============================================================================= 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 18.890 -3.131 24.868 -99.200 -91.000 TYR 9 0.840 27.077 8.968 42.771 -99.200 -91.000 PHE 16 1.000 33.139 20.503 39.320 -99.200 -91.000 PHE 17 1.000 38.480 14.707 36.411 -99.200 -91.000 HIS 18 0.900 34.511 21.236 32.926 -99.200 -91.000 TRP 25 1.040 29.558 2.833 16.221 -99.200 -91.000 TRP6 25 1.020 31.089 3.882 14.743 -99.200 -91.000 TYR 27 0.840 28.442 -0.460 13.664 -99.200 -91.000 TRP 33 1.040 25.609 10.583 24.896 -99.200 -91.000 TRP6 33 1.020 25.675 9.467 26.983 -99.200 -91.000 HIS 40 0.900 25.829 13.904 31.543 -99.200 -91.000 PHE 55 1.000 32.364 13.100 32.568 -99.200 -91.000 HIS 56 0.900 40.389 19.326 30.137 -99.200 -91.000 PHE 63 1.000 36.671 10.490 33.355 -99.200 -91.000 PHE 67 1.000 28.708 5.170 30.706 -99.200 -91.000 HIS 70 0.900 29.131 -7.290 21.362 -99.200 -91.000 TYR 72 0.840 19.699 -8.879 21.520 -99.200 -91.000 TRP 75 1.040 29.675 -2.012 24.995 -99.200 -91.000 TRP6 75 1.020 31.467 -0.470 24.798 -99.200 -91.000 TYR 95 0.840 35.495 1.834 23.358 -99.200 -91.000 TYR 96 0.840 31.330 0.046 17.985 -99.200 -91.000 TYR 112 0.840 37.913 -1.026 32.840 -99.200 -91.000 PHE 122 1.000 39.705 8.838 36.162 -99.200 -91.000 TYR 126 0.840 26.206 -0.446 32.817 -99.200 -91.000 HIS 135 0.900 18.294 3.518 35.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ofeA1 THR 1 HA 0.08 0.01 -0.09 -0.75 4.39 3.64 2ofeA1 THR 1 HB 0.00 0.10 0.00 -0.04 4.32 4.38 2ofeA1 THR 1 HG23 0.01 -0.03 0.02 -0.04 1.22 1.17 2ofeA1 TYR 2 H 0.16 0.43 0.14 -0.55 8.29 8.47 2ofeA1 TYR 2 HA 0.00 0.27 0.94 -0.75 4.56 5.02 2ofeA1 TYR 2 HB2 0.00 -0.05 -0.08 -0.04 3.06 2.90 2ofeA1 TYR 2 HB3 -0.00 0.02 -0.15 -0.04 2.98 2.81 2ofeA1 TYR 2 HD2 0.04 -0.00 -0.28 -0.04 7.15 6.87 2ofeA1 TYR 2 HE2 0.13 0.04 -0.16 -0.04 6.85 6.82 2ofeA1 LYS 3 H 0.03 0.71 0.34 -0.55 8.42 8.95 2ofeA1 LYS 3 HA -0.06 0.33 1.10 -0.75 4.32 4.93 2ofeA1 LYS 3 HB2 -0.05 -0.01 -0.06 -0.04 1.87 1.72 2ofeA1 LYS 3 HB3 -0.05 -0.04 0.16 -0.04 1.79 1.82 2ofeA1 LYS 3 HG2 -0.12 -0.02 -0.28 -0.04 1.46 1.00 2ofeA1 LYS 3 HG3 -0.08 0.01 -0.16 -0.04 1.46 1.19 2ofeA1 LYS 3 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.49 2ofeA1 LYS 3 HD3 -0.06 -0.04 -0.15 -0.04 1.68 1.39 2ofeA1 LYS 3 HE2 -0.03 -0.01 -0.14 -0.04 2.99 2.76 2ofeA1 LYS 3 HE3 -0.03 0.04 -0.10 -0.04 2.99 2.85 2ofeA1 ILE 4 H -0.15 0.73 0.30 -0.55 8.25 8.58 2ofeA1 ILE 4 HA -0.07 0.30 0.85 -0.75 4.18 4.52 2ofeA1 ILE 4 HB -0.17 -0.06 0.08 -0.04 1.89 1.69 2ofeA1 ILE 4 HG12 0.15 0.06 -0.14 -0.04 1.49 1.52 2ofeA1 ILE 4 HG13 0.01 -0.04 -0.51 -0.04 1.21 0.64 2ofeA1 ILE 4 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.53 2ofeA1 ILE 4 HD13 0.07 0.01 -0.23 -0.04 0.88 0.69 2ofeA1 THR 5 H -0.27 0.71 0.31 -0.55 8.28 8.49 2ofeA1 THR 5 HA -0.07 0.17 0.93 -0.75 4.39 4.66 2ofeA1 THR 5 HB -0.37 -0.01 0.16 -0.04 4.32 4.06 2ofeA1 THR 5 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 2ofeA1 VAL 6 H 0.03 0.76 0.32 -0.55 8.24 8.80 2ofeA1 VAL 6 HA -0.09 0.31 1.00 -0.75 4.13 4.59 2ofeA1 VAL 6 HB 0.04 -0.04 0.19 -0.04 2.12 2.26 2ofeA1 VAL 6 HG13 -0.02 -0.02 -0.22 -0.04 0.97 0.67 2ofeA1 VAL 6 HG23 -0.76 0.02 -0.18 -0.04 0.95 -0.02 2ofeA1 ARG 7 H 0.06 0.65 0.45 -0.55 8.46 9.07 2ofeA1 ARG 7 HA 0.00 0.16 0.99 -0.75 4.34 4.74 2ofeA1 ARG 7 HB2 0.19 -0.02 0.19 -0.04 1.90 2.22 2ofeA1 ARG 7 HB3 -0.09 0.03 -0.00 -0.04 1.80 1.69 2ofeA1 ARG 7 HG2 0.00 0.07 -0.01 -0.04 1.67 1.69 2ofeA1 ARG 7 HG3 0.06 -0.03 -0.21 -0.04 1.67 1.45 2ofeA1 ARG 7 HD2 0.14 -0.02 -0.06 -0.04 3.22 3.24 2ofeA1 ARG 7 HD3 0.15 -0.01 -0.04 -0.04 3.22 3.28 2ofeA1 VAL 8 H -0.04 0.25 0.22 -0.55 8.24 8.12 2ofeA1 VAL 8 HA 0.05 0.23 1.04 -0.75 4.13 4.70 2ofeA1 VAL 8 HB 0.05 0.03 0.15 -0.04 2.12 2.30 2ofeA1 VAL 8 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.65 2ofeA1 VAL 8 HG23 0.20 -0.00 -0.09 -0.04 0.95 1.02 2ofeA1 TYR 9 H 0.17 0.85 0.44 -0.55 8.29 9.21 2ofeA1 TYR 9 HA 0.02 0.16 0.92 -0.75 4.56 4.90 2ofeA1 TYR 9 HB2 -0.02 -0.05 0.15 -0.04 3.06 3.10 2ofeA1 TYR 9 HB3 -0.01 0.02 -0.03 -0.04 2.98 2.92 2ofeA1 TYR 9 HD2 0.01 0.04 -0.08 -0.04 7.15 7.08 2ofeA1 TYR 9 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 2ofeA1 GLN 10 H 0.08 0.27 0.18 -0.55 8.47 8.45 2ofeA1 GLN 10 HA 0.03 0.12 1.06 -0.75 4.36 4.81 2ofeA1 GLN 10 HB2 0.11 0.05 0.14 -0.04 2.15 2.42 2ofeA1 GLN 10 HB3 0.11 -0.00 0.06 -0.04 2.02 2.15 2ofeA1 GLN 10 HG2 -0.01 -0.00 -0.12 -0.04 2.40 2.22 2ofeA1 GLN 10 HG3 -0.00 0.04 -0.16 -0.04 2.39 2.23 2ofeA1 GLN 10 HE21 -0.97 0.28 0.13 -0.04 6.97 6.37 2ofeA1 GLN 10 HE22 -0.17 0.00 0.01 -0.04 7.69 7.49 2ofeA1 THR 11 H 0.02 0.30 0.25 -0.55 8.28 8.30 2ofeA1 THR 11 HA 0.05 0.22 0.80 -0.75 4.39 4.70 2ofeA1 THR 11 HB 0.00 -0.01 0.09 -0.04 4.32 4.37 2ofeA1 THR 11 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 2ofeA1 ASN 12 H 0.05 0.05 0.05 -0.55 8.53 8.13 2ofeA1 ASN 12 HA 0.02 0.30 0.96 -0.75 4.76 5.28 2ofeA1 ASN 12 HB2 -0.02 0.06 -0.01 -0.04 2.88 2.87 2ofeA1 ASN 12 HB3 0.04 -0.10 0.11 -0.04 2.79 2.80 2ofeA1 ASN 12 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 2ofeA1 ASN 12 HD22 -0.04 0.38 -0.01 -0.04 7.74 8.03 2ofeA1 PRO 13 HA 0.09 0.16 0.35 -0.51 4.44 4.52 2ofeA1 PRO 13 HB2 0.03 0.03 0.06 -0.04 2.28 2.35 2ofeA1 PRO 13 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 2ofeA1 PRO 13 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 2ofeA1 PRO 13 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 2ofeA1 PRO 13 HD2 0.02 0.07 0.24 -0.04 3.68 3.98 2ofeA1 PRO 13 HD3 0.03 0.26 0.21 -0.04 3.65 4.11 2ofeA1 ASN 14 H 0.04 0.05 -0.48 -0.55 8.53 7.59 2ofeA1 ASN 14 HA 0.03 0.14 0.52 -0.75 4.76 4.69 2ofeA1 ASN 14 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 2ofeA1 ASN 14 HB3 0.02 0.00 0.04 -0.04 2.79 2.81 2ofeA1 ASN 14 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 2ofeA1 ASN 14 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2ofeA1 ALA 15 H 0.09 0.44 -0.36 -0.55 8.40 8.03 2ofeA1 ALA 15 HA 0.01 0.05 0.51 -0.75 4.34 4.16 2ofeA1 ALA 15 HB3 -0.03 -0.01 -0.11 -0.04 1.41 1.22 2ofeA1 PHE 16 H 0.03 0.10 0.12 -0.55 8.34 8.03 2ofeA1 PHE 16 HA 0.13 0.15 0.69 -0.75 4.62 4.84 2ofeA1 PHE 16 HB2 0.04 0.08 -0.05 -0.04 3.15 3.18 2ofeA1 PHE 16 HB3 0.04 -0.07 0.13 -0.04 3.06 3.13 2ofeA1 PHE 16 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.28 2ofeA1 PHE 16 HE2 0.07 -0.02 -0.02 -0.04 7.38 7.37 2ofeA1 PHE 16 HZ 0.08 -0.02 0.01 -0.04 7.32 7.35 2ofeA1 PHE 17 H -0.00 0.16 0.05 -0.55 8.34 7.99 2ofeA1 PHE 17 HA 0.01 0.28 0.71 -0.75 4.62 4.87 2ofeA1 PHE 17 HB2 -0.03 -0.00 -0.02 -0.04 3.15 3.05 2ofeA1 PHE 17 HB3 0.13 0.01 -0.16 -0.04 3.06 3.00 2ofeA1 PHE 17 HD2 0.11 0.02 -0.32 -0.04 7.28 7.04 2ofeA1 PHE 17 HE2 0.17 -0.00 -0.34 -0.04 7.38 7.16 2ofeA1 PHE 17 HZ 0.23 -0.03 -0.18 -0.04 7.32 7.30 2ofeA1 HIS 18 H -0.08 0.53 0.36 -0.55 8.41 8.67 2ofeA1 HIS 18 HA 0.12 0.17 0.64 -0.75 4.63 4.80 2ofeA1 HIS 18 HB2 0.08 0.07 0.12 -0.04 3.26 3.48 2ofeA1 HIS 18 HB3 0.08 0.04 -0.08 -0.04 3.20 3.20 2ofeA1 HIS 18 HD2 0.02 0.14 -0.15 -0.04 6.97 6.93 2ofeA1 HIS 18 HE1 0.14 -0.06 -0.09 -0.04 7.75 7.69 2ofeA1 PRO 19 HA -0.92 0.18 0.71 -0.51 4.44 3.90 2ofeA1 PRO 19 HB2 -0.47 0.01 0.00 -0.04 2.28 1.78 2ofeA1 PRO 19 HB3 -0.97 0.01 0.08 -0.04 2.02 1.09 2ofeA1 PRO 19 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 2ofeA1 PRO 19 HG3 0.07 0.05 0.06 -0.04 2.03 2.18 2ofeA1 PRO 19 HD2 0.17 0.12 0.24 -0.04 3.68 4.16 2ofeA1 PRO 19 HD3 0.23 0.13 0.15 -0.04 3.65 4.12 2ofeA1 VAL 20 H -0.41 0.66 0.47 -0.55 8.24 8.40 2ofeA1 VAL 20 HA -0.10 0.23 0.94 -0.75 4.13 4.44 2ofeA1 VAL 20 HB -0.12 -0.03 0.12 -0.04 2.12 2.06 2ofeA1 VAL 20 HG13 -0.16 0.04 -0.16 -0.04 0.97 0.65 2ofeA1 VAL 20 HG23 -0.17 -0.01 -0.19 -0.04 0.95 0.55 2ofeA1 GLU 21 H -0.34 0.25 0.25 -0.55 8.60 8.22 2ofeA1 GLU 21 HA -0.14 0.14 0.56 -0.75 4.29 4.09 2ofeA1 GLU 21 HB2 -0.12 0.14 -0.24 -0.04 2.09 1.83 2ofeA1 GLU 21 HB3 -0.16 -0.14 0.04 -0.04 1.99 1.69 2ofeA1 GLU 21 HG2 -0.07 0.02 -0.10 -0.04 2.34 2.16 2ofeA1 GLU 21 HG3 -0.06 0.14 0.12 -0.04 2.34 2.49 2ofeA1 LYS 22 H -0.14 0.27 0.13 -0.55 8.42 8.14 2ofeA1 LYS 22 HA -0.39 0.36 0.83 -0.75 4.32 4.37 2ofeA1 LYS 22 HB2 -1.34 0.05 0.05 -0.04 1.87 0.59 2ofeA1 LYS 22 HB3 -0.73 0.02 0.03 -0.04 1.79 1.07 2ofeA1 LYS 22 HG2 -0.16 -0.07 0.05 -0.04 1.46 1.25 2ofeA1 LYS 22 HG3 -0.05 0.02 0.00 -0.04 1.46 1.39 2ofeA1 LYS 22 HD2 -0.35 0.01 -0.09 -0.04 1.69 1.22 2ofeA1 LYS 22 HD3 -0.22 -0.02 -0.12 -0.04 1.68 1.28 2ofeA1 LYS 22 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2ofeA1 LYS 22 HE3 0.13 0.07 -0.09 -0.04 2.99 3.05 2ofeA1 THR 23 H 0.13 0.56 0.30 -0.55 8.28 8.71 2ofeA1 THR 23 HA 0.18 0.23 0.94 -0.75 4.39 4.99 2ofeA1 THR 23 HB 0.17 0.07 -0.03 -0.04 4.32 4.49 2ofeA1 THR 23 HG23 0.05 -0.02 -0.29 -0.04 1.22 0.93 2ofeA1 VAL 24 H 0.19 0.24 0.16 -0.55 8.24 8.29 2ofeA1 VAL 24 HA 0.19 0.20 1.01 -0.75 4.13 4.78 2ofeA1 VAL 24 HB 0.07 -0.01 0.05 -0.04 2.12 2.20 2ofeA1 VAL 24 HG13 -0.02 0.07 -0.23 -0.04 0.97 0.75 2ofeA1 VAL 24 HG23 0.05 -0.00 -0.36 -0.04 0.95 0.60 2ofeA1 TRP 25 H 0.31 0.64 0.25 -0.55 7.97 8.63 2ofeA1 TRP 25 HA -0.03 0.06 0.55 -0.75 4.62 4.43 2ofeA1 TRP 25 HB2 0.09 0.01 -0.03 -0.04 3.23 3.26 2ofeA1 TRP 25 HB3 -0.02 -0.08 0.14 -0.04 3.23 3.23 2ofeA1 TRP 25 HD1 -0.78 0.07 0.02 -0.04 7.22 6.49 2ofeA1 TRP 25 HE1 -3.09 0.09 0.02 -0.04 10.20 7.17 2ofeA1 TRP 25 HE3 -0.04 0.01 -0.04 -0.04 7.59 7.49 2ofeA1 TRP 25 HZ2 -0.52 0.06 0.01 -0.04 7.44 6.95 2ofeA1 TRP 25 HZ3 -0.03 0.01 0.00 -0.04 7.13 7.07 2ofeA1 TRP 25 HH2 -0.08 0.03 0.00 -0.04 7.19 7.10 2ofeA1 LYS 26 H -2.16 0.09 0.17 -0.55 8.42 5.96 2ofeA1 LYS 26 HA -0.36 0.15 0.22 -0.75 4.32 3.58 2ofeA1 LYS 26 HB2 -0.42 0.02 0.10 -0.04 1.87 1.52 2ofeA1 LYS 26 HB3 -0.66 0.01 0.11 -0.04 1.79 1.21 2ofeA1 LYS 26 HG2 -2.82 -0.06 0.10 -0.04 1.46 -1.37 2ofeA1 LYS 26 HG3 -0.78 0.02 -0.17 -0.04 1.46 0.49 2ofeA1 LYS 26 HD2 -0.36 0.01 -0.00 -0.04 1.69 1.30 2ofeA1 LYS 26 HD3 -0.67 -0.01 0.02 -0.04 1.68 0.99 2ofeA1 LYS 26 HE2 -0.45 0.00 0.00 -0.04 2.99 2.51 2ofeA1 LYS 26 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84 2ofeA1 TYR 27 H -0.94 0.00 -0.15 -0.55 8.29 6.65 2ofeA1 TYR 27 HA -0.22 0.07 0.49 -0.75 4.56 4.15 2ofeA1 TYR 27 HB2 0.02 0.09 -0.01 -0.04 3.06 3.12 2ofeA1 TYR 27 HB3 -0.02 0.00 0.05 -0.04 2.98 2.98 2ofeA1 TYR 27 HD2 -0.10 0.12 -0.02 -0.04 7.15 7.11 2ofeA1 TYR 27 HE2 0.12 0.02 0.01 -0.04 6.85 6.95 2ofeA1 ALA 28 H 0.03 0.13 0.10 -0.55 8.40 8.11 2ofeA1 ALA 28 HA 0.01 0.04 0.23 -0.75 4.34 3.87 2ofeA1 ALA 28 HB3 0.06 0.05 -0.32 -0.04 1.41 1.15 2ofeA1 ASN 29 H -0.02 0.04 -0.19 -0.55 8.53 7.82 2ofeA1 ASN 29 HA -0.03 -0.01 0.23 -0.75 4.76 4.20 2ofeA1 ASN 29 HB2 -0.00 0.19 -0.06 -0.04 2.88 2.96 2ofeA1 ASN 29 HB3 -0.01 -0.02 0.19 -0.04 2.79 2.91 2ofeA1 ASN 29 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 2ofeA1 ASN 29 HD22 0.00 0.12 -0.09 -0.04 7.74 7.72 2ofeA1 GLY 30 H -0.04 0.39 -0.57 -0.55 8.43 7.66 2ofeA1 GLY 30 HA2 -0.06 0.26 0.27 -0.51 4.01 3.96 2ofeA1 GLY 30 HA3 -0.05 -0.06 0.33 -0.51 4.01 3.71 2ofeA1 GLY 31 H -0.03 0.23 0.28 -0.55 8.43 8.36 2ofeA1 GLY 31 HA2 -0.05 0.03 0.44 -0.51 4.01 3.92 2ofeA1 GLY 31 HA3 -0.08 0.16 0.59 -0.51 4.01 4.17 2ofeA1 THR 32 H -0.14 0.64 0.36 -0.55 8.28 8.59 2ofeA1 THR 32 HA 0.01 0.09 0.87 -0.75 4.39 4.61 2ofeA1 THR 32 HB 0.03 0.06 -0.03 -0.04 4.32 4.33 2ofeA1 THR 32 HG23 -0.00 -0.01 -0.20 -0.04 1.22 0.98 2ofeA1 TRP 33 H 0.22 0.15 0.16 -0.55 7.97 7.96 2ofeA1 TRP 33 HA 0.01 0.31 0.99 -0.75 4.62 5.18 2ofeA1 TRP 33 HB2 0.01 -0.03 0.08 -0.04 3.23 3.25 2ofeA1 TRP 33 HB3 0.03 0.02 -0.07 -0.04 3.23 3.17 2ofeA1 TRP 33 HD1 0.01 -0.03 -0.39 -0.04 7.22 6.77 2ofeA1 TRP 33 HE1 0.03 0.20 0.02 -0.04 10.20 10.42 2ofeA1 TRP 33 HE3 0.03 0.05 -0.27 -0.04 7.59 7.36 2ofeA1 TRP 33 HZ2 0.10 0.01 -0.40 -0.04 7.44 7.10 2ofeA1 TRP 33 HZ3 -0.10 0.11 -0.31 -0.04 7.13 6.79 2ofeA1 TRP 33 HH2 -0.20 0.01 -0.12 -0.04 7.19 6.83 2ofeA1 THR 34 H 0.27 0.61 0.33 -0.55 8.28 8.94 2ofeA1 THR 34 HA 0.13 0.14 0.64 -0.75 4.39 4.55 2ofeA1 THR 34 HB 0.07 0.04 -0.13 -0.04 4.32 4.25 2ofeA1 THR 34 HG23 0.05 0.03 -0.15 -0.04 1.22 1.10 2ofeA1 ILE 35 H 0.05 0.23 0.19 -0.55 8.25 8.16 2ofeA1 ILE 35 HA -0.02 0.44 1.07 -0.75 4.18 4.91 2ofeA1 ILE 35 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 2ofeA1 ILE 35 HG12 -0.21 0.06 -0.15 -0.04 1.49 1.15 2ofeA1 ILE 35 HG13 0.05 -0.09 -0.49 -0.04 1.21 0.64 2ofeA1 ILE 35 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2ofeA1 ILE 35 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.77 2ofeA1 THR 36 H -0.03 0.66 0.21 -0.55 8.28 8.57 2ofeA1 THR 36 HA -0.00 0.11 0.74 -0.75 4.39 4.48 2ofeA1 THR 36 HB 0.01 0.02 0.03 -0.04 4.32 4.34 2ofeA1 THR 36 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2ofeA1 ASP 37 H -0.01 0.18 0.10 -0.55 8.40 8.12 2ofeA1 ASP 37 HA -0.01 0.04 0.34 -0.75 4.63 4.25 2ofeA1 ASP 37 HB2 0.00 0.13 0.02 -0.04 2.71 2.82 2ofeA1 ASP 37 HB3 -0.00 0.03 0.18 -0.04 2.70 2.87 2ofeA1 ASP 38 H -0.04 0.04 -0.22 -0.55 8.40 7.63 2ofeA1 ASP 38 HA -0.09 -0.02 0.23 -0.75 4.63 4.01 2ofeA1 ASP 38 HB2 -0.03 0.18 -0.21 -0.04 2.71 2.60 2ofeA1 ASP 38 HB3 -0.05 0.00 0.23 -0.04 2.70 2.85 2ofeA1 GLN 39 H -0.07 0.41 -0.49 -0.55 8.47 7.77 2ofeA1 GLN 39 HA -0.07 0.21 0.99 -0.75 4.36 4.74 2ofeA1 GLN 39 HB2 -0.00 0.02 0.04 -0.04 2.15 2.16 2ofeA1 GLN 39 HB3 0.02 -0.01 -0.09 -0.04 2.02 1.89 2ofeA1 GLN 39 HG2 0.00 -0.05 -0.08 -0.04 2.40 2.23 2ofeA1 GLN 39 HG3 -0.02 0.19 -0.12 -0.04 2.39 2.40 2ofeA1 GLN 39 HE21 0.05 -0.08 -0.08 -0.04 6.97 6.82 2ofeA1 GLN 39 HE22 0.01 0.28 -0.02 -0.04 7.69 7.92 2ofeA1 HIS 40 H 0.07 0.52 0.33 -0.55 8.41 8.79 2ofeA1 HIS 40 HA 0.12 0.23 0.91 -0.75 4.63 5.14 2ofeA1 HIS 40 HB2 0.04 -0.03 0.22 -0.04 3.26 3.44 2ofeA1 HIS 40 HB3 0.01 0.00 0.02 -0.04 3.20 3.19 2ofeA1 HIS 40 HD2 0.06 0.02 0.03 -0.04 6.97 7.03 2ofeA1 HIS 40 HE1 -0.11 -0.00 -0.06 -0.04 7.75 7.53 2ofeA1 VAL 41 H 0.27 0.71 0.33 -0.55 8.24 9.00 2ofeA1 VAL 41 HA 0.03 0.27 1.02 -0.75 4.13 4.70 2ofeA1 VAL 41 HB 0.05 -0.07 -0.00 -0.04 2.12 2.05 2ofeA1 VAL 41 HG13 -0.05 0.00 -0.27 -0.04 0.97 0.62 2ofeA1 VAL 41 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 2ofeA1 LEU 42 H -0.25 0.80 0.36 -0.55 8.37 8.74 2ofeA1 LEU 42 HA -0.71 0.28 1.03 -0.75 4.35 4.19 2ofeA1 LEU 42 HB2 -2.48 -0.06 0.01 -0.04 1.64 -0.93 2ofeA1 LEU 42 HB3 -0.66 0.00 0.19 -0.04 1.64 1.14 2ofeA1 LEU 42 HG -0.45 0.02 -0.41 -0.04 1.64 0.75 2ofeA1 LEU 42 HD13 -1.09 0.03 -0.19 -0.04 0.93 -0.35 2ofeA1 LEU 42 HD23 -0.40 -0.04 -0.11 -0.04 0.89 0.29 2ofeA1 THR 43 H -0.24 0.65 0.35 -0.55 8.28 8.49 2ofeA1 THR 43 HA -0.10 0.28 1.09 -0.75 4.39 4.91 2ofeA1 THR 43 HB -0.07 -0.06 0.12 -0.04 4.32 4.26 2ofeA1 THR 43 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 2ofeA1 MET 44 H -0.02 0.80 0.36 -0.55 8.47 9.07 2ofeA1 MET 44 HA -0.04 0.27 1.08 -0.75 4.52 5.07 2ofeA1 MET 44 HB2 0.05 -0.03 0.05 -0.04 2.15 2.18 2ofeA1 MET 44 HB3 0.03 0.06 0.05 -0.04 2.03 2.13 2ofeA1 MET 44 HG2 -0.05 0.03 -0.21 -0.04 2.63 2.36 2ofeA1 MET 44 HG3 -0.14 -0.08 -0.57 -0.04 2.56 1.72 2ofeA1 MET 44 HE3 -0.04 0.03 -0.30 -0.04 2.10 1.75 2ofeA1 GLY 45 H 0.01 0.66 0.16 -0.55 8.43 8.71 2ofeA1 GLY 45 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 2ofeA1 GLY 45 HA3 0.02 0.13 0.33 -0.51 4.01 3.98 2ofeA1 GLY 46 H 0.08 0.22 -0.20 -0.55 8.43 7.98 2ofeA1 GLY 46 HA2 0.22 0.12 0.27 -0.51 4.01 4.12 2ofeA1 GLY 46 HA3 0.10 0.03 0.36 -0.51 4.01 3.99 2ofeA1 SER 47 H 0.09 0.14 0.08 -0.55 8.46 8.22 2ofeA1 SER 47 HA -0.27 0.07 0.54 -0.75 4.49 4.08 2ofeA1 SER 47 HB2 -0.42 0.09 0.04 -0.04 3.95 3.62 2ofeA1 SER 47 HB3 -0.51 0.04 0.07 -0.04 3.93 3.49 2ofeA1 GLY 48 H 0.01 0.44 0.28 -0.55 8.43 8.62 2ofeA1 GLY 48 HA2 0.19 -0.02 0.37 -0.51 4.01 4.04 2ofeA1 GLY 48 HA3 0.09 0.11 0.74 -0.51 4.01 4.44 2ofeA1 THR 49 H 0.17 0.12 0.11 -0.55 8.28 8.13 2ofeA1 THR 49 HA 0.45 0.13 0.68 -0.75 4.39 4.90 2ofeA1 THR 49 HB 0.18 -0.03 -0.49 -0.04 4.32 3.94 2ofeA1 THR 49 HG23 0.07 0.07 -0.11 -0.04 1.22 1.21 2ofeA1 SER 50 H 0.29 0.27 0.21 -0.55 8.46 8.68 2ofeA1 SER 50 HA 0.01 0.19 0.79 -0.75 4.49 4.72 2ofeA1 SER 50 HB2 -0.13 0.06 -0.11 -0.04 3.95 3.73 2ofeA1 SER 50 HB3 0.40 0.07 -0.36 -0.04 3.93 4.00 2ofeA1 GLY 51 H 0.03 0.68 0.37 -0.55 8.43 8.97 2ofeA1 GLY 51 HA2 0.30 0.06 0.73 -0.51 4.01 4.59 2ofeA1 GLY 51 HA3 0.21 0.07 0.42 -0.51 4.01 4.20 2ofeA1 THR 52 H 0.41 0.30 0.21 -0.55 8.28 8.66 2ofeA1 THR 52 HA 0.20 0.29 1.07 -0.75 4.39 5.19 2ofeA1 THR 52 HB 0.14 -0.10 -0.01 -0.04 4.32 4.31 2ofeA1 THR 52 HG23 0.04 -0.01 -0.29 -0.04 1.22 0.93 2ofeA1 LEU 53 H 0.06 0.78 0.38 -0.55 8.37 9.06 2ofeA1 LEU 53 HA -0.49 0.28 1.08 -0.75 4.35 4.47 2ofeA1 LEU 53 HB2 0.04 -0.03 0.19 -0.04 1.64 1.80 2ofeA1 LEU 53 HB3 -0.68 0.01 0.05 -0.04 1.64 0.98 2ofeA1 LEU 53 HG -0.48 0.01 -0.08 -0.04 1.64 1.05 2ofeA1 LEU 53 HD13 -0.27 0.00 -0.04 -0.04 0.93 0.58 2ofeA1 LEU 53 HD23 -1.73 0.01 -0.00 -0.04 0.89 -0.87 2ofeA1 ARG 54 H -0.39 0.54 0.32 -0.55 8.46 8.37 2ofeA1 ARG 54 HA -0.26 0.29 1.19 -0.75 4.34 4.81 2ofeA1 ARG 54 HB2 -0.13 -0.11 0.00 -0.04 1.90 1.61 2ofeA1 ARG 54 HB3 -0.20 -0.08 0.10 -0.04 1.80 1.58 2ofeA1 ARG 54 HG2 -0.13 0.04 -0.22 -0.04 1.67 1.32 2ofeA1 ARG 54 HG3 -0.13 0.15 -0.02 -0.04 1.67 1.63 2ofeA1 ARG 54 HD2 -0.03 0.12 -0.10 -0.04 3.22 3.16 2ofeA1 ARG 54 HD3 -0.05 -0.03 -0.12 -0.04 3.22 2.98 2ofeA1 PHE 55 H -0.41 0.69 0.38 -0.55 8.34 8.44 2ofeA1 PHE 55 HA -0.25 0.27 0.97 -0.75 4.62 4.86 2ofeA1 PHE 55 HB2 -1.38 -0.04 -0.01 -0.04 3.15 1.68 2ofeA1 PHE 55 HB3 -0.07 -0.02 -0.13 -0.04 3.06 2.79 2ofeA1 PHE 55 HD2 -0.46 0.00 -0.37 -0.04 7.28 6.42 2ofeA1 PHE 55 HE2 -0.10 0.04 -0.13 -0.04 7.38 7.15 2ofeA1 PHE 55 HZ -0.20 0.03 -0.09 -0.04 7.32 7.02 2ofeA1 HIS 56 H -0.06 0.60 0.36 -0.55 8.41 8.77 2ofeA1 HIS 56 HA 0.04 0.23 1.00 -0.75 4.63 5.15 2ofeA1 HIS 56 HB2 -0.14 -0.05 -0.13 -0.04 3.26 2.90 2ofeA1 HIS 56 HB3 -0.32 0.01 0.04 -0.04 3.20 2.89 2ofeA1 HIS 56 HD2 -0.02 -0.08 -0.30 -0.04 6.97 6.52 2ofeA1 HIS 56 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 2ofeA1 ALA 57 H -0.61 0.68 0.25 -0.55 8.40 8.18 2ofeA1 ALA 57 HA -0.25 0.44 1.07 -0.75 4.34 4.84 2ofeA1 ALA 57 HB3 -1.08 -0.07 -0.03 -0.04 1.41 0.18 2ofeA1 ASP 58 H -0.01 0.27 0.22 -0.55 8.40 8.33 2ofeA1 ASP 58 HA 0.09 0.11 0.43 -0.75 4.63 4.51 2ofeA1 ASP 58 HB2 0.03 -0.06 0.17 -0.04 2.71 2.81 2ofeA1 ASP 58 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 2ofeA1 ASN 59 H -0.12 -0.01 -0.25 -0.55 8.53 7.61 2ofeA1 ASN 59 HA -0.02 0.19 0.48 -0.75 4.76 4.65 2ofeA1 ASN 59 HB2 -0.02 0.05 0.16 -0.04 2.88 3.03 2ofeA1 ASN 59 HB3 -0.03 0.06 0.10 -0.04 2.79 2.88 2ofeA1 ASN 59 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 2ofeA1 ASN 59 HD22 -0.01 0.14 0.03 -0.04 7.74 7.86 2ofeA1 GLY 60 H -0.18 0.46 -0.47 -0.55 8.43 7.69 2ofeA1 GLY 60 HA2 -0.06 0.06 0.27 -0.51 4.01 3.78 2ofeA1 GLY 60 HA3 -0.02 0.14 0.61 -0.51 4.01 4.24 2ofeA1 GLU 61 H -0.14 -0.02 -0.28 -0.55 8.60 7.60 2ofeA1 GLU 61 HA 0.07 0.08 0.52 -0.75 4.29 4.21 2ofeA1 GLU 61 HB2 0.01 -0.08 0.01 -0.04 2.09 1.99 2ofeA1 GLU 61 HB3 0.43 -0.00 -0.04 -0.04 1.99 2.33 2ofeA1 GLU 61 HG2 0.14 -0.03 0.01 -0.04 2.34 2.41 2ofeA1 GLU 61 HG3 0.05 0.08 -0.08 -0.04 2.34 2.35 2ofeA1 SER 62 H 0.17 0.17 0.29 -0.55 8.46 8.54 2ofeA1 SER 62 HA 0.30 0.16 0.62 -0.75 4.49 4.82 2ofeA1 SER 62 HB2 0.10 0.13 0.19 -0.04 3.95 4.32 2ofeA1 SER 62 HB3 0.13 0.05 -0.11 -0.04 3.93 3.97 2ofeA1 PHE 63 H -0.13 0.56 0.37 -0.55 8.34 8.58 2ofeA1 PHE 63 HA -0.12 0.16 0.76 -0.75 4.62 4.66 2ofeA1 PHE 63 HB2 -0.48 0.11 0.04 -0.04 3.15 2.78 2ofeA1 PHE 63 HB3 -0.66 -0.06 -0.21 -0.04 3.06 2.10 2ofeA1 PHE 63 HD2 -0.30 0.05 -0.38 -0.04 7.28 6.61 2ofeA1 PHE 63 HE2 -0.57 0.00 -0.22 -0.04 7.38 6.55 2ofeA1 PHE 63 HZ -0.83 0.03 -0.19 -0.04 7.32 6.30 2ofeA1 THR 64 H 0.07 0.63 0.38 -0.55 8.28 8.81 2ofeA1 THR 64 HA -0.12 0.30 1.15 -0.75 4.39 4.97 2ofeA1 THR 64 HB 0.04 0.03 -0.08 -0.04 4.32 4.26 2ofeA1 THR 64 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 2ofeA1 ALA 65 H 0.05 0.72 0.33 -0.55 8.40 8.95 2ofeA1 ALA 65 HA -0.02 0.25 0.91 -0.75 4.34 4.72 2ofeA1 ALA 65 HB3 0.17 -0.00 0.02 -0.04 1.41 1.56 2ofeA1 THR 66 H -0.31 0.68 0.29 -0.55 8.28 8.39 2ofeA1 THR 66 HA -0.08 0.27 1.14 -0.75 4.39 4.96 2ofeA1 THR 66 HB -0.40 -0.02 -0.04 -0.04 4.32 3.82 2ofeA1 THR 66 HG23 -0.40 0.02 -0.29 -0.04 1.22 0.50 2ofeA1 PHE 67 H -0.04 0.60 0.36 -0.55 8.34 8.70 2ofeA1 PHE 67 HA -0.46 0.31 0.98 -0.75 4.62 4.70 2ofeA1 PHE 67 HB2 -0.05 -0.04 0.06 -0.04 3.15 3.08 2ofeA1 PHE 67 HB3 -0.07 0.06 -0.00 -0.04 3.06 3.01 2ofeA1 PHE 67 HD2 0.06 0.08 -0.10 -0.04 7.28 7.27 2ofeA1 PHE 67 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.14 2ofeA1 PHE 67 HZ 0.05 -0.03 -0.16 -0.04 7.32 7.13 2ofeA1 GLY 68 H -0.71 0.60 0.32 -0.55 8.43 8.08 2ofeA1 GLY 68 HA2 -0.22 0.07 0.63 -0.51 4.01 3.99 2ofeA1 GLY 68 HA3 -0.60 0.06 0.36 -0.51 4.01 3.32 2ofeA1 VAL 69 H 0.12 0.51 0.25 -0.55 8.24 8.56 2ofeA1 VAL 69 HA 0.07 0.34 0.76 -0.75 4.13 4.54 2ofeA1 VAL 69 HB -0.27 -0.11 0.07 -0.04 2.12 1.77 2ofeA1 VAL 69 HG13 -0.64 -0.02 -0.37 -0.04 0.97 -0.11 2ofeA1 VAL 69 HG23 -0.20 0.02 -0.34 -0.04 0.95 0.39 2ofeA1 HIS 70 H 0.24 0.97 0.15 -0.55 8.41 9.22 2ofeA1 HIS 70 HA 0.04 0.03 0.87 -0.75 4.63 4.82 2ofeA1 HIS 70 HB2 -0.07 -0.02 -0.18 -0.04 3.26 2.95 2ofeA1 HIS 70 HB3 0.01 0.16 0.02 -0.04 3.20 3.35 2ofeA1 HIS 70 HD2 -0.08 0.13 -0.10 -0.04 6.97 6.88 2ofeA1 HIS 70 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 2ofeA1 ASN 71 H -0.39 0.14 0.05 -0.55 8.53 7.79 2ofeA1 ASN 71 HA -0.45 0.01 0.30 -0.75 4.76 3.86 2ofeA1 ASN 71 HB2 -0.30 0.16 -0.01 -0.04 2.88 2.69 2ofeA1 ASN 71 HB3 -0.08 0.02 0.20 -0.04 2.79 2.89 2ofeA1 ASN 71 HD21 -0.22 -0.01 -0.02 -0.04 7.03 6.73 2ofeA1 ASN 71 HD22 -0.31 0.08 -0.06 -0.04 7.74 7.41 2ofeA1 TYR 72 H -0.44 -0.02 -0.32 -0.55 8.29 6.96 2ofeA1 TYR 72 HA -0.20 -0.04 0.17 -0.75 4.56 3.73 2ofeA1 TYR 72 HB2 0.01 0.23 -0.03 -0.04 3.06 3.23 2ofeA1 TYR 72 HB3 0.11 -0.02 0.11 -0.04 2.98 3.14 2ofeA1 TYR 72 HD2 0.11 0.10 -0.17 -0.04 7.15 7.15 2ofeA1 TYR 72 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 2ofeA1 LYS 73 H -0.01 0.37 -0.59 -0.55 8.42 7.64 2ofeA1 LYS 73 HA 0.05 0.11 0.92 -0.75 4.32 4.65 2ofeA1 LYS 73 HB2 0.06 0.10 0.08 -0.04 1.87 2.08 2ofeA1 LYS 73 HB3 0.04 0.09 0.09 -0.04 1.79 1.97 2ofeA1 LYS 73 HG2 0.08 0.08 -0.15 -0.04 1.46 1.43 2ofeA1 LYS 73 HG3 0.05 -0.01 0.03 -0.04 1.46 1.49 2ofeA1 LYS 73 HD2 0.07 0.03 0.06 -0.04 1.69 1.81 2ofeA1 LYS 73 HD3 0.06 -0.07 0.00 -0.04 1.68 1.64 2ofeA1 LYS 73 HE2 0.04 0.00 0.06 -0.04 2.99 3.05 2ofeA1 LYS 73 HE3 0.03 0.08 0.11 -0.04 2.99 3.17 2ofeA1 ARG 74 H -0.05 0.15 0.15 -0.55 8.46 8.15 2ofeA1 ARG 74 HA -0.05 0.13 0.60 -0.75 4.34 4.27 2ofeA1 ARG 74 HB2 -0.40 0.01 0.11 -0.04 1.90 1.58 2ofeA1 ARG 74 HB3 -0.25 -0.02 0.08 -0.04 1.80 1.57 2ofeA1 ARG 74 HG2 -0.59 0.15 -0.45 -0.04 1.67 0.74 2ofeA1 ARG 74 HG3 -2.22 -0.08 -0.04 -0.04 1.67 -0.71 2ofeA1 ARG 74 HD2 -0.34 -0.10 0.08 -0.04 3.22 2.82 2ofeA1 ARG 74 HD3 -0.23 0.13 0.13 -0.04 3.22 3.20 2ofeA1 TRP 75 H -0.11 0.54 0.35 -0.55 7.97 8.20 2ofeA1 TRP 75 HA -0.04 0.22 0.51 -0.75 4.62 4.56 2ofeA1 TRP 75 HB2 -0.09 -0.02 0.22 -0.04 3.23 3.30 2ofeA1 TRP 75 HB3 -0.04 0.13 -0.04 -0.04 3.23 3.24 2ofeA1 TRP 75 HD1 0.02 -0.03 -0.48 -0.04 7.22 6.68 2ofeA1 TRP 75 HE1 0.03 0.07 -0.33 -0.04 10.20 9.94 2ofeA1 TRP 75 HE3 -0.23 0.11 -0.39 -0.04 7.59 7.04 2ofeA1 TRP 75 HZ2 -0.21 -0.02 -0.29 -0.04 7.44 6.88 2ofeA1 TRP 75 HZ3 -0.86 -0.05 -0.33 -0.04 7.13 5.84 2ofeA1 TRP 75 HH2 -1.47 -0.05 -0.24 -0.04 7.19 5.39 2ofeA1 CYS 76 H 0.33 0.27 0.20 -0.55 8.50 8.75 2ofeA1 CYS 76 HA -0.41 0.29 0.60 -0.75 4.58 4.30 2ofeA1 CYS 76 HB2 -0.22 -0.04 0.07 -0.04 2.97 2.73 2ofeA1 CYS 76 HB3 0.19 0.09 -0.10 -0.04 2.97 3.11 2ofeA1 ASP 77 H -0.25 0.51 0.29 -0.55 8.40 8.40 2ofeA1 ASP 77 HA -0.20 0.10 0.43 -0.75 4.63 4.21 2ofeA1 ASP 77 HB2 0.13 0.13 -0.24 -0.04 2.71 2.68 2ofeA1 ASP 77 HB3 0.17 -0.07 -0.15 -0.04 2.70 2.60 2ofeA1 ILE 78 H 0.15 0.26 0.10 -0.55 8.25 8.21 2ofeA1 ILE 78 HA 0.09 0.37 1.00 -0.75 4.18 4.89 2ofeA1 ILE 78 HB 0.25 -0.03 -0.02 -0.04 1.89 2.04 2ofeA1 ILE 78 HG12 0.05 0.04 -0.12 -0.04 1.49 1.43 2ofeA1 ILE 78 HG13 0.15 -0.11 -0.51 -0.04 1.21 0.70 2ofeA1 ILE 78 HG23 -0.09 0.00 -0.21 -0.04 0.93 0.59 2ofeA1 ILE 78 HD13 0.05 -0.02 -0.33 -0.04 0.88 0.53 2ofeA1 VAL 79 H 0.09 0.44 0.22 -0.55 8.24 8.44 2ofeA1 VAL 79 HA 0.06 0.18 0.88 -0.75 4.13 4.49 2ofeA1 VAL 79 HB 0.05 -0.08 0.07 -0.04 2.12 2.11 2ofeA1 VAL 79 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 2ofeA1 VAL 79 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 2ofeA1 THR 80 H 0.02 0.20 0.08 -0.55 8.28 8.02 2ofeA1 THR 80 HA -0.02 0.23 1.02 -0.75 4.39 4.87 2ofeA1 THR 80 HB -0.03 -0.11 0.19 -0.04 4.32 4.33 2ofeA1 THR 80 HG23 -0.26 0.02 -0.28 -0.04 1.22 0.66 2ofeA1 ASN 81 H 0.05 0.14 0.25 -0.55 8.53 8.42 2ofeA1 ASN 81 HA 0.05 0.01 0.38 -0.75 4.76 4.45 2ofeA1 ASN 81 HB2 0.02 0.19 -0.01 -0.04 2.88 3.05 2ofeA1 ASN 81 HB3 0.03 0.04 0.20 -0.04 2.79 3.01 2ofeA1 ASN 81 HD21 0.04 0.02 -0.00 -0.04 7.03 7.04 2ofeA1 ASN 81 HD22 0.03 0.10 -0.05 -0.04 7.74 7.78 2ofeA1 LEU 82 H 0.04 0.09 -0.19 -0.55 8.37 7.77 2ofeA1 LEU 82 HA 0.02 0.02 0.26 -0.75 4.35 3.89 2ofeA1 LEU 82 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 2ofeA1 LEU 82 HB3 0.02 0.20 -0.06 -0.04 1.64 1.75 2ofeA1 LEU 82 HG 0.03 -0.04 -0.22 -0.04 1.64 1.36 2ofeA1 LEU 82 HD13 0.00 0.01 -0.24 -0.04 0.93 0.66 2ofeA1 LEU 82 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 2ofeA1 ALA 83 H 0.01 0.08 0.18 -0.55 8.40 8.13 2ofeA1 ALA 83 HA 0.02 0.17 0.66 -0.75 4.34 4.44 2ofeA1 ALA 83 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2ofeA1 ALA 84 H 0.02 0.18 0.12 -0.55 8.40 8.16 2ofeA1 ALA 84 HA 0.01 0.15 0.28 -0.75 4.34 4.03 2ofeA1 ALA 84 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2ofeA1 ASP 85 H 0.00 0.04 -0.36 -0.55 8.40 7.54 2ofeA1 ASP 85 HA -0.00 0.19 0.66 -0.75 4.63 4.72 2ofeA1 ASP 85 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 2ofeA1 ASP 85 HB3 -0.00 0.02 0.00 -0.04 2.70 2.68 2ofeA1 GLU 86 H 0.00 0.53 -0.57 -0.55 8.60 8.01 2ofeA1 GLU 86 HA -0.01 0.12 0.80 -0.75 4.29 4.45 2ofeA1 GLU 86 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 2ofeA1 GLU 86 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2ofeA1 GLU 86 HG2 -0.02 0.06 -0.07 -0.04 2.34 2.27 2ofeA1 GLU 86 HG3 -0.01 -0.09 -0.14 -0.04 2.34 2.06 2ofeA1 THR 87 H -0.00 0.21 -0.32 -0.55 8.28 7.61 2ofeA1 THR 87 HA -0.02 0.23 0.50 -0.75 4.39 4.34 2ofeA1 THR 87 HB -0.02 -0.07 0.10 -0.04 4.32 4.29 2ofeA1 THR 87 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 2ofeA1 GLY 88 H -0.03 0.22 0.05 -0.55 8.43 8.13 2ofeA1 GLY 88 HA2 -0.00 0.10 0.24 -0.51 4.01 3.84 2ofeA1 GLY 88 HA3 -0.03 0.09 0.18 -0.51 4.01 3.74 2ofeA1 MET 89 H 0.02 0.12 -0.23 -0.55 8.47 7.84 2ofeA1 MET 89 HA 0.10 0.07 0.28 -0.75 4.52 4.22 2ofeA1 MET 89 HB2 0.09 0.07 -0.01 -0.04 2.15 2.27 2ofeA1 MET 89 HB3 0.06 0.03 0.02 -0.04 2.03 2.10 2ofeA1 MET 89 HG2 0.02 -0.10 -0.02 -0.04 2.63 2.49 2ofeA1 MET 89 HG3 0.04 0.04 -0.16 -0.04 2.56 2.43 2ofeA1 MET 89 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 2ofeA1 VAL 90 H 0.02 0.09 -0.45 -0.55 8.24 7.35 2ofeA1 VAL 90 HA 0.02 0.09 0.44 -0.75 4.13 3.92 2ofeA1 VAL 90 HB -0.00 0.10 0.07 -0.04 2.12 2.25 2ofeA1 VAL 90 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2ofeA1 VAL 90 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 2ofeA1 ILE 91 H 0.01 0.48 -0.19 -0.55 8.25 8.00 2ofeA1 ILE 91 HA -0.09 0.01 0.27 -0.75 4.18 3.62 2ofeA1 ILE 91 HB 0.05 0.06 -0.01 -0.04 1.89 1.96 2ofeA1 ILE 91 HG12 -0.01 0.15 -0.19 -0.04 1.49 1.40 2ofeA1 ILE 91 HG13 0.01 -0.01 -0.15 -0.04 1.21 1.02 2ofeA1 ILE 91 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.75 2ofeA1 ILE 91 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2ofeA1 ASN 92 H 0.09 0.61 -0.22 -0.55 8.53 8.47 2ofeA1 ASN 92 HA 0.33 0.02 0.13 -0.75 4.76 4.49 2ofeA1 ASN 92 HB2 0.17 0.06 -0.04 -0.04 2.88 3.03 2ofeA1 ASN 92 HB3 0.19 0.05 -0.10 -0.04 2.79 2.90 2ofeA1 ASN 92 HD21 0.32 -0.01 -0.33 -0.04 7.03 6.96 2ofeA1 ASN 92 HD22 0.27 0.02 -0.05 -0.04 7.74 7.94 2ofeA1 GLN 93 H 0.00 0.40 -0.37 -0.55 8.47 7.96 2ofeA1 GLN 93 HA -0.82 0.02 0.33 -0.75 4.36 3.13 2ofeA1 GLN 93 HB2 0.10 0.03 0.08 -0.04 2.15 2.32 2ofeA1 GLN 93 HB3 -0.03 0.12 0.07 -0.04 2.02 2.15 2ofeA1 GLN 93 HG2 -0.09 -0.04 -0.15 -0.04 2.40 2.08 2ofeA1 GLN 93 HG3 0.03 -0.03 0.02 -0.04 2.39 2.37 2ofeA1 GLN 93 HE21 0.11 0.00 -0.04 -0.04 6.97 7.00 2ofeA1 GLN 93 HE22 0.13 0.00 -0.05 -0.04 7.69 7.73 2ofeA1 GLN 94 H -0.16 0.41 -0.35 -0.55 8.47 7.82 2ofeA1 GLN 94 HA -0.20 -0.02 0.35 -0.75 4.36 3.74 2ofeA1 GLN 94 HB2 -0.33 0.22 0.10 -0.04 2.15 2.10 2ofeA1 GLN 94 HB3 -0.31 -0.14 0.05 -0.04 2.02 1.58 2ofeA1 GLN 94 HG2 -0.13 -0.07 0.00 -0.04 2.40 2.16 2ofeA1 GLN 94 HG3 -0.12 0.23 0.02 -0.04 2.39 2.48 2ofeA1 GLN 94 HE21 -0.06 -0.02 -0.09 -0.04 6.97 6.75 2ofeA1 GLN 94 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 2ofeA1 TYR 95 H -0.25 0.45 -0.48 -0.55 8.29 7.46 2ofeA1 TYR 95 HA -0.44 -0.05 0.18 -0.75 4.56 3.51 2ofeA1 TYR 95 HB2 -0.54 0.16 -0.06 -0.04 3.06 2.58 2ofeA1 TYR 95 HB3 -0.89 0.00 -0.06 -0.04 2.98 1.99 2ofeA1 TYR 95 HD2 -0.24 0.18 -0.09 -0.04 7.15 6.96 2ofeA1 TYR 95 HE2 -0.00 -0.04 -0.22 -0.04 6.85 6.54 2ofeA1 TYR 96 H -0.31 0.41 -0.56 -0.55 8.29 7.28 2ofeA1 TYR 96 HA -0.13 0.18 0.76 -0.75 4.56 4.62 2ofeA1 TYR 96 HB2 -0.53 0.05 0.04 -0.04 3.06 2.58 2ofeA1 TYR 96 HB3 0.02 -0.02 0.13 -0.04 2.98 3.07 2ofeA1 TYR 96 HD2 -0.64 0.06 -0.05 -0.04 7.15 6.47 2ofeA1 TYR 96 HE2 -0.15 0.03 -0.14 -0.04 6.85 6.54 2ofeA1 SER 97 H -0.18 0.21 -0.10 -0.55 8.46 7.84 2ofeA1 SER 97 HA -0.01 0.19 0.80 -0.75 4.49 4.71 2ofeA1 SER 97 HB2 -0.08 -0.05 -0.01 -0.04 3.95 3.76 2ofeA1 SER 97 HB3 -0.03 -0.04 -0.03 -0.04 3.93 3.80 2ofeA1 GLN 98 H -0.18 0.56 0.28 -0.55 8.47 8.59 2ofeA1 GLN 98 HA -0.10 0.14 0.71 -0.75 4.36 4.35 2ofeA1 GLN 98 HB2 -0.14 0.04 0.09 -0.04 2.15 2.10 2ofeA1 GLN 98 HB3 -0.22 0.03 0.17 -0.04 2.02 1.96 2ofeA1 GLN 98 HG2 -0.13 -0.20 -0.12 -0.04 2.40 1.91 2ofeA1 GLN 98 HG3 -0.09 0.06 0.05 -0.04 2.39 2.36 2ofeA1 GLN 98 HE21 -0.11 0.05 -0.04 -0.04 6.97 6.83 2ofeA1 GLN 98 HE22 -0.13 -0.11 -0.05 -0.04 7.69 7.37 2ofeA1 LYS 99 H -0.09 0.20 0.18 -0.55 8.42 8.16 2ofeA1 LYS 99 HA -0.10 0.11 0.16 -0.75 4.32 3.74 2ofeA1 LYS 99 HB2 -0.06 0.07 0.15 -0.04 1.87 1.99 2ofeA1 LYS 99 HB3 -0.07 -0.05 0.14 -0.04 1.79 1.77 2ofeA1 LYS 99 HG2 -0.07 -0.01 -0.16 -0.04 1.46 1.18 2ofeA1 LYS 99 HG3 -0.06 0.04 0.01 -0.04 1.46 1.41 2ofeA1 LYS 99 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 2ofeA1 LYS 99 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 2ofeA1 LYS 99 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2ofeA1 LYS 99 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 2ofeA1 ASN 100 H -0.10 0.09 -0.06 -0.55 8.53 7.91 2ofeA1 ASN 100 HA -0.10 0.12 0.39 -0.75 4.76 4.42 2ofeA1 ASN 100 HB2 -0.07 0.06 0.04 -0.04 2.88 2.87 2ofeA1 ASN 100 HB3 -0.07 0.02 0.08 -0.04 2.79 2.78 2ofeA1 ASN 100 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.89 2ofeA1 ASN 100 HD22 -0.05 0.04 -0.02 -0.04 7.74 7.67 2ofeA1 ARG 101 H -0.21 0.12 -0.28 -0.55 8.46 7.54 2ofeA1 ARG 101 HA -0.20 0.06 0.46 -0.75 4.34 3.90 2ofeA1 ARG 101 HB2 -0.45 0.26 -0.11 -0.04 1.90 1.55 2ofeA1 ARG 101 HB3 -1.13 -0.02 -0.20 -0.04 1.80 0.42 2ofeA1 ARG 101 HG2 -0.30 -0.07 -0.11 -0.04 1.67 1.15 2ofeA1 ARG 101 HG3 -0.35 -0.03 -0.08 -0.04 1.67 1.17 2ofeA1 ARG 101 HD2 -1.14 0.06 -0.17 -0.04 3.22 1.94 2ofeA1 ARG 101 HD3 -0.61 0.00 -0.13 -0.04 3.22 2.43 2ofeA1 GLU 102 H -0.24 0.60 -0.08 -0.55 8.60 8.34 2ofeA1 GLU 102 HA -0.39 0.22 0.41 -0.75 4.29 3.78 2ofeA1 GLU 102 HB2 -0.17 0.04 -0.01 -0.04 2.09 1.90 2ofeA1 GLU 102 HB3 -0.21 -0.02 -0.10 -0.04 1.99 1.63 2ofeA1 GLU 102 HG2 -0.23 0.15 -0.26 -0.04 2.34 1.97 2ofeA1 GLU 102 HG3 -0.21 0.02 -0.32 -0.04 2.34 1.78 2ofeA1 GLU 103 H -0.17 0.55 -0.18 -0.55 8.60 8.25 2ofeA1 GLU 103 HA -0.17 0.03 0.37 -0.75 4.29 3.76 2ofeA1 GLU 103 HB2 -0.11 0.05 0.11 -0.04 2.09 2.10 2ofeA1 GLU 103 HB3 -0.10 -0.02 -0.01 -0.04 1.99 1.83 2ofeA1 GLU 103 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.19 2ofeA1 GLU 103 HG3 -0.11 0.08 0.03 -0.04 2.34 2.30 2ofeA1 ALA 104 H -0.17 0.36 -0.28 -0.55 8.40 7.77 2ofeA1 ALA 104 HA -0.15 0.02 0.48 -0.75 4.34 3.94 2ofeA1 ALA 104 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 2ofeA1 ARG 105 H -0.48 0.53 -0.13 -0.55 8.46 7.83 2ofeA1 ARG 105 HA -1.29 -0.05 0.35 -0.75 4.34 2.60 2ofeA1 ARG 105 HB2 -2.15 -0.08 0.01 -0.04 1.90 -0.36 2ofeA1 ARG 105 HB3 -0.94 0.20 0.17 -0.04 1.80 1.19 2ofeA1 ARG 105 HG2 -1.21 0.03 -0.33 -0.04 1.67 0.11 2ofeA1 ARG 105 HG3 -2.65 -0.09 -0.16 -0.04 1.67 -1.27 2ofeA1 ARG 105 HD2 -0.39 -0.05 -0.17 -0.04 3.22 2.57 2ofeA1 ARG 105 HD3 -1.01 -0.08 -0.17 -0.04 3.22 1.92 2ofeA1 GLU 106 H -0.46 0.54 -0.18 -0.55 8.60 7.95 2ofeA1 GLU 106 HA -0.44 0.00 0.26 -0.75 4.29 3.36 2ofeA1 GLU 106 HB2 -0.21 0.05 0.09 -0.04 2.09 1.99 2ofeA1 GLU 106 HB3 -0.13 -0.05 0.04 -0.04 1.99 1.81 2ofeA1 GLU 106 HG2 -0.47 -0.06 -0.02 -0.04 2.34 1.75 2ofeA1 GLU 106 HG3 -0.45 0.22 0.02 -0.04 2.34 2.09 2ofeA1 ARG 107 H -0.17 0.33 -0.51 -0.55 8.46 7.56 2ofeA1 ARG 107 HA -0.03 0.02 0.48 -0.75 4.34 4.05 2ofeA1 ARG 107 HB2 -0.06 0.22 0.18 -0.04 1.90 2.19 2ofeA1 ARG 107 HB3 -0.00 -0.09 0.07 -0.04 1.80 1.73 2ofeA1 ARG 107 HG2 -0.03 -0.05 0.05 -0.04 1.67 1.60 2ofeA1 ARG 107 HG3 -0.07 0.21 0.05 -0.04 1.67 1.82 2ofeA1 ARG 107 HD2 0.00 -0.03 0.05 -0.04 3.22 3.20 2ofeA1 ARG 107 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.11 2ofeA1 GLN 108 H -0.03 0.44 -0.26 -0.55 8.47 8.08 2ofeA1 GLN 108 HA 0.18 0.04 0.35 -0.75 4.36 4.18 2ofeA1 GLN 108 HB2 0.06 0.05 -0.17 -0.04 2.15 2.04 2ofeA1 GLN 108 HB3 0.08 -0.03 0.12 -0.04 2.02 2.15 2ofeA1 GLN 108 HG2 0.17 0.01 -0.04 -0.04 2.40 2.50 2ofeA1 GLN 108 HG3 0.11 0.07 -0.17 -0.04 2.39 2.36 2ofeA1 GLN 108 HE21 0.02 -0.10 0.01 -0.04 6.97 6.86 2ofeA1 GLN 108 HE22 0.05 0.35 0.02 -0.04 7.69 8.08 2ofeA1 LEU 109 H 0.13 -0.00 0.01 -0.55 8.37 7.96 2ofeA1 LEU 109 HA 0.08 0.11 0.49 -0.75 4.35 4.27 2ofeA1 LEU 109 HB2 0.14 -0.05 0.07 -0.04 1.64 1.76 2ofeA1 LEU 109 HB3 0.15 0.06 0.04 -0.04 1.64 1.85 2ofeA1 LEU 109 HG 0.04 -0.00 -0.04 -0.04 1.64 1.60 2ofeA1 LEU 109 HD13 0.08 0.02 0.09 -0.04 0.93 1.07 2ofeA1 LEU 109 HD23 0.07 0.03 0.02 -0.04 0.89 0.98 2ofeA1 SER 110 H 0.08 0.17 0.25 -0.55 8.46 8.41 2ofeA1 SER 110 HA 0.02 0.16 0.73 -0.75 4.49 4.66 2ofeA1 SER 110 HB2 0.12 -0.02 0.19 -0.04 3.95 4.20 2ofeA1 SER 110 HB3 0.02 0.10 0.16 -0.04 3.93 4.18 2ofeA1 ASN 111 H 0.16 0.17 -0.05 -0.55 8.53 8.27 2ofeA1 ASN 111 HA 0.20 0.24 0.50 -0.75 4.76 4.94 2ofeA1 ASN 111 HB2 0.08 0.02 0.11 -0.04 2.88 3.05 2ofeA1 ASN 111 HB3 0.12 0.04 0.13 -0.04 2.79 3.05 2ofeA1 ASN 111 HD21 0.06 -0.00 -0.02 -0.04 7.03 7.02 2ofeA1 ASN 111 HD22 0.06 0.00 -0.16 -0.04 7.74 7.60 2ofeA1 TYR 112 H 0.15 0.57 0.32 -0.55 8.29 8.78 2ofeA1 TYR 112 HA 0.04 0.12 0.73 -0.75 4.56 4.69 2ofeA1 TYR 112 HB2 0.07 0.13 -0.19 -0.04 3.06 3.03 2ofeA1 TYR 112 HB3 0.04 -0.09 -0.12 -0.04 2.98 2.76 2ofeA1 TYR 112 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.08 2ofeA1 TYR 112 HE2 0.02 0.01 0.03 -0.04 6.85 6.88 2ofeA1 GLU 113 H -0.65 0.29 0.24 -0.55 8.60 7.93 2ofeA1 GLU 113 HA -0.28 0.29 0.89 -0.75 4.29 4.43 2ofeA1 GLU 113 HB2 -0.16 0.02 0.08 -0.04 2.09 2.00 2ofeA1 GLU 113 HB3 -0.13 -0.02 -0.00 -0.04 1.99 1.79 2ofeA1 GLU 113 HG2 -0.16 -0.04 0.01 -0.04 2.34 2.11 2ofeA1 GLU 113 HG3 -0.18 0.00 -0.12 -0.04 2.34 2.00 2ofeA1 VAL 114 H -0.15 0.56 0.38 -0.55 8.24 8.47 2ofeA1 VAL 114 HA -0.14 0.11 0.61 -0.75 4.13 3.96 2ofeA1 VAL 114 HB -0.15 0.06 -0.14 -0.04 2.12 1.85 2ofeA1 VAL 114 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.79 2ofeA1 VAL 114 HG23 0.05 0.05 0.08 -0.04 0.95 1.08 2ofeA1 LYS 115 H -0.01 0.19 0.16 -0.55 8.42 8.20 2ofeA1 LYS 115 HA 0.03 0.35 1.02 -0.75 4.32 4.97 2ofeA1 LYS 115 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 2ofeA1 LYS 115 HB3 -0.01 0.02 -0.16 -0.04 1.79 1.59 2ofeA1 LYS 115 HG2 -0.09 -0.02 -0.31 -0.04 1.46 1.01 2ofeA1 LYS 115 HG3 -0.06 -0.08 -0.19 -0.04 1.46 1.09 2ofeA1 LYS 115 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.54 2ofeA1 LYS 115 HD3 -0.05 0.16 -0.11 -0.04 1.68 1.64 2ofeA1 LYS 115 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2ofeA1 LYS 115 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.88 2ofeA1 ASN 116 H 0.18 0.43 0.18 -0.55 8.53 8.77 2ofeA1 ASN 116 HA 0.09 0.21 0.76 -0.75 4.76 5.07 2ofeA1 ASN 116 HB2 0.13 -0.11 0.26 -0.04 2.88 3.11 2ofeA1 ASN 116 HB3 0.25 0.07 0.12 -0.04 2.79 3.19 2ofeA1 ASN 116 HD21 0.28 0.04 -0.01 -0.04 7.03 7.31 2ofeA1 ASN 116 HD22 0.33 0.03 0.05 -0.04 7.74 8.11 2ofeA1 ALA 117 H 0.07 0.13 0.17 -0.55 8.40 8.22 2ofeA1 ALA 117 HA 0.03 0.17 0.35 -0.75 4.34 4.14 2ofeA1 ALA 117 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2ofeA1 LYS 118 H 0.07 -0.06 -0.25 -0.55 8.42 7.62 2ofeA1 LYS 118 HA 0.03 0.24 0.66 -0.75 4.32 4.49 2ofeA1 LYS 118 HB2 0.07 -0.12 0.02 -0.04 1.87 1.81 2ofeA1 LYS 118 HB3 0.04 0.08 0.10 -0.04 1.79 1.96 2ofeA1 LYS 118 HG2 0.03 0.10 -0.01 -0.04 1.46 1.54 2ofeA1 LYS 118 HG3 0.05 -0.10 -0.06 -0.04 1.46 1.31 2ofeA1 LYS 118 HD2 0.08 -0.09 -0.01 -0.04 1.69 1.62 2ofeA1 LYS 118 HD3 0.04 0.05 -0.01 -0.04 1.68 1.72 2ofeA1 LYS 118 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 2ofeA1 LYS 118 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2ofeA1 GLY 119 H 0.03 0.34 -0.44 -0.55 8.43 7.81 2ofeA1 GLY 119 HA2 -0.01 0.09 0.20 -0.51 4.01 3.77 2ofeA1 GLY 119 HA3 -0.02 0.16 0.50 -0.51 4.01 4.15 2ofeA1 ARG 120 H -0.01 -0.09 -0.19 -0.55 8.46 7.61 2ofeA1 ARG 120 HA -0.18 0.20 0.58 -0.75 4.34 4.19 2ofeA1 ARG 120 HB2 -0.06 0.04 -0.02 -0.04 1.90 1.82 2ofeA1 ARG 120 HB3 -0.19 -0.13 0.02 -0.04 1.80 1.47 2ofeA1 ARG 120 HG2 -0.86 0.14 -0.12 -0.04 1.67 0.80 2ofeA1 ARG 120 HG3 -0.25 0.14 0.03 -0.04 1.67 1.54 2ofeA1 ARG 120 HD2 -0.27 -0.03 -0.13 -0.04 3.22 2.75 2ofeA1 ARG 120 HD3 -0.16 -0.06 -0.10 -0.04 3.22 2.85 2ofeA1 ASN 121 H -0.31 0.18 0.22 -0.55 8.53 8.07 2ofeA1 ASN 121 HA -0.22 0.22 0.80 -0.75 4.76 4.80 2ofeA1 ASN 121 HB2 -0.16 0.06 0.06 -0.04 2.88 2.79 2ofeA1 ASN 121 HB3 -0.22 -0.05 0.02 -0.04 2.79 2.50 2ofeA1 ASN 121 HD21 -0.12 0.01 -0.17 -0.04 7.03 6.71 2ofeA1 ASN 121 HD22 -0.15 -0.03 -0.23 -0.04 7.74 7.29 2ofeA1 PHE 122 H -0.09 0.59 0.37 -0.55 8.34 8.66 2ofeA1 PHE 122 HA -0.32 0.21 0.88 -0.75 4.62 4.63 2ofeA1 PHE 122 HB2 -0.32 -0.02 0.06 -0.04 3.15 2.83 2ofeA1 PHE 122 HB3 -0.56 0.02 -0.04 -0.04 3.06 2.44 2ofeA1 PHE 122 HD2 -0.81 0.11 -0.10 -0.04 7.28 6.44 2ofeA1 PHE 122 HE2 -0.68 -0.08 -0.12 -0.04 7.38 6.46 2ofeA1 PHE 122 HZ -0.10 -0.06 -0.15 -0.04 7.32 6.97 2ofeA1 GLU 123 H -0.08 0.58 0.30 -0.55 8.60 8.86 2ofeA1 GLU 123 HA -0.05 0.31 1.17 -0.75 4.29 4.97 2ofeA1 GLU 123 HB2 -0.09 -0.05 -0.16 -0.04 2.09 1.75 2ofeA1 GLU 123 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 2ofeA1 GLU 123 HG2 -0.01 0.02 -0.32 -0.04 2.34 2.00 2ofeA1 GLU 123 HG3 -0.04 0.07 -0.11 -0.04 2.34 2.22 2ofeA1 ILE 124 H 0.05 0.70 0.38 -0.55 8.25 8.82 2ofeA1 ILE 124 HA 0.07 0.38 1.04 -0.75 4.18 4.92 2ofeA1 ILE 124 HB 0.09 -0.06 0.07 -0.04 1.89 1.94 2ofeA1 ILE 124 HG12 0.13 0.03 -0.04 -0.04 1.49 1.57 2ofeA1 ILE 124 HG13 0.04 -0.09 -0.30 -0.04 1.21 0.82 2ofeA1 ILE 124 HG23 0.05 0.01 -0.24 -0.04 0.93 0.72 2ofeA1 ILE 124 HD13 -0.31 -0.02 -0.14 -0.04 0.88 0.38 2ofeA1 VAL 125 H 0.04 0.60 0.26 -0.55 8.24 8.60 2ofeA1 VAL 125 HA 0.12 0.22 0.93 -0.75 4.13 4.65 2ofeA1 VAL 125 HB 0.02 -0.09 0.12 -0.04 2.12 2.13 2ofeA1 VAL 125 HG13 0.06 0.02 -0.16 -0.04 0.97 0.84 2ofeA1 VAL 125 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 2ofeA1 TYR 126 H 0.34 0.82 0.28 -0.55 8.29 9.17 2ofeA1 TYR 126 HA 0.12 0.06 0.99 -0.75 4.56 4.98 2ofeA1 TYR 126 HB2 0.09 0.07 0.27 -0.04 3.06 3.45 2ofeA1 TYR 126 HB3 0.10 -0.02 -0.12 -0.04 2.98 2.90 2ofeA1 TYR 126 HD2 0.11 0.11 -0.10 -0.04 7.15 7.23 2ofeA1 TYR 126 HE2 0.08 -0.01 -0.22 -0.04 6.85 6.66 2ofeA1 THR 127 H 0.13 0.28 0.29 -0.55 8.28 8.43 2ofeA1 THR 127 HA 0.09 0.12 0.65 -0.75 4.39 4.50 2ofeA1 THR 127 HB 0.05 -0.01 0.07 -0.04 4.32 4.38 2ofeA1 THR 127 HG23 0.04 0.01 -0.03 -0.04 1.22 1.21 2ofeA1 GLU 128 H 0.23 0.45 0.12 -0.55 8.60 8.85 2ofeA1 GLU 128 HA 0.10 0.10 0.66 -0.75 4.29 4.41 2ofeA1 GLU 128 HB2 0.34 -0.13 0.30 -0.04 2.09 2.56 2ofeA1 GLU 128 HB3 0.16 0.13 0.19 -0.04 1.99 2.43 2ofeA1 GLU 128 HG2 0.00 0.13 0.05 -0.04 2.34 2.48 2ofeA1 GLU 128 HG3 -0.02 -0.10 -0.23 -0.04 2.34 1.94 2ofeA1 ALA 129 H 0.10 0.15 0.04 -0.55 8.40 8.14 2ofeA1 ALA 129 HA 0.09 0.17 0.57 -0.75 4.34 4.41 2ofeA1 ALA 129 HB3 0.09 0.05 0.04 -0.04 1.41 1.54 2ofeA1 GLU 130 H 0.08 0.14 0.01 -0.55 8.60 8.28 2ofeA1 GLU 130 HA 0.06 0.22 0.83 -0.75 4.29 4.64 2ofeA1 GLU 130 HB2 0.05 -0.04 0.02 -0.04 2.09 2.07 2ofeA1 GLU 130 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 2ofeA1 GLU 130 HG2 0.04 -0.13 -0.38 -0.04 2.34 1.83 2ofeA1 GLU 130 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.29 2ofeA1 GLY 131 H 0.10 0.16 0.16 -0.55 8.43 8.30 2ofeA1 GLY 131 HA2 0.07 0.05 0.34 -0.51 4.01 3.97 2ofeA1 GLY 131 HA3 0.05 0.05 0.55 -0.51 4.01 4.15 2ofeA1 ASN 132 H -0.04 0.11 0.17 -0.55 8.53 8.22 2ofeA1 ASN 132 HA -0.28 0.17 0.55 -0.75 4.76 4.45 2ofeA1 ASN 132 HB2 -0.18 -0.05 0.09 -0.04 2.88 2.69 2ofeA1 ASN 132 HB3 -0.43 0.25 0.25 -0.04 2.79 2.82 2ofeA1 ASN 132 HD21 -0.47 -0.09 -0.03 -0.04 7.03 6.40 2ofeA1 ASN 132 HD22 -1.27 0.33 0.02 -0.04 7.74 6.79 2ofeA1 ASP 133 H 0.04 0.10 -0.16 -0.55 8.40 7.83 2ofeA1 ASP 133 HA 0.00 0.17 0.95 -0.75 4.63 5.00 2ofeA1 ASP 133 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.66 2ofeA1 ASP 133 HB3 0.09 -0.03 0.17 -0.04 2.70 2.88 2ofeA1 LEU 134 H 0.02 0.75 0.18 -0.55 8.37 8.77 2ofeA1 LEU 134 HA 0.21 0.21 0.65 -0.75 4.35 4.67 2ofeA1 LEU 134 HB2 0.16 0.02 0.14 -0.04 1.64 1.92 2ofeA1 LEU 134 HB3 0.34 -0.00 0.04 -0.04 1.64 1.97 2ofeA1 LEU 134 HG 0.16 -0.08 -0.40 -0.04 1.64 1.29 2ofeA1 LEU 134 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 2ofeA1 LEU 134 HD23 0.07 0.01 -0.31 -0.04 0.89 0.62 2ofeA1 HIS 135 H 0.34 0.55 0.40 -0.55 8.41 9.15 2ofeA1 HIS 135 HA 0.03 0.22 1.07 -0.75 4.63 5.20 2ofeA1 HIS 135 HB2 0.07 -0.12 0.13 -0.04 3.26 3.30 2ofeA1 HIS 135 HB3 0.04 0.03 0.05 -0.04 3.20 3.28 2ofeA1 HIS 135 HD2 0.06 0.18 -0.27 -0.04 6.97 6.90 2ofeA1 HIS 135 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.61 2ofeA1 ALA 136 H -0.05 0.78 0.39 -0.55 8.40 8.97 2ofeA1 ALA 136 HA -0.07 0.13 1.16 -0.75 4.34 4.80 2ofeA1 ALA 136 HB3 -0.58 0.01 -0.15 -0.04 1.41 0.65 2ofeA1 ASN 137 H 0.02 0.73 0.40 -0.55 8.53 9.13 2ofeA1 ASN 137 HA 0.17 0.21 1.06 -0.75 4.76 5.46 2ofeA1 ASN 137 HB2 0.01 -0.04 0.17 -0.04 2.88 2.98 2ofeA1 ASN 137 HB3 0.07 0.01 -0.02 -0.04 2.79 2.82 2ofeA1 ASN 137 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.93 2ofeA1 ASN 137 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.58 2ofeA1 LEU 138 H 0.17 0.81 0.35 -0.55 8.37 9.15 2ofeA1 LEU 138 HA 0.10 0.29 1.02 -0.75 4.35 5.00 2ofeA1 LEU 138 HB2 0.26 -0.00 -0.01 -0.04 1.64 1.84 2ofeA1 LEU 138 HB3 0.10 -0.02 0.13 -0.04 1.64 1.80 2ofeA1 LEU 138 HG -0.04 -0.04 -0.27 -0.04 1.64 1.24 2ofeA1 LEU 138 HD13 0.09 0.04 -0.12 -0.04 0.93 0.90 2ofeA1 LEU 138 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2ofeA1 ILE 139 H 0.01 0.81 0.27 -0.55 8.25 8.78 2ofeA1 ILE 139 HA 0.06 0.21 1.00 -0.75 4.18 4.70 2ofeA1 ILE 139 HB -0.06 -0.04 0.07 -0.04 1.89 1.82 2ofeA1 ILE 139 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.20 2ofeA1 ILE 139 HG13 -0.00 -0.09 -0.37 -0.04 1.21 0.71 2ofeA1 ILE 139 HG23 -0.06 -0.00 -0.21 -0.04 0.93 0.61 2ofeA1 ILE 139 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 2ofeA1 ILE 140 H -0.05 0.82 0.39 -0.55 8.25 8.86 2ofeA1 ILE 140 HA -0.36 0.13 0.88 -0.75 4.18 4.08 2ofeA1 ILE 140 HB -0.12 -0.04 0.24 -0.04 1.89 1.94 2ofeA1 ILE 140 HG12 -0.30 -0.01 -0.15 -0.04 1.49 0.99 2ofeA1 ILE 140 HG13 -0.15 0.11 -0.12 -0.04 1.21 1.01 2ofeA1 ILE 140 HG23 -0.47 -0.03 -0.10 -0.04 0.93 0.29 2ofeA1 ILE 140 HD13 -0.30 -0.01 -0.12 -0.04 0.88 0.41 2ofeA1 GLY 141 H -0.52 0.75 0.24 -0.55 8.43 8.36 2ofeA1 GLY 141 HA2 -0.14 0.15 0.45 -0.51 4.01 3.97 2ofeA1 GLY 141 HA3 -0.24 0.03 0.22 -0.51 4.01 3.51