -0.55 8.37 8.40 1r1pA1 LEU 119 HA -0.17 0.25 0.96 -0.75 4.35 4.63 1r1pA1 LEU 119 HB2 -0.03 -0.06 0.10 -0.04 1.64 1.61 1r1pA1 LEU 119 HB3 -0.62 0.04 0.00 -0.04 1.64 1.03 1r1pA1 LEU 119 HG 0.08 -0.04 -0.11 -0.04 1.64 1.52 1r1pA1 LEU 119 HD13 -0.65 0.01 -0.05 -0.04 0.93 0.20 1r1pA1 LEU 119 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.62 1r1pA1 TRP 120 H 0.47 -0.04 0.05 -0.55 7.97 7.91 1r1pA1 TRP 120 HA 0.19 0.22 0.82 -0.75 4.62 5.09 1r1pA1 TRP 120 HB2 0.28 -0.09 0.21 -0.04 3.23 3.59 1r1pA1 TRP 120 HB3 0.17 0.03 0.14 -0.04 3.23 3.54 1r1pA1 TRP 120 HD1 0.06 -0.01 -0.01 -0.04 7.22 7.22 1r1pA1 TRP 120 HE1 -0.03 0.51 0.11 -0.04 10.20 10.75 1r1pA1 TRP 120 HE3 0.12 -0.00 0.06 -0.04 7.59 7.72 1r1pA1 TRP 120 HZ2 0.30 -0.00 0.10 -0.04 7.44 7.80 1r1pA1 TRP 120 HZ3 0.08 -0.01 0.03 -0.04 7.13 7.18 1r1pA1 TRP 120 HH2 0.07 -0.04 0.04 -0.04 7.19 7.22 1r1pA1 THR 121 H 0.39 -0.00 0.18 -0.55 8.28 8.30 1r1pA1 THR 121 HA 0.05 0.29 0.98 -0.75 4.39 4.95 1r1pA1 THR 121 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 1r1pA1 THR 121 HG23 0.13 0.01 -0.17 -0.04 1.22 1.15 1r1pA1 GLU 122 H 0.12 -0.04 0.15 -0.55 8.60 8.29 1r1pA1 GLU 122 HA -0.23 0.09 0.62 -0.75 4.29 4.02 1r1pA1 GLU 122 HB2 -0.15 -0.01 0.14 -0.04 2.09 2.03 1r1pA1 GLU 122 HB3 -0.35 -0.04 0.12 -0.04 1.99 1.69 1r1pA1 GLU 122 HG2 -0.92 -0.00 -0.03 -0.04 2.34 1.35 1r1pA1 GLU 122 HG3 -0.93 0.16 0.02 -0.04 2.34 1.54 1r1pA1 LYS 123 H -0.46 0.14 0.21 -0.55 8.42 7.76 1r1pA1 LYS 123 HA -0.15 0.31 0.84 -0.75 4.32 4.56 1r1pA1 LYS 123 HB2 -0.25 -0.03 0.04 -0.04 1.87 1.59 1r1pA1 LYS 123 HB3 -0.13 -0.05 -0.06 -0.04 1.79 1.50 1r1pA1 LYS 123 HG2 -0.41 0.02 -0.29 -0.04 1.46 0.75 1r1pA1 LYS 123 HG3 -0.39 0.18 -0.25 -0.04 1.46 0.95 1r1pA1 LYS 123 HD2 -0.25 -0.00 -0.07 -0.04 1.69 1.33 1r1pA1 LYS 123 HD3 -0.19 -0.09 -0.12 -0.04 1.68 1.24 1r1pA1 LYS 123 HE2 -1.20 0.01 -0.20 -0.04 2.99 1.56 1r1pA1 LYS 123 HE3 -0.61 0.07 -0.10 -0.04 2.99 2.32 1r1pA1 PHE 124 H 0.11 0.46 0.34 -0.55 8.34 8.69 1r1pA1 PHE 124 HA -0.01 0.17 0.79 -0.75 4.62 4.82 1r1pA1 PHE 124 HB2 0.06 0.03 0.03 -0.04 3.15 3.23 1r1pA1 PHE 124 HB3 -0.02 -0.13 0.05 -0.04 3.06 2.91 1r1pA1 PHE 124 HD2 -0.01 0.05 -0.10 -0.04 7.28 7.18 1r1pA1 PHE 124 HE2 -0.24 -0.01 -0.09 -0.04 7.38 6.99 1r1pA1 PHE 124 HZ -1.95 -0.02 -0.08 -0.04 7.32 5.23 1r1pA1 PRO 125 HA 0.17 0.18 0.59 -0.51 4.44 4.87 1r1pA1 PRO 125 HB2 0.06 0.05 0.06 -0.04 2.28 2.41 1r1pA1 PRO 125 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 1r1pA1 PRO 125 HG2 0.06 -0.02 -0.01 -0.04 2.03 2.02 1r1pA1 PRO 125 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 1r1pA1 PRO 125 HD2 0.21 0.06 0.23 -0.04 3.68 4.14 1r1pA1 PRO 125 HD3 0.09 0.21 0.18 -0.04 3.65 4.09 1r1pA1 SER 126 H 0.09 0.11 -0.06 -0.55 8.46 8.05 1r1pA1 SER 126 HA -0.25 0.29 0.53 -0.75 4.49 4.31 1r1pA1 SER 126 HB2 -0.23 -0.02 0.13 -0.04 3.95 3.79 1r1pA1 SER 126 HB3 -0.07 0.18 -0.08 -0.04 3.93 3.92 1r1pA1 LEU 127 H -0.94 0.26 0.12 -0.55 8.37 7.26 1r1pA1 LEU 127 HA -0.57 0.12 0.45 -0.75 4.35 3.60 1r1pA1 LEU 127 HB2 -0.77 0.08 0.09 -0.04 1.64 1.00 1r1pA1 LEU 127 HB3 -0.56 -0.00 0.09 -0.04 1.64 1.13 1r1pA1 LEU 127 HG -0.22 -0.01 -0.16 -0.04 1.64 1.20 1r1pA1 LEU 127 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 1r1pA1 LEU 127 HD23 -0.31 0.02 -0.05 -0.04 0.89 0.51 1r1pA1 ASN 128 H -0.33 0.10 -0.13 -0.55 8.53 7.62 1r1pA1 ASN 128 HA -0.18 0.13 0.30 -0.75 4.76 4.26 1r1pA1 ASN 128 HB2 -0.22 0.03 0.06 -0.04 2.88 2.72 1r1pA1 ASN 128 HB3 -0.16 -0.02 -0.01 -0.04 2.79 2.56 1r1pA1 ASN 128 HD21 -0.07 0.05 -0.08 -0.04 7.03 6.89 1r1pA1 ASN 128 HD22 -0.09 -0.01 -0.12 -0.04 7.74 7.47 1r1pA1 LYS 129 H -0.18 0.04 -0.31 -0.55 8.42 7.42 1r1pA1 LYS 129 HA -0.16 0.11 0.53 -0.75 4.32 4.04 1r1pA1 LYS 129 HB2 -0.04 -0.09 0.11 -0.04 1.87 1.80 1r1pA1 LYS 129 HB3 -0.00 0.07 0.01 -0.04 1.79 1.82 1r1pA1 LYS 129 HG2 -0.02 0.07 0.03 -0.04 1.46 1.49 1r1pA1 LYS 129 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.27 1r1pA1 LYS 129 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 1r1pA1 LYS 129 HD3 0.06 0.03 0.03 -0.04 1.68 1.76 1r1pA1 LYS 129 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1r1pA1 LYS 129 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1r1pA1 LEU 130 H -0.30 0.37 -0.26 -0.55 8.37 7.64 1r1pA1 LEU 130 HA -1.26 0.04 0.38 -0.75 4.35 2.76 1r1pA1 LEU 130 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 1r1pA1 LEU 130 HB3 -0.14 0.11 0.11 -0.04 1.64 1.68 1r1pA1 LEU 130 HG 0.25 -0.03 -0.08 -0.04 1.64 1.73 1r1pA1 LEU 130 HD13 0.26 0.00 -0.32 -0.04 0.93 0.83 1r1pA1 LEU 130 HD23 0.05 0.01 -0.35 -0.04 0.89 0.56 1r1pA1 VAL 131 H -0.19 0.48 -0.14 -0.55 8.24 7.84 1r1pA1 VAL 131 HA -0.13 0.04 0.34 -0.75 4.13 3.63 1r1pA1 VAL 131 HB -0.10 0.05 0.15 -0.04 2.12 2.18 1r1pA1 VAL 131 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.70 1r1pA1 VAL 131 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 1r1pA1 ASP 132 H -0.17 0.52 -0.17 -0.55 8.40 8.03 1r1pA1 ASP 132 HA -0.10 0.04 0.23 -0.75 4.63 4.03 1r1pA1 ASP 132 HB2 -0.13 0.04 0.17 -0.04 2.71 2.75 1r1pA1 ASP 132 HB3 -0.09 -0.02 0.03 -0.04 2.70 2.57 1r1pA1 TYR 133 H -0.27 0.46 -0.30 -0.55 8.29 7.62 1r1pA1 TYR 133 HA -0.24 -0.01 0.33 -0.75 4.56 3.90 1r1pA1 TYR 133 HB2 -0.58 0.01 0.10 -0.04 3.06 2.55 1r1pA1 TYR 133 HB3 -0.83 0.15 0.15 -0.04 2.98 2.41 1r1pA1 TYR 133 HD2 -0.82 0.03 -0.06 -0.04 7.15 6.27 1r1pA1 TYR 133 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.71 1r1pA1 TYR 134 H -0.12 0.46 -0.22 -0.55 8.29 7.86 1r1pA1 TYR 134 HA -0.07 0.24 0.50 -0.75 4.56 4.47 1r1pA1 TYR 134 HB2 -0.14 0.05 0.11 -0.04 3.06 3.04 1r1pA1 TYR 134 HB3 -0.09 -0.08 0.19 -0.04 2.98 2.96 1r1pA1 TYR 134 HD2 0.04 0.17 -0.21 -0.04 7.15 7.11 1r1pA1 TYR 134 HE2 0.33 0.00 -0.07 -0.04 6.85 7.07 1r1pA1 ARG 135 H -0.13 0.36 -0.41 -0.55 8.46 7.73 1r1pA1 ARG 135 HA -0.06 0.12 0.83 -0.75 4.34 4.48 1r1pA1 ARG 135 HB2 -0.14 0.17 0.11 -0.04 1.90 2.00 1r1pA1 ARG 135 HB3 -0.12 -0.05 0.08 -0.04 1.80 1.66 1r1pA1 ARG 135 HG2 -0.05 0.11 -0.05 -0.04 1.67 1.64 1r1pA1 ARG 135 HG3 -0.09 0.12 -0.09 -0.04 1.67 1.56 1r1pA1 ARG 135 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.10 1r1pA1 ARG 135 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.09 1r1pA1 THR 136 H -0.29 0.35 -0.04 -0.55 8.28 7.76 1r1pA1 THR 136 HA -0.93 0.21 0.95 -0.75 4.39 3.86 1r1pA1 THR 136 HB -0.35 -0.06 0.14 -0.04 4.32 4.01 1r1pA1 THR 136 HG23 -0.26 0.00 -0.16 -0.04 1.22 0.76 1r1pA1 THR 137 H -0.31 0.43 0.27 -0.55 8.28 8.12 1r1pA1 THR 137 HA 0.03 0.08 0.69 -0.75 4.39 4.44 1r1pA1 THR 137 HB -0.73 0.03 0.02 -0.04 4.32 3.60 1r1pA1 THR 137 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1r1pA1 SER 138 H 0.21 0.08 0.04 -0.55 8.46 8.24 1r1pA1 SER 138 HA 0.11 0.19 0.26 -0.75 4.49 4.31 1r1pA1 SER 138 HB2 -0.11 -0.06 0.12 -0.04 3.95 3.86 1r1pA1 SER 138 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 1r1pA1 ILE 139 H 0.06 0.69 0.43 -0.55 8.25 8.88 1r1pA1 ILE 139 HA -0.12 0.06 0.57 -0.75 4.18 3.93 1r1pA1 ILE 139 HB -0.19 0.10 0.18 -0.04 1.89 1.94 1r1pA1 ILE 139 HG12 -1.51 -0.05 -0.00 -0.04 1.49 -0.11 1r1pA1 ILE 139 HG13 -1.03 -0.04 0.08 -0.04 1.21 0.18 1r1pA1 ILE 139 HG23 -0.16 0.03 -0.07 -0.04 0.93 0.68 1r1pA1 ILE 139 HD13 -0.73 -0.00 -0.06 -0.04 0.88 0.04 1r1pA1 SER 140 H 0.07 0.09 -0.01 -0.55 8.46 8.06 1r1pA1 SER 140 HA 0.45 0.14 0.69 -0.75 4.49 5.02 1r1pA1 SER 140 HB2 0.36 0.04 -0.00 -0.04 3.95 4.31 1r1pA1 SER 140 HB3 0.07 0.19 0.08 -0.04 3.93 4.24 1r1pA1 LYS 141 H -0.01 0.14 0.16 -0.55 8.42 8.16 1r1pA1 LYS 141 HA -0.23 0.21 0.63 -0.75 4.32 4.18 1r1pA1 LYS 141 HB2 -0.34 -0.02 0.10 -0.04 1.87 1.57 1r1pA1 LYS 141 HB3 -0.31 0.02 0.15 -0.04 1.79 1.61 1r1pA1 LYS 141 HG2 -1.65 0.02 -0.10 -0.04 1.46 -0.31 1r1pA1 LYS 141 HG3 -1.39 -0.01 0.01 -0.04 1.46 0.03 1r1pA1 LYS 141 HD2 -0.45 -0.03 0.00 -0.04 1.69 1.17 1r1pA1 LYS 141 HD3 -0.44 0.11 -0.11 -0.04 1.68 1.20 1r1pA1 LYS 141 HE2 -0.83 0.15 -0.14 -0.04 2.99 2.13 1r1pA1 LYS 141 HE3 -1.85 -0.05 -0.04 -0.04 2.99 1.01 1r1pA1 GLN 142 H 0.02 -0.08 -0.13 -0.55 8.47 7.72 1r1pA1 GLN 142 HA -0.02 0.27 0.96 -0.75 4.36 4.81 1r1pA1 GLN 142 HB2 0.04 -0.05 -0.03 -0.04 2.15 2.07 1r1pA1 GLN 142 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 1r1pA1 GLN 142 HG2 -0.01 0.13 -0.15 -0.04 2.40 2.33 1r1pA1 GLN 142 HG3 0.01 -0.13 -0.29 -0.04 2.39 1.94 1r1pA1 GLN 142 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1r1pA1 GLN 142 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1r1pA1 LYS 143 H 0.01 0.10 -0.00 -0.55 8.42 7.98 1r1pA1 LYS 143 HA -0.02 0.19 0.69 -0.75 4.32 4.43 1r1pA1 LYS 143 HB2 0.07 -0.10 -0.10 -0.04 1.87 1.70 1r1pA1 LYS 143 HB3 -0.01 0.07 -0.09 -0.04 1.79 1.73 1r1pA1 LYS 143 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 1r1pA1 LYS 143 HG3 0.02 0.20 -0.18 -0.04 1.46 1.46 1r1pA1 LYS 143 HD2 0.05 0.04 -0.10 -0.04 1.69 1.64 1r1pA1 LYS 143 HD3 0.11 -0.07 -0.11 -0.04 1.68 1.57 1r1pA1 LYS 143 HE2 0.07 0.01 -0.00 -0.04 2.99 3.03 1r1pA1 LYS 143 HE3 0.05 0.05 -0.01 -0.04 2.99 3.04 1r1pA1 GLN 144 H -0.09 0.18 0.07 -0.55 8.47 8.09 1r1pA1 GLN 144 HA -0.24 0.13 0.75 -0.75 4.36 4.24 1r1pA1 GLN 144 HB2 -0.16 0.01 0.05 -0.04 2.15 2.01 1r1pA1 GLN 144 HB3 -0.21 0.01 0.17 -0.04 2.02 1.94 1r1pA1 GLN 144 HG2 -0.98 0.00 -0.22 -0.04 2.40 1.16 1r1pA1 GLN 144 HG3 -0.66 -0.01 -0.05 -0.04 2.39 1.62 1r1pA1 GLN 144 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 1r1pA1 GLN 144 HE22 -0.17 -0.01 -0.04 -0.04 7.69 7.43 1r1pA1 VAL 145 H -0.26 0.20 0.11 -0.55 8.24 7.74 1r1pA1 VAL 145 HA -0.25 0.19 0.73 -0.75 4.13 4.04 1r1pA1 VAL 145 HB -0.15 -0.14 0.12 -0.04 2.12 1.90 1r1pA1 VAL 145 HG13 -0.29 0.04 -0.10 -0.04 0.97 0.58 1r1pA1 VAL 145 HG23 -0.25 -0.01 -0.27 -0.04 0.95 0.38 1r1pA1 PHE 146 H -0.18 0.19 0.02 -0.55 8.34 7.82 1r1pA1 PHE 146 HA -0.05 0.27 0.86 -0.75 4.62 4.95 1r1pA1 PHE 146 HB2 -0.06 -0.06 -0.01 -0.04 3.15 2.98 1r1pA1 PHE 146 HB3 -0.07 0.33 -0.03 -0.04 3.06 3.25 1r1pA1 PHE 146 HD2 -0.04 0.08 -0.37 -0.04 7.28 6.91 1r1pA1 PHE 146 HE2 -0.05 -0.09 -0.24 -0.04 7.38 6.97 1r1pA1 PHE 146 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 1r1pA1 LEU 147 H 0.05 0.63 0.27 -0.55 8.37 8.77 1r1pA1 LEU 147 HA -0.04 0.26 0.51 -0.75 4.35 4.34 1r1pA1 LEU 147 HB2 -0.18 -0.02 -0.16 -0.04 1.64 1.24 1r1pA1 LEU 147 HB3 -0.52 -0.03 -0.10 -0.04 1.64 0.94 1r1pA1 LEU 147 HG -0.17 0.06 -0.02 -0.04 1.64 1.47 1r1pA1 LEU 147 HD13 -0.65 -0.00 -0.07 -0.04 0.93 0.17 1r1pA1 LEU 147 HD23 -0.37 -0.01 -0.13 -0.04 0.89 0.34 1r1pA1 ARG 148 H 0.07 0.64 0.21 -0.55 8.46 8.83 1r1pA1 ARG 148 HA -0.09 0.10 0.80 -0.75 4.34 4.40 1r1pA1 ARG 148 HB2 -1.00 -0.03 -0.22 -0.04 1.90 0.61 1r1pA1 ARG 148 HB3 -0.59 0.01 -0.08 -0.04 1.80 1.10 1r1pA1 ARG 148 HG2 -0.08 0.10 -0.33 -0.04 1.67 1.31 1r1pA1 ARG 148 HG3 -0.12 0.11 -0.20 -0.04 1.67 1.42 1r1pA1 ARG 148 HD2 -0.10 -0.03 -0.05 -0.04 3.22 3.00 1r1pA1 ARG 148 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 1r1pA1 ASP 149 H -0.09 0.17 0.04 -0.55 8.40 7.96 1r1pA1 ASP 149 HA -0.04 0.18 0.45 -0.75 4.63 4.46 1r1pA1 ASP 149 HB2 -0.02 0.03 0.09 -0.04 2.71 2.76 1r1pA1 ASP 149 HB3 -0.15 0.10 -0.09 -0.04 2.70 2.51