============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 8 0.840 107.586 92.893 -42.643 -99.200 -91.000 TYR 12 0.840 99.267 94.716 -48.254 -99.200 -91.000 PHE 14 1.000 98.954 91.536 -39.038 -99.200 -91.000 PHE 18 1.000 96.222 91.792 -28.012 -99.200 -91.000 HIS 20 0.900 91.751 99.426 -24.071 -99.200 -91.000 TYR 26 0.840 97.675 93.167 -24.803 -99.200 -91.000 PHE 34 1.000 98.492 88.211 -17.360 -99.200 -91.000 TRP 46 1.040 93.249 97.542 -34.959 -99.200 -91.000 TRP6 46 1.020 91.629 99.219 -35.342 -99.200 -91.000 TYR 63 0.840 107.087 75.626 -24.435 -99.200 -91.000 HIS 68 0.900 112.409 75.322 -21.223 -99.200 -91.000 HIS 78 0.900 92.901 65.784 -18.567 -99.200 -91.000 HIS 79 0.900 93.623 70.154 -20.395 -99.200 -91.000 HIS 93 0.900 97.027 71.846 -34.378 -99.200 -91.000 TYR 105 0.840 92.484 74.114 -36.210 -99.200 -91.000 PHE 112 1.000 108.904 66.805 -36.994 -99.200 -91.000 HIS 114 0.900 100.716 70.723 -32.839 -99.200 -91.000 TYR 120 0.840 92.398 91.209 -43.681 -99.200 -91.000 HIS 133 0.900 85.435 86.544 -31.801 -99.200 -91.000 TYR 134 0.840 93.571 83.605 -32.874 -99.200 -91.000 TYR 136 0.840 95.853 81.260 -26.503 -99.200 -91.000 TYR 139 0.840 93.627 75.471 -16.736 -99.200 -91.000 PHE 170 1.000 98.662 87.369 -28.510 -99.200 -91.000 TRP 182 1.040 96.498 92.904 -15.665 -99.200 -91.000 TRP6 182 1.020 94.801 94.224 -14.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j21A1 SER 96 HA 0.01 -0.08 0.13 -0.75 4.49 3.80 2j21A1 SER 96 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 2j21A1 SER 96 HB3 0.00 -0.03 0.01 -0.04 3.93 3.88 2j21A1 VAL 97 H 0.01 0.10 0.01 -0.55 8.24 7.81 2j21A1 VAL 97 HA 0.01 0.31 0.86 -0.75 4.13 4.55 2j21A1 VAL 97 HB 0.01 -0.12 0.03 -0.04 2.12 2.00 2j21A1 VAL 97 HG13 0.02 0.07 -0.13 -0.04 0.97 0.88 2j21A1 VAL 97 HG23 0.02 0.03 -0.36 -0.04 0.95 0.61 2j21A1 PRO 98 HA -0.01 -0.05 0.37 -0.51 4.44 4.24 2j21A1 PRO 98 HB2 -0.01 0.06 -0.07 -0.04 2.28 2.22 2j21A1 PRO 98 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.98 2j21A1 PRO 98 HG2 -0.02 0.05 0.00 -0.04 2.03 2.02 2j21A1 PRO 98 HG3 -0.01 -0.02 -0.01 -0.04 2.03 1.95 2j21A1 PRO 98 HD2 -0.01 0.14 0.14 -0.04 3.68 3.91 2j21A1 PRO 98 HD3 -0.00 0.28 0.09 -0.04 3.65 3.97 2j21A1 SER 99 H -0.00 0.03 0.14 -0.55 8.46 8.08 2j21A1 SER 99 HA 0.00 0.09 0.45 -0.75 4.49 4.28 2j21A1 SER 99 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 2j21A1 SER 99 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2j21A1 GLN 100 H 0.02 0.09 0.11 -0.55 8.47 8.15 2j21A1 GLN 100 HA 0.03 0.25 0.75 -0.75 4.36 4.64 2j21A1 GLN 100 HB2 0.02 -0.02 0.05 -0.04 2.15 2.15 2j21A1 GLN 100 HB3 0.01 0.11 -0.15 -0.04 2.02 1.96 2j21A1 GLN 100 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 2j21A1 GLN 100 HG3 0.03 -0.04 -0.20 -0.04 2.39 2.13 2j21A1 GLN 100 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 2j21A1 GLN 100 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.58 2j21A1 LYS 101 H 0.03 -0.00 -0.08 -0.55 8.42 7.81 2j21A1 LYS 101 HA 0.05 0.04 0.42 -0.75 4.32 4.07 2j21A1 LYS 101 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2j21A1 LYS 101 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2j21A1 LYS 101 HG2 0.06 0.27 -0.28 -0.04 1.46 1.48 2j21A1 LYS 101 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2j21A1 LYS 101 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 2j21A1 LYS 101 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 2j21A1 LYS 101 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2j21A1 LYS 101 HE3 0.03 0.05 -0.01 -0.04 2.99 3.01 2j21A1 THR 102 H 0.08 0.08 0.19 -0.55 8.28 8.08 2j21A1 THR 102 HA 0.13 0.16 0.34 -0.75 4.39 4.27 2j21A1 THR 102 HB 0.09 -0.06 0.16 -0.04 4.32 4.46 2j21A1 THR 102 HG23 0.09 -0.00 -0.01 -0.04 1.22 1.26 2j21A1 TYR 103 H 0.22 0.69 0.31 -0.55 8.29 8.96 2j21A1 TYR 103 HA 0.06 0.05 0.80 -0.75 4.56 4.71 2j21A1 TYR 103 HB2 0.05 0.10 -0.24 -0.04 3.06 2.93 2j21A1 TYR 103 HB3 0.07 -0.02 0.07 -0.04 2.98 3.07 2j21A1 TYR 103 HD2 0.04 -0.01 -0.10 -0.04 7.15 7.04 2j21A1 TYR 103 HE2 0.01 0.03 -0.17 -0.04 6.85 6.68 2j21A1 GLN 104 H 0.00 0.14 0.18 -0.55 8.47 8.25 2j21A1 GLN 104 HA 0.02 0.39 0.76 -0.75 4.36 4.78 2j21A1 GLN 104 HB2 -0.04 -0.03 0.17 -0.04 2.15 2.21 2j21A1 GLN 104 HB3 -0.02 -0.12 0.07 -0.04 2.02 1.91 2j21A1 GLN 104 HG2 0.01 0.27 0.02 -0.04 2.40 2.65 2j21A1 GLN 104 HG3 0.02 -0.06 0.04 -0.04 2.39 2.34 2j21A1 GLN 104 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 2j21A1 GLN 104 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2j21A1 GLY 105 H -0.65 -0.01 -0.00 -0.55 8.43 7.22 2j21A1 GLY 105 HA2 -0.67 0.02 0.36 -0.51 4.01 3.21 2j21A1 GLY 105 HA3 -0.57 0.42 0.58 -0.51 4.01 3.93 2j21A1 SER 106 H -0.19 0.21 0.23 -0.55 8.46 8.16 2j21A1 SER 106 HA -0.20 0.09 0.38 -0.75 4.49 4.00 2j21A1 SER 106 HB2 -0.65 0.02 0.10 -0.04 3.95 3.38 2j21A1 SER 106 HB3 -0.47 0.03 0.07 -0.04 3.93 3.52 2j21A1 TYR 107 H -0.11 0.13 -0.19 -0.55 8.29 7.57 2j21A1 TYR 107 HA -0.02 0.20 0.81 -0.75 4.56 4.79 2j21A1 TYR 107 HB2 -0.07 -0.00 0.01 -0.04 3.06 2.96 2j21A1 TYR 107 HB3 -0.06 0.19 0.13 -0.04 2.98 3.21 2j21A1 TYR 107 HD2 -0.07 0.05 -0.17 -0.04 7.15 6.91 2j21A1 TYR 107 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.71 2j21A1 GLY 108 H -0.03 0.35 -0.35 -0.55 8.43 7.85 2j21A1 GLY 108 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 2j21A1 GLY 108 HA3 0.04 -0.03 0.38 -0.51 4.01 3.89 2j21A1 PHE 109 H 0.15 0.52 0.18 -0.55 8.34 8.63 2j21A1 PHE 109 HA 0.04 0.36 0.68 -0.75 4.62 4.94 2j21A1 PHE 109 HB2 -0.02 -0.05 0.03 -0.04 3.15 3.06 2j21A1 PHE 109 HB3 -0.05 0.05 0.22 -0.04 3.06 3.24 2j21A1 PHE 109 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.09 2j21A1 PHE 109 HE2 0.05 0.02 -0.24 -0.04 7.38 7.17 2j21A1 PHE 109 HZ 0.06 -0.02 -0.30 -0.04 7.32 7.02 2j21A1 ARG 110 H -0.33 0.66 0.41 -0.55 8.46 8.65 2j21A1 ARG 110 HA -0.42 0.03 0.42 -0.75 4.34 3.63 2j21A1 ARG 110 HB2 -0.09 -0.06 0.16 -0.04 1.90 1.86 2j21A1 ARG 110 HB3 -0.08 0.07 -0.10 -0.04 1.80 1.65 2j21A1 ARG 110 HG2 -0.06 0.02 -0.28 -0.04 1.67 1.31 2j21A1 ARG 110 HG3 -0.10 -0.04 -0.08 -0.04 1.67 1.41 2j21A1 ARG 110 HD2 -0.02 -0.02 -0.24 -0.04 3.22 2.90 2j21A1 ARG 110 HD3 0.03 0.16 -0.07 -0.04 3.22 3.30 2j21A1 LEU 111 H -0.16 0.08 0.15 -0.55 8.37 7.90 2j21A1 LEU 111 HA -0.17 0.32 0.82 -0.75 4.35 4.56 2j21A1 LEU 111 HB2 -0.06 -0.04 0.00 -0.04 1.64 1.50 2j21A1 LEU 111 HB3 -0.45 0.05 0.08 -0.04 1.64 1.28 2j21A1 LEU 111 HG -0.10 -0.09 -0.04 -0.04 1.64 1.37 2j21A1 LEU 111 HD13 0.29 0.01 -0.16 -0.04 0.93 1.03 2j21A1 LEU 111 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.69 2j21A1 GLY 112 H -0.28 0.53 0.31 -0.55 8.43 8.44 2j21A1 GLY 112 HA2 -0.08 0.14 0.64 -0.51 4.01 4.20 2j21A1 GLY 112 HA3 0.23 0.02 0.25 -0.51 4.01 4.00 2j21A1 PHE 113 H -0.03 0.26 0.14 -0.55 8.34 8.15 2j21A1 PHE 113 HA -0.21 0.18 0.92 -0.75 4.62 4.76 2j21A1 PHE 113 HB2 -0.48 -0.01 -0.01 -0.04 3.15 2.61 2j21A1 PHE 113 HB3 -0.31 0.04 0.05 -0.04 3.06 2.79 2j21A1 PHE 113 HD2 -0.59 0.02 -0.12 -0.04 7.28 6.55 2j21A1 PHE 113 HE2 -0.79 0.02 -0.16 -0.04 7.38 6.41 2j21A1 PHE 113 HZ -1.17 0.01 -0.17 -0.04 7.32 5.96 2j21A1 LEU 114 H -0.01 0.18 0.10 -0.55 8.37 8.10 2j21A1 LEU 114 HA -0.11 0.10 0.51 -0.75 4.35 4.09 2j21A1 LEU 114 HB2 0.00 0.01 0.00 -0.04 1.64 1.62 2j21A1 LEU 114 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 2j21A1 LEU 114 HG -0.03 0.01 -0.04 -0.04 1.64 1.54 2j21A1 LEU 114 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2j21A1 LEU 114 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2j21A1 HIS 115 H 0.01 0.18 0.13 -0.55 8.41 8.18 2j21A1 HIS 115 HA 0.02 0.14 0.83 -0.75 4.63 4.87 2j21A1 HIS 115 HB2 0.02 -0.00 0.23 -0.04 3.26 3.47 2j21A1 HIS 115 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 2j21A1 HIS 115 HD2 0.04 -0.02 0.05 -0.04 6.97 7.00 2j21A1 HIS 115 HE1 0.07 -0.01 -0.00 -0.04 7.75 7.76 2j21A1 SER 116 H -0.04 0.19 0.06 -0.55 8.46 8.13 2j21A1 SER 116 HA -0.00 0.13 0.30 -0.75 4.49 4.16 2j21A1 SER 116 HB2 -0.06 0.03 0.18 -0.04 3.95 4.06 2j21A1 SER 116 HB3 -0.08 0.03 0.24 -0.04 3.93 4.08 2j21A1 VAL 122 HA 0.02 -0.01 0.13 -0.75 4.13 3.53 2j21A1 VAL 122 HB -0.00 0.06 3.51 -0.04 2.12 5.66 2j21A1 VAL 122 HG13 -0.01 -0.04 -0.09 -0.04 0.97 0.79 2j21A1 VAL 122 HG23 -0.02 -0.07 -0.19 -0.04 0.95 0.64 2j21A1 THR 123 H 0.03 0.13 0.08 -0.55 8.28 7.98 2j21A1 THR 123 HA 0.07 0.18 0.86 -0.75 4.39 4.74 2j21A1 THR 123 HB 0.06 -0.04 0.12 -0.04 4.32 4.43 2j21A1 THR 123 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2j21A1 CYS 124 H 0.03 0.13 -0.02 -0.55 8.50 8.09 2j21A1 CYS 124 HA 0.08 0.30 0.83 -0.75 4.58 5.03 2j21A1 CYS 124 HB2 0.09 0.12 -0.12 -0.04 2.97 3.02 2j21A1 CYS 124 HB3 0.07 -0.05 0.10 -0.04 2.97 3.04 2j21A1 THR 125 H 0.07 0.69 0.32 -0.55 8.28 8.81 2j21A1 THR 125 HA -0.09 0.12 0.82 -0.75 4.39 4.49 2j21A1 THR 125 HB -0.22 0.02 -0.13 -0.04 4.32 3.94 2j21A1 THR 125 HG23 -0.27 -0.00 -0.12 -0.04 1.22 0.79 2j21A1 TYR 126 H -0.05 0.19 0.20 -0.55 8.29 8.08 2j21A1 TYR 126 HA -0.13 0.25 1.13 -0.75 4.56 5.06 2j21A1 TYR 126 HB2 -0.25 -0.00 -0.04 -0.04 3.06 2.72 2j21A1 TYR 126 HB3 -0.15 0.08 0.09 -0.04 2.98 2.96 2j21A1 TYR 126 HD2 -0.45 0.00 -0.28 -0.04 7.15 6.38 2j21A1 TYR 126 HE2 -0.32 0.01 -0.25 -0.04 6.85 6.25 2j21A1 SER 127 H -0.56 0.76 0.27 -0.55 8.46 8.39 2j21A1 SER 127 HA -0.15 0.23 0.97 -0.75 4.49 4.79 2j21A1 SER 127 HB2 0.41 0.07 0.02 -0.04 3.95 4.41 2j21A1 SER 127 HB3 0.16 0.11 0.20 -0.04 3.93 4.36 2j21A1 PRO 128 HA -0.12 0.10 0.50 -0.51 4.44 4.41 2j21A1 PRO 128 HB2 0.06 0.04 0.04 -0.04 2.28 2.38 2j21A1 PRO 128 HB3 0.14 0.07 0.09 -0.04 2.02 2.28 2j21A1 PRO 128 HG2 0.14 0.06 0.08 -0.04 2.03 2.27 2j21A1 PRO 128 HG3 0.24 0.06 0.01 -0.04 2.03 2.30 2j21A1 PRO 128 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 2j21A1 PRO 128 HD3 -0.09 0.38 0.13 -0.04 3.65 4.04 2j21A1 ALA 129 H 0.01 0.11 -0.10 -0.55 8.40 7.87 2j21A1 ALA 129 HA 0.02 0.12 0.38 -0.75 4.34 4.11 2j21A1 ALA 129 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2j21A1 LEU 130 H -0.02 -0.00 -0.35 -0.55 8.37 7.45 2j21A1 LEU 130 HA 0.02 0.22 0.70 -0.75 4.35 4.55 2j21A1 LEU 130 HB2 0.09 -0.05 -0.00 -0.04 1.64 1.63 2j21A1 LEU 130 HB3 0.07 0.01 0.01 -0.04 1.64 1.68 2j21A1 LEU 130 HG 0.08 -0.08 -0.15 -0.04 1.64 1.45 2j21A1 LEU 130 HD13 0.28 -0.01 -0.18 -0.04 0.93 0.98 2j21A1 LEU 130 HD23 0.05 0.06 -0.10 -0.04 0.89 0.86 2j21A1 ASN 131 H -0.11 0.16 -0.33 -0.55 8.53 7.71 2j21A1 ASN 131 HA -0.00 -0.01 0.35 -0.75 4.76 4.34 2j21A1 ASN 131 HB2 0.08 0.05 0.04 -0.04 2.88 3.01 2j21A1 ASN 131 HB3 0.06 0.10 0.22 -0.04 2.79 3.13 2j21A1 ASN 131 HD21 0.19 0.36 0.18 -0.04 7.03 7.71 2j21A1 ASN 131 HD22 0.11 -0.03 0.09 -0.04 7.74 7.87 2j21A1 LYS 132 H -0.39 0.33 0.02 -0.55 8.42 7.83 2j21A1 LYS 132 HA -0.01 0.28 0.98 -0.75 4.32 4.82 2j21A1 LYS 132 HB2 -0.07 0.21 -0.37 -0.04 1.87 1.60 2j21A1 LYS 132 HB3 -0.03 -0.12 -0.09 -0.04 1.79 1.50 2j21A1 LYS 132 HG2 -1.01 -0.04 -0.43 -0.04 1.46 -0.05 2j21A1 LYS 132 HG3 -0.30 0.01 -0.35 -0.04 1.46 0.77 2j21A1 LYS 132 HD2 -0.11 0.06 -0.12 -0.04 1.69 1.48 2j21A1 LYS 132 HD3 -0.10 -0.03 -0.14 -0.04 1.68 1.36 2j21A1 LYS 132 HE2 -0.68 -0.06 -0.18 -0.04 2.99 2.03 2j21A1 LYS 132 HE3 -0.29 0.01 -0.29 -0.04 2.99 2.38 2j21A1 LEU 133 H 0.01 0.83 0.32 -0.55 8.37 8.98 2j21A1 LEU 133 HA 0.05 0.14 0.94 -0.75 4.35 4.72 2j21A1 LEU 133 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 2j21A1 LEU 133 HB3 0.14 0.02 0.14 -0.04 1.64 1.89 2j21A1 LEU 133 HG 0.05 -0.01 -0.37 -0.04 1.64 1.27 2j21A1 LEU 133 HD13 0.09 0.02 -0.19 -0.04 0.93 0.81 2j21A1 LEU 133 HD23 0.20 -0.00 -0.15 -0.04 0.89 0.89 2j21A1 PHE 134 H 0.23 0.78 0.38 -0.55 8.34 9.17 2j21A1 PHE 134 HA 0.02 0.23 1.02 -0.75 4.62 5.14 2j21A1 PHE 134 HB2 0.02 -0.02 0.15 -0.04 3.15 3.26 2j21A1 PHE 134 HB3 0.07 -0.09 0.04 -0.04 3.06 3.04 2j21A1 PHE 134 HD2 0.03 0.04 -0.09 -0.04 7.28 7.22 2j21A1 PHE 134 HE2 0.11 0.01 -0.16 -0.04 7.38 7.30 2j21A1 PHE 134 HZ 0.10 0.04 -0.11 -0.04 7.32 7.30 2j21A1 CYS 135 H 0.08 0.58 0.40 -0.55 8.50 9.00 2j21A1 CYS 135 HA 0.11 0.24 0.91 -0.75 4.58 5.09 2j21A1 CYS 135 HB2 0.12 0.15 0.16 -0.04 2.97 3.35 2j21A1 CYS 135 HB3 0.10 -0.04 -0.18 -0.04 2.97 2.80 2j21A1 GLN 136 H 0.10 0.57 0.35 -0.55 8.47 8.93 2j21A1 GLN 136 HA 0.15 0.29 0.82 -0.75 4.36 4.87 2j21A1 GLN 136 HB2 0.08 0.01 0.16 -0.04 2.15 2.36 2j21A1 GLN 136 HB3 0.11 -0.02 0.15 -0.04 2.02 2.21 2j21A1 GLN 136 HG2 0.13 0.12 0.12 -0.04 2.40 2.74 2j21A1 GLN 136 HG3 0.10 -0.03 0.13 -0.04 2.39 2.56 2j21A1 GLN 136 HE21 0.07 -0.07 0.07 -0.04 6.97 7.00 2j21A1 GLN 136 HE22 0.09 0.23 0.21 -0.04 7.69 8.17 2j21A1 LEU 137 H 0.03 0.09 0.09 -0.55 8.37 8.04 2j21A1 LEU 137 HA -0.16 0.11 0.43 -0.75 4.35 3.97 2j21A1 LEU 137 HB2 -1.13 -0.11 -0.03 -0.04 1.64 0.33 2j21A1 LEU 137 HB3 -0.22 0.01 0.08 -0.04 1.64 1.48 2j21A1 LEU 137 HG -0.23 0.12 -0.30 -0.04 1.64 1.19 2j21A1 LEU 137 HD13 -0.60 0.04 -0.35 -0.04 0.93 -0.02 2j21A1 LEU 137 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 2j21A1 ALA 138 H -0.02 0.65 0.32 -0.55 8.40 8.80 2j21A1 ALA 138 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 2j21A1 ALA 138 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 2j21A1 LYS 139 H 0.07 0.26 -0.27 -0.55 8.42 7.92 2j21A1 LYS 139 HA 0.04 0.14 0.84 -0.75 4.32 4.58 2j21A1 LYS 139 HB2 0.08 0.05 -0.03 -0.04 1.87 1.93 2j21A1 LYS 139 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 2j21A1 LYS 139 HG2 0.05 0.15 -0.39 -0.04 1.46 1.23 2j21A1 LYS 139 HG3 0.06 -0.07 -0.03 -0.04 1.46 1.38 2j21A1 LYS 139 HD2 0.04 -0.06 0.01 -0.04 1.69 1.64 2j21A1 LYS 139 HD3 0.03 0.14 -0.13 -0.04 1.68 1.68 2j21A1 LYS 139 HE2 0.05 0.06 -0.05 -0.04 2.99 3.01 2j21A1 LYS 139 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.94 2j21A1 THR 140 H 0.05 0.08 0.08 -0.55 8.28 7.94 2j21A1 THR 140 HA 0.10 0.14 0.31 -0.75 4.39 4.18 2j21A1 THR 140 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 2j21A1 THR 140 HG23 0.07 -0.01 -0.20 -0.04 1.22 1.05 2j21A1 CYS 141 H 0.18 0.52 0.22 -0.55 8.50 8.87 2j21A1 CYS 141 HA 0.15 0.16 0.82 -0.75 4.58 4.96 2j21A1 CYS 141 HB2 0.34 -0.05 0.12 -0.04 2.97 3.34 2j21A1 CYS 141 HB3 0.29 -0.02 -0.05 -0.04 2.97 3.15 2j21A1 PRO 142 HA -0.11 0.19 0.63 -0.51 4.44 4.65 2j21A1 PRO 142 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 2j21A1 PRO 142 HB3 0.02 0.03 -0.03 -0.04 2.02 2.00 2j21A1 PRO 142 HG2 0.06 0.00 0.02 -0.04 2.03 2.07 2j21A1 PRO 142 HG3 0.15 0.04 -0.06 -0.04 2.03 2.11 2j21A1 PRO 142 HD2 0.08 0.05 0.14 -0.04 3.68 3.91 2j21A1 PRO 142 HD3 0.11 0.31 -0.02 -0.04 3.65 4.01 2j21A1 VAL 143 H -0.18 0.69 0.38 -0.55 8.24 8.58 2j21A1 VAL 143 HA -0.42 0.18 0.97 -0.75 4.13 4.11 2j21A1 VAL 143 HB 0.14 -0.02 0.12 -0.04 2.12 2.31 2j21A1 VAL 143 HG13 -0.27 0.01 -0.13 -0.04 0.97 0.54 2j21A1 VAL 143 HG23 0.13 0.02 -0.23 -0.04 0.95 0.82 2j21A1 GLN 144 H -0.41 0.68 0.28 -0.55 8.47 8.47 2j21A1 GLN 144 HA -0.27 0.20 0.82 -0.75 4.36 4.35 2j21A1 GLN 144 HB2 0.01 -0.13 -0.01 -0.04 2.15 1.98 2j21A1 GLN 144 HB3 -0.44 0.05 -0.11 -0.04 2.02 1.47 2j21A1 GLN 144 HG2 -0.17 -0.00 -0.22 -0.04 2.40 1.97 2j21A1 GLN 144 HG3 -0.16 0.02 -0.24 -0.04 2.39 1.97 2j21A1 GLN 144 HE21 0.15 0.01 -0.17 -0.04 6.97 6.92 2j21A1 GLN 144 HE22 -0.01 -0.01 -0.19 -0.04 7.69 7.44 2j21A1 LEU 145 H -0.29 0.80 0.39 -0.55 8.37 8.72 2j21A1 LEU 145 HA -0.08 0.16 0.92 -0.75 4.35 4.60 2j21A1 LEU 145 HB2 0.07 -0.05 0.12 -0.04 1.64 1.74 2j21A1 LEU 145 HB3 0.31 0.01 -0.05 -0.04 1.64 1.88 2j21A1 LEU 145 HG -0.03 0.05 -0.16 -0.04 1.64 1.46 2j21A1 LEU 145 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.91 2j21A1 LEU 145 HD23 0.21 0.02 -0.25 -0.04 0.89 0.82 2j21A1 TRP 146 H 0.05 0.74 0.32 -0.55 7.97 8.53 2j21A1 TRP 146 HA 0.00 0.15 1.00 -0.75 4.62 5.02 2j21A1 TRP 146 HB2 -0.12 0.07 0.03 -0.04 3.23 3.17 2j21A1 TRP 146 HB3 -0.04 0.05 -0.02 -0.04 3.23 3.17 2j21A1 TRP 146 HD1 -0.17 0.04 -0.52 -0.04 7.22 6.52 2j21A1 TRP 146 HE1 -0.12 -0.10 -0.18 -0.04 10.20 9.75 2j21A1 TRP 146 HE3 -0.01 0.10 0.02 -0.04 7.59 7.66 2j21A1 TRP 146 HZ2 -0.04 -0.05 -0.12 -0.04 7.44 7.19 2j21A1 TRP 146 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.05 2j21A1 TRP 146 HH2 -0.01 -0.05 -0.09 -0.04 7.19 6.99 2j21A1 VAL 147 H 0.21 0.30 0.20 -0.55 8.24 8.40 2j21A1 VAL 147 HA 0.16 0.34 0.66 -0.75 4.13 4.55 2j21A1 VAL 147 HB 0.11 0.20 0.08 -0.04 2.12 2.47 2j21A1 VAL 147 HG13 0.09 -0.05 -0.26 -0.04 0.97 0.70 2j21A1 VAL 147 HG23 0.09 -0.04 -0.23 -0.04 0.95 0.73 2j21A1 ASP 148 H 0.11 0.58 0.32 -0.55 8.40 8.86 2j21A1 ASP 148 HA 0.10 0.07 0.68 -0.75 4.63 4.72 2j21A1 ASP 148 HB2 0.05 0.03 -0.06 -0.04 2.71 2.69 2j21A1 ASP 148 HB3 0.04 -0.05 0.00 -0.04 2.70 2.65 2j21A1 SER 149 H 0.14 0.39 0.12 -0.55 8.46 8.56 2j21A1 SER 149 HA 0.09 0.13 0.68 -0.75 4.49 4.63 2j21A1 SER 149 HB2 0.13 0.01 0.01 -0.04 3.95 4.06 2j21A1 SER 149 HB3 0.07 0.03 -0.08 -0.04 3.93 3.91 2j21A1 THR 150 H 0.07 0.10 0.07 -0.55 8.28 7.97 2j21A1 THR 150 HA -0.01 0.12 0.42 -0.75 4.39 4.15 2j21A1 THR 150 HB 0.03 -0.06 0.10 -0.04 4.32 4.36 2j21A1 THR 150 HG23 0.08 0.07 -0.10 -0.04 1.22 1.22 2j21A1 PRO 151 HA -1.13 0.06 0.44 -0.51 4.44 3.29 2j21A1 PRO 151 HB2 -0.62 0.04 0.00 -0.04 2.28 1.66 2j21A1 PRO 151 HB3 -1.21 -0.04 0.05 -0.04 2.02 0.78 2j21A1 PRO 151 HG2 -0.61 0.05 -0.08 -0.04 2.03 1.35 2j21A1 PRO 151 HG3 -0.97 -0.01 -0.04 -0.04 2.03 0.97 2j21A1 PRO 151 HD2 -0.32 0.04 0.13 -0.04 3.68 3.49 2j21A1 PRO 151 HD3 -0.41 0.25 0.20 -0.04 3.65 3.65 2j21A1 PRO 152 HA -0.06 0.12 0.39 -0.51 4.44 4.38 2j21A1 PRO 152 HB2 -0.06 -0.01 -0.05 -0.04 2.28 2.12 2j21A1 PRO 152 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2j21A1 PRO 152 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 2j21A1 PRO 152 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2j21A1 PRO 152 HD2 -0.33 0.05 0.12 -0.04 3.68 3.48 2j21A1 PRO 152 HD3 -0.53 0.11 0.19 -0.04 3.65 3.38 2j21A1 PRO 153 HA -0.00 0.10 0.50 -0.51 4.44 4.53 2j21A1 PRO 153 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.28 2j21A1 PRO 153 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2j21A1 PRO 153 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2j21A1 PRO 153 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 2j21A1 PRO 153 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2j21A1 PRO 153 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 2j21A1 GLY 154 H -0.01 0.20 0.20 -0.55 8.43 8.28 2j21A1 GLY 154 HA2 -0.02 0.00 0.33 -0.51 4.01 3.82 2j21A1 GLY 154 HA3 -0.02 0.11 0.77 -0.51 4.01 4.36 2j21A1 THR 155 H -0.03 0.39 -0.14 -0.55 8.28 7.94 2j21A1 THR 155 HA -0.07 0.09 0.59 -0.75 4.39 4.24 2j21A1 THR 155 HB -0.07 -0.00 0.03 -0.04 4.32 4.23 2j21A1 THR 155 HG23 -0.25 0.01 -0.07 -0.04 1.22 0.86 2j21A1 ARG 156 H -0.07 0.61 0.34 -0.55 8.46 8.80 2j21A1 ARG 156 HA 0.00 0.09 0.99 -0.75 4.34 4.67 2j21A1 ARG 156 HB2 -0.03 -0.04 -0.08 -0.04 1.90 1.70 2j21A1 ARG 156 HB3 -0.02 -0.00 -0.05 -0.04 1.80 1.68 2j21A1 ARG 156 HG2 -0.02 0.04 -0.42 -0.04 1.67 1.23 2j21A1 ARG 156 HG3 -0.03 0.13 -0.28 -0.04 1.67 1.46 2j21A1 ARG 156 HD2 -0.03 -0.02 -0.31 -0.04 3.22 2.82 2j21A1 ARG 156 HD3 -0.02 -0.01 -0.16 -0.04 3.22 2.98 2j21A1 VAL 157 H -0.00 0.71 0.27 -0.55 8.24 8.67 2j21A1 VAL 157 HA -0.04 0.30 1.08 -0.75 4.13 4.72 2j21A1 VAL 157 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 2j21A1 VAL 157 HG13 0.15 -0.00 -0.24 -0.04 0.97 0.84 2j21A1 VAL 157 HG23 0.12 -0.01 -0.29 -0.04 0.95 0.73 2j21A1 ARG 158 H 0.00 0.64 0.34 -0.55 8.46 8.89 2j21A1 ARG 158 HA 0.02 0.30 1.10 -0.75 4.34 5.01 2j21A1 ARG 158 HB2 -0.01 -0.03 -0.09 -0.04 1.90 1.73 2j21A1 ARG 158 HB3 -0.00 -0.07 0.05 -0.04 1.80 1.74 2j21A1 ARG 158 HG2 -0.00 0.04 -0.28 -0.04 1.67 1.39 2j21A1 ARG 158 HG3 -0.01 0.00 -0.17 -0.04 1.67 1.46 2j21A1 ARG 158 HD2 -0.00 -0.02 -0.14 -0.04 3.22 3.02 2j21A1 ARG 158 HD3 -0.00 -0.01 -0.15 -0.04 3.22 3.02 2j21A1 ALA 159 H 0.02 0.64 0.42 -0.55 8.40 8.94 2j21A1 ALA 159 HA -0.03 0.36 1.08 -0.75 4.34 5.00 2j21A1 ALA 159 HB3 -0.16 -0.02 -0.01 -0.04 1.41 1.18 2j21A1 MET 160 H -0.08 0.54 0.36 -0.55 8.47 8.74 2j21A1 MET 160 HA -0.05 0.12 0.86 -0.75 4.52 4.70 2j21A1 MET 160 HB2 -0.02 -0.04 -0.11 -0.04 2.15 1.93 2j21A1 MET 160 HB3 -0.04 -0.02 0.05 -0.04 2.03 1.97 2j21A1 MET 160 HG2 -0.06 0.13 0.00 -0.04 2.63 2.66 2j21A1 MET 160 HG3 -0.04 0.33 0.20 -0.04 2.56 3.02 2j21A1 MET 160 HE3 -0.01 -0.02 -0.14 -0.04 2.10 1.89 2j21A1 ALA 161 H -0.08 0.19 0.27 -0.55 8.40 8.24 2j21A1 ALA 161 HA -0.12 0.36 1.25 -0.75 4.34 5.07 2j21A1 ALA 161 HB3 -0.09 -0.03 0.07 -0.04 1.41 1.32 2j21A1 ILE 162 H -0.14 0.57 0.40 -0.55 8.25 8.54 2j21A1 ILE 162 HA -0.17 0.17 0.74 -0.75 4.18 4.17 2j21A1 ILE 162 HB -0.02 0.14 0.14 -0.04 1.89 2.11 2j21A1 ILE 162 HG12 -0.06 -0.06 -0.08 -0.04 1.49 1.25 2j21A1 ILE 162 HG13 -0.04 -0.07 -0.35 -0.04 1.21 0.71 2j21A1 ILE 162 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2j21A1 ILE 162 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 2j21A1 TYR 163 H -0.04 0.32 0.13 -0.55 8.29 8.15 2j21A1 TYR 163 HA -0.00 0.11 0.71 -0.75 4.56 4.62 2j21A1 TYR 163 HB2 0.06 0.14 -0.23 -0.04 3.06 2.98 2j21A1 TYR 163 HB3 0.07 -0.13 -0.10 -0.04 2.98 2.78 2j21A1 TYR 163 HD2 -0.00 0.22 -0.05 -0.04 7.15 7.28 2j21A1 TYR 163 HE2 -0.03 0.06 -0.16 -0.04 6.85 6.69 2j21A1 LYS 164 H 0.14 0.61 0.23 -0.55 8.42 8.84 2j21A1 LYS 164 HA 0.04 0.12 0.36 -0.75 4.32 4.09 2j21A1 LYS 164 HB2 0.02 -0.01 -0.20 -0.04 1.87 1.64 2j21A1 LYS 164 HB3 0.06 -0.01 -0.00 -0.04 1.79 1.80 2j21A1 LYS 164 HG2 0.04 -0.04 -0.29 -0.04 1.46 1.12 2j21A1 LYS 164 HG3 0.02 0.01 -0.05 -0.04 1.46 1.40 2j21A1 LYS 164 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 2j21A1 LYS 164 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2j21A1 LYS 164 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.88 2j21A1 LYS 164 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2j21A1 GLN 165 H 0.14 0.11 -0.03 -0.55 8.47 8.15 2j21A1 GLN 165 HA 0.05 0.08 0.47 -0.75 4.36 4.20 2j21A1 GLN 165 HB2 0.22 0.01 0.07 -0.04 2.15 2.41 2j21A1 GLN 165 HB3 0.06 -0.07 0.02 -0.04 2.02 1.99 2j21A1 GLN 165 HG2 0.06 0.03 0.05 -0.04 2.40 2.49 2j21A1 GLN 165 HG3 0.09 -0.01 0.07 -0.04 2.39 2.50 2j21A1 GLN 165 HE21 0.07 0.04 0.02 -0.04 6.97 7.07 2j21A1 GLN 165 HE22 0.06 -0.01 0.03 -0.04 7.69 7.72 2j21A1 SER 166 H 0.01 0.16 0.19 -0.55 8.46 8.28 2j21A1 SER 166 HA 0.01 0.15 0.35 -0.75 4.49 4.25 2j21A1 SER 166 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 2j21A1 SER 166 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 2j21A1 GLN 167 H -0.10 0.06 -0.19 -0.55 8.47 7.69 2j21A1 GLN 167 HA -0.13 0.11 0.35 -0.75 4.36 3.93 2j21A1 GLN 167 HB2 -0.30 0.04 0.11 -0.04 2.15 1.96 2j21A1 GLN 167 HB3 -0.16 -0.02 0.08 -0.04 2.02 1.87 2j21A1 GLN 167 HG2 -0.89 0.06 -0.21 -0.04 2.40 1.31 2j21A1 GLN 167 HG3 -0.46 0.03 -0.05 -0.04 2.39 1.86 2j21A1 GLN 167 HE21 -0.00 0.00 0.01 -0.04 6.97 6.93 2j21A1 GLN 167 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 2j21A1 HIS 168 H -0.04 0.42 -0.54 -0.55 8.41 7.70 2j21A1 HIS 168 HA -0.05 0.23 1.03 -0.75 4.63 5.09 2j21A1 HIS 168 HB2 -0.06 -0.00 -0.03 -0.04 3.26 3.13 2j21A1 HIS 168 HB3 -0.35 0.03 0.09 -0.04 3.20 2.92 2j21A1 HIS 168 HD2 -0.07 -0.07 -0.05 -0.04 6.97 6.74 2j21A1 HIS 168 HE1 -0.09 -0.00 -0.04 -0.04 7.75 7.57 2j21A1 MET 169 H 0.07 0.30 -0.05 -0.55 8.47 8.24 2j21A1 MET 169 HA 0.16 0.05 0.31 -0.75 4.52 4.28 2j21A1 MET 169 HB2 0.04 -0.02 0.03 -0.04 2.15 2.17 2j21A1 MET 169 HB3 0.05 -0.01 0.01 -0.04 2.03 2.04 2j21A1 MET 169 HG2 0.08 0.30 -0.23 -0.04 2.63 2.73 2j21A1 MET 169 HG3 0.05 0.00 -0.22 -0.04 2.56 2.35 2j21A1 MET 169 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 2j21A1 THR 170 H 0.06 0.04 -0.42 -0.55 8.28 7.41 2j21A1 THR 170 HA 0.05 0.26 0.56 -0.75 4.39 4.50 2j21A1 THR 170 HB 0.04 0.03 0.06 -0.04 4.32 4.42 2j21A1 THR 170 HG23 0.02 -0.01 -0.09 -0.04 1.22 1.10 2j21A1 GLU 171 H 0.15 0.46 -0.23 -0.55 8.60 8.44 2j21A1 GLU 171 HA 0.08 0.04 0.62 -0.75 4.29 4.29 2j21A1 GLU 171 HB2 0.08 -0.08 0.08 -0.04 2.09 2.13 2j21A1 GLU 171 HB3 0.18 0.06 0.11 -0.04 1.99 2.29 2j21A1 GLU 171 HG2 0.19 0.21 -0.24 -0.04 2.34 2.46 2j21A1 GLU 171 HG3 0.07 -0.06 0.04 -0.04 2.34 2.34 2j21A1 VAL 172 H 0.06 0.08 0.16 -0.55 8.24 7.99 2j21A1 VAL 172 HA -0.02 0.07 0.42 -0.75 4.13 3.85 2j21A1 VAL 172 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 2j21A1 VAL 172 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.50 2j21A1 VAL 172 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 2j21A1 VAL 173 H -0.16 0.17 0.23 -0.55 8.24 7.94 2j21A1 VAL 173 HA -0.12 0.12 0.62 -0.75 4.13 4.00 2j21A1 VAL 173 HB -0.22 0.04 0.12 -0.04 2.12 2.02 2j21A1 VAL 173 HG13 -0.18 -0.04 -0.17 -0.04 0.97 0.54 2j21A1 VAL 173 HG23 -0.86 0.02 -0.18 -0.04 0.95 -0.11 2j21A1 ARG 174 H 0.03 0.28 0.16 -0.55 8.46 8.38 2j21A1 ARG 174 HA 0.06 0.06 0.75 -0.75 4.34 4.46 2j21A1 ARG 174 HB2 0.15 0.03 0.14 -0.04 1.90 2.17 2j21A1 ARG 174 HB3 -0.05 0.02 -0.18 -0.04 1.80 1.55 2j21A1 ARG 174 HG2 0.04 0.06 -0.10 -0.04 1.67 1.63 2j21A1 ARG 174 HG3 0.07 0.04 -0.24 -0.04 1.67 1.50 2j21A1 ARG 174 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 2j21A1 ARG 174 HD3 0.07 0.02 -0.04 -0.04 3.22 3.23 2j21A1 ARG 175 H 0.12 0.59 0.19 -0.55 8.46 8.81 2j21A1 ARG 175 HA 0.09 -0.09 0.49 -0.75 4.34 4.08 2j21A1 ARG 175 HB2 0.09 0.08 0.02 -0.04 1.90 2.04 2j21A1 ARG 175 HB3 0.11 -0.14 -0.09 -0.04 1.80 1.64 2j21A1 ARG 175 HG2 0.05 -0.18 -0.28 -0.04 1.67 1.21 2j21A1 ARG 175 HG3 0.08 0.00 -0.62 -0.04 1.67 1.10 2j21A1 ARG 175 HD2 0.04 0.29 -0.38 -0.04 3.22 3.12 2j21A1 ARG 175 HD3 0.05 0.39 -0.15 -0.04 3.22 3.46 2j21A1 CYS 176 H 0.16 -0.07 0.15 -0.55 8.50 8.19 2j21A1 CYS 176 HA 0.09 0.38 0.25 -0.75 4.58 4.55 2j21A1 CYS 176 HB2 0.11 0.34 -0.05 -0.04 2.97 3.34 2j21A1 CYS 176 HB3 0.16 -0.08 0.02 -0.04 2.97 3.02 2j21A1 PRO 177 HA 0.04 0.14 0.37 -0.51 4.44 4.48 2j21A1 PRO 177 HB2 0.05 -0.02 0.01 -0.04 2.28 2.28 2j21A1 PRO 177 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 2j21A1 PRO 177 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 2j21A1 PRO 177 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 2j21A1 PRO 177 HD2 0.07 0.16 0.21 -0.04 3.68 4.07 2j21A1 PRO 177 HD3 0.06 0.37 0.08 -0.04 3.65 4.13 2j21A1 HIS 178 H 0.11 0.05 -0.29 -0.55 8.41 7.73 2j21A1 HIS 178 HA -0.04 0.20 0.60 -0.75 4.63 4.63 2j21A1 HIS 178 HB2 -0.07 0.05 0.04 -0.04 3.26 3.24 2j21A1 HIS 178 HB3 -0.14 -0.10 0.10 -0.04 3.20 3.01 2j21A1 HIS 178 HD2 -0.96 -0.08 -0.06 -0.04 6.97 5.82 2j21A1 HIS 178 HE1 -0.05 0.04 -0.06 -0.04 7.75 7.64 2j21A1 HIS 179 H -0.02 0.00 -0.07 -0.55 8.41 7.77 2j21A1 HIS 179 HA -0.36 0.07 0.39 -0.75 4.63 3.97 2j21A1 HIS 179 HB2 0.01 -0.13 0.15 -0.04 3.26 3.25 2j21A1 HIS 179 HB3 -0.04 0.19 0.09 -0.04 3.20 3.40 2j21A1 HIS 179 HD2 -0.05 0.05 0.02 -0.04 6.97 6.95 2j21A1 HIS 179 HE1 0.31 -0.07 0.04 -0.04 7.75 7.99 2j21A1 GLU 180 H 0.03 0.51 -0.36 -0.55 8.60 8.24 2j21A1 GLU 180 HA 0.02 0.32 0.36 -0.75 4.29 4.23 2j21A1 GLU 180 HB2 0.03 -0.09 -0.12 -0.04 2.09 1.87 2j21A1 GLU 180 HB3 0.05 0.08 -0.10 -0.04 1.99 1.99 2j21A1 GLU 180 HG2 0.02 0.06 -0.12 -0.04 2.34 2.27 2j21A1 GLU 180 HG3 0.01 -0.02 -0.39 -0.04 2.34 1.90 2j21A1 ARG 181 H -0.08 0.33 -0.66 -0.55 8.46 7.50 2j21A1 ARG 181 HA -0.03 0.17 0.90 -0.75 4.34 4.62 2j21A1 ARG 181 HB2 -0.03 0.12 0.09 -0.04 1.90 2.04 2j21A1 ARG 181 HB3 -0.01 -0.06 0.19 -0.04 1.80 1.87 2j21A1 ARG 181 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.53 2j21A1 ARG 181 HG3 -0.00 0.02 -0.16 -0.04 1.67 1.49 2j21A1 ARG 181 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2j21A1 ARG 181 HD3 0.02 0.06 0.05 -0.04 3.22 3.31 2j21A1 CYS 182 H -0.09 0.42 -0.17 -0.55 8.50 8.12 2j21A1 CYS 182 HA -0.06 0.26 0.88 -0.75 4.58 4.90 2j21A1 CYS 182 HB2 -0.04 -0.02 0.14 -0.04 2.97 3.01 2j21A1 CYS 182 HB3 -0.32 0.00 0.01 -0.04 2.97 2.63 2j21A1 SER 183 H -0.03 0.17 -0.35 -0.55 8.46 7.70 2j21A1 SER 183 HA -0.03 -0.00 0.28 -0.75 4.49 3.99 2j21A1 SER 183 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.03 2j21A1 SER 183 HB3 -0.01 0.03 -0.10 -0.04 3.93 3.81 2j21A1 ASP 184 H -0.02 0.07 -0.34 -0.55 8.40 7.57 2j21A1 ASP 184 HA -0.01 0.20 0.62 -0.75 4.63 4.69 2j21A1 ASP 184 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 2j21A1 ASP 184 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 2j21A1 SER 185 H -0.03 0.02 -0.74 -0.55 8.46 7.16 2j21A1 SER 185 HA -0.07 0.07 0.29 -0.75 4.49 4.03 2j21A1 SER 185 HB2 -0.06 0.03 0.02 -0.04 3.95 3.91 2j21A1 SER 185 HB3 -0.04 0.08 -0.03 -0.04 3.93 3.89 2j21A1 ASP 186 H -0.09 0.07 0.18 -0.55 8.40 8.02 2j21A1 ASP 186 HA -0.03 0.28 0.84 -0.75 4.63 4.96 2j21A1 ASP 186 HB2 -0.02 0.02 0.17 -0.04 2.71 2.83 2j21A1 ASP 186 HB3 -0.03 0.11 0.03 -0.04 2.70 2.77 2j21A1 GLY 187 H -0.07 0.05 -0.08 -0.55 8.43 7.78 2j21A1 GLY 187 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 2j21A1 GLY 187 HA3 -0.04 0.21 0.65 -0.51 4.01 4.32 2j21A1 LEU 188 H -0.10 -0.13 -0.30 -0.55 8.37 7.30 2j21A1 LEU 188 HA -0.07 0.28 1.01 -0.75 4.35 4.82 2j21A1 LEU 188 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.53 2j21A1 LEU 188 HB3 0.12 0.03 -0.12 -0.04 1.64 1.62 2j21A1 LEU 188 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 2j21A1 LEU 188 HD13 0.07 0.03 0.01 -0.04 0.93 0.99 2j21A1 LEU 188 HD23 0.04 0.03 0.08 -0.04 0.89 1.00 2j21A1 ALA 189 H -0.31 -0.11 0.06 -0.55 8.40 7.50 2j21A1 ALA 189 HA -1.69 0.19 0.57 -0.75 4.34 2.66 2j21A1 ALA 189 HB3 -0.54 0.01 0.02 -0.04 1.41 0.86 2j21A1 PRO 190 HA -0.21 0.12 0.44 -0.51 4.44 4.28 2j21A1 PRO 190 HB2 -0.35 -0.13 0.04 -0.04 2.28 1.80 2j21A1 PRO 190 HB3 -0.18 0.06 0.10 -0.04 2.02 1.96 2j21A1 PRO 190 HG2 -0.51 0.04 0.03 -0.04 2.03 1.55 2j21A1 PRO 190 HG3 -0.27 0.12 0.08 -0.04 2.03 1.91 2j21A1 PRO 190 HD2 -1.17 0.04 0.21 -0.04 3.68 2.72 2j21A1 PRO 190 HD3 -0.78 0.28 0.31 -0.04 3.65 3.42 2j21A1 PRO 191 HA -0.06 0.11 0.37 -0.51 4.44 4.35 2j21A1 PRO 191 HB2 -0.02 0.34 0.14 -0.04 2.28 2.70 2j21A1 PRO 191 HB3 -0.05 -0.09 0.13 -0.04 2.02 1.97 2j21A1 PRO 191 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 2j21A1 PRO 191 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 2j21A1 PRO 191 HD2 -0.09 0.08 0.23 -0.04 3.68 3.86 2j21A1 PRO 191 HD3 -0.09 0.14 0.18 -0.04 3.65 3.84 2j21A1 GLN 192 H -0.01 0.06 -0.35 -0.55 8.47 7.62 2j21A1 GLN 192 HA 0.07 0.12 0.56 -0.75 4.36 4.36 2j21A1 GLN 192 HB2 0.03 0.01 -0.03 -0.04 2.15 2.12 2j21A1 GLN 192 HB3 0.20 0.01 0.08 -0.04 2.02 2.27 2j21A1 GLN 192 HG2 0.08 0.04 -0.01 -0.04 2.40 2.47 2j21A1 GLN 192 HG3 0.05 0.02 -0.08 -0.04 2.39 2.34 2j21A1 GLN 192 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 2j21A1 GLN 192 HE22 0.03 0.02 -0.02 -0.04 7.69 7.69 2j21A1 HIS 193 H 0.11 0.34 -0.31 -0.55 8.41 8.01 2j21A1 HIS 193 HA 0.13 0.04 0.48 -0.75 4.63 4.53 2j21A1 HIS 193 HB2 -0.08 0.14 0.03 -0.04 3.26 3.31 2j21A1 HIS 193 HB3 0.09 0.05 -0.14 -0.04 3.20 3.16 2j21A1 HIS 193 HD2 -0.50 -0.15 -0.11 -0.04 6.97 6.16 2j21A1 HIS 193 HE1 0.11 0.07 0.08 -0.04 7.75 7.98 2j21A1 LEU 194 H 0.12 0.18 0.15 -0.55 8.37 8.27 2j21A1 LEU 194 HA 0.06 0.02 0.32 -0.75 4.35 4.00 2j21A1 LEU 194 HB2 0.05 0.04 -0.13 -0.04 1.64 1.56 2j21A1 LEU 194 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 2j21A1 LEU 194 HG 0.14 -0.01 -0.30 -0.04 1.64 1.43 2j21A1 LEU 194 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 2j21A1 LEU 194 HD23 0.08 0.02 -0.13 -0.04 0.89 0.81 2j21A1 ILE 195 H 0.06 0.08 -0.07 -0.55 8.25 7.77 2j21A1 ILE 195 HA -0.19 0.30 0.92 -0.75 4.18 4.46 2j21A1 ILE 195 HB -0.03 -0.01 -0.00 -0.04 1.89 1.81 2j21A1 ILE 195 HG12 -0.43 0.03 -0.16 -0.04 1.49 0.88 2j21A1 ILE 195 HG13 -0.05 -0.12 -0.11 -0.04 1.21 0.88 2j21A1 ILE 195 HG23 -0.24 0.00 -0.21 -0.04 0.93 0.43 2j21A1 ILE 195 HD13 -0.12 0.01 -0.22 -0.04 0.88 0.50 2j21A1 ARG 196 H -0.01 0.61 0.33 -0.55 8.46 8.83 2j21A1 ARG 196 HA 0.36 0.21 0.91 -0.75 4.34 5.07 2j21A1 ARG 196 HB2 0.06 -0.05 -0.07 -0.04 1.90 1.80 2j21A1 ARG 196 HB3 0.14 0.03 -0.04 -0.04 1.80 1.88 2j21A1 ARG 196 HG2 0.03 0.02 -0.17 -0.04 1.67 1.52 2j21A1 ARG 196 HG3 0.04 0.06 -0.39 -0.04 1.67 1.34 2j21A1 ARG 196 HD2 -0.00 -0.01 -0.14 -0.04 3.22 3.02 2j21A1 ARG 196 HD3 -0.03 -0.08 -0.07 -0.04 3.22 2.99 2j21A1 VAL 197 H 0.21 0.20 0.09 -0.55 8.24 8.20 2j21A1 VAL 197 HA -0.05 0.23 0.93 -0.75 4.13 4.49 2j21A1 VAL 197 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2j21A1 VAL 197 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.58 2j21A1 VAL 197 HG23 -0.13 -0.00 -0.19 -0.04 0.95 0.59 2j21A1 GLU 198 H -0.02 0.80 0.23 -0.55 8.60 9.07 2j21A1 GLU 198 HA 0.01 0.06 0.69 -0.75 4.29 4.30 2j21A1 GLU 198 HB2 0.03 -0.00 -0.16 -0.04 2.09 1.90 2j21A1 GLU 198 HB3 0.03 0.02 -0.00 -0.04 1.99 1.99 2j21A1 GLU 198 HG2 -0.04 0.01 -0.16 -0.04 2.34 2.10 2j21A1 GLU 198 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.25 2j21A1 GLY 199 H -0.01 0.13 0.11 -0.55 8.43 8.12 2j21A1 GLY 199 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 2j21A1 GLY 199 HA3 -0.03 0.05 0.30 -0.51 4.01 3.81 2j21A1 ASN 200 H -0.01 0.21 -0.27 -0.55 8.53 7.91 2j21A1 ASN 200 HA -0.03 0.15 0.75 -0.75 4.76 4.87 2j21A1 ASN 200 HB2 -0.06 0.15 -0.19 -0.04 2.88 2.74 2j21A1 ASN 200 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.69 2j21A1 ASN 200 HD21 -0.08 0.07 -0.02 -0.04 7.03 6.96 2j21A1 ASN 200 HD22 -0.09 0.03 -0.03 -0.04 7.74 7.61 2j21A1 LEU 201 H -0.02 0.21 0.05 -0.55 8.37 8.06 2j21A1 LEU 201 HA 0.00 0.13 0.49 -0.75 4.35 4.21 2j21A1 LEU 201 HB2 -0.02 -0.00 0.07 -0.04 1.64 1.65 2j21A1 LEU 201 HB3 -0.01 0.06 0.11 -0.04 1.64 1.75 2j21A1 LEU 201 HG -0.02 -0.06 0.00 -0.04 1.64 1.53 2j21A1 LEU 201 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 2j21A1 LEU 201 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 2j21A1 ARG 202 H -0.03 -0.01 -0.39 -0.55 8.46 7.48 2j21A1 ARG 202 HA -0.02 0.22 0.76 -0.75 4.34 4.55 2j21A1 ARG 202 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.83 2j21A1 ARG 202 HB3 -0.03 0.03 0.14 -0.04 1.80 1.89 2j21A1 ARG 202 HG2 -0.02 0.06 -0.05 -0.04 1.67 1.61 2j21A1 ARG 202 HG3 -0.03 -0.09 -0.07 -0.04 1.67 1.44 2j21A1 ARG 202 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2j21A1 ARG 202 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.12 2j21A1 ALA 203 H -0.02 0.28 -0.33 -0.55 8.40 7.78 2j21A1 ALA 203 HA -0.09 0.18 0.57 -0.75 4.34 4.24 2j21A1 ALA 203 HB3 -0.08 -0.03 0.03 -0.04 1.41 1.29 2j21A1 GLU 204 H -0.16 0.62 0.42 -0.55 8.60 8.93 2j21A1 GLU 204 HA 0.02 0.16 0.88 -0.75 4.29 4.59 2j21A1 GLU 204 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 2j21A1 GLU 204 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2j21A1 GLU 204 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 2j21A1 GLU 204 HG3 -0.03 0.18 -0.31 -0.04 2.34 2.15 2j21A1 TYR 205 H 0.15 0.23 0.19 -0.55 8.29 8.31 2j21A1 TYR 205 HA 0.04 0.27 1.18 -0.75 4.56 5.29 2j21A1 TYR 205 HB2 -0.17 0.04 0.21 -0.04 3.06 3.09 2j21A1 TYR 205 HB3 -0.38 0.00 0.09 -0.04 2.98 2.65 2j21A1 TYR 205 HD2 -0.04 0.06 -0.08 -0.04 7.15 7.05 2j21A1 TYR 205 HE2 -0.01 0.14 -0.05 -0.04 6.85 6.90 2j21A1 LEU 206 H 0.19 0.68 0.38 -0.55 8.37 9.07 2j21A1 LEU 206 HA 0.11 0.20 1.07 -0.75 4.35 4.97 2j21A1 LEU 206 HB2 0.05 0.02 -0.12 -0.04 1.64 1.55 2j21A1 LEU 206 HB3 0.07 -0.01 0.04 -0.04 1.64 1.69 2j21A1 LEU 206 HG 0.06 -0.03 -0.53 -0.04 1.64 1.11 2j21A1 LEU 206 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2j21A1 LEU 206 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2j21A1 ASP 207 H 0.11 0.23 0.08 -0.55 8.40 8.28 2j21A1 ASP 207 HA 0.23 0.24 0.73 -0.75 4.63 5.09 2j21A1 ASP 207 HB2 0.12 -0.04 0.14 -0.04 2.71 2.89 2j21A1 ASP 207 HB3 0.17 0.06 -0.02 -0.04 2.70 2.87 2j21A1 ASP 208 H 0.08 0.74 0.02 -0.55 8.40 8.69 2j21A1 ASP 208 HA -0.01 0.02 0.41 -0.75 4.63 4.30 2j21A1 ASP 208 HB2 -0.00 0.21 0.08 -0.04 2.71 2.95 2j21A1 ASP 208 HB3 -0.05 -0.25 0.15 -0.04 2.70 2.51 2j21A1 ARG 209 H -0.06 0.14 0.22 -0.55 8.46 8.21 2j21A1 ARG 209 HA -0.11 0.18 0.48 -0.75 4.34 4.13 2j21A1 ARG 209 HB2 -0.07 -0.05 0.11 -0.04 1.90 1.85 2j21A1 ARG 209 HB3 -0.06 0.03 0.08 -0.04 1.80 1.82 2j21A1 ARG 209 HG2 -0.01 0.04 0.13 -0.04 1.67 1.79 2j21A1 ARG 209 HG3 -0.01 -0.01 0.07 -0.04 1.67 1.68 2j21A1 ARG 209 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2j21A1 ARG 209 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 2j21A1 ASN 210 H -0.21 -0.06 -0.12 -0.55 8.53 7.59 2j21A1 ASN 210 HA -0.35 0.29 0.93 -0.75 4.76 4.87 2j21A1 ASN 210 HB2 -0.12 -0.03 0.02 -0.04 2.88 2.70 2j21A1 ASN 210 HB3 -0.12 0.07 0.03 -0.04 2.79 2.73 2j21A1 ASN 210 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.89 2j21A1 ASN 210 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 2j21A1 THR 211 H -0.25 -0.14 -0.04 -0.55 8.28 7.31 2j21A1 THR 211 HA -0.09 0.35 0.90 -0.75 4.39 4.79 2j21A1 THR 211 HB -0.01 0.17 0.07 -0.04 4.32 4.50 2j21A1 THR 211 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.03 2j21A1 PHE 212 H -0.35 0.09 -0.12 -0.55 8.34 7.41 2j21A1 PHE 212 HA 0.04 0.22 0.28 -0.75 4.62 4.40 2j21A1 PHE 212 HB2 -0.01 0.29 0.16 -0.04 3.15 3.55 2j21A1 PHE 212 HB3 0.01 -0.08 0.13 -0.04 3.06 3.08 2j21A1 PHE 212 HD2 0.02 0.07 -0.18 -0.04 7.28 7.15 2j21A1 PHE 212 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.28 2j21A1 PHE 212 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 2j21A1 ARG 213 H 0.01 -0.12 -0.48 -0.55 8.46 7.32 2j21A1 ARG 213 HA -0.12 0.14 0.61 -0.75 4.34 4.21 2j21A1 ARG 213 HB2 -0.02 -0.14 0.03 -0.04 1.90 1.74 2j21A1 ARG 213 HB3 -0.05 0.10 0.08 -0.04 1.80 1.89 2j21A1 ARG 213 HG2 -0.05 -0.01 0.07 -0.04 1.67 1.63 2j21A1 ARG 213 HG3 0.01 0.13 -0.07 -0.04 1.67 1.70 2j21A1 ARG 213 HD2 -0.02 -0.12 -0.01 -0.04 3.22 3.03 2j21A1 ARG 213 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 2j21A1 HIS 214 H -0.19 0.17 0.31 -0.55 8.41 8.15 2j21A1 HIS 214 HA -0.11 0.35 1.02 -0.75 4.63 5.14 2j21A1 HIS 214 HB2 -0.32 -0.05 0.21 -0.04 3.26 3.06 2j21A1 HIS 214 HB3 -1.16 -0.02 0.13 -0.04 3.20 2.12 2j21A1 HIS 214 HD2 -0.03 0.03 -0.20 -0.04 6.97 6.72 2j21A1 HIS 214 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 2j21A1 SER 215 H 0.16 0.50 0.45 -0.55 8.46 9.02 2j21A1 SER 215 HA 0.03 0.18 0.67 -0.75 4.49 4.61 2j21A1 SER 215 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2j21A1 SER 215 HB3 0.01 0.06 -0.07 -0.04 3.93 3.88 2j21A1 VAL 216 H -0.00 0.51 0.39 -0.55 8.24 8.59 2j21A1 VAL 216 HA -0.30 0.30 1.11 -0.75 4.13 4.49 2j21A1 VAL 216 HB -0.26 0.07 -0.00 -0.04 2.12 1.88 2j21A1 VAL 216 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 2j21A1 VAL 216 HG23 -0.65 -0.02 -0.12 -0.04 0.95 0.12 2j21A1 VAL 217 H -0.20 0.71 0.40 -0.55 8.24 8.61 2j21A1 VAL 217 HA -0.03 0.35 1.15 -0.75 4.13 4.85 2j21A1 VAL 217 HB -0.03 -0.07 -0.19 -0.04 2.12 1.80 2j21A1 VAL 217 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 2j21A1 VAL 217 HG23 -0.03 0.00 -0.28 -0.04 0.95 0.60 2j21A1 VAL 218 H -0.02 0.56 0.32 -0.55 8.24 8.55 2j21A1 VAL 218 HA -0.06 0.28 0.86 -0.75 4.13 4.45 2j21A1 VAL 218 HB -0.07 0.08 0.02 -0.04 2.12 2.11 2j21A1 VAL 218 HG13 -0.10 -0.03 -0.21 -0.04 0.97 0.59 2j21A1 VAL 218 HG23 -0.06 0.02 -0.13 -0.04 0.95 0.74 2j21A1 PRO 219 HA -0.01 0.14 0.60 -0.51 4.44 4.66 2j21A1 PRO 219 HB2 -0.05 -0.00 -0.06 -0.04 2.28 2.13 2j21A1 PRO 219 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2j21A1 PRO 219 HG2 -0.04 -0.01 0.04 -0.04 2.03 1.98 2j21A1 PRO 219 HG3 -0.03 0.07 0.01 -0.04 2.03 2.04 2j21A1 PRO 219 HD2 -0.06 0.02 0.11 -0.04 3.68 3.71 2j21A1 PRO 219 HD3 -0.05 0.29 0.10 -0.04 3.65 3.95 2j21A1 TYR 220 H 0.08 0.68 0.22 -0.55 8.29 8.73 2j21A1 TYR 220 HA -0.07 0.03 0.47 -0.75 4.56 4.24 2j21A1 TYR 220 HB2 -0.10 -0.05 -0.23 -0.04 3.06 2.64 2j21A1 TYR 220 HB3 -0.10 0.05 -0.07 -0.04 2.98 2.82 2j21A1 TYR 220 HD2 -0.07 -0.02 -0.25 -0.04 7.15 6.78 2j21A1 TYR 220 HE2 -0.05 -0.03 -0.20 -0.04 6.85 6.54 2j21A1 GLU 221 H -0.68 0.16 0.06 -0.55 8.60 7.59 2j21A1 GLU 221 HA -0.30 0.18 0.81 -0.75 4.29 4.22 2j21A1 GLU 221 HB2 -0.31 -0.07 0.06 -0.04 2.09 1.73 2j21A1 GLU 221 HB3 -0.23 0.08 -0.03 -0.04 1.99 1.76 2j21A1 GLU 221 HG2 -0.14 0.00 -0.13 -0.04 2.34 2.03 2j21A1 GLU 221 HG3 -0.18 0.11 -0.23 -0.04 2.34 2.00 2j21A1 PRO 222 HA -0.13 0.07 0.36 -0.51 4.44 4.24 2j21A1 PRO 222 HB2 -0.05 0.05 -0.06 -0.04 2.28 2.17 2j21A1 PRO 222 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 2j21A1 PRO 222 HG2 0.00 -0.00 0.01 -0.04 2.03 2.00 2j21A1 PRO 222 HG3 0.14 0.07 -0.05 -0.04 2.03 2.15 2j21A1 PRO 222 HD2 -0.12 0.05 0.14 -0.04 3.68 3.70 2j21A1 PRO 222 HD3 -0.14 0.23 0.10 -0.04 3.65 3.80 2j21A1 PRO 223 HA -0.16 0.00 0.24 -0.51 4.44 4.01 2j21A1 PRO 223 HB2 -0.07 0.11 -0.14 -0.04 2.28 2.14 2j21A1 PRO 223 HB3 -0.15 -0.07 -0.33 -0.04 2.02 1.43 2j21A1 PRO 223 HG2 -0.08 0.14 -0.26 -0.04 2.03 1.79 2j21A1 PRO 223 HG3 -0.17 -0.09 -0.34 -0.04 2.03 1.39 2j21A1 PRO 223 HD2 -0.01 0.08 0.07 -0.04 3.68 3.78 2j21A1 PRO 223 HD3 0.03 0.09 0.09 -0.04 3.65 3.82 2j21A1 GLU 224 H -0.11 0.05 0.11 -0.55 8.60 8.11 2j21A1 GLU 224 HA -0.06 0.12 0.49 -0.75 4.29 4.09 2j21A1 GLU 224 HB2 -0.07 0.01 -0.01 -0.04 2.09 1.98 2j21A1 GLU 224 HB3 -0.05 -0.07 0.13 -0.04 1.99 1.96 2j21A1 GLU 224 HG2 -0.08 0.03 0.03 -0.04 2.34 2.28 2j21A1 GLU 224 HG3 -0.10 0.01 0.07 -0.04 2.34 2.28 2j21A1 VAL 225 H -0.04 0.09 0.14 -0.55 8.24 7.88 2j21A1 VAL 225 HA -0.02 0.07 0.41 -0.75 4.13 3.83 2j21A1 VAL 225 HB -0.02 -0.01 0.13 -0.04 2.12 2.17 2j21A1 VAL 225 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 2j21A1 VAL 225 HG23 -0.02 0.01 0.08 -0.04 0.95 0.97 2j21A1 GLY 226 H -0.01 0.16 0.19 -0.55 8.43 8.22 2j21A1 GLY 226 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 2j21A1 GLY 226 HA3 -0.01 0.09 0.58 -0.51 4.01 4.16 2j21A1 SER 227 H -0.03 0.47 -0.17 -0.55 8.46 8.18 2j21A1 SER 227 HA -0.04 0.14 0.97 -0.75 4.49 4.81 2j21A1 SER 227 HB2 -0.07 0.00 -0.17 -0.04 3.95 3.68 2j21A1 SER 227 HB3 -0.09 0.06 -0.01 -0.04 3.93 3.84 2j21A1 ASP 228 H -0.10 0.08 0.16 -0.55 8.40 8.00 2j21A1 ASP 228 HA -0.03 0.24 0.86 -0.75 4.63 4.95 2j21A1 ASP 228 HB2 0.15 -0.03 0.04 -0.04 2.71 2.83 2j21A1 ASP 228 HB3 0.31 0.03 0.10 -0.04 2.70 3.10 2j21A1 CYS 229 H -0.36 0.07 0.11 -0.55 8.50 7.77 2j21A1 CYS 229 HA -0.59 0.25 0.74 -0.75 4.58 4.23 2j21A1 CYS 229 HB2 -1.45 0.19 0.06 -0.04 2.97 1.73 2j21A1 CYS 229 HB3 -3.02 0.02 -0.21 -0.04 2.97 -0.28 2j21A1 THR 230 H -0.39 0.53 0.31 -0.55 8.28 8.18 2j21A1 THR 230 HA -0.25 0.12 0.87 -0.75 4.39 4.37 2j21A1 THR 230 HB -0.18 -0.06 0.10 -0.04 4.32 4.13 2j21A1 THR 230 HG23 -0.27 -0.02 -0.10 -0.04 1.22 0.78 2j21A1 THR 231 H -0.22 0.21 0.13 -0.55 8.28 7.85 2j21A1 THR 231 HA -0.27 0.29 1.07 -0.75 4.39 4.73 2j21A1 THR 231 HB -0.24 -0.01 0.03 -0.04 4.32 4.06 2j21A1 THR 231 HG23 -0.46 -0.01 -0.29 -0.04 1.22 0.41 2j21A1 ILE 232 H -0.29 0.74 0.34 -0.55 8.25 8.49 2j21A1 ILE 232 HA -0.33 0.18 0.88 -0.75 4.18 4.16 2j21A1 ILE 232 HB -0.31 0.01 0.05 -0.04 1.89 1.61 2j21A1 ILE 232 HG12 -0.20 0.05 -0.11 -0.04 1.49 1.19 2j21A1 ILE 232 HG13 -0.15 -0.02 -0.26 -0.04 1.21 0.74 2j21A1 ILE 232 HG23 -0.83 -0.00 -0.20 -0.04 0.93 -0.14 2j21A1 ILE 232 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 2j21A1 HIS 233 H -0.23 0.26 0.10 -0.55 8.41 7.99 2j21A1 HIS 233 HA -0.08 0.21 0.89 -0.75 4.63 4.89 2j21A1 HIS 233 HB2 -0.10 0.07 0.12 -0.04 3.26 3.31 2j21A1 HIS 233 HB3 -0.04 -0.03 -0.09 -0.04 3.20 2.99 2j21A1 HIS 233 HD2 -0.03 -0.02 -0.19 -0.04 6.97 6.69 2j21A1 HIS 233 HE1 -0.08 0.03 -0.10 -0.04 7.75 7.56 2j21A1 TYR 234 H 0.16 0.65 0.24 -0.55 8.29 8.78 2j21A1 TYR 234 HA -0.00 0.27 0.99 -0.75 4.56 5.06 2j21A1 TYR 234 HB2 0.09 0.04 0.05 -0.04 3.06 3.19 2j21A1 TYR 234 HB3 -0.16 -0.00 -0.02 -0.04 2.98 2.76 2j21A1 TYR 234 HD2 0.01 0.12 -0.13 -0.04 7.15 7.10 2j21A1 TYR 234 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 2j21A1 ASN 235 H 0.06 0.59 0.29 -0.55 8.53 8.92 2j21A1 ASN 235 HA 0.11 0.33 0.74 -0.75 4.76 5.18 2j21A1 ASN 235 HB2 0.03 -0.07 -0.07 -0.04 2.88 2.72 2j21A1 ASN 235 HB3 0.03 -0.02 -0.18 -0.04 2.79 2.58 2j21A1 ASN 235 HD21 0.02 -0.01 -0.23 -0.04 7.03 6.77 2j21A1 ASN 235 HD22 0.02 -0.00 -0.20 -0.04 7.74 7.52 2j21A1 TYR 236 H 0.22 0.24 0.15 -0.55 8.29 8.35 2j21A1 TYR 236 HA 0.02 0.27 0.82 -0.75 4.56 4.92 2j21A1 TYR 236 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 2j21A1 TYR 236 HB3 -0.02 -0.01 -0.03 -0.04 2.98 2.88 2j21A1 TYR 236 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 2j21A1 TYR 236 HE2 0.05 0.03 -0.18 -0.04 6.85 6.70 2j21A1 MET 237 H 0.02 0.60 0.23 -0.55 8.47 8.78 2j21A1 MET 237 HA -0.11 0.10 0.68 -0.75 4.52 4.44 2j21A1 MET 237 HB2 -0.02 0.14 0.07 -0.04 2.15 2.30 2j21A1 MET 237 HB3 -0.07 -0.03 0.11 -0.04 2.03 2.00 2j21A1 MET 237 HG2 -0.01 0.15 -0.18 -0.04 2.63 2.54 2j21A1 MET 237 HG3 -0.01 0.06 -0.14 -0.04 2.56 2.42 2j21A1 MET 237 HE3 -0.04 0.01 -0.06 -0.04 2.10 1.97 2j21A1 CYS 238 H -0.07 0.28 -0.15 -0.55 8.50 8.02 2j21A1 CYS 238 HA -0.44 0.00 0.63 -0.75 4.58 4.02 2j21A1 CYS 238 HB2 -0.01 0.09 -0.26 -0.04 2.97 2.74 2j21A1 CYS 238 HB3 0.03 0.00 -0.05 -0.04 2.97 2.91 2j21A1 TYR 239 H 0.11 0.12 0.14 -0.55 8.29 8.11 2j21A1 TYR 239 HA 0.04 0.21 0.62 -0.75 4.56 4.67 2j21A1 TYR 239 HB2 0.10 -0.06 0.10 -0.04 3.06 3.16 2j21A1 TYR 239 HB3 0.06 -0.05 0.10 -0.04 2.98 3.05 2j21A1 TYR 239 HD2 0.13 0.02 -0.13 -0.04 7.15 7.13 2j21A1 TYR 239 HE2 0.11 0.06 -0.15 -0.04 6.85 6.83 2j21A1 SER 240 H 0.18 0.73 0.36 -0.55 8.46 9.19 2j21A1 SER 240 HA 0.09 0.13 0.41 -0.75 4.49 4.37 2j21A1 SER 240 HB2 0.08 0.04 0.13 -0.04 3.95 4.16 2j21A1 SER 240 HB3 0.06 0.10 -0.05 -0.04 3.93 4.00 2j21A1 SER 241 H 0.15 0.06 -0.26 -0.55 8.46 7.87 2j21A1 SER 241 HA 0.06 0.11 0.58 -0.75 4.49 4.49 2j21A1 SER 241 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 2j21A1 SER 241 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 2j21A1 CYS 242 H 0.18 0.42 -0.37 -0.55 8.50 8.18 2j21A1 CYS 242 HA 0.14 0.03 0.35 -0.75 4.58 4.35 2j21A1 CYS 242 HB2 0.19 0.07 0.18 -0.04 2.97 3.37 2j21A1 CYS 242 HB3 0.19 0.08 0.01 -0.04 2.97 3.21 2j21A1 MET 243 H 0.07 0.10 0.23 -0.55 8.47 8.32 2j21A1 MET 243 HA 0.03 0.11 0.55 -0.75 4.52 4.46 2j21A1 MET 243 HB2 0.03 -0.04 0.16 -0.04 2.15 2.26 2j21A1 MET 243 HB3 0.02 0.06 0.07 -0.04 2.03 2.14 2j21A1 MET 243 HG2 0.02 -0.02 0.13 -0.04 2.63 2.72 2j21A1 MET 243 HG3 0.01 0.02 0.07 -0.04 2.56 2.62 2j21A1 MET 243 HE3 0.00 0.00 0.04 -0.04 2.10 2.11 2j21A1 GLY 244 H 0.02 0.21 0.18 -0.55 8.43 8.30 2j21A1 GLY 244 HA2 0.02 0.07 0.38 -0.51 4.01 3.97 2j21A1 GLY 244 HA3 0.04 0.05 0.57 -0.51 4.01 4.16 2j21A1 GLY 245 H 0.06 0.17 -0.54 -0.55 8.43 7.58 2j21A1 GLY 245 HA2 0.09 0.31 0.71 -0.51 4.01 4.60 2j21A1 GLY 245 HA3 0.11 -0.18 0.26 -0.51 4.01 3.69 2j21A1 MET 246 H 0.13 0.06 0.13 -0.55 8.47 8.23 2j21A1 MET 246 HA 0.30 0.13 0.40 -0.75 4.52 4.60 2j21A1 MET 246 HB2 0.12 -0.04 0.18 -0.04 2.15 2.37 2j21A1 MET 246 HB3 0.18 0.15 0.13 -0.04 2.03 2.45 2j21A1 MET 246 HG2 0.15 0.07 0.00 -0.04 2.63 2.80 2j21A1 MET 246 HG3 0.11 -0.03 0.03 -0.04 2.56 2.63 2j21A1 MET 246 HE3 0.07 0.04 -0.30 -0.04 2.10 1.87 2j21A1 ASN 247 H 0.07 0.26 -0.29 -0.55 8.53 8.03 2j21A1 ASN 247 HA 0.03 0.01 0.05 -0.75 4.76 4.09 2j21A1 ASN 247 HB2 -0.01 -0.07 -0.14 -0.04 2.88 2.61 2j21A1 ASN 247 HB3 -0.08 0.16 -0.08 -0.04 2.79 2.75 2j21A1 ASN 247 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.97 2j21A1 ASN 247 HD22 -0.06 0.07 0.04 -0.04 7.74 7.74 2j21A1 ARG 248 H 0.04 0.60 0.08 -0.55 8.46 8.63 2j21A1 ARG 248 HA 0.04 -0.11 0.07 -0.75 4.34 3.58 2j21A1 ARG 248 HB2 -0.00 0.27 0.11 -0.04 1.90 2.23 2j21A1 ARG 248 HB3 0.01 -0.05 0.13 -0.04 1.80 1.85 2j21A1 ARG 248 HG2 0.02 -0.11 -0.04 -0.04 1.67 1.50 2j21A1 ARG 248 HG3 0.02 -0.04 -0.30 -0.04 1.67 1.31 2j21A1 ARG 248 HD2 0.00 0.06 -0.06 -0.04 3.22 3.18 2j21A1 ARG 248 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2j21A1 ARG 249 H -0.01 0.53 -0.46 -0.55 8.46 7.97 2j21A1 ARG 249 HA -0.01 0.07 0.63 -0.75 4.34 4.28 2j21A1 ARG 249 HB2 -0.11 0.08 0.17 -0.04 1.90 1.99 2j21A1 ARG 249 HB3 -0.13 -0.07 0.04 -0.04 1.80 1.60 2j21A1 ARG 249 HG2 -0.35 -0.10 0.01 -0.04 1.67 1.20 2j21A1 ARG 249 HG3 -0.25 0.16 -0.01 -0.04 1.67 1.53 2j21A1 ARG 249 HD2 -1.34 -0.08 0.01 -0.04 3.22 1.76 2j21A1 ARG 249 HD3 -1.08 -0.07 0.00 -0.04 3.22 2.03 2j21A1 PRO 250 HA 0.03 0.07 0.57 -0.51 4.44 4.60 2j21A1 PRO 250 HB2 0.01 0.06 0.05 -0.04 2.28 2.36 2j21A1 PRO 250 HB3 0.01 0.03 0.13 -0.04 2.02 2.16 2j21A1 PRO 250 HG2 0.07 -0.14 0.15 -0.04 2.03 2.07 2j21A1 PRO 250 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 2j21A1 PRO 250 HD2 0.05 0.03 0.30 -0.04 3.68 4.02 2j21A1 PRO 250 HD3 0.03 0.24 0.26 -0.04 3.65 4.14 2j21A1 ILE 251 H -0.03 0.29 0.37 -0.55 8.25 8.32 2j21A1 ILE 251 HA -0.03 0.17 1.21 -0.75 4.18 4.77 2j21A1 ILE 251 HB -0.17 0.09 0.09 -0.04 1.89 1.86 2j21A1 ILE 251 HG12 -0.07 -0.00 0.09 -0.04 1.49 1.47 2j21A1 ILE 251 HG13 -0.12 -0.07 -0.08 -0.04 1.21 0.90 2j21A1 ILE 251 HG23 -0.24 0.02 -0.18 -0.04 0.93 0.49 2j21A1 ILE 251 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.63 2j21A1 LEU 252 H -0.11 0.80 0.39 -0.55 8.37 8.90 2j21A1 LEU 252 HA -0.14 0.17 1.03 -0.75 4.35 4.66 2j21A1 LEU 252 HB2 -0.07 0.00 0.01 -0.04 1.64 1.53 2j21A1 LEU 252 HB3 -0.09 0.04 -0.06 -0.04 1.64 1.49 2j21A1 LEU 252 HG -0.02 -0.08 -0.24 -0.04 1.64 1.27 2j21A1 LEU 252 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 2j21A1 LEU 252 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 2j21A1 THR 253 H -0.50 0.79 0.37 -0.55 8.28 8.39 2j21A1 THR 253 HA -0.22 0.24 1.05 -0.75 4.39 4.70 2j21A1 THR 253 HB -1.55 -0.01 0.09 -0.04 4.32 2.80 2j21A1 THR 253 HG23 -0.26 -0.01 -0.22 -0.04 1.22 0.68 2j21A1 ILE 254 H -0.13 0.82 0.36 -0.55 8.25 8.75 2j21A1 ILE 254 HA -0.03 0.20 1.05 -0.75 4.18 4.64 2j21A1 ILE 254 HB -0.03 -0.04 0.11 -0.04 1.89 1.89 2j21A1 ILE 254 HG12 -0.02 0.00 -0.12 -0.04 1.49 1.31 2j21A1 ILE 254 HG13 -0.07 -0.07 -0.29 -0.04 1.21 0.74 2j21A1 ILE 254 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 2j21A1 ILE 254 HD13 -0.02 0.06 -0.20 -0.04 0.88 0.68 2j21A1 ILE 255 H 0.11 0.67 0.30 -0.55 8.25 8.78 2j21A1 ILE 255 HA 0.08 0.39 1.16 -0.75 4.18 5.07 2j21A1 ILE 255 HB 0.29 -0.08 0.03 -0.04 1.89 2.09 2j21A1 ILE 255 HG12 0.19 -0.03 -0.27 -0.04 1.49 1.33 2j21A1 ILE 255 HG13 0.33 -0.02 -0.16 -0.04 1.21 1.32 2j21A1 ILE 255 HG23 0.31 0.00 -0.24 -0.04 0.93 0.95 2j21A1 ILE 255 HD13 0.02 0.02 -0.16 -0.04 0.88 0.72 2j21A1 THR 256 H 0.05 0.64 0.33 -0.55 8.28 8.76 2j21A1 THR 256 HA 0.05 0.00 1.26 -0.75 4.39 4.95 2j21A1 THR 256 HB -0.01 0.00 -0.02 -0.04 4.32 4.25 2j21A1 THR 256 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2j21A1 LEU 257 H -0.31 0.63 0.29 -0.55 8.37 8.44 2j21A1 LEU 257 HA -0.34 0.30 0.86 -0.75 4.35 4.41 2j21A1 LEU 257 HB2 -1.73 0.00 -0.02 -0.04 1.64 -0.15 2j21A1 LEU 257 HB3 -0.57 -0.13 0.09 -0.04 1.64 0.99 2j21A1 LEU 257 HG -0.36 0.03 -0.07 -0.04 1.64 1.20 2j21A1 LEU 257 HD13 -0.47 0.04 -0.08 -0.04 0.93 0.38 2j21A1 LEU 257 HD23 -0.38 -0.01 -0.10 -0.04 0.89 0.36 2j21A1 GLU 258 H -0.13 0.73 0.34 -0.55 8.60 8.99 2j21A1 GLU 258 HA -0.05 0.19 1.01 -0.75 4.29 4.68 2j21A1 GLU 258 HB2 -0.05 -0.00 -0.08 -0.04 2.09 1.92 2j21A1 GLU 258 HB3 -0.03 -0.08 -0.14 -0.04 1.99 1.70 2j21A1 GLU 258 HG2 -0.03 0.02 -0.33 -0.04 2.34 1.96 2j21A1 GLU 258 HG3 -0.05 -0.04 -0.44 -0.04 2.34 1.77 2j21A1 ASP 259 H -0.02 0.46 0.15 -0.55 8.40 8.44 2j21A1 ASP 259 HA -0.05 0.22 0.67 -0.75 4.63 4.71 2j21A1 ASP 259 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.78 2j21A1 ASP 259 HB3 -0.01 0.09 0.04 -0.04 2.70 2.78 2j21A1 SER 260 H -0.02 0.15 0.06 -0.55 8.46 8.11 2j21A1 SER 260 HA -0.02 0.27 0.37 -0.75 4.49 4.35 2j21A1 SER 260 HB2 -0.01 0.02 0.11 -0.04 3.95 4.02 2j21A1 SER 260 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 2j21A1 SER 261 H -0.01 -0.05 -0.35 -0.55 8.46 7.51 2j21A1 SER 261 HA -0.01 0.21 0.66 -0.75 4.49 4.60 2j21A1 SER 261 HB2 -0.01 -0.11 -0.02 -0.04 3.95 3.77 2j21A1 SER 261 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2j21A1 GLY 262 H -0.02 0.40 -0.35 -0.55 8.43 7.92 2j21A1 GLY 262 HA2 -0.02 0.08 0.19 -0.51 4.01 3.75 2j21A1 GLY 262 HA3 -0.01 0.17 0.59 -0.51 4.01 4.24 2j21A1 ASN 263 H -0.01 -0.08 -0.18 -0.55 8.53 7.72 2j21A1 ASN 263 HA -0.00 0.14 0.49 -0.75 4.76 4.63 2j21A1 ASN 263 HB2 0.01 -0.09 -0.01 -0.04 2.88 2.75 2j21A1 ASN 263 HB3 0.01 0.08 0.02 -0.04 2.79 2.86 2j21A1 ASN 263 HD21 -0.00 0.06 -0.05 -0.04 7.03 7.00 2j21A1 ASN 263 HD22 0.00 -0.07 -0.03 -0.04 7.74 7.61 2j21A1 LEU 264 H 0.01 0.11 0.15 -0.55 8.37 8.10 2j21A1 LEU 264 HA 0.02 0.14 0.52 -0.75 4.35 4.28 2j21A1 LEU 264 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2j21A1 LEU 264 HB3 0.03 -0.03 0.13 -0.04 1.64 1.73 2j21A1 LEU 264 HG 0.26 -0.02 -0.41 -0.04 1.64 1.43 2j21A1 LEU 264 HD13 0.09 0.02 -0.05 -0.04 0.93 0.95 2j21A1 LEU 264 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2j21A1 LEU 265 H 0.00 0.68 0.48 -0.55 8.37 8.99 2j21A1 LEU 265 HA 0.12 0.13 0.96 -0.75 4.35 4.80 2j21A1 LEU 265 HB2 -0.10 0.06 -0.16 -0.04 1.64 1.41 2j21A1 LEU 265 HB3 0.08 -0.08 0.02 -0.04 1.64 1.62 2j21A1 LEU 265 HG -0.01 -0.01 -0.26 -0.04 1.64 1.31 2j21A1 LEU 265 HD13 -0.10 0.00 -0.22 -0.04 0.93 0.56 2j21A1 LEU 265 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 2j21A1 GLY 266 H -0.02 0.34 0.39 -0.55 8.43 8.59 2j21A1 GLY 266 HA2 -0.09 0.15 0.46 -0.51 4.01 4.02 2j21A1 GLY 266 HA3 -0.06 0.05 0.34 -0.51 4.01 3.84 2j21A1 ARG 267 H 0.28 0.74 0.39 -0.55 8.46 9.31 2j21A1 ARG 267 HA 0.26 0.22 0.95 -0.75 4.34 5.02 2j21A1 ARG 267 HB2 0.18 -0.07 -0.21 -0.04 1.90 1.76 2j21A1 ARG 267 HB3 0.21 0.08 0.04 -0.04 1.80 2.09 2j21A1 ARG 267 HG2 0.13 0.05 -0.23 -0.04 1.67 1.58 2j21A1 ARG 267 HG3 0.11 -0.03 -0.06 -0.04 1.67 1.65 2j21A1 ARG 267 HD2 0.09 0.23 -0.42 -0.04 3.22 3.07 2j21A1 ARG 267 HD3 0.06 0.10 -0.28 -0.04 3.22 3.06 2j21A1 ASP 268 H 0.27 0.71 0.40 -0.55 8.40 9.22 2j21A1 ASP 268 HA 0.14 0.08 0.60 -0.75 4.63 4.70 2j21A1 ASP 268 HB2 0.02 0.04 -0.15 -0.04 2.71 2.58 2j21A1 ASP 268 HB3 0.11 -0.01 0.01 -0.04 2.70 2.77 2j21A1 SER 269 H 0.18 0.28 0.27 -0.55 8.46 8.65 2j21A1 SER 269 HA 0.09 0.19 0.84 -0.75 4.49 4.85 2j21A1 SER 269 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 2j21A1 SER 269 HB3 0.05 0.04 -0.20 -0.04 3.93 3.77 2j21A1 PHE 270 H -0.26 0.57 0.39 -0.55 8.34 8.49 2j21A1 PHE 270 HA 0.06 0.17 0.66 -0.75 4.62 4.76 2j21A1 PHE 270 HB2 0.05 0.04 -0.01 -0.04 3.15 3.19 2j21A1 PHE 270 HB3 0.13 0.05 -0.09 -0.04 3.06 3.12 2j21A1 PHE 270 HD2 0.12 0.08 -0.28 -0.04 7.28 7.15 2j21A1 PHE 270 HE2 0.12 -0.02 -0.16 -0.04 7.38 7.28 2j21A1 PHE 270 HZ 0.12 -0.01 -0.15 -0.04 7.32 7.25 2j21A1 GLU 271 H 0.12 0.69 0.45 -0.55 8.60 9.31 2j21A1 GLU 271 HA -0.07 0.17 0.92 -0.75 4.29 4.56 2j21A1 GLU 271 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 2j21A1 GLU 271 HB3 -0.04 -0.01 0.16 -0.04 1.99 2.05 2j21A1 GLU 271 HG2 -0.12 -0.08 -0.11 -0.04 2.34 1.99 2j21A1 GLU 271 HG3 -0.06 0.18 0.19 -0.04 2.34 2.61 2j21A1 VAL 272 H -0.12 0.60 0.37 -0.55 8.24 8.54 2j21A1 VAL 272 HA -0.16 0.29 1.06 -0.75 4.13 4.56 2j21A1 VAL 272 HB -0.26 -0.05 -0.04 -0.04 2.12 1.73 2j21A1 VAL 272 HG13 -0.65 -0.03 -0.25 -0.04 0.97 -0.01 2j21A1 VAL 272 HG23 -0.09 0.01 -0.29 -0.04 0.95 0.54 2j21A1 ARG 273 H -0.31 0.73 0.33 -0.55 8.46 8.66 2j21A1 ARG 273 HA -0.09 0.14 0.86 -0.75 4.34 4.49 2j21A1 ARG 273 HB2 -0.20 0.08 -0.02 -0.04 1.90 1.71 2j21A1 ARG 273 HB3 -0.28 -0.02 0.13 -0.04 1.80 1.60 2j21A1 ARG 273 HG2 0.10 -0.08 -0.41 -0.04 1.67 1.23 2j21A1 ARG 273 HG3 0.04 0.03 -0.04 -0.04 1.67 1.66 2j21A1 ARG 273 HD2 0.16 0.09 -0.08 -0.04 3.22 3.35 2j21A1 ARG 273 HD3 0.42 -0.03 -0.12 -0.04 3.22 3.45 2j21A1 VAL 274 H -0.00 0.15 0.12 -0.55 8.24 7.95 2j21A1 VAL 274 HA 0.02 0.36 0.83 -0.75 4.13 4.59 2j21A1 VAL 274 HB 0.06 -0.25 0.29 -0.04 2.12 2.17 2j21A1 VAL 274 HG13 -0.02 0.03 -0.25 -0.04 0.97 0.69 2j21A1 VAL 274 HG23 -0.10 0.02 -0.10 -0.04 0.95 0.73 2j21A1 CYS 275 H 0.18 0.91 0.34 -0.55 8.50 9.37 2j21A1 CYS 275 HA 0.27 0.05 0.82 -0.75 4.58 4.97 2j21A1 CYS 275 HB2 0.11 -0.13 -0.01 -0.04 2.97 2.90 2j21A1 CYS 275 HB3 0.14 0.07 -0.30 -0.04 2.97 2.84 2j21A1 ALA 276 H 0.02 0.13 0.13 -0.55 8.40 8.14 2j21A1 ALA 276 HA 0.19 0.13 0.50 -0.75 4.34 4.40 2j21A1 ALA 276 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2j21A1 CYS 277 H 0.08 0.01 -0.18 -0.55 8.50 7.86 2j21A1 CYS 277 HA 0.08 0.00 0.97 -0.75 4.58 4.87 2j21A1 CYS 277 HB2 0.04 0.00 -0.09 -0.04 2.97 2.88 2j21A1 CYS 277 HB3 0.05 0.00 0.16 -0.04 2.97 3.13 2j21A1 PRO 278 HA 0.20 -0.00 0.23 -0.51 4.44 4.36 2j21A1 PRO 278 HB2 0.09 0.11 -0.23 -0.04 2.28 2.21 2j21A1 PRO 278 HB3 0.20 0.04 -0.38 -0.04 2.02 1.84 2j21A1 PRO 278 HG2 0.11 0.16 -0.20 -0.04 2.03 2.05 2j21A1 PRO 278 HG3 0.15 0.01 -0.43 -0.04 2.03 1.72 2j21A1 PRO 278 HD2 0.09 0.35 0.13 -0.04 3.68 4.21 2j21A1 PRO 278 HD3 0.12 0.25 -0.46 -0.04 3.65 3.52 2j21A1 GLY 279 H 0.08 0.30 -0.21 -0.55 8.43 8.06 2j21A1 GLY 279 HA2 0.20 0.07 0.32 -0.51 4.01 4.09 2j21A1 GLY 279 HA3 0.12 0.14 0.25 -0.51 4.01 4.01 2j21A1 ARG 280 H 0.06 0.12 -0.21 -0.55 8.46 7.87 2j21A1 ARG 280 HA -0.00 0.09 0.43 -0.75 4.34 4.10 2j21A1 ARG 280 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 2j21A1 ARG 280 HB3 0.03 0.03 0.12 -0.04 1.80 1.94 2j21A1 ARG 280 HG2 -0.01 -0.00 -0.35 -0.04 1.67 1.27 2j21A1 ARG 280 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 2j21A1 ARG 280 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2j21A1 ARG 280 HD3 0.01 0.02 -0.01 -0.04 3.22 3.19 2j21A1 ASP 281 H 0.03 0.44 -0.09 -0.55 8.40 8.23 2j21A1 ASP 281 HA -0.01 0.05 0.39 -0.75 4.63 4.30 2j21A1 ASP 281 HB2 0.17 0.05 -0.00 -0.04 2.71 2.89 2j21A1 ASP 281 HB3 0.22 0.02 -0.03 -0.04 2.70 2.87 2j21A1 TRP 282 H -0.15 0.60 -0.24 -0.55 7.97 7.63 2j21A1 TRP 282 HA -1.55 0.03 0.38 -0.75 4.62 2.72 2j21A1 TRP 282 HB2 -1.05 -0.02 0.02 -0.04 3.23 2.14 2j21A1 TRP 282 HB3 -0.40 0.15 0.13 -0.04 3.23 3.07 2j21A1 TRP 282 HD1 -0.28 -0.02 -0.05 -0.04 7.22 6.83 2j21A1 TRP 282 HE1 -0.09 -0.06 -0.05 -0.04 10.20 9.96 2j21A1 TRP 282 HE3 -0.13 0.12 0.04 -0.04 7.59 7.58 2j21A1 TRP 282 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.33 2j21A1 TRP 282 HZ3 -0.04 0.00 -0.03 -0.04 7.13 7.02 2j21A1 TRP 282 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.10 2j21A1 ARG 283 H -0.23 0.46 -0.13 -0.55 8.46 8.00 2j21A1 ARG 283 HA -1.02 0.02 0.39 -0.75 4.34 2.97 2j21A1 ARG 283 HB2 -0.22 0.10 0.16 -0.04 1.90 1.91 2j21A1 ARG 283 HB3 -0.33 -0.03 0.02 -0.04 1.80 1.42 2j21A1 ARG 283 HG2 -0.88 -0.05 0.03 -0.04 1.67 0.73 2j21A1 ARG 283 HG3 -0.13 0.26 0.12 -0.04 1.67 1.88 2j21A1 ARG 283 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2j21A1 ARG 283 HD3 -0.16 -0.02 -0.01 -0.04 3.22 2.99 2j21A1 THR 284 H -0.19 0.47 -0.20 -0.55 8.28 7.82 2j21A1 THR 284 HA -0.13 0.02 0.40 -0.75 4.39 3.93 2j21A1 THR 284 HB -0.05 0.07 0.14 -0.04 4.32 4.44 2j21A1 THR 284 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 2j21A1 GLU 285 H -0.12 0.59 -0.11 -0.55 8.60 8.42 2j21A1 GLU 285 HA -0.00 0.01 0.40 -0.75 4.29 3.94 2j21A1 GLU 285 HB2 0.14 0.06 0.11 -0.04 2.09 2.35 2j21A1 GLU 285 HB3 0.16 -0.02 0.00 -0.04 1.99 2.09 2j21A1 GLU 285 HG2 0.10 -0.04 -0.01 -0.04 2.34 2.35 2j21A1 GLU 285 HG3 0.15 0.16 0.08 -0.04 2.34 2.68 2j21A1 GLU 286 H -0.32 0.54 -0.23 -0.55 8.60 8.05 2j21A1 GLU 286 HA -0.10 -0.02 0.35 -0.75 4.29 3.77 2j21A1 GLU 286 HB2 -0.57 0.08 0.14 -0.04 2.09 1.69 2j21A1 GLU 286 HB3 -0.29 -0.05 -0.02 -0.04 1.99 1.59 2j21A1 GLU 286 HG2 -0.39 0.05 0.01 -0.04 2.34 1.97 2j21A1 GLU 286 HG3 -1.33 -0.07 -0.09 -0.04 2.34 0.82 2j21A1 GLU 287 H -0.21 0.48 -0.23 -0.55 8.60 8.09 2j21A1 GLU 287 HA -0.11 -0.03 0.39 -0.75 4.29 3.78 2j21A1 GLU 287 HB2 -0.15 -0.01 0.13 -0.04 2.09 2.02 2j21A1 GLU 287 HB3 -0.11 0.16 0.23 -0.04 1.99 2.24 2j21A1 GLU 287 HG2 -0.08 -0.07 -0.02 -0.04 2.34 2.13 2j21A1 GLU 287 HG3 -0.06 0.00 -0.23 -0.04 2.34 2.01 2j21A1 ASN 288 H -0.07 0.56 -0.08 -0.55 8.53 8.40 2j21A1 ASN 288 HA -0.03 -0.02 0.18 -0.75 4.76 4.14 2j21A1 ASN 288 HB2 -0.02 0.10 0.08 -0.04 2.88 3.00 2j21A1 ASN 288 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 2j21A1 ASN 288 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.91 2j21A1 ASN 288 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69