============================================================================= 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 2 0.840 41.110 31.089 15.907 -99.200 -91.000 TYR 9 0.840 18.273 34.134 19.533 -99.200 -91.000 PHE 16 1.000 12.164 22.709 23.426 -99.200 -91.000 PHE 17 1.000 14.084 20.801 15.536 -99.200 -91.000 HIS 18 0.900 15.739 16.946 22.968 -99.200 -91.000 TRP 25 1.040 38.776 16.743 12.776 -99.200 -91.000 TRP6 25 1.020 38.510 14.412 12.474 -99.200 -91.000 TYR 27 0.840 42.761 17.127 11.078 -99.200 -91.000 TRP 33 1.040 30.893 21.070 21.243 -99.200 -91.000 TRP6 33 1.020 29.921 23.075 20.450 -99.200 -91.000 HIS 40 0.900 24.521 24.078 23.560 -99.200 -91.000 PHE 55 1.000 20.691 22.006 18.708 -99.200 -91.000 HIS 56 0.900 15.467 13.111 17.323 -99.200 -91.000 PHE 63 1.000 19.265 21.711 13.747 -99.200 -91.000 PHE 67 1.000 27.751 26.314 15.427 -99.200 -91.000 HIS 70 0.900 40.017 26.033 5.766 -99.200 -91.000 TYR 72 0.840 45.645 30.930 10.500 -99.200 -91.000 TRP 75 1.040 34.682 25.371 9.494 -99.200 -91.000 TRP6 75 1.020 33.117 23.606 9.228 -99.200 -91.000 TYR 95 0.840 31.139 19.383 8.036 -99.200 -91.000 TYR 96 0.840 37.851 18.582 9.667 -99.200 -91.000 TYR 112 0.840 24.475 26.464 4.447 -99.200 -91.000 PHE 122 1.000 16.394 22.838 10.552 -99.200 -91.000 TYR 126 0.840 30.317 31.848 13.119 -99.200 -91.000 HIS 135 0.900 30.563 36.082 21.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofeB1 THR 1 HA 0.04 0.04 -0.01 -0.75 4.39 3.71 2ofeB1 THR 1 HB -0.01 0.05 -0.02 -0.04 4.32 4.31 2ofeB1 THR 1 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 2ofeB1 TYR 2 H 0.16 0.41 0.15 -0.55 8.29 8.46 2ofeB1 TYR 2 HA 0.00 0.27 0.94 -0.75 4.56 5.03 2ofeB1 TYR 2 HB2 0.01 -0.05 -0.04 -0.04 3.06 2.93 2ofeB1 TYR 2 HB3 0.00 0.02 -0.13 -0.04 2.98 2.83 2ofeB1 TYR 2 HD2 0.04 0.01 -0.23 -0.04 7.15 6.93 2ofeB1 TYR 2 HE2 0.11 0.01 -0.16 -0.04 6.85 6.77 2ofeB1 LYS 3 H 0.05 0.71 0.33 -0.55 8.42 8.96 2ofeB1 LYS 3 HA -0.05 0.34 1.12 -0.75 4.32 4.97 2ofeB1 LYS 3 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 2ofeB1 LYS 3 HB3 -0.04 -0.03 0.16 -0.04 1.79 1.83 2ofeB1 LYS 3 HG2 -0.10 -0.01 -0.26 -0.04 1.46 1.05 2ofeB1 LYS 3 HG3 -0.07 0.00 -0.13 -0.04 1.46 1.22 2ofeB1 LYS 3 HD2 -0.04 -0.02 -0.09 -0.04 1.69 1.50 2ofeB1 LYS 3 HD3 -0.05 -0.05 -0.15 -0.04 1.68 1.40 2ofeB1 LYS 3 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.78 2ofeB1 LYS 3 HE3 -0.02 0.04 -0.09 -0.04 2.99 2.87 2ofeB1 ILE 4 H -0.14 0.73 0.31 -0.55 8.25 8.60 2ofeB1 ILE 4 HA -0.07 0.28 0.85 -0.75 4.18 4.48 2ofeB1 ILE 4 HB -0.16 -0.06 0.06 -0.04 1.89 1.69 2ofeB1 ILE 4 HG12 0.15 0.05 -0.14 -0.04 1.49 1.52 2ofeB1 ILE 4 HG13 0.01 -0.03 -0.53 -0.04 1.21 0.61 2ofeB1 ILE 4 HG23 -0.07 -0.02 -0.26 -0.04 0.93 0.54 2ofeB1 ILE 4 HD13 0.08 0.01 -0.22 -0.04 0.88 0.71 2ofeB1 THR 5 H -0.25 0.71 0.31 -0.55 8.28 8.50 2ofeB1 THR 5 HA -0.06 0.18 0.94 -0.75 4.39 4.69 2ofeB1 THR 5 HB -0.29 -0.01 0.17 -0.04 4.32 4.15 2ofeB1 THR 5 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 2ofeB1 VAL 6 H 0.02 0.77 0.33 -0.55 8.24 8.81 2ofeB1 VAL 6 HA -0.08 0.33 1.01 -0.75 4.13 4.63 2ofeB1 VAL 6 HB 0.02 -0.04 0.17 -0.04 2.12 2.23 2ofeB1 VAL 6 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.64 2ofeB1 VAL 6 HG23 -0.77 0.01 -0.22 -0.04 0.95 -0.07 2ofeB1 ARG 7 H 0.07 0.66 0.45 -0.55 8.46 9.09 2ofeB1 ARG 7 HA 0.02 0.15 0.98 -0.75 4.34 4.74 2ofeB1 ARG 7 HB2 0.19 -0.01 0.19 -0.04 1.90 2.23 2ofeB1 ARG 7 HB3 -0.05 0.03 -0.00 -0.04 1.80 1.73 2ofeB1 ARG 7 HG2 0.01 0.06 -0.01 -0.04 1.67 1.70 2ofeB1 ARG 7 HG3 0.07 -0.03 -0.20 -0.04 1.67 1.47 2ofeB1 ARG 7 HD2 0.14 -0.02 -0.06 -0.04 3.22 3.24 2ofeB1 ARG 7 HD3 0.13 -0.01 -0.03 -0.04 3.22 3.27 2ofeB1 VAL 8 H -0.00 0.25 0.21 -0.55 8.24 8.14 2ofeB1 VAL 8 HA 0.07 0.23 0.96 -0.75 4.13 4.63 2ofeB1 VAL 8 HB 0.07 0.03 0.17 -0.04 2.12 2.35 2ofeB1 VAL 8 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.68 2ofeB1 VAL 8 HG23 0.24 0.00 -0.06 -0.04 0.95 1.09 2ofeB1 TYR 9 H 0.19 0.81 0.40 -0.55 8.29 9.14 2ofeB1 TYR 9 HA 0.02 0.16 0.92 -0.75 4.56 4.91 2ofeB1 TYR 9 HB2 -0.02 -0.04 0.18 -0.04 3.06 3.14 2ofeB1 TYR 9 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.92 2ofeB1 TYR 9 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 2ofeB1 TYR 9 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 2ofeB1 GLN 10 H 0.06 0.27 0.11 -0.55 8.47 8.36 2ofeB1 GLN 10 HA 0.02 0.06 0.99 -0.75 4.36 4.69 2ofeB1 GLN 10 HB2 0.10 0.06 0.17 -0.04 2.15 2.44 2ofeB1 GLN 10 HB3 0.10 0.01 0.04 -0.04 2.02 2.13 2ofeB1 GLN 10 HG2 -0.02 -0.04 -0.07 -0.04 2.40 2.23 2ofeB1 GLN 10 HG3 -0.01 0.05 -0.08 -0.04 2.39 2.31 2ofeB1 GLN 10 HE21 -1.22 0.24 0.14 -0.04 6.97 6.09 2ofeB1 GLN 10 HE22 -0.20 -0.01 0.04 -0.04 7.69 7.48 2ofeB1 THR 11 H 0.02 0.39 0.26 -0.55 8.28 8.40 2ofeB1 THR 11 HA 0.06 0.19 0.63 -0.75 4.39 4.51 2ofeB1 THR 11 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 2ofeB1 THR 11 HG23 0.02 0.02 -0.15 -0.04 1.22 1.07 2ofeB1 ASN 12 H 0.05 0.05 -0.01 -0.55 8.53 8.07 2ofeB1 ASN 12 HA 0.03 0.30 0.98 -0.75 4.76 5.31 2ofeB1 ASN 12 HB2 -0.02 0.07 -0.03 -0.04 2.88 2.86 2ofeB1 ASN 12 HB3 0.04 -0.11 0.13 -0.04 2.79 2.80 2ofeB1 ASN 12 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2ofeB1 ASN 12 HD22 -0.04 0.43 -0.01 -0.04 7.74 8.08 2ofeB1 PRO 13 HA 0.10 0.14 0.40 -0.51 4.44 4.58 2ofeB1 PRO 13 HB2 0.04 0.02 0.01 -0.04 2.28 2.30 2ofeB1 PRO 13 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2ofeB1 PRO 13 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 2ofeB1 PRO 13 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 2ofeB1 PRO 13 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 2ofeB1 PRO 13 HD3 0.04 0.38 0.19 -0.04 3.65 4.22 2ofeB1 ASN 14 H 0.05 0.05 -0.60 -0.55 8.53 7.49 2ofeB1 ASN 14 HA 0.04 0.17 0.61 -0.75 4.76 4.82 2ofeB1 ASN 14 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 2ofeB1 ASN 14 HB3 0.02 -0.01 0.02 -0.04 2.79 2.79 2ofeB1 ASN 14 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 2ofeB1 ASN 14 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2ofeB1 ALA 15 H 0.11 0.47 -0.23 -0.55 8.40 8.21 2ofeB1 ALA 15 HA 0.03 0.07 0.40 -0.75 4.34 4.09 2ofeB1 ALA 15 HB3 -0.00 -0.01 -0.07 -0.04 1.41 1.29 2ofeB1 PHE 16 H 0.04 0.11 0.11 -0.55 8.34 8.04 2ofeB1 PHE 16 HA 0.15 0.15 0.68 -0.75 4.62 4.85 2ofeB1 PHE 16 HB2 0.05 0.08 -0.08 -0.04 3.15 3.16 2ofeB1 PHE 16 HB3 0.05 -0.07 0.11 -0.04 3.06 3.11 2ofeB1 PHE 16 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.28 2ofeB1 PHE 16 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.38 2ofeB1 PHE 16 HZ 0.09 -0.02 0.02 -0.04 7.32 7.37 2ofeB1 PHE 17 H -0.02 0.16 0.06 -0.55 8.34 7.99 2ofeB1 PHE 17 HA 0.03 0.28 0.69 -0.75 4.62 4.86 2ofeB1 PHE 17 HB2 -0.01 -0.00 -0.04 -0.04 3.15 3.06 2ofeB1 PHE 17 HB3 0.16 -0.00 -0.18 -0.04 3.06 3.00 2ofeB1 PHE 17 HD2 0.10 0.02 -0.34 -0.04 7.28 7.01 2ofeB1 PHE 17 HE2 0.16 -0.00 -0.34 -0.04 7.38 7.15 2ofeB1 PHE 17 HZ 0.26 -0.03 -0.17 -0.04 7.32 7.34 2ofeB1 HIS 18 H -0.08 0.53 0.35 -0.55 8.41 8.67 2ofeB1 HIS 18 HA 0.13 0.17 0.65 -0.75 4.63 4.83 2ofeB1 HIS 18 HB2 0.08 0.06 0.12 -0.04 3.26 3.49 2ofeB1 HIS 18 HB3 0.14 0.03 -0.09 -0.04 3.20 3.23 2ofeB1 HIS 18 HD2 0.00 0.18 -0.17 -0.04 6.97 6.93 2ofeB1 HIS 18 HE1 0.12 -0.06 -0.08 -0.04 7.75 7.69 2ofeB1 PRO 19 HA -1.01 0.16 0.69 -0.51 4.44 3.76 2ofeB1 PRO 19 HB2 -0.48 0.01 0.00 -0.04 2.28 1.78 2ofeB1 PRO 19 HB3 -1.10 0.01 0.08 -0.04 2.02 0.96 2ofeB1 PRO 19 HG2 -0.04 0.04 0.11 -0.04 2.03 2.10 2ofeB1 PRO 19 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 2ofeB1 PRO 19 HD2 0.14 0.12 0.23 -0.04 3.68 4.13 2ofeB1 PRO 19 HD3 0.15 0.13 0.15 -0.04 3.65 4.04 2ofeB1 VAL 20 H -0.41 0.74 0.50 -0.55 8.24 8.51 2ofeB1 VAL 20 HA -0.11 0.23 0.96 -0.75 4.13 4.46 2ofeB1 VAL 20 HB -0.12 -0.03 0.13 -0.04 2.12 2.05 2ofeB1 VAL 20 HG13 -0.20 0.04 -0.15 -0.04 0.97 0.63 2ofeB1 VAL 20 HG23 -0.16 -0.01 -0.20 -0.04 0.95 0.54 2ofeB1 GLU 21 H -0.33 0.26 0.27 -0.55 8.60 8.26 2ofeB1 GLU 21 HA -0.13 0.14 0.55 -0.75 4.29 4.09 2ofeB1 GLU 21 HB2 -0.12 0.13 -0.24 -0.04 2.09 1.82 2ofeB1 GLU 21 HB3 -0.14 -0.14 0.05 -0.04 1.99 1.72 2ofeB1 GLU 21 HG2 -0.05 0.02 -0.08 -0.04 2.34 2.18 2ofeB1 GLU 21 HG3 -0.05 0.15 0.12 -0.04 2.34 2.51 2ofeB1 LYS 22 H -0.13 0.26 0.10 -0.55 8.42 8.10 2ofeB1 LYS 22 HA -0.45 0.33 0.99 -0.75 4.32 4.43 2ofeB1 LYS 22 HB2 -0.20 0.01 0.13 -0.04 1.87 1.77 2ofeB1 LYS 22 HB3 -1.11 0.05 0.03 -0.04 1.79 0.72 2ofeB1 LYS 22 HG2 -0.63 0.08 -0.18 -0.04 1.46 0.68 2ofeB1 LYS 22 HG3 -0.29 -0.08 -0.31 -0.04 1.46 0.73 2ofeB1 LYS 22 HD2 -0.50 0.02 -0.08 -0.04 1.69 1.10 2ofeB1 LYS 22 HD3 -0.22 0.01 -0.10 -0.04 1.68 1.32 2ofeB1 LYS 22 HE2 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2ofeB1 LYS 22 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 2ofeB1 THR 23 H 0.11 0.58 0.29 -0.55 8.28 8.71 2ofeB1 THR 23 HA 0.19 0.23 0.90 -0.75 4.39 4.95 2ofeB1 THR 23 HB 0.18 0.06 -0.02 -0.04 4.32 4.50 2ofeB1 THR 23 HG23 0.06 -0.02 -0.25 -0.04 1.22 0.97 2ofeB1 VAL 24 H 0.20 0.24 0.15 -0.55 8.24 8.29 2ofeB1 VAL 24 HA 0.21 0.21 1.02 -0.75 4.13 4.81 2ofeB1 VAL 24 HB 0.08 -0.01 0.05 -0.04 2.12 2.20 2ofeB1 VAL 24 HG13 -0.01 0.07 -0.23 -0.04 0.97 0.76 2ofeB1 VAL 24 HG23 0.08 0.01 -0.37 -0.04 0.95 0.62 2ofeB1 TRP 25 H 0.32 0.63 0.26 -0.55 7.97 8.64 2ofeB1 TRP 25 HA -0.04 0.05 0.55 -0.75 4.62 4.44 2ofeB1 TRP 25 HB2 0.07 0.01 -0.01 -0.04 3.23 3.26 2ofeB1 TRP 25 HB3 -0.06 -0.09 0.15 -0.04 3.23 3.19 2ofeB1 TRP 25 HD1 -0.87 0.09 0.04 -0.04 7.22 6.43 2ofeB1 TRP 25 HE1 -2.98 0.09 0.02 -0.04 10.20 7.30 2ofeB1 TRP 25 HE3 -0.04 0.02 -0.03 -0.04 7.59 7.49 2ofeB1 TRP 25 HZ2 -0.54 0.06 0.01 -0.04 7.44 6.94 2ofeB1 TRP 25 HZ3 -0.04 0.01 0.01 -0.04 7.13 7.06 2ofeB1 TRP 25 HH2 -0.08 0.03 0.00 -0.04 7.19 7.10 2ofeB1 LYS 26 H -2.09 0.09 0.17 -0.55 8.42 6.04 2ofeB1 LYS 26 HA -0.35 0.15 0.22 -0.75 4.32 3.59 2ofeB1 LYS 26 HB2 -0.41 0.02 0.10 -0.04 1.87 1.54 2ofeB1 LYS 26 HB3 -0.66 0.01 0.11 -0.04 1.79 1.22 2ofeB1 LYS 26 HG2 -2.56 -0.06 0.08 -0.04 1.46 -1.12 2ofeB1 LYS 26 HG3 -0.68 0.02 -0.21 -0.04 1.46 0.55 2ofeB1 LYS 26 HD2 -0.34 0.01 -0.00 -0.04 1.69 1.32 2ofeB1 LYS 26 HD3 -0.64 -0.01 0.02 -0.04 1.68 1.02 2ofeB1 LYS 26 HE2 -0.35 0.01 -0.00 -0.04 2.99 2.61 2ofeB1 LYS 26 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 2ofeB1 TYR 27 H -0.98 -0.00 -0.17 -0.55 8.29 6.58 2ofeB1 TYR 27 HA -0.22 0.06 0.47 -0.75 4.56 4.12 2ofeB1 TYR 27 HB2 0.03 0.07 -0.02 -0.04 3.06 3.10 2ofeB1 TYR 27 HB3 0.00 0.02 0.01 -0.04 2.98 2.97 2ofeB1 TYR 27 HD2 -0.07 0.12 -0.01 -0.04 7.15 7.14 2ofeB1 TYR 27 HE2 0.16 0.02 0.01 -0.04 6.85 7.00 2ofeB1 ALA 28 H 0.03 0.13 0.10 -0.55 8.40 8.12 2ofeB1 ALA 28 HA 0.03 0.04 0.23 -0.75 4.34 3.88 2ofeB1 ALA 28 HB3 0.08 0.05 -0.33 -0.04 1.41 1.17 2ofeB1 ASN 29 H -0.01 0.05 -0.19 -0.55 8.53 7.82 2ofeB1 ASN 29 HA -0.03 -0.01 0.24 -0.75 4.76 4.20 2ofeB1 ASN 29 HB2 0.01 0.19 -0.11 -0.04 2.88 2.93 2ofeB1 ASN 29 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.93 2ofeB1 ASN 29 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 2ofeB1 ASN 29 HD22 0.01 0.10 -0.06 -0.04 7.74 7.74 2ofeB1 GLY 30 H -0.04 0.39 -0.56 -0.55 8.43 7.68 2ofeB1 GLY 30 HA2 -0.05 0.27 0.27 -0.51 4.01 3.99 2ofeB1 GLY 30 HA3 -0.05 -0.07 0.32 -0.51 4.01 3.71 2ofeB1 GLY 31 H -0.03 0.23 0.27 -0.55 8.43 8.35 2ofeB1 GLY 31 HA2 -0.04 0.03 0.42 -0.51 4.01 3.91 2ofeB1 GLY 31 HA3 -0.07 0.17 0.59 -0.51 4.01 4.19 2ofeB1 THR 32 H -0.14 0.60 0.36 -0.55 8.28 8.55 2ofeB1 THR 32 HA 0.01 0.10 0.86 -0.75 4.39 4.61 2ofeB1 THR 32 HB 0.03 0.05 -0.03 -0.04 4.32 4.33 2ofeB1 THR 32 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.98 2ofeB1 TRP 33 H 0.22 0.16 0.16 -0.55 7.97 7.97 2ofeB1 TRP 33 HA 0.02 0.32 1.01 -0.75 4.62 5.22 2ofeB1 TRP 33 HB2 0.02 -0.03 0.10 -0.04 3.23 3.28 2ofeB1 TRP 33 HB3 0.03 0.02 -0.06 -0.04 3.23 3.18 2ofeB1 TRP 33 HD1 0.02 -0.01 -0.40 -0.04 7.22 6.79 2ofeB1 TRP 33 HE1 0.04 0.19 0.00 -0.04 10.20 10.39 2ofeB1 TRP 33 HE3 0.03 0.07 -0.22 -0.04 7.59 7.43 2ofeB1 TRP 33 HZ2 0.11 0.01 -0.39 -0.04 7.44 7.13 2ofeB1 TRP 33 HZ3 -0.11 0.06 -0.32 -0.04 7.13 6.72 2ofeB1 TRP 33 HH2 -0.24 0.01 -0.13 -0.04 7.19 6.79 2ofeB1 THR 34 H 0.25 0.66 0.34 -0.55 8.28 8.99 2ofeB1 THR 34 HA 0.13 0.17 0.76 -0.75 4.39 4.70 2ofeB1 THR 34 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 2ofeB1 THR 34 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.04 2ofeB1 ILE 35 H 0.05 0.23 0.18 -0.55 8.25 8.15 2ofeB1 ILE 35 HA -0.01 0.43 1.04 -0.75 4.18 4.88 2ofeB1 ILE 35 HB -0.01 -0.03 0.09 -0.04 1.89 1.89 2ofeB1 ILE 35 HG12 -0.21 0.07 -0.13 -0.04 1.49 1.17 2ofeB1 ILE 35 HG13 0.04 -0.08 -0.49 -0.04 1.21 0.64 2ofeB1 ILE 35 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.57 2ofeB1 ILE 35 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 2ofeB1 THR 36 H -0.02 0.62 0.17 -0.55 8.28 8.51 2ofeB1 THR 36 HA -0.00 0.11 0.74 -0.75 4.39 4.49 2ofeB1 THR 36 HB 0.01 0.02 0.05 -0.04 4.32 4.36 2ofeB1 THR 36 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2ofeB1 ASP 37 H -0.01 0.18 0.10 -0.55 8.40 8.12 2ofeB1 ASP 37 HA -0.01 0.04 0.34 -0.75 4.63 4.25 2ofeB1 ASP 37 HB2 0.00 0.14 0.01 -0.04 2.71 2.82 2ofeB1 ASP 37 HB3 -0.00 0.03 0.18 -0.04 2.70 2.87 2ofeB1 ASP 38 H -0.04 0.04 -0.19 -0.55 8.40 7.67 2ofeB1 ASP 38 HA -0.08 -0.01 0.23 -0.75 4.63 4.02 2ofeB1 ASP 38 HB2 -0.03 0.16 -0.24 -0.04 2.71 2.56 2ofeB1 ASP 38 HB3 -0.04 0.01 0.21 -0.04 2.70 2.84 2ofeB1 GLN 39 H -0.05 0.38 -0.56 -0.55 8.47 7.68 2ofeB1 GLN 39 HA -0.05 0.20 0.97 -0.75 4.36 4.73 2ofeB1 GLN 39 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 2ofeB1 GLN 39 HB3 0.03 0.01 -0.07 -0.04 2.02 1.95 2ofeB1 GLN 39 HG2 0.01 -0.06 -0.07 -0.04 2.40 2.24 2ofeB1 GLN 39 HG3 -0.01 0.19 -0.08 -0.04 2.39 2.45 2ofeB1 GLN 39 HE21 0.04 -0.09 -0.07 -0.04 6.97 6.82 2ofeB1 GLN 39 HE22 0.02 0.35 0.01 -0.04 7.69 8.02 2ofeB1 HIS 40 H 0.09 0.48 0.34 -0.55 8.41 8.78 2ofeB1 HIS 40 HA 0.12 0.22 0.90 -0.75 4.63 5.12 2ofeB1 HIS 40 HB2 0.05 -0.03 0.21 -0.04 3.26 3.44 2ofeB1 HIS 40 HB3 0.07 0.00 0.02 -0.04 3.20 3.25 2ofeB1 HIS 40 HD2 0.07 0.01 0.04 -0.04 6.97 7.04 2ofeB1 HIS 40 HE1 -0.13 -0.00 -0.05 -0.04 7.75 7.52 2ofeB1 VAL 41 H 0.28 0.68 0.33 -0.55 8.24 8.97 2ofeB1 VAL 41 HA 0.03 0.28 1.06 -0.75 4.13 4.76 2ofeB1 VAL 41 HB 0.06 -0.09 -0.00 -0.04 2.12 2.04 2ofeB1 VAL 41 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.63 2ofeB1 VAL 41 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 2ofeB1 LEU 42 H -0.25 0.79 0.37 -0.55 8.37 8.73 2ofeB1 LEU 42 HA -0.71 0.30 1.09 -0.75 4.35 4.27 2ofeB1 LEU 42 HB2 -2.36 -0.06 -0.01 -0.04 1.64 -0.82 2ofeB1 LEU 42 HB3 -0.63 -0.01 0.17 -0.04 1.64 1.13 2ofeB1 LEU 42 HG -0.44 0.02 -0.41 -0.04 1.64 0.77 2ofeB1 LEU 42 HD13 -1.07 0.03 -0.17 -0.04 0.93 -0.32 2ofeB1 LEU 42 HD23 -0.37 -0.04 -0.12 -0.04 0.89 0.32 2ofeB1 THR 43 H -0.25 0.61 0.35 -0.55 8.28 8.45 2ofeB1 THR 43 HA -0.09 0.31 1.12 -0.75 4.39 4.98 2ofeB1 THR 43 HB -0.07 -0.07 0.10 -0.04 4.32 4.24 2ofeB1 THR 43 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.04 2ofeB1 MET 44 H -0.00 0.74 0.35 -0.55 8.47 9.01 2ofeB1 MET 44 HA -0.03 0.29 1.07 -0.75 4.52 5.09 2ofeB1 MET 44 HB2 0.06 -0.03 0.04 -0.04 2.15 2.18 2ofeB1 MET 44 HB3 0.05 0.05 0.04 -0.04 2.03 2.13 2ofeB1 MET 44 HG2 -0.04 0.03 -0.22 -0.04 2.63 2.35 2ofeB1 MET 44 HG3 -0.13 -0.08 -0.60 -0.04 2.56 1.71 2ofeB1 MET 44 HE3 -0.04 0.01 -0.31 -0.04 2.10 1.72 2ofeB1 GLY 45 H 0.02 0.64 0.16 -0.55 8.43 8.71 2ofeB1 GLY 45 HA2 0.02 -0.04 0.32 -0.51 4.01 3.81 2ofeB1 GLY 45 HA3 0.02 0.15 0.37 -0.51 4.01 4.04 2ofeB1 GLY 46 H 0.11 0.23 -0.19 -0.55 8.43 8.04 2ofeB1 GLY 46 HA2 0.26 0.11 0.29 -0.51 4.01 4.16 2ofeB1 GLY 46 HA3 0.14 0.03 0.35 -0.51 4.01 4.01 2ofeB1 SER 47 H 0.22 0.13 0.09 -0.55 8.46 8.35 2ofeB1 SER 47 HA -0.18 0.08 0.53 -0.75 4.49 4.17 2ofeB1 SER 47 HB2 -0.14 0.07 0.04 -0.04 3.95 3.88 2ofeB1 SER 47 HB3 -0.27 0.04 0.07 -0.04 3.93 3.73 2ofeB1 GLY 48 H 0.04 0.56 0.30 -0.55 8.43 8.79 2ofeB1 GLY 48 HA2 0.19 -0.02 0.37 -0.51 4.01 4.05 2ofeB1 GLY 48 HA3 0.12 0.11 0.72 -0.51 4.01 4.46 2ofeB1 THR 49 H 0.19 0.13 0.08 -0.55 8.28 8.14 2ofeB1 THR 49 HA 0.44 0.15 0.71 -0.75 4.39 4.93 2ofeB1 THR 49 HB 0.20 -0.05 -0.46 -0.04 4.32 3.96 2ofeB1 THR 49 HG23 0.09 0.07 -0.13 -0.04 1.22 1.21 2ofeB1 SER 50 H 0.31 0.25 0.20 -0.55 8.46 8.67 2ofeB1 SER 50 HA 0.06 0.17 0.78 -0.75 4.49 4.74 2ofeB1 SER 50 HB2 -0.05 0.07 -0.13 -0.04 3.95 3.80 2ofeB1 SER 50 HB3 0.51 0.07 -0.39 -0.04 3.93 4.08 2ofeB1 GLY 51 H 0.06 0.75 0.38 -0.55 8.43 9.07 2ofeB1 GLY 51 HA2 0.32 0.08 0.79 -0.51 4.01 4.70 2ofeB1 GLY 51 HA3 0.24 0.07 0.39 -0.51 4.01 4.20 2ofeB1 THR 52 H 0.42 0.30 0.19 -0.55 8.28 8.65 2ofeB1 THR 52 HA 0.21 0.29 1.05 -0.75 4.39 5.18 2ofeB1 THR 52 HB 0.15 -0.11 -0.01 -0.04 4.32 4.31 2ofeB1 THR 52 HG23 0.05 -0.01 -0.32 -0.04 1.22 0.90 2ofeB1 LEU 53 H 0.09 0.76 0.36 -0.55 8.37 9.03 2ofeB1 LEU 53 HA -0.45 0.31 1.11 -0.75 4.35 4.56 2ofeB1 LEU 53 HB2 0.07 -0.03 0.19 -0.04 1.64 1.83 2ofeB1 LEU 53 HB3 -0.58 0.01 0.04 -0.04 1.64 1.07 2ofeB1 LEU 53 HG -0.57 0.01 -0.07 -0.04 1.64 0.97 2ofeB1 LEU 53 HD13 -0.32 -0.00 -0.04 -0.04 0.93 0.53 2ofeB1 LEU 53 HD23 -1.70 0.01 0.00 -0.04 0.89 -0.84 2ofeB1 ARG 54 H -0.34 0.54 0.32 -0.55 8.46 8.43 2ofeB1 ARG 54 HA -0.23 0.30 1.21 -0.75 4.34 4.86 2ofeB1 ARG 54 HB2 -0.11 -0.11 0.01 -0.04 1.90 1.65 2ofeB1 ARG 54 HB3 -0.18 -0.08 0.11 -0.04 1.80 1.60 2ofeB1 ARG 54 HG2 -0.12 0.04 -0.21 -0.04 1.67 1.34 2ofeB1 ARG 54 HG3 -0.12 0.15 -0.03 -0.04 1.67 1.63 2ofeB1 ARG 54 HD2 -0.02 0.11 -0.10 -0.04 3.22 3.17 2ofeB1 ARG 54 HD3 -0.04 -0.02 -0.13 -0.04 3.22 2.99 2ofeB1 PHE 55 H -0.42 0.68 0.37 -0.55 8.34 8.42 2ofeB1 PHE 55 HA -0.27 0.27 0.94 -0.75 4.62 4.82 2ofeB1 PHE 55 HB2 -1.48 -0.03 -0.01 -0.04 3.15 1.59 2ofeB1 PHE 55 HB3 -0.12 -0.03 -0.16 -0.04 3.06 2.70 2ofeB1 PHE 55 HD2 -0.39 0.00 -0.39 -0.04 7.28 6.47 2ofeB1 PHE 55 HE2 -0.10 0.04 -0.13 -0.04 7.38 7.15 2ofeB1 PHE 55 HZ -0.19 0.03 -0.09 -0.04 7.32 7.03 2ofeB1 HIS 56 H -0.08 0.59 0.35 -0.55 8.41 8.72 2ofeB1 HIS 56 HA 0.03 0.22 1.01 -0.75 4.63 5.14 2ofeB1 HIS 56 HB2 -0.15 -0.05 -0.16 -0.04 3.26 2.86 2ofeB1 HIS 56 HB3 -0.32 0.01 0.04 -0.04 3.20 2.88 2ofeB1 HIS 56 HD2 -0.03 -0.10 -0.36 -0.04 6.97 6.44 2ofeB1 HIS 56 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 2ofeB1 ALA 57 H -0.57 0.75 0.27 -0.55 8.40 8.31 2ofeB1 ALA 57 HA -0.24 0.44 1.05 -0.75 4.34 4.84 2ofeB1 ALA 57 HB3 -1.09 -0.07 -0.02 -0.04 1.41 0.18 2ofeB1 ASP 58 H 0.02 0.28 0.22 -0.55 8.40 8.36 2ofeB1 ASP 58 HA 0.12 0.14 0.40 -0.75 4.63 4.54 2ofeB1 ASP 58 HB2 0.07 0.04 0.16 -0.04 2.71 2.93 2ofeB1 ASP 58 HB3 0.13 0.04 0.12 -0.04 2.70 2.95 2ofeB1 ASN 59 H -0.11 -0.02 -0.34 -0.55 8.53 7.52 2ofeB1 ASN 59 HA -0.01 0.23 0.80 -0.75 4.76 5.02 2ofeB1 ASN 59 HB2 -0.02 0.06 0.17 -0.04 2.88 3.05 2ofeB1 ASN 59 HB3 -0.03 0.04 0.10 -0.04 2.79 2.86 2ofeB1 ASN 59 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.89 2ofeB1 ASN 59 HD22 -0.01 0.15 0.05 -0.04 7.74 7.88 2ofeB1 GLY 60 H -0.14 0.50 -0.25 -0.55 8.43 7.99 2ofeB1 GLY 60 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 2ofeB1 GLY 60 HA3 -0.02 0.15 0.63 -0.51 4.01 4.26 2ofeB1 GLU 61 H -0.15 -0.02 -0.24 -0.55 8.60 7.65 2ofeB1 GLU 61 HA 0.05 0.08 0.54 -0.75 4.29 4.21 2ofeB1 GLU 61 HB2 -0.03 -0.07 0.01 -0.04 2.09 1.95 2ofeB1 GLU 61 HB3 0.43 -0.00 -0.00 -0.04 1.99 2.38 2ofeB1 GLU 61 HG2 0.13 -0.02 0.02 -0.04 2.34 2.42 2ofeB1 GLU 61 HG3 0.04 0.07 -0.06 -0.04 2.34 2.35 2ofeB1 SER 62 H 0.16 0.19 0.30 -0.55 8.46 8.56 2ofeB1 SER 62 HA 0.26 0.14 0.61 -0.75 4.49 4.74 2ofeB1 SER 62 HB2 0.06 0.11 0.19 -0.04 3.95 4.27 2ofeB1 SER 62 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 2ofeB1 PHE 63 H -0.19 0.58 0.37 -0.55 8.34 8.55 2ofeB1 PHE 63 HA -0.15 0.13 0.65 -0.75 4.62 4.50 2ofeB1 PHE 63 HB2 -0.48 0.10 0.02 -0.04 3.15 2.74 2ofeB1 PHE 63 HB3 -0.79 -0.01 -0.13 -0.04 3.06 2.09 2ofeB1 PHE 63 HD2 -0.40 0.04 -0.43 -0.04 7.28 6.46 2ofeB1 PHE 63 HE2 -0.61 0.00 -0.22 -0.04 7.38 6.51 2ofeB1 PHE 63 HZ -0.86 0.02 -0.19 -0.04 7.32 6.25 2ofeB1 THR 64 H 0.06 0.71 0.38 -0.55 8.28 8.88 2ofeB1 THR 64 HA -0.10 0.28 1.12 -0.75 4.39 4.94 2ofeB1 THR 64 HB 0.05 0.02 -0.09 -0.04 4.32 4.26 2ofeB1 THR 64 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.01 2ofeB1 ALA 65 H 0.04 0.77 0.31 -0.55 8.40 8.98 2ofeB1 ALA 65 HA -0.04 0.24 0.91 -0.75 4.34 4.69 2ofeB1 ALA 65 HB3 0.15 -0.00 0.02 -0.04 1.41 1.54 2ofeB1 THR 66 H -0.28 0.70 0.26 -0.55 8.28 8.41 2ofeB1 THR 66 HA -0.07 0.26 1.12 -0.75 4.39 4.95 2ofeB1 THR 66 HB -0.41 -0.01 -0.04 -0.04 4.32 3.81 2ofeB1 THR 66 HG23 -0.36 0.02 -0.31 -0.04 1.22 0.53 2ofeB1 PHE 67 H -0.00 0.63 0.36 -0.55 8.34 8.77 2ofeB1 PHE 67 HA -0.48 0.31 0.97 -0.75 4.62 4.67 2ofeB1 PHE 67 HB2 -0.04 -0.04 0.05 -0.04 3.15 3.08 2ofeB1 PHE 67 HB3 -0.06 0.06 0.00 -0.04 3.06 3.02 2ofeB1 PHE 67 HD2 0.06 0.07 -0.10 -0.04 7.28 7.27 2ofeB1 PHE 67 HE2 -0.02 -0.01 -0.16 -0.04 7.38 7.14 2ofeB1 PHE 67 HZ 0.04 -0.04 -0.16 -0.04 7.32 7.12 2ofeB1 GLY 68 H -0.67 0.58 0.31 -0.55 8.43 8.10 2ofeB1 GLY 68 HA2 -0.15 0.06 0.57 -0.51 4.01 3.98 2ofeB1 GLY 68 HA3 -0.37 0.08 0.38 -0.51 4.01 3.58 2ofeB1 VAL 69 H 0.15 0.50 0.24 -0.55 8.24 8.59 2ofeB1 VAL 69 HA 0.06 0.33 0.79 -0.75 4.13 4.55 2ofeB1 VAL 69 HB -0.28 -0.07 0.06 -0.04 2.12 1.78 2ofeB1 VAL 69 HG13 -0.69 -0.02 -0.35 -0.04 0.97 -0.14 2ofeB1 VAL 69 HG23 -0.28 0.01 -0.34 -0.04 0.95 0.30 2ofeB1 HIS 70 H 0.21 0.92 0.15 -0.55 8.41 9.14 2ofeB1 HIS 70 HA -0.01 0.04 0.89 -0.75 4.63 4.79 2ofeB1 HIS 70 HB2 -0.21 -0.02 -0.16 -0.04 3.26 2.83 2ofeB1 HIS 70 HB3 -0.05 0.15 0.01 -0.04 3.20 3.27 2ofeB1 HIS 70 HD2 -0.10 0.14 -0.11 -0.04 6.97 6.86 2ofeB1 HIS 70 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.58 2ofeB1 ASN 71 H -0.54 0.14 0.06 -0.55 8.53 7.64 2ofeB1 ASN 71 HA -0.71 0.01 0.31 -0.75 4.76 3.62 2ofeB1 ASN 71 HB2 -0.81 -0.03 -0.09 -0.04 2.88 1.90 2ofeB1 ASN 71 HB3 -0.26 0.17 0.16 -0.04 2.79 2.81 2ofeB1 ASN 71 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 2ofeB1 ASN 71 HD22 -0.27 -0.04 0.06 -0.04 7.74 7.44 2ofeB1 TYR 72 H -0.52 -0.03 -0.35 -0.55 8.29 6.84 2ofeB1 TYR 72 HA -0.13 -0.04 0.16 -0.75 4.56 3.80 2ofeB1 TYR 72 HB2 0.02 0.19 0.00 -0.04 3.06 3.23 2ofeB1 TYR 72 HB3 0.12 -0.02 0.10 -0.04 2.98 3.14 2ofeB1 TYR 72 HD2 0.08 0.12 -0.16 -0.04 7.15 7.16 2ofeB1 TYR 72 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2ofeB1 LYS 73 H -0.06 0.39 -0.55 -0.55 8.42 7.65 2ofeB1 LYS 73 HA 0.02 0.13 0.93 -0.75 4.32 4.65 2ofeB1 LYS 73 HB2 0.03 0.10 0.06 -0.04 1.87 2.03 2ofeB1 LYS 73 HB3 0.02 0.09 0.10 -0.04 1.79 1.95 2ofeB1 LYS 73 HG2 0.06 -0.02 -0.00 -0.04 1.46 1.45 2ofeB1 LYS 73 HG3 0.07 0.08 -0.15 -0.04 1.46 1.41 2ofeB1 LYS 73 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 2ofeB1 LYS 73 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 2ofeB1 LYS 73 HE2 0.04 -0.05 0.03 -0.04 2.99 2.98 2ofeB1 LYS 73 HE3 0.05 -0.00 0.02 -0.04 2.99 3.02 2ofeB1 ARG 74 H -0.08 0.16 0.14 -0.55 8.46 8.12 2ofeB1 ARG 74 HA -0.09 0.13 0.59 -0.75 4.34 4.22 2ofeB1 ARG 74 HB2 -0.54 0.01 0.12 -0.04 1.90 1.45 2ofeB1 ARG 74 HB3 -0.31 -0.02 0.09 -0.04 1.80 1.52 2ofeB1 ARG 74 HG2 -0.61 0.14 -0.42 -0.04 1.67 0.73 2ofeB1 ARG 74 HG3 -2.10 -0.09 -0.02 -0.04 1.67 -0.58 2ofeB1 ARG 74 HD2 -0.29 -0.11 0.10 -0.04 3.22 2.88 2ofeB1 ARG 74 HD3 -0.22 0.13 0.16 -0.04 3.22 3.25 2ofeB1 TRP 75 H -0.11 0.54 0.33 -0.55 7.97 8.19 2ofeB1 TRP 75 HA -0.06 0.25 0.38 -0.75 4.62 4.44 2ofeB1 TRP 75 HB2 -0.10 -0.01 0.22 -0.04 3.23 3.30 2ofeB1 TRP 75 HB3 -0.05 0.10 -0.01 -0.04 3.23 3.23 2ofeB1 TRP 75 HD1 -0.00 -0.08 -0.56 -0.04 7.22 6.54 2ofeB1 TRP 75 HE1 0.03 0.08 -0.34 -0.04 10.20 9.93 2ofeB1 TRP 75 HE3 -0.23 0.16 -0.38 -0.04 7.59 7.10 2ofeB1 TRP 75 HZ2 -0.22 -0.02 -0.31 -0.04 7.44 6.84 2ofeB1 TRP 75 HZ3 -0.76 -0.05 -0.35 -0.04 7.13 5.93 2ofeB1 TRP 75 HH2 -1.69 -0.05 -0.25 -0.04 7.19 5.16 2ofeB1 CYS 76 H 0.29 0.27 0.20 -0.55 8.50 8.71 2ofeB1 CYS 76 HA -0.52 0.26 0.52 -0.75 4.58 4.08 2ofeB1 CYS 76 HB2 -0.26 -0.04 0.08 -0.04 2.97 2.72 2ofeB1 CYS 76 HB3 0.14 0.07 -0.05 -0.04 2.97 3.09 2ofeB1 ASP 77 H -0.27 0.51 0.27 -0.55 8.40 8.36 2ofeB1 ASP 77 HA -0.12 0.10 0.40 -0.75 4.63 4.26 2ofeB1 ASP 77 HB2 0.20 0.15 -0.23 -0.04 2.71 2.78 2ofeB1 ASP 77 HB3 0.23 -0.08 -0.15 -0.04 2.70 2.66 2ofeB1 ILE 78 H 0.21 0.26 0.10 -0.55 8.25 8.27 2ofeB1 ILE 78 HA 0.09 0.37 1.01 -0.75 4.18 4.91 2ofeB1 ILE 78 HB 0.23 -0.03 -0.03 -0.04 1.89 2.01 2ofeB1 ILE 78 HG12 0.03 0.03 -0.11 -0.04 1.49 1.40 2ofeB1 ILE 78 HG13 0.11 -0.09 -0.51 -0.04 1.21 0.68 2ofeB1 ILE 78 HG23 -0.05 0.00 -0.23 -0.04 0.93 0.61 2ofeB1 ILE 78 HD13 0.01 -0.02 -0.34 -0.04 0.88 0.49 2ofeB1 VAL 79 H 0.10 0.45 0.23 -0.55 8.24 8.47 2ofeB1 VAL 79 HA 0.07 0.19 0.87 -0.75 4.13 4.51 2ofeB1 VAL 79 HB 0.05 -0.08 0.06 -0.04 2.12 2.11 2ofeB1 VAL 79 HG13 0.00 0.02 -0.08 -0.04 0.97 0.88 2ofeB1 VAL 79 HG23 0.07 0.01 -0.24 -0.04 0.95 0.76 2ofeB1 THR 80 H 0.03 0.22 0.07 -0.55 8.28 8.05 2ofeB1 THR 80 HA 0.00 0.20 0.96 -0.75 4.39 4.80 2ofeB1 THR 80 HB -0.20 0.02 -0.15 -0.04 4.32 3.95 2ofeB1 THR 80 HG23 0.06 0.00 -0.19 -0.04 1.22 1.06 2ofeB1 ASN 81 H 0.05 0.14 0.24 -0.55 8.53 8.41 2ofeB1 ASN 81 HA 0.05 0.01 0.38 -0.75 4.76 4.44 2ofeB1 ASN 81 HB2 0.03 0.19 0.14 -0.04 2.88 3.20 2ofeB1 ASN 81 HB3 0.03 0.03 0.22 -0.04 2.79 3.02 2ofeB1 ASN 81 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 2ofeB1 ASN 81 HD22 0.03 0.10 -0.06 -0.04 7.74 7.77 2ofeB1 LEU 82 H 0.04 0.04 -0.19 -0.55 8.37 7.71 2ofeB1 LEU 82 HA 0.01 0.03 0.23 -0.75 4.35 3.87 2ofeB1 LEU 82 HB2 0.03 -0.04 -0.04 -0.04 1.64 1.55 2ofeB1 LEU 82 HB3 0.02 0.21 -0.05 -0.04 1.64 1.78 2ofeB1 LEU 82 HG 0.02 -0.10 -0.21 -0.04 1.64 1.32 2ofeB1 LEU 82 HD13 0.00 0.01 -0.21 -0.04 0.93 0.69 2ofeB1 LEU 82 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 2ofeB1 ALA 83 H 0.01 0.08 0.16 -0.55 8.40 8.10 2ofeB1 ALA 83 HA 0.02 0.17 0.66 -0.75 4.34 4.43 2ofeB1 ALA 83 HB3 0.00 0.00 0.09 -0.04 1.41 1.47 2ofeB1 ALA 84 H 0.01 0.17 0.11 -0.55 8.40 8.15 2ofeB1 ALA 84 HA 0.02 0.15 0.32 -0.75 4.34 4.07 2ofeB1 ALA 84 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2ofeB1 ASP 85 H 0.00 0.04 -0.32 -0.55 8.40 7.58 2ofeB1 ASP 85 HA -0.00 0.20 0.67 -0.75 4.63 4.74 2ofeB1 ASP 85 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 2ofeB1 ASP 85 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 2ofeB1 GLU 86 H 0.00 0.51 -0.61 -0.55 8.60 7.96 2ofeB1 GLU 86 HA -0.01 0.12 0.80 -0.75 4.29 4.45 2ofeB1 GLU 86 HB2 0.00 0.09 0.14 -0.04 2.09 2.29 2ofeB1 GLU 86 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 2ofeB1 GLU 86 HG2 -0.02 0.06 -0.09 -0.04 2.34 2.25 2ofeB1 GLU 86 HG3 -0.01 -0.10 -0.15 -0.04 2.34 2.04 2ofeB1 THR 87 H -0.00 0.21 -0.28 -0.55 8.28 7.66 2ofeB1 THR 87 HA -0.01 0.24 0.56 -0.75 4.39 4.42 2ofeB1 THR 87 HB -0.01 -0.08 0.11 -0.04 4.32 4.30 2ofeB1 THR 87 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.17 2ofeB1 GLY 88 H -0.02 0.22 0.06 -0.55 8.43 8.14 2ofeB1 GLY 88 HA2 0.01 0.11 0.24 -0.51 4.01 3.86 2ofeB1 GLY 88 HA3 -0.01 0.09 0.19 -0.51 4.01 3.77 2ofeB1 MET 89 H 0.03 0.12 -0.20 -0.55 8.47 7.87 2ofeB1 MET 89 HA 0.11 0.07 0.30 -0.75 4.52 4.24 2ofeB1 MET 89 HB2 0.09 0.08 0.00 -0.04 2.15 2.28 2ofeB1 MET 89 HB3 0.06 0.03 0.03 -0.04 2.03 2.11 2ofeB1 MET 89 HG2 0.03 -0.10 -0.02 -0.04 2.63 2.50 2ofeB1 MET 89 HG3 0.04 0.05 -0.17 -0.04 2.56 2.44 2ofeB1 MET 89 HE3 0.06 0.01 -0.06 -0.04 2.10 2.07 2ofeB1 VAL 90 H 0.02 0.07 -0.46 -0.55 8.24 7.33 2ofeB1 VAL 90 HA 0.02 0.09 0.41 -0.75 4.13 3.89 2ofeB1 VAL 90 HB -0.00 0.10 0.08 -0.04 2.12 2.26 2ofeB1 VAL 90 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 2ofeB1 VAL 90 HG23 0.01 0.05 0.04 -0.04 0.95 1.02 2ofeB1 ILE 91 H 0.01 0.47 -0.20 -0.55 8.25 7.98 2ofeB1 ILE 91 HA -0.09 0.02 0.28 -0.75 4.18 3.63 2ofeB1 ILE 91 HB 0.06 0.06 0.00 -0.04 1.89 1.97 2ofeB1 ILE 91 HG12 -0.01 0.13 -0.15 -0.04 1.49 1.42 2ofeB1 ILE 91 HG13 0.01 -0.00 -0.15 -0.04 1.21 1.03 2ofeB1 ILE 91 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.75 2ofeB1 ILE 91 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 2ofeB1 ASN 92 H 0.10 0.61 -0.22 -0.55 8.53 8.48 2ofeB1 ASN 92 HA 0.36 0.02 0.13 -0.75 4.76 4.52 2ofeB1 ASN 92 HB2 0.18 0.06 -0.04 -0.04 2.88 3.04 2ofeB1 ASN 92 HB3 0.19 0.05 -0.07 -0.04 2.79 2.93 2ofeB1 ASN 92 HD21 0.31 0.10 -0.31 -0.04 7.03 7.09 2ofeB1 ASN 92 HD22 0.27 -0.08 -0.29 -0.04 7.74 7.59 2ofeB1 GLN 93 H 0.00 0.43 -0.32 -0.55 8.47 8.03 2ofeB1 GLN 93 HA -0.80 0.02 0.31 -0.75 4.36 3.13 2ofeB1 GLN 93 HB2 0.09 0.02 0.08 -0.04 2.15 2.30 2ofeB1 GLN 93 HB3 -0.03 0.11 0.06 -0.04 2.02 2.12 2ofeB1 GLN 93 HG2 -0.08 -0.03 -0.17 -0.04 2.40 2.08 2ofeB1 GLN 93 HG3 -0.26 -0.03 0.03 -0.04 2.39 2.09 2ofeB1 GLN 93 HE21 0.18 0.00 -0.03 -0.04 6.97 7.09 2ofeB1 GLN 93 HE22 0.23 0.01 -0.04 -0.04 7.69 7.84 2ofeB1 GLN 94 H -0.16 0.41 -0.36 -0.55 8.47 7.81 2ofeB1 GLN 94 HA -0.19 -0.03 0.35 -0.75 4.36 3.73 2ofeB1 GLN 94 HB2 -0.33 0.23 0.11 -0.04 2.15 2.12 2ofeB1 GLN 94 HB3 -0.30 -0.13 0.05 -0.04 2.02 1.60 2ofeB1 GLN 94 HG2 -0.13 -0.08 0.01 -0.04 2.40 2.17 2ofeB1 GLN 94 HG3 -0.11 0.23 0.03 -0.04 2.39 2.49 2ofeB1 GLN 94 HE21 -0.06 -0.03 -0.09 -0.04 6.97 6.75 2ofeB1 GLN 94 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.53 2ofeB1 TYR 95 H -0.25 0.45 -0.45 -0.55 8.29 7.49 2ofeB1 TYR 95 HA -0.43 -0.05 0.18 -0.75 4.56 3.51 2ofeB1 TYR 95 HB2 -0.52 0.18 -0.06 -0.04 3.06 2.62 2ofeB1 TYR 95 HB3 -0.90 -0.00 -0.07 -0.04 2.98 1.97 2ofeB1 TYR 95 HD2 -0.22 0.15 -0.10 -0.04 7.15 6.94 2ofeB1 TYR 95 HE2 0.02 -0.05 -0.22 -0.04 6.85 6.57 2ofeB1 TYR 96 H -0.31 0.42 -0.60 -0.55 8.29 7.26 2ofeB1 TYR 96 HA -0.14 0.19 0.79 -0.75 4.56 4.64 2ofeB1 TYR 96 HB2 -0.68 0.06 0.05 -0.04 3.06 2.45 2ofeB1 TYR 96 HB3 -0.05 -0.03 0.14 -0.04 2.98 3.01 2ofeB1 TYR 96 HD2 -0.61 0.06 -0.05 -0.04 7.15 6.51 2ofeB1 TYR 96 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.63 2ofeB1 SER 97 H -0.17 0.20 -0.06 -0.55 8.46 7.88 2ofeB1 SER 97 HA -0.02 0.14 0.52 -0.75 4.49 4.37 2ofeB1 SER 97 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 2ofeB1 SER 97 HB3 0.02 0.12 -0.09 -0.04 3.93 3.95 2ofeB1 GLN 98 H -0.17 0.53 0.27 -0.55 8.47 8.56 2ofeB1 GLN 98 HA -0.09 0.13 0.73 -0.75 4.36 4.37 2ofeB1 GLN 98 HB2 -0.14 0.03 0.12 -0.04 2.15 2.13 2ofeB1 GLN 98 HB3 -0.21 0.02 0.19 -0.04 2.02 1.98 2ofeB1 GLN 98 HG2 -0.12 -0.19 -0.09 -0.04 2.40 1.96 2ofeB1 GLN 98 HG3 -0.09 0.06 0.05 -0.04 2.39 2.37 2ofeB1 GLN 98 HE21 -0.11 0.05 -0.04 -0.04 6.97 6.83 2ofeB1 GLN 98 HE22 -0.12 -0.10 -0.04 -0.04 7.69 7.38 2ofeB1 LYS 99 H -0.08 0.21 0.18 -0.55 8.42 8.17 2ofeB1 LYS 99 HA -0.11 0.10 0.09 -0.75 4.32 3.65 2ofeB1 LYS 99 HB2 -0.06 0.08 0.13 -0.04 1.87 1.98 2ofeB1 LYS 99 HB3 -0.07 -0.03 0.11 -0.04 1.79 1.76 2ofeB1 LYS 99 HG2 -0.05 0.03 -0.03 -0.04 1.46 1.36 2ofeB1 LYS 99 HG3 -0.07 -0.02 -0.12 -0.04 1.46 1.20 2ofeB1 LYS 99 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 2ofeB1 LYS 99 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 2ofeB1 LYS 99 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2ofeB1 LYS 99 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.90 2ofeB1 ASN 100 H -0.10 0.08 -0.11 -0.55 8.53 7.86 2ofeB1 ASN 100 HA -0.09 0.11 0.43 -0.75 4.76 4.45 2ofeB1 ASN 100 HB2 -0.07 0.06 0.05 -0.04 2.88 2.87 2ofeB1 ASN 100 HB3 -0.07 0.02 0.08 -0.04 2.79 2.78 2ofeB1 ASN 100 HD21 -0.08 0.00 -0.05 -0.04 7.03 6.87 2ofeB1 ASN 100 HD22 -0.06 0.04 -0.04 -0.04 7.74 7.64 2ofeB1 ARG 101 H -0.19 0.14 -0.23 -0.55 8.46 7.62 2ofeB1 ARG 101 HA -0.18 0.05 0.47 -0.75 4.34 3.94 2ofeB1 ARG 101 HB2 -0.41 0.25 -0.11 -0.04 1.90 1.58 2ofeB1 ARG 101 HB3 -0.95 -0.02 -0.18 -0.04 1.80 0.61 2ofeB1 ARG 101 HG2 -0.28 -0.06 -0.10 -0.04 1.67 1.19 2ofeB1 ARG 101 HG3 -0.33 -0.03 -0.06 -0.04 1.67 1.21 2ofeB1 ARG 101 HD2 -1.11 0.05 -0.16 -0.04 3.22 1.96 2ofeB1 ARG 101 HD3 -0.61 0.00 -0.12 -0.04 3.22 2.45 2ofeB1 GLU 102 H -0.22 0.53 -0.12 -0.55 8.60 8.24 2ofeB1 GLU 102 HA -0.38 0.20 0.42 -0.75 4.29 3.77 2ofeB1 GLU 102 HB2 -0.17 0.07 0.00 -0.04 2.09 1.95 2ofeB1 GLU 102 HB3 -0.21 -0.02 -0.08 -0.04 1.99 1.63 2ofeB1 GLU 102 HG2 -0.23 0.17 -0.24 -0.04 2.34 2.00 2ofeB1 GLU 102 HG3 -0.20 0.04 -0.38 -0.04 2.34 1.76 2ofeB1 GLU 103 H -0.17 0.52 -0.23 -0.55 8.60 8.18 2ofeB1 GLU 103 HA -0.18 0.03 0.35 -0.75 4.29 3.73 2ofeB1 GLU 103 HB2 -0.11 0.06 0.12 -0.04 2.09 2.12 2ofeB1 GLU 103 HB3 -0.10 -0.02 -0.00 -0.04 1.99 1.83 2ofeB1 GLU 103 HG2 -0.10 -0.02 -0.02 -0.04 2.34 2.16 2ofeB1 GLU 103 HG3 -0.11 0.16 0.03 -0.04 2.34 2.38 2ofeB1 ALA 104 H -0.16 0.38 -0.21 -0.55 8.40 7.86 2ofeB1 ALA 104 HA -0.15 0.02 0.49 -0.75 4.34 3.95 2ofeB1 ALA 104 HB3 -0.09 0.01 0.11 -0.04 1.41 1.41 2ofeB1 ARG 105 H -0.44 0.57 -0.13 -0.55 8.46 7.92 2ofeB1 ARG 105 HA -1.19 -0.04 0.36 -0.75 4.34 2.72 2ofeB1 ARG 105 HB2 -1.96 -0.08 -0.00 -0.04 1.90 -0.19 2ofeB1 ARG 105 HB3 -0.90 0.19 0.17 -0.04 1.80 1.22 2ofeB1 ARG 105 HG2 -1.17 0.02 -0.33 -0.04 1.67 0.14 2ofeB1 ARG 105 HG3 -2.85 -0.09 -0.17 -0.04 1.67 -1.48 2ofeB1 ARG 105 HD2 -0.45 -0.05 -0.18 -0.04 3.22 2.49 2ofeB1 ARG 105 HD3 -1.15 -0.08 -0.18 -0.04 3.22 1.77 2ofeB1 GLU 106 H -0.49 0.57 -0.13 -0.55 8.60 8.00 2ofeB1 GLU 106 HA -0.71 0.01 0.27 -0.75 4.29 3.10 2ofeB1 GLU 106 HB2 -0.26 0.04 0.06 -0.04 2.09 1.89 2ofeB1 GLU 106 HB3 -0.20 -0.04 0.06 -0.04 1.99 1.76 2ofeB1 GLU 106 HG2 -1.02 -0.06 -0.03 -0.04 2.34 1.18 2ofeB1 GLU 106 HG3 -0.52 0.20 0.02 -0.04 2.34 2.00 2ofeB1 ARG 107 H -0.20 0.33 -0.50 -0.55 8.46 7.54 2ofeB1 ARG 107 HA -0.04 0.03 0.56 -0.75 4.34 4.13 2ofeB1 ARG 107 HB2 -0.08 0.22 0.17 -0.04 1.90 2.17 2ofeB1 ARG 107 HB3 -0.02 -0.09 0.08 -0.04 1.80 1.73 2ofeB1 ARG 107 HG2 -0.04 -0.05 0.05 -0.04 1.67 1.58 2ofeB1 ARG 107 HG3 -0.09 0.24 0.06 -0.04 1.67 1.84 2ofeB1 ARG 107 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 2ofeB1 ARG 107 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 2ofeB1 GLN 108 H -0.04 0.44 -0.26 -0.55 8.47 8.06 2ofeB1 GLN 108 HA 0.17 0.04 0.37 -0.75 4.36 4.18 2ofeB1 GLN 108 HB2 0.05 0.06 -0.09 -0.04 2.15 2.13 2ofeB1 GLN 108 HB3 0.06 0.00 0.13 -0.04 2.02 2.18 2ofeB1 GLN 108 HG2 0.16 0.04 -0.04 -0.04 2.40 2.52 2ofeB1 GLN 108 HG3 0.13 0.08 -0.22 -0.04 2.39 2.34 2ofeB1 GLN 108 HE21 0.01 -0.08 0.03 -0.04 6.97 6.89 2ofeB1 GLN 108 HE22 -0.00 0.38 0.03 -0.04 7.69 8.06 2ofeB1 LEU 109 H 0.11 0.04 -0.03 -0.55 8.37 7.94 2ofeB1 LEU 109 HA 0.07 0.10 0.46 -0.75 4.35 4.22 2ofeB1 LEU 109 HB2 0.10 -0.02 0.08 -0.04 1.64 1.77 2ofeB1 LEU 109 HB3 0.13 0.01 0.01 -0.04 1.64 1.75 2ofeB1 LEU 109 HG 0.01 0.03 0.01 -0.04 1.64 1.65 2ofeB1 LEU 109 HD13 0.04 0.02 0.09 -0.04 0.93 1.03 2ofeB1 LEU 109 HD23 0.05 0.04 -0.01 -0.04 0.89 0.93 2ofeB1 SER 110 H 0.07 0.17 0.24 -0.55 8.46 8.39 2ofeB1 SER 110 HA 0.05 0.18 0.77 -0.75 4.49 4.73 2ofeB1 SER 110 HB2 0.09 -0.05 0.21 -0.04 3.95 4.16 2ofeB1 SER 110 HB3 -0.01 0.12 0.14 -0.04 3.93 4.13 2ofeB1 ASN 111 H 0.15 0.17 -0.05 -0.55 8.53 8.25 2ofeB1 ASN 111 HA 0.16 0.33 0.84 -0.75 4.76 5.34 2ofeB1 ASN 111 HB2 0.10 0.06 -0.06 -0.04 2.88 2.94 2ofeB1 ASN 111 HB3 0.09 -0.05 0.05 -0.04 2.79 2.85 2ofeB1 ASN 111 HD21 0.01 -0.08 -0.11 -0.04 7.03 6.81 2ofeB1 ASN 111 HD22 0.06 0.18 0.15 -0.04 7.74 8.09 2ofeB1 TYR 112 H 0.14 0.66 0.31 -0.55 8.29 8.85 2ofeB1 TYR 112 HA 0.03 0.11 0.67 -0.75 4.56 4.61 2ofeB1 TYR 112 HB2 0.06 0.11 -0.17 -0.04 3.06 3.02 2ofeB1 TYR 112 HB3 0.03 -0.08 -0.10 -0.04 2.98 2.79 2ofeB1 TYR 112 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.07 2ofeB1 TYR 112 HE2 0.02 -0.01 0.04 -0.04 6.85 6.86 2ofeB1 GLU 113 H -0.60 0.27 0.23 -0.55 8.60 7.95 2ofeB1 GLU 113 HA -0.30 0.30 0.94 -0.75 4.29 4.48 2ofeB1 GLU 113 HB2 -0.18 0.02 0.10 -0.04 2.09 1.99 2ofeB1 GLU 113 HB3 -0.15 -0.03 -0.03 -0.04 1.99 1.74 2ofeB1 GLU 113 HG2 -0.16 -0.04 0.00 -0.04 2.34 2.11 2ofeB1 GLU 113 HG3 -0.19 0.00 -0.14 -0.04 2.34 1.96 2ofeB1 VAL 114 H -0.18 0.56 0.39 -0.55 8.24 8.46 2ofeB1 VAL 114 HA -0.15 0.10 0.59 -0.75 4.13 3.92 2ofeB1 VAL 114 HB -0.20 0.07 -0.21 -0.04 2.12 1.73 2ofeB1 VAL 114 HG13 0.07 0.01 -0.23 -0.04 0.97 0.77 2ofeB1 VAL 114 HG23 0.05 0.03 0.11 -0.04 0.95 1.10 2ofeB1 LYS 115 H -0.01 0.19 0.17 -0.55 8.42 8.21 2ofeB1 LYS 115 HA -0.01 0.36 1.02 -0.75 4.32 4.94 2ofeB1 LYS 115 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 2ofeB1 LYS 115 HB3 -0.03 0.03 -0.10 -0.04 1.79 1.65 2ofeB1 LYS 115 HG2 -0.09 0.02 -0.26 -0.04 1.46 1.08 2ofeB1 LYS 115 HG3 -0.07 -0.10 -0.16 -0.04 1.46 1.10 2ofeB1 LYS 115 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 2ofeB1 LYS 115 HD3 -0.05 0.07 -0.08 -0.04 1.68 1.58 2ofeB1 LYS 115 HE2 -0.06 -0.03 -0.07 -0.04 2.99 2.79 2ofeB1 LYS 115 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2ofeB1 ASN 116 H 0.15 0.44 0.21 -0.55 8.53 8.78 2ofeB1 ASN 116 HA 0.10 0.24 0.88 -0.75 4.76 5.23 2ofeB1 ASN 116 HB2 0.14 -0.10 0.27 -0.04 2.88 3.15 2ofeB1 ASN 116 HB3 0.29 0.08 0.13 -0.04 2.79 3.25 2ofeB1 ASN 116 HD21 0.30 0.04 0.01 -0.04 7.03 7.33 2ofeB1 ASN 116 HD22 0.35 0.03 0.07 -0.04 7.74 8.15 2ofeB1 ALA 117 H 0.07 0.14 0.17 -0.55 8.40 8.23 2ofeB1 ALA 117 HA 0.03 0.17 0.36 -0.75 4.34 4.14 2ofeB1 ALA 117 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2ofeB1 LYS 118 H 0.06 -0.06 -0.26 -0.55 8.42 7.61 2ofeB1 LYS 118 HA 0.02 0.22 0.62 -0.75 4.32 4.43 2ofeB1 LYS 118 HB2 0.07 -0.13 0.02 -0.04 1.87 1.79 2ofeB1 LYS 118 HB3 0.03 0.08 0.08 -0.04 1.79 1.94 2ofeB1 LYS 118 HG2 0.03 0.10 -0.01 -0.04 1.46 1.54 2ofeB1 LYS 118 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 2ofeB1 LYS 118 HD2 0.04 0.05 -0.02 -0.04 1.69 1.72 2ofeB1 LYS 118 HD3 0.08 -0.08 -0.01 -0.04 1.68 1.62 2ofeB1 LYS 118 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2ofeB1 LYS 118 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 2ofeB1 GLY 119 H 0.02 0.35 -0.41 -0.55 8.43 7.85 2ofeB1 GLY 119 HA2 -0.02 0.08 0.21 -0.51 4.01 3.77 2ofeB1 GLY 119 HA3 -0.02 0.17 0.58 -0.51 4.01 4.22 2ofeB1 ARG 120 H -0.03 -0.10 -0.16 -0.55 8.46 7.62 2ofeB1 ARG 120 HA -0.20 0.20 0.61 -0.75 4.34 4.20 2ofeB1 ARG 120 HB2 -0.07 0.04 -0.01 -0.04 1.90 1.82 2ofeB1 ARG 120 HB3 -0.24 -0.12 0.02 -0.04 1.80 1.42 2ofeB1 ARG 120 HG2 -0.90 0.13 -0.10 -0.04 1.67 0.75 2ofeB1 ARG 120 HG3 -0.27 0.14 0.03 -0.04 1.67 1.53 2ofeB1 ARG 120 HD2 -0.16 -0.04 -0.12 -0.04 3.22 2.86 2ofeB1 ARG 120 HD3 -0.12 -0.06 -0.11 -0.04 3.22 2.90 2ofeB1 ASN 121 H -0.35 0.18 0.21 -0.55 8.53 8.03 2ofeB1 ASN 121 HA -0.28 0.22 0.78 -0.75 4.76 4.73 2ofeB1 ASN 121 HB2 -0.19 0.07 0.05 -0.04 2.88 2.77 2ofeB1 ASN 121 HB3 -0.25 -0.06 0.05 -0.04 2.79 2.50 2ofeB1 ASN 121 HD21 -0.14 0.01 -0.19 -0.04 7.03 6.67 2ofeB1 ASN 121 HD22 -0.17 -0.04 -0.26 -0.04 7.74 7.22 2ofeB1 PHE 122 H -0.14 0.64 0.38 -0.55 8.34 8.66 2ofeB1 PHE 122 HA -0.37 0.21 0.90 -0.75 4.62 4.60 2ofeB1 PHE 122 HB2 -0.37 -0.01 0.04 -0.04 3.15 2.77 2ofeB1 PHE 122 HB3 -0.69 0.02 -0.03 -0.04 3.06 2.32 2ofeB1 PHE 122 HD2 -0.81 0.09 -0.11 -0.04 7.28 6.41 2ofeB1 PHE 122 HE2 -0.63 -0.08 -0.12 -0.04 7.38 6.50 2ofeB1 PHE 122 HZ -0.04 -0.07 -0.14 -0.04 7.32 7.03 2ofeB1 GLU 123 H -0.10 0.52 0.29 -0.55 8.60 8.76 2ofeB1 GLU 123 HA -0.08 0.32 1.17 -0.75 4.29 4.94 2ofeB1 GLU 123 HB2 -0.10 -0.04 -0.16 -0.04 2.09 1.74 2ofeB1 GLU 123 HB3 -0.08 -0.04 0.03 -0.04 1.99 1.86 2ofeB1 GLU 123 HG2 -0.02 -0.03 -0.44 -0.04 2.34 1.81 2ofeB1 GLU 123 HG3 -0.04 0.08 -0.13 -0.04 2.34 2.21 2ofeB1 ILE 124 H 0.02 0.71 0.35 -0.55 8.25 8.79 2ofeB1 ILE 124 HA 0.05 0.33 1.02 -0.75 4.18 4.82 2ofeB1 ILE 124 HB 0.06 -0.05 0.05 -0.04 1.89 1.91 2ofeB1 ILE 124 HG12 0.08 0.02 -0.03 -0.04 1.49 1.52 2ofeB1 ILE 124 HG13 -0.00 -0.09 -0.30 -0.04 1.21 0.77 2ofeB1 ILE 124 HG23 0.03 0.02 -0.25 -0.04 0.93 0.68 2ofeB1 ILE 124 HD13 -0.44 -0.02 -0.13 -0.04 0.88 0.25 2ofeB1 VAL 125 H 0.03 0.60 0.25 -0.55 8.24 8.57 2ofeB1 VAL 125 HA 0.13 0.28 0.91 -0.75 4.13 4.69 2ofeB1 VAL 125 HB 0.03 -0.03 -0.04 -0.04 2.12 2.04 2ofeB1 VAL 125 HG13 -0.00 -0.03 0.00 -0.04 0.97 0.90 2ofeB1 VAL 125 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 2ofeB1 TYR 126 H 0.35 0.83 0.28 -0.55 8.29 9.21 2ofeB1 TYR 126 HA 0.11 0.06 0.99 -0.75 4.56 4.96 2ofeB1 TYR 126 HB2 0.08 0.02 0.23 -0.04 3.06 3.35 2ofeB1 TYR 126 HB3 0.09 0.02 -0.15 -0.04 2.98 2.89 2ofeB1 TYR 126 HD2 0.09 0.09 -0.08 -0.04 7.15 7.20 2ofeB1 TYR 126 HE2 0.06 -0.00 -0.21 -0.04 6.85 6.65 2ofeB1 THR 127 H 0.13 0.30 0.31 -0.55 8.28 8.48 2ofeB1 THR 127 HA 0.09 0.11 0.64 -0.75 4.39 4.48 2ofeB1 THR 127 HB 0.05 -0.01 0.04 -0.04 4.32 4.36 2ofeB1 THR 127 HG23 0.04 0.01 -0.03 -0.04 1.22 1.19 2ofeB1 GLU 128 H 0.21 0.39 0.17 -0.55 8.60 8.82 2ofeB1 GLU 128 HA 0.11 0.12 0.65 -0.75 4.29 4.42 2ofeB1 GLU 128 HB2 0.08 0.04 0.14 -0.04 2.09 2.31 2ofeB1 GLU 128 HB3 0.27 -0.08 0.28 -0.04 1.99 2.42 2ofeB1 GLU 128 HG2 0.19 0.08 0.12 -0.04 2.34 2.69 2ofeB1 GLU 128 HG3 0.20 0.05 0.01 -0.04 2.34 2.56 2ofeB1 ALA 129 H 0.10 0.17 0.00 -0.55 8.40 8.13 2ofeB1 ALA 129 HA 0.08 0.16 0.67 -0.75 4.34 4.50 2ofeB1 ALA 129 HB3 0.06 0.04 0.07 -0.04 1.41 1.54 2ofeB1 GLU 130 H 0.09 0.10 -0.11 -0.55 8.60 8.14 2ofeB1 GLU 130 HA 0.06 0.23 1.01 -0.75 4.29 4.83 2ofeB1 GLU 130 HB2 0.06 -0.03 0.04 -0.04 2.09 2.11 2ofeB1 GLU 130 HB3 0.05 0.01 0.05 -0.04 1.99 2.06 2ofeB1 GLU 130 HG2 0.04 0.11 -0.05 -0.04 2.34 2.39 2ofeB1 GLU 130 HG3 0.05 -0.12 -0.20 -0.04 2.34 2.02 2ofeB1 GLY 131 H 0.10 0.17 0.17 -0.55 8.43 8.32 2ofeB1 GLY 131 HA2 0.09 0.06 0.34 -0.51 4.01 3.98 2ofeB1 GLY 131 HA3 0.06 0.02 0.38 -0.51 4.01 3.97 2ofeB1 ASN 132 H -0.00 0.10 0.18 -0.55 8.53 8.27 2ofeB1 ASN 132 HA 0.01 0.18 0.67 -0.75 4.76 4.86 2ofeB1 ASN 132 HB2 -0.15 -0.06 0.12 -0.04 2.88 2.75 2ofeB1 ASN 132 HB3 -0.33 0.25 0.27 -0.04 2.79 2.94 2ofeB1 ASN 132 HD21 -0.67 -0.11 -0.05 -0.04 7.03 6.16 2ofeB1 ASN 132 HD22 -0.85 0.60 0.04 -0.04 7.74 7.49 2ofeB1 ASP 133 H 0.06 0.12 -0.13 -0.55 8.40 7.91 2ofeB1 ASP 133 HA 0.01 0.16 0.93 -0.75 4.63 4.98 2ofeB1 ASP 133 HB2 0.03 -0.00 -0.02 -0.04 2.71 2.68 2ofeB1 ASP 133 HB3 0.09 -0.03 0.17 -0.04 2.70 2.89 2ofeB1 LEU 134 H 0.00 0.73 0.18 -0.55 8.37 8.73 2ofeB1 LEU 134 HA 0.18 0.20 0.55 -0.75 4.35 4.53 2ofeB1 LEU 134 HB2 0.14 0.03 0.14 -0.04 1.64 1.91 2ofeB1 LEU 134 HB3 0.32 -0.01 0.02 -0.04 1.64 1.92 2ofeB1 LEU 134 HG 0.15 -0.07 -0.40 -0.04 1.64 1.29 2ofeB1 LEU 134 HD13 0.10 -0.00 -0.14 -0.04 0.93 0.84 2ofeB1 LEU 134 HD23 0.06 0.01 -0.32 -0.04 0.89 0.60 2ofeB1 HIS 135 H 0.31 0.57 0.38 -0.55 8.41 9.13 2ofeB1 HIS 135 HA 0.04 0.23 1.09 -0.75 4.63 5.24 2ofeB1 HIS 135 HB2 0.08 -0.13 0.17 -0.04 3.26 3.33 2ofeB1 HIS 135 HB3 0.05 0.02 0.05 -0.04 3.20 3.28 2ofeB1 HIS 135 HD2 0.07 0.18 -0.15 -0.04 6.97 7.02 2ofeB1 HIS 135 HE1 0.03 -0.03 -0.09 -0.04 7.75 7.61 2ofeB1 ALA 136 H -0.03 0.81 0.42 -0.55 8.40 9.05 2ofeB1 ALA 136 HA -0.06 0.11 1.17 -0.75 4.34 4.80 2ofeB1 ALA 136 HB3 -0.59 0.01 -0.16 -0.04 1.41 0.63 2ofeB1 ASN 137 H 0.02 0.66 0.40 -0.55 8.53 9.06 2ofeB1 ASN 137 HA 0.16 0.23 1.08 -0.75 4.76 5.47 2ofeB1 ASN 137 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 2ofeB1 ASN 137 HB3 0.07 0.02 -0.02 -0.04 2.79 2.82 2ofeB1 ASN 137 HD21 -0.07 0.00 -0.03 -0.04 7.03 6.90 2ofeB1 ASN 137 HD22 -0.13 -0.01 -0.02 -0.04 7.74 7.54 2ofeB1 LEU 138 H 0.15 0.75 0.32 -0.55 8.37 9.05 2ofeB1 LEU 138 HA 0.08 0.29 1.00 -0.75 4.35 4.97 2ofeB1 LEU 138 HB2 0.26 0.01 -0.01 -0.04 1.64 1.85 2ofeB1 LEU 138 HB3 0.09 -0.03 0.10 -0.04 1.64 1.76 2ofeB1 LEU 138 HG -0.07 -0.05 -0.29 -0.04 1.64 1.19 2ofeB1 LEU 138 HD13 0.05 0.05 -0.11 -0.04 0.93 0.88 2ofeB1 LEU 138 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 2ofeB1 ILE 139 H -0.01 0.79 0.26 -0.55 8.25 8.74 2ofeB1 ILE 139 HA 0.05 0.24 1.05 -0.75 4.18 4.76 2ofeB1 ILE 139 HB -0.07 -0.06 0.07 -0.04 1.89 1.79 2ofeB1 ILE 139 HG12 -0.14 0.02 -0.10 -0.04 1.49 1.23 2ofeB1 ILE 139 HG13 -0.02 -0.02 -0.32 -0.04 1.21 0.81 2ofeB1 ILE 139 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 2ofeB1 ILE 139 HD13 -0.04 0.04 -0.18 -0.04 0.88 0.66 2ofeB1 ILE 140 H -0.05 0.81 0.39 -0.55 8.25 8.85 2ofeB1 ILE 140 HA -0.32 0.14 0.91 -0.75 4.18 4.15 2ofeB1 ILE 140 HB -0.11 -0.07 0.22 -0.04 1.89 1.89 2ofeB1 ILE 140 HG12 -0.29 0.01 -0.17 -0.04 1.49 0.99 2ofeB1 ILE 140 HG13 -0.16 0.08 -0.17 -0.04 1.21 0.93 2ofeB1 ILE 140 HG23 -0.42 -0.02 -0.09 -0.04 0.93 0.35 2ofeB1 ILE 140 HD13 -0.28 -0.01 -0.13 -0.04 0.88 0.41 2ofeB1 GLY 141 H -0.50 0.74 0.24 -0.55 8.43 8.36 2ofeB1 GLY 141 HA2 -0.14 0.15 0.40 -0.51 4.01 3.91 2ofeB1 GLY 141 HA3 -0.25 0.03 0.23 -0.51 4.01 3.50