============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 10 1.040 5.489 -4.769 56.726 -99.200 -91.000 TRP6 10 1.020 6.888 -5.451 54.952 -99.200 -91.000 PHE 17 1.000 9.641 7.490 50.150 -99.200 -91.000 TRP 18 1.040 14.448 5.286 54.311 -99.200 -91.000 TRP6 18 1.020 14.935 3.151 53.447 -99.200 -91.000 PHE 20 1.000 20.589 2.183 47.124 -99.200 -91.000 TYR 33 0.840 24.054 -3.413 65.737 -99.200 -91.000 PHE 45 1.000 19.192 -1.035 52.976 -99.200 -91.000 TYR 80 0.840 17.630 -14.541 44.386 -99.200 -91.000 PHE 88 1.000 9.551 -0.881 62.351 -99.200 -91.000 TYR 91 0.840 18.356 3.252 70.922 -99.200 -91.000 PHE 102 1.000 18.656 -6.459 56.142 -99.200 -91.000 HIS 109 0.900 23.166 -13.474 55.266 -99.200 -91.000 TYR 112 0.840 22.363 -8.615 60.863 -99.200 -91.000 PHE 120 1.000 9.679 -5.563 59.883 -99.200 -91.000 PHE 131 1.000 16.101 -3.705 51.419 -99.200 -91.000 TYR 137 0.840 18.152 12.966 65.800 -99.200 -91.000 TYR 138 0.840 17.365 6.890 67.056 -99.200 -91.000 TYR 145 0.840 11.071 0.489 45.658 -99.200 -91.000 HIS 148 0.900 9.155 -14.874 39.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ouwA1 VAL 3 HA -0.01 -0.04 0.22 -0.75 4.13 3.54 1ouwA1 VAL 3 HB -0.01 -0.04 0.05 -0.04 2.12 2.07 1ouwA1 VAL 3 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 1ouwA1 VAL 3 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1ouwA1 PRO 4 HA -0.01 0.05 0.48 -0.51 4.44 4.45 1ouwA1 PRO 4 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.13 1ouwA1 PRO 4 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 1ouwA1 PRO 4 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 1ouwA1 PRO 4 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1ouwA1 PRO 4 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 1ouwA1 PRO 4 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 1ouwA1 MET 5 H -0.00 0.21 0.21 -0.55 8.47 8.34 1ouwA1 MET 5 HA -0.03 0.12 0.77 -0.75 4.52 4.62 1ouwA1 MET 5 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 1ouwA1 MET 5 HB3 0.00 -0.00 0.05 -0.04 2.03 2.04 1ouwA1 MET 5 HG2 -0.02 0.03 -0.14 -0.04 2.63 2.46 1ouwA1 MET 5 HG3 -0.01 0.12 -0.31 -0.04 2.56 2.33 1ouwA1 MET 5 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1ouwA1 ASP 6 H -0.05 0.10 0.09 -0.55 8.40 8.00 1ouwA1 ASP 6 HA 0.02 0.07 0.54 -0.75 4.63 4.50 1ouwA1 ASP 6 HB2 -0.03 -0.06 0.03 -0.04 2.71 2.62 1ouwA1 ASP 6 HB3 0.07 0.09 0.02 -0.04 2.70 2.84 1ouwA1 THR 7 H 0.05 0.20 0.26 -0.55 8.28 8.24 1ouwA1 THR 7 HA 0.03 0.05 0.46 -0.75 4.39 4.18 1ouwA1 THR 7 HB 0.03 0.00 0.16 -0.04 4.32 4.47 1ouwA1 THR 7 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1ouwA1 ILE 8 H -0.02 0.13 0.20 -0.55 8.25 8.01 1ouwA1 ILE 8 HA -0.18 0.37 0.94 -0.75 4.18 4.55 1ouwA1 ILE 8 HB -0.11 -0.06 0.11 -0.04 1.89 1.79 1ouwA1 ILE 8 HG12 -0.50 -0.01 -0.14 -0.04 1.49 0.80 1ouwA1 ILE 8 HG13 0.03 0.06 -0.10 -0.04 1.21 1.17 1ouwA1 ILE 8 HG23 -0.28 0.00 -0.36 -0.04 0.93 0.25 1ouwA1 ILE 8 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.75 1ouwA1 SER 9 H -0.15 0.50 0.27 -0.55 8.46 8.53 1ouwA1 SER 9 HA -0.15 0.18 0.81 -0.75 4.49 4.57 1ouwA1 SER 9 HB2 0.11 -0.07 0.09 -0.04 3.95 4.05 1ouwA1 SER 9 HB3 0.19 -0.05 0.06 -0.04 3.93 4.10 1ouwA1 GLY 10 H -0.58 0.12 0.08 -0.55 8.43 7.50 1ouwA1 GLY 10 HA2 -1.33 0.12 0.10 -0.51 4.01 2.39 1ouwA1 GLY 10 HA3 -1.83 -0.05 0.54 -0.51 4.01 2.17 1ouwA1 PRO 11 HA -0.56 0.09 0.23 -0.51 4.44 3.70 1ouwA1 PRO 11 HB2 -0.23 0.04 -0.27 -0.04 2.28 1.78 1ouwA1 PRO 11 HB3 -0.21 -0.06 -0.31 -0.04 2.02 1.40 1ouwA1 PRO 11 HG2 -0.17 0.03 -0.14 -0.04 2.03 1.70 1ouwA1 PRO 11 HG3 -0.28 0.00 -0.22 -0.04 2.03 1.50 1ouwA1 PRO 11 HD2 -0.25 0.07 0.12 -0.04 3.68 3.57 1ouwA1 PRO 11 HD3 -0.27 0.15 0.07 -0.04 3.65 3.56 1ouwA1 TRP 12 H -0.10 0.66 0.26 -0.55 7.97 8.24 1ouwA1 TRP 12 HA -0.19 0.17 0.79 -0.75 4.62 4.63 1ouwA1 TRP 12 HB2 -0.68 0.04 0.08 -0.04 3.23 2.63 1ouwA1 TRP 12 HB3 -0.30 0.01 0.04 -0.04 3.23 2.94 1ouwA1 TRP 12 HD1 0.03 0.04 0.04 -0.04 7.22 7.29 1ouwA1 TRP 12 HE1 0.07 0.04 -0.01 -0.04 10.20 10.25 1ouwA1 TRP 12 HE3 0.01 0.23 0.08 -0.04 7.59 7.87 1ouwA1 TRP 12 HZ2 0.07 0.02 -0.01 -0.04 7.44 7.48 1ouwA1 TRP 12 HZ3 0.16 -0.02 -0.10 -0.04 7.13 7.13 1ouwA1 TRP 12 HH2 0.09 -0.03 -0.07 -0.04 7.19 7.14 1ouwA1 GLY 13 H -0.27 0.22 0.15 -0.55 8.43 7.98 1ouwA1 GLY 13 HA2 -1.54 -0.02 0.28 -0.51 4.01 2.21 1ouwA1 GLY 13 HA3 -1.11 0.20 1.00 -0.51 4.01 3.59 1ouwA1 ASN 14 H -0.24 0.69 0.29 -0.55 8.53 8.72 1ouwA1 ASN 14 HA -0.11 0.21 0.86 -0.75 4.76 4.96 1ouwA1 ASN 14 HB2 -0.04 -0.14 0.14 -0.04 2.88 2.80 1ouwA1 ASN 14 HB3 -0.09 0.03 -0.18 -0.04 2.79 2.50 1ouwA1 ASN 14 HD21 0.12 0.64 0.10 -0.04 7.03 7.84 1ouwA1 ASN 14 HD22 0.00 -0.12 -0.11 -0.04 7.74 7.48 1ouwA1 ASN 15 H -0.03 0.11 0.11 -0.55 8.53 8.17 1ouwA1 ASN 15 HA -0.02 0.22 0.48 -0.75 4.76 4.68 1ouwA1 ASN 15 HB2 -0.02 0.04 0.12 -0.04 2.88 2.98 1ouwA1 ASN 15 HB3 -0.03 0.01 0.02 -0.04 2.79 2.75 1ouwA1 ASN 15 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1ouwA1 ASN 15 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 1ouwA1 GLY 16 H 0.03 -0.02 -0.33 -0.55 8.43 7.56 1ouwA1 GLY 16 HA2 0.03 0.08 0.43 -0.51 4.01 4.04 1ouwA1 GLY 16 HA3 0.06 -0.04 0.25 -0.51 4.01 3.77 1ouwA1 GLY 17 H 0.04 0.03 0.10 -0.55 8.43 8.06 1ouwA1 GLY 17 HA2 0.06 -0.03 0.26 -0.51 4.01 3.79 1ouwA1 GLY 17 HA3 0.11 -0.07 0.12 -0.51 4.01 3.66 1ouwA1 ASN 18 H 0.14 0.60 0.43 -0.55 8.53 9.16 1ouwA1 ASN 18 HA 0.12 0.20 0.88 -0.75 4.76 5.21 1ouwA1 ASN 18 HB2 0.12 0.02 0.15 -0.04 2.88 3.13 1ouwA1 ASN 18 HB3 0.13 0.02 0.17 -0.04 2.79 3.08 1ouwA1 ASN 18 HD21 0.05 -0.02 -0.06 -0.04 7.03 6.96 1ouwA1 ASN 18 HD22 0.07 -0.00 -0.00 -0.04 7.74 7.76 1ouwA1 PHE 19 H 0.25 0.09 0.20 -0.55 8.34 8.34 1ouwA1 PHE 19 HA -0.04 0.28 0.64 -0.75 4.62 4.75 1ouwA1 PHE 19 HB2 -0.03 -0.00 0.13 -0.04 3.15 3.22 1ouwA1 PHE 19 HB3 0.02 -0.05 0.14 -0.04 3.06 3.13 1ouwA1 PHE 19 HD2 -0.07 0.00 -0.03 -0.04 7.28 7.14 1ouwA1 PHE 19 HE2 -0.10 -0.04 -0.06 -0.04 7.38 7.13 1ouwA1 PHE 19 HZ -0.03 -0.03 -0.07 -0.04 7.32 7.15 1ouwA1 TRP 20 H -0.96 0.60 0.37 -0.55 7.97 7.44 1ouwA1 TRP 20 HA -0.29 0.14 0.62 -0.75 4.62 4.33 1ouwA1 TRP 20 HB2 -0.07 -0.01 0.01 -0.04 3.23 3.12 1ouwA1 TRP 20 HB3 -0.08 0.09 -0.08 -0.04 3.23 3.12 1ouwA1 TRP 20 HD1 -0.01 0.07 -0.31 -0.04 7.22 6.93 1ouwA1 TRP 20 HE1 0.07 0.21 -0.31 -0.04 10.20 10.13 1ouwA1 TRP 20 HE3 0.05 0.04 -0.50 -0.04 7.59 7.15 1ouwA1 TRP 20 HZ2 0.17 0.08 -0.06 -0.04 7.44 7.59 1ouwA1 TRP 20 HZ3 0.16 0.02 -0.40 -0.04 7.13 6.87 1ouwA1 TRP 20 HH2 0.21 0.01 -0.13 -0.04 7.19 7.25 1ouwA1 SER 21 H 0.20 0.30 0.17 -0.55 8.46 8.58 1ouwA1 SER 21 HA 0.08 0.16 0.80 -0.75 4.49 4.77 1ouwA1 SER 21 HB2 -0.18 0.05 -0.18 -0.04 3.95 3.60 1ouwA1 SER 21 HB3 0.11 -0.02 -0.04 -0.04 3.93 3.94 1ouwA1 PHE 22 H 0.45 0.75 0.24 -0.55 8.34 9.22 1ouwA1 PHE 22 HA 0.13 0.08 0.69 -0.75 4.62 4.77 1ouwA1 PHE 22 HB2 0.25 0.04 -0.25 -0.04 3.15 3.15 1ouwA1 PHE 22 HB3 0.30 -0.04 0.07 -0.04 3.06 3.34 1ouwA1 PHE 22 HD2 0.13 0.01 -0.06 -0.04 7.28 7.32 1ouwA1 PHE 22 HE2 0.10 -0.04 -0.26 -0.04 7.38 7.14 1ouwA1 PHE 22 HZ 0.07 -0.03 -0.45 -0.04 7.32 6.87 1ouwA1 ARG 23 H -0.20 0.22 -0.04 -0.55 8.46 7.89 1ouwA1 ARG 23 HA -0.23 0.26 0.92 -0.75 4.34 4.53 1ouwA1 ARG 23 HB2 -0.54 -0.09 -0.15 -0.04 1.90 1.09 1ouwA1 ARG 23 HB3 -0.37 -0.03 0.12 -0.04 1.80 1.47 1ouwA1 ARG 23 HG2 -0.18 0.01 -0.33 -0.04 1.67 1.13 1ouwA1 ARG 23 HG3 -0.44 -0.10 -0.13 -0.04 1.67 0.96 1ouwA1 ARG 23 HD2 -0.21 -0.14 -0.25 -0.04 3.22 2.58 1ouwA1 ARG 23 HD3 -0.18 0.42 -0.15 -0.04 3.22 3.28 1ouwA1 PRO 24 HA -0.27 0.04 0.65 -0.51 4.44 4.36 1ouwA1 PRO 24 HB2 -0.14 -0.08 -0.03 -0.04 2.28 1.98 1ouwA1 PRO 24 HB3 -0.47 -0.05 -0.00 -0.04 2.02 1.46 1ouwA1 PRO 24 HG2 -0.14 0.32 -0.08 -0.04 2.03 2.08 1ouwA1 PRO 24 HG3 -0.26 -0.05 -0.14 -0.04 2.03 1.53 1ouwA1 PRO 24 HD2 -0.27 0.39 0.24 -0.04 3.68 4.01 1ouwA1 PRO 24 HD3 -0.95 0.04 -0.15 -0.04 3.65 2.55 1ouwA1 VAL 25 H -0.09 0.02 0.15 -0.55 8.24 7.77 1ouwA1 VAL 25 HA -0.08 0.13 0.28 -0.75 4.13 3.70 1ouwA1 VAL 25 HB -0.04 0.00 0.09 -0.04 2.12 2.13 1ouwA1 VAL 25 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.84 1ouwA1 VAL 25 HG23 -0.05 -0.02 0.06 -0.04 0.95 0.90 1ouwA1 ASN 26 H -0.04 -0.07 -0.13 -0.55 8.53 7.74 1ouwA1 ASN 26 HA -0.02 0.21 0.77 -0.75 4.76 4.96 1ouwA1 ASN 26 HB2 0.00 -0.01 -0.07 -0.04 2.88 2.76 1ouwA1 ASN 26 HB3 0.00 -0.02 0.12 -0.04 2.79 2.85 1ouwA1 ASN 26 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1ouwA1 ASN 26 HD22 -0.01 0.09 -0.00 -0.04 7.74 7.78 1ouwA1 LYS 27 H 0.01 0.08 0.10 -0.55 8.42 8.05 1ouwA1 LYS 27 HA 0.01 0.13 0.29 -0.75 4.32 4.00 1ouwA1 LYS 27 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 1ouwA1 LYS 27 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1ouwA1 LYS 27 HG2 0.08 0.19 -0.24 -0.04 1.46 1.44 1ouwA1 LYS 27 HG3 0.07 -0.02 0.07 -0.04 1.46 1.53 1ouwA1 LYS 27 HD2 0.14 0.03 0.14 -0.04 1.69 1.96 1ouwA1 LYS 27 HD3 0.07 -0.05 0.03 -0.04 1.68 1.68 1ouwA1 LYS 27 HE2 0.06 -0.15 -0.11 -0.04 2.99 2.75 1ouwA1 LYS 27 HE3 0.08 -0.00 -0.08 -0.04 2.99 2.95 1ouwA1 ILE 28 H 0.06 0.19 0.15 -0.55 8.25 8.11 1ouwA1 ILE 28 HA 0.14 0.10 0.59 -0.75 4.18 4.26 1ouwA1 ILE 28 HB 0.17 -0.00 0.15 -0.04 1.89 2.16 1ouwA1 ILE 28 HG12 0.36 -0.05 -0.15 -0.04 1.49 1.61 1ouwA1 ILE 28 HG13 0.09 0.10 -0.04 -0.04 1.21 1.32 1ouwA1 ILE 28 HG23 0.27 -0.02 -0.09 -0.04 0.93 1.06 1ouwA1 ILE 28 HD13 0.24 0.00 -0.11 -0.04 0.88 0.97 1ouwA1 ASN 29 H 0.08 0.35 0.51 -0.55 8.53 8.93 1ouwA1 ASN 29 HA 0.04 0.20 1.00 -0.75 4.76 5.25 1ouwA1 ASN 29 HB2 0.03 0.10 0.21 -0.04 2.88 3.18 1ouwA1 ASN 29 HB3 0.04 0.05 -0.02 -0.04 2.79 2.82 1ouwA1 ASN 29 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 1ouwA1 ASN 29 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1ouwA1 GLN 30 H 0.05 0.36 0.28 -0.55 8.47 8.61 1ouwA1 GLN 30 HA -0.07 0.37 1.00 -0.75 4.36 4.91 1ouwA1 GLN 30 HB2 -0.02 -0.00 -0.17 -0.04 2.15 1.92 1ouwA1 GLN 30 HB3 -0.03 -0.08 0.01 -0.04 2.02 1.88 1ouwA1 GLN 30 HG2 -0.10 -0.02 -0.23 -0.04 2.40 2.00 1ouwA1 GLN 30 HG3 -0.07 0.10 0.07 -0.04 2.39 2.44 1ouwA1 GLN 30 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.81 1ouwA1 GLN 30 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 1ouwA1 ILE 31 H -0.17 0.57 0.36 -0.55 8.25 8.46 1ouwA1 ILE 31 HA -0.28 0.39 1.04 -0.75 4.18 4.58 1ouwA1 ILE 31 HB -0.49 -0.11 0.10 -0.04 1.89 1.36 1ouwA1 ILE 31 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.44 1ouwA1 ILE 31 HG13 -0.17 -0.08 -0.42 -0.04 1.21 0.50 1ouwA1 ILE 31 HG23 -0.77 0.00 -0.15 -0.04 0.93 -0.03 1ouwA1 ILE 31 HD13 -0.84 -0.00 -0.10 -0.04 0.88 -0.10 1ouwA1 VAL 32 H -0.36 0.63 0.35 -0.55 8.24 8.31 1ouwA1 VAL 32 HA -0.25 0.28 1.17 -0.75 4.13 4.58 1ouwA1 VAL 32 HB -0.24 -0.06 0.14 -0.04 2.12 1.92 1ouwA1 VAL 32 HG13 -0.16 0.00 -0.16 -0.04 0.97 0.61 1ouwA1 VAL 32 HG23 -0.15 0.00 -0.14 -0.04 0.95 0.63 1ouwA1 ILE 33 H -0.32 0.74 0.32 -0.55 8.25 8.44 1ouwA1 ILE 33 HA -0.35 0.25 1.10 -0.75 4.18 4.42 1ouwA1 ILE 33 HB -0.44 -0.10 0.12 -0.04 1.89 1.43 1ouwA1 ILE 33 HG12 -0.20 0.03 -0.06 -0.04 1.49 1.22 1ouwA1 ILE 33 HG13 -0.28 0.01 -0.17 -0.04 1.21 0.73 1ouwA1 ILE 33 HG23 -0.55 0.01 -0.15 -0.04 0.93 0.20 1ouwA1 ILE 33 HD13 -0.80 0.01 -0.19 -0.04 0.88 -0.15 1ouwA1 SER 34 H -0.32 0.65 0.30 -0.55 8.46 8.55 1ouwA1 SER 34 HA -0.20 0.21 0.96 -0.75 4.49 4.71 1ouwA1 SER 34 HB2 -0.17 -0.11 0.12 -0.04 3.95 3.75 1ouwA1 SER 34 HB3 -0.11 0.05 0.00 -0.04 3.93 3.84 1ouwA1 TYR 35 H 0.02 0.72 0.38 -0.55 8.29 8.86 1ouwA1 TYR 35 HA -0.06 0.28 0.91 -0.75 4.56 4.94 1ouwA1 TYR 35 HB2 -0.03 -0.09 -0.04 -0.04 3.06 2.86 1ouwA1 TYR 35 HB3 -0.04 0.19 0.05 -0.04 2.98 3.13 1ouwA1 TYR 35 HD2 -0.05 -0.06 -0.67 -0.04 7.15 6.33 1ouwA1 TYR 35 HE2 0.02 0.03 -0.35 -0.04 6.85 6.51 1ouwA1 GLY 36 H 0.07 0.59 0.32 -0.55 8.43 8.86 1ouwA1 GLY 36 HA2 0.10 0.13 0.96 -0.51 4.01 4.69 1ouwA1 GLY 36 HA3 0.15 0.08 0.38 -0.51 4.01 4.12 1ouwA1 GLY 37 H 0.12 0.25 0.18 -0.55 8.43 8.43 1ouwA1 GLY 37 HA2 0.12 0.05 0.32 -0.51 4.01 3.99 1ouwA1 GLY 37 HA3 0.21 0.09 0.18 -0.51 4.01 3.98 1ouwA1 GLY 38 H 0.06 0.04 -0.32 -0.55 8.43 7.66 1ouwA1 GLY 38 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 1ouwA1 GLY 38 HA3 0.02 0.07 0.45 -0.51 4.01 4.05 1ouwA1 GLY 39 H 0.02 0.26 -0.36 -0.55 8.43 7.80 1ouwA1 GLY 39 HA2 -0.07 0.21 0.73 -0.51 4.01 4.37 1ouwA1 GLY 39 HA3 -0.03 -0.01 0.23 -0.51 4.01 3.70 1ouwA1 ASN 40 H -0.10 0.16 0.04 -0.55 8.53 8.09 1ouwA1 ASN 40 HA -0.55 0.12 0.34 -0.75 4.76 3.92 1ouwA1 ASN 40 HB2 -0.14 0.02 0.09 -0.04 2.88 2.80 1ouwA1 ASN 40 HB3 -0.08 0.00 0.15 -0.04 2.79 2.82 1ouwA1 ASN 40 HD21 -0.06 0.10 -0.10 -0.04 7.03 6.93 1ouwA1 ASN 40 HD22 -0.07 0.01 -0.07 -0.04 7.74 7.56 1ouwA1 ASN 41 H 0.02 0.40 -0.32 -0.55 8.53 8.08 1ouwA1 ASN 41 HA -0.15 0.27 0.82 -0.75 4.76 4.95 1ouwA1 ASN 41 HB2 -0.34 -0.03 0.12 -0.04 2.88 2.59 1ouwA1 ASN 41 HB3 -1.17 0.06 -0.02 -0.04 2.79 1.62 1ouwA1 ASN 41 HD21 0.07 -0.01 -0.11 -0.04 7.03 6.94 1ouwA1 ASN 41 HD22 0.03 0.40 -0.01 -0.04 7.74 8.11 1ouwA1 PRO 42 HA -0.24 0.14 0.51 -0.51 4.44 4.34 1ouwA1 PRO 42 HB2 -0.08 -0.02 -0.12 -0.04 2.28 2.02 1ouwA1 PRO 42 HB3 -0.16 -0.02 -0.05 -0.04 2.02 1.75 1ouwA1 PRO 42 HG2 -0.05 0.00 -0.29 -0.04 2.03 1.65 1ouwA1 PRO 42 HG3 0.05 0.12 -0.15 -0.04 2.03 2.01 1ouwA1 PRO 42 HD2 -0.09 0.11 0.31 -0.04 3.68 3.97 1ouwA1 PRO 42 HD3 0.10 0.24 0.20 -0.04 3.65 4.16 1ouwA1 ILE 43 H -0.12 0.66 0.49 -0.55 8.25 8.73 1ouwA1 ILE 43 HA 0.22 0.11 0.97 -0.75 4.18 4.72 1ouwA1 ILE 43 HB 0.24 -0.01 0.12 -0.04 1.89 2.21 1ouwA1 ILE 43 HG12 -0.01 0.01 -0.35 -0.04 1.49 1.10 1ouwA1 ILE 43 HG13 -0.02 0.02 -0.21 -0.04 1.21 0.95 1ouwA1 ILE 43 HG23 0.16 0.03 -0.14 -0.04 0.93 0.94 1ouwA1 ILE 43 HD13 0.05 -0.02 -0.22 -0.04 0.88 0.65 1ouwA1 ALA 44 H -0.14 0.32 0.34 -0.55 8.40 8.36 1ouwA1 ALA 44 HA -0.13 0.23 0.82 -0.75 4.34 4.50 1ouwA1 ALA 44 HB3 -0.16 0.01 -0.30 -0.04 1.41 0.92 1ouwA1 LEU 45 H -0.31 0.68 0.33 -0.55 8.37 8.52 1ouwA1 LEU 45 HA -0.42 0.27 1.04 -0.75 4.35 4.49 1ouwA1 LEU 45 HB2 -0.50 -0.04 0.08 -0.04 1.64 1.15 1ouwA1 LEU 45 HB3 -0.93 0.01 -0.02 -0.04 1.64 0.66 1ouwA1 LEU 45 HG -0.15 -0.08 -0.34 -0.04 1.64 1.03 1ouwA1 LEU 45 HD13 0.15 0.00 -0.11 -0.04 0.93 0.93 1ouwA1 LEU 45 HD23 -0.11 0.03 -0.02 -0.04 0.89 0.74 1ouwA1 THR 46 H -0.53 0.64 0.35 -0.55 8.28 8.20 1ouwA1 THR 46 HA -0.45 0.38 1.19 -0.75 4.39 4.75 1ouwA1 THR 46 HB -0.29 -0.12 0.20 -0.04 4.32 4.07 1ouwA1 THR 46 HG23 -0.21 0.01 -0.19 -0.04 1.22 0.79 1ouwA1 PHE 47 H -0.32 0.45 0.28 -0.55 8.34 8.20 1ouwA1 PHE 47 HA -0.13 0.25 1.11 -0.75 4.62 5.10 1ouwA1 PHE 47 HB2 -0.16 -0.05 0.09 -0.04 3.15 2.99 1ouwA1 PHE 47 HB3 0.23 0.04 0.03 -0.04 3.06 3.31 1ouwA1 PHE 47 HD2 -0.20 0.03 -0.05 -0.04 7.28 7.01 1ouwA1 PHE 47 HE2 -0.57 -0.00 -0.12 -0.04 7.38 6.65 1ouwA1 PHE 47 HZ -0.24 0.00 -0.10 -0.04 7.32 6.94 1ouwA1 SER 48 H 0.12 0.61 0.40 -0.55 8.46 9.05 1ouwA1 SER 48 HA 0.19 0.27 0.99 -0.75 4.49 5.19 1ouwA1 SER 48 HB2 0.04 0.05 0.01 -0.04 3.95 4.01 1ouwA1 SER 48 HB3 -0.03 -0.02 -0.19 -0.04 3.93 3.66 1ouwA1 SER 49 H 0.19 0.67 0.28 -0.55 8.46 9.05 1ouwA1 SER 49 HA 0.09 0.09 0.99 -0.75 4.49 4.91 1ouwA1 SER 49 HB2 0.11 0.05 -0.38 -0.04 3.95 3.68 1ouwA1 SER 49 HB3 0.11 -0.13 0.03 -0.04 3.93 3.90 1ouwA1 THR 50 H 0.04 0.21 0.18 -0.55 8.28 8.16 1ouwA1 THR 50 HA 0.03 0.22 0.88 -0.75 4.39 4.77 1ouwA1 THR 50 HB 0.02 -0.02 0.10 -0.04 4.32 4.39 1ouwA1 THR 50 HG23 0.01 0.05 -0.13 -0.04 1.22 1.12 1ouwA1 LYS 51 H 0.02 0.64 0.25 -0.55 8.42 8.78 1ouwA1 LYS 51 HA 0.01 0.17 0.72 -0.75 4.32 4.47 1ouwA1 LYS 51 HB2 0.01 -0.07 0.06 -0.04 1.87 1.84 1ouwA1 LYS 51 HB3 0.01 -0.08 0.12 -0.04 1.79 1.80 1ouwA1 LYS 51 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 1ouwA1 LYS 51 HG3 0.02 0.12 -0.13 -0.04 1.46 1.44 1ouwA1 LYS 51 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1ouwA1 LYS 51 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1ouwA1 LYS 51 HE2 0.03 0.00 -0.09 -0.04 2.99 2.89 1ouwA1 LYS 51 HE3 0.02 -0.03 -0.23 -0.04 2.99 2.72 1ouwA1 ALA 52 H 0.01 0.17 0.17 -0.55 8.40 8.20 1ouwA1 ALA 52 HA 0.01 0.14 0.48 -0.75 4.34 4.21 1ouwA1 ALA 52 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1ouwA1 ASP 53 H 0.01 0.02 -0.22 -0.55 8.40 7.66 1ouwA1 ASP 53 HA 0.01 0.19 0.61 -0.75 4.63 4.68 1ouwA1 ASP 53 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1ouwA1 ASP 53 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 1ouwA1 GLY 54 H 0.01 0.45 -0.49 -0.55 8.43 7.85 1ouwA1 GLY 54 HA2 0.01 0.08 0.25 -0.51 4.01 3.84 1ouwA1 GLY 54 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1ouwA1 SER 55 H 0.01 -0.05 -0.39 -0.55 8.46 7.49 1ouwA1 SER 55 HA 0.01 0.15 0.56 -0.75 4.49 4.46 1ouwA1 SER 55 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 1ouwA1 SER 55 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 1ouwA1 LYS 56 H 0.02 0.23 0.16 -0.55 8.42 8.28 1ouwA1 LYS 56 HA 0.04 0.31 0.98 -0.75 4.32 4.90 1ouwA1 LYS 56 HB2 0.02 0.04 -0.14 -0.04 1.87 1.74 1ouwA1 LYS 56 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1ouwA1 LYS 56 HG2 0.04 0.09 -0.42 -0.04 1.46 1.13 1ouwA1 LYS 56 HG3 0.04 -0.05 -0.23 -0.04 1.46 1.17 1ouwA1 LYS 56 HD2 -0.00 -0.00 -0.11 -0.04 1.69 1.54 1ouwA1 LYS 56 HD3 -0.01 -0.01 -0.17 -0.04 1.68 1.44 1ouwA1 LYS 56 HE2 -0.00 -0.03 -0.16 -0.04 2.99 2.75 1ouwA1 LYS 56 HE3 0.00 0.01 -0.14 -0.04 2.99 2.82 1ouwA1 ASP 57 H 0.09 0.48 0.26 -0.55 8.40 8.68 1ouwA1 ASP 57 HA 0.13 0.12 0.83 -0.75 4.63 4.95 1ouwA1 ASP 57 HB2 0.20 -0.03 0.14 -0.04 2.71 2.98 1ouwA1 ASP 57 HB3 0.30 0.04 0.04 -0.04 2.70 3.04 1ouwA1 THR 58 H 0.14 0.27 0.20 -0.55 8.28 8.35 1ouwA1 THR 58 HA -0.15 0.33 0.96 -0.75 4.39 4.77 1ouwA1 THR 58 HB -0.01 0.01 -0.45 -0.04 4.32 3.83 1ouwA1 THR 58 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 1ouwA1 ILE 59 H -0.53 0.61 0.36 -0.55 8.25 8.13 1ouwA1 ILE 59 HA -0.24 0.13 0.62 -0.75 4.18 3.94 1ouwA1 ILE 59 HB -0.65 0.02 -0.08 -0.04 1.89 1.14 1ouwA1 ILE 59 HG12 -0.22 0.07 -0.15 -0.04 1.49 1.14 1ouwA1 ILE 59 HG13 -0.11 0.03 0.13 -0.04 1.21 1.22 1ouwA1 ILE 59 HG23 -0.43 -0.00 -0.10 -0.04 0.93 0.36 1ouwA1 ILE 59 HD13 0.12 0.00 -0.09 -0.04 0.88 0.87 1ouwA1 THR 60 H -0.21 0.25 0.16 -0.55 8.28 7.94 1ouwA1 THR 60 HA -0.33 0.27 1.03 -0.75 4.39 4.60 1ouwA1 THR 60 HB -0.17 -0.01 0.09 -0.04 4.32 4.18 1ouwA1 THR 60 HG23 -0.20 0.03 -0.22 -0.04 1.22 0.79 1ouwA1 VAL 61 H -0.43 0.66 0.32 -0.55 8.24 8.25 1ouwA1 VAL 61 HA -0.36 0.17 0.87 -0.75 4.13 4.05 1ouwA1 VAL 61 HB -1.21 -0.03 -0.04 -0.04 2.12 0.80 1ouwA1 VAL 61 HG13 -1.04 -0.00 -0.30 -0.04 0.97 -0.41 1ouwA1 VAL 61 HG23 -1.13 0.02 -0.06 -0.04 0.95 -0.27 1ouwA1 GLY 62 H -0.15 0.07 0.07 -0.55 8.43 7.87 1ouwA1 GLY 62 HA2 -0.03 0.04 0.13 -0.51 4.01 3.64 1ouwA1 GLY 62 HA3 -0.06 0.18 0.69 -0.51 4.01 4.31 1ouwA1 GLY 63 H -0.07 0.56 0.13 -0.55 8.43 8.50 1ouwA1 GLY 63 HA2 -0.10 -0.01 0.30 -0.51 4.01 3.70 1ouwA1 GLY 63 HA3 -0.11 0.04 0.34 -0.51 4.01 3.78 1ouwA1 GLY 64 H -0.11 0.27 -0.02 -0.55 8.43 8.03 1ouwA1 GLY 64 HA2 -0.09 0.12 0.29 -0.51 4.01 3.82 1ouwA1 GLY 64 HA3 -0.02 -0.04 0.12 -0.51 4.01 3.56 1ouwA1 GLY 65 H -0.48 0.02 -0.30 -0.55 8.43 7.13 1ouwA1 GLY 65 HA2 -1.08 0.18 0.68 -0.51 4.01 3.28 1ouwA1 GLY 65 HA3 -1.71 -0.09 0.33 -0.51 4.01 2.03 1ouwA1 PRO 66 HA -0.12 0.18 0.42 -0.51 4.44 4.41 1ouwA1 PRO 66 HB2 -0.04 0.01 0.04 -0.04 2.28 2.25 1ouwA1 PRO 66 HB3 -0.06 0.04 0.10 -0.04 2.02 2.05 1ouwA1 PRO 66 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 1ouwA1 PRO 66 HG3 -0.01 0.04 0.06 -0.04 2.03 2.09 1ouwA1 PRO 66 HD2 -0.49 0.04 0.20 -0.04 3.68 3.39 1ouwA1 PRO 66 HD3 -0.30 0.16 0.19 -0.04 3.65 3.66 1ouwA1 ASP 67 H -0.14 -0.02 -0.36 -0.55 8.40 7.33 1ouwA1 ASP 67 HA 0.03 -0.06 0.33 -0.75 4.63 4.17 1ouwA1 ASP 67 HB2 0.02 0.06 -0.05 -0.04 2.71 2.69 1ouwA1 ASP 67 HB3 0.13 0.02 -0.06 -0.04 2.70 2.75 1ouwA1 SER 68 H 0.02 0.01 0.19 -0.55 8.46 8.14 1ouwA1 SER 68 HA -0.01 0.14 0.59 -0.75 4.49 4.46 1ouwA1 SER 68 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 1ouwA1 SER 68 HB3 0.00 0.00 0.13 -0.04 3.93 4.02 1ouwA1 ILE 69 H -0.01 0.17 0.17 -0.55 8.25 8.03 1ouwA1 ILE 69 HA 0.02 0.24 0.89 -0.75 4.18 4.58 1ouwA1 ILE 69 HB -0.02 -0.03 0.19 -0.04 1.89 1.99 1ouwA1 ILE 69 HG12 -0.03 -0.00 -0.04 -0.04 1.49 1.37 1ouwA1 ILE 69 HG13 -0.03 0.07 0.01 -0.04 1.21 1.21 1ouwA1 ILE 69 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1ouwA1 ILE 69 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.76 1ouwA1 THR 70 H 0.06 0.51 0.30 -0.55 8.28 8.60 1ouwA1 THR 70 HA 0.02 0.21 0.80 -0.75 4.39 4.67 1ouwA1 THR 70 HB 0.03 0.06 0.10 -0.04 4.32 4.46 1ouwA1 THR 70 HG23 0.04 0.04 -0.11 -0.04 1.22 1.14 1ouwA1 GLY 71 H 0.08 0.29 0.09 -0.55 8.43 8.34 1ouwA1 GLY 71 HA2 0.06 0.09 0.36 -0.51 4.01 4.01 1ouwA1 GLY 71 HA3 0.10 0.08 0.32 -0.51 4.01 4.00 1ouwA1 THR 72 H 0.09 0.29 0.20 -0.55 8.28 8.31 1ouwA1 THR 72 HA 0.03 0.31 0.89 -0.75 4.39 4.87 1ouwA1 THR 72 HB -0.07 0.07 0.06 -0.04 4.32 4.34 1ouwA1 THR 72 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 1ouwA1 GLU 73 H -0.07 0.57 0.35 -0.55 8.60 8.91 1ouwA1 GLU 73 HA 0.05 0.14 0.59 -0.75 4.29 4.32 1ouwA1 GLU 73 HB2 0.12 -0.03 0.05 -0.04 2.09 2.19 1ouwA1 GLU 73 HB3 0.13 0.03 0.06 -0.04 1.99 2.17 1ouwA1 GLU 73 HG2 0.16 0.06 0.13 -0.04 2.34 2.65 1ouwA1 GLU 73 HG3 0.35 -0.03 -0.33 -0.04 2.34 2.29 1ouwA1 MET 74 H -0.02 0.26 0.18 -0.55 8.47 8.34 1ouwA1 MET 74 HA -0.18 0.33 1.14 -0.75 4.52 5.06 1ouwA1 MET 74 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.08 1ouwA1 MET 74 HB3 -0.07 0.05 -0.08 -0.04 2.03 1.89 1ouwA1 MET 74 HG2 -0.11 0.06 -0.06 -0.04 2.63 2.47 1ouwA1 MET 74 HG3 -0.07 -0.07 -0.32 -0.04 2.56 2.06 1ouwA1 MET 74 HE3 -0.06 0.01 -0.10 -0.04 2.10 1.90 1ouwA1 VAL 75 H -0.22 0.72 0.35 -0.55 8.24 8.54 1ouwA1 VAL 75 HA -0.08 0.14 0.85 -0.75 4.13 4.29 1ouwA1 VAL 75 HB -0.27 -0.09 0.16 -0.04 2.12 1.88 1ouwA1 VAL 75 HG13 -0.44 0.01 -0.18 -0.04 0.97 0.32 1ouwA1 VAL 75 HG23 -0.11 0.01 -0.09 -0.04 0.95 0.71 1ouwA1 ASN 76 H -0.06 0.21 0.04 -0.55 8.53 8.18 1ouwA1 ASN 76 HA -0.06 0.30 1.04 -0.75 4.76 5.28 1ouwA1 ASN 76 HB2 -0.00 -0.04 0.11 -0.04 2.88 2.90 1ouwA1 ASN 76 HB3 -0.01 0.05 -0.00 -0.04 2.79 2.79 1ouwA1 ASN 76 HD21 -0.02 -0.00 -0.12 -0.04 7.03 6.84 1ouwA1 ASN 76 HD22 -0.01 0.00 -0.09 -0.04 7.74 7.60 1ouwA1 ILE 77 H -0.03 0.75 0.18 -0.55 8.25 8.59 1ouwA1 ILE 77 HA -0.01 -0.05 0.60 -0.75 4.18 3.97 1ouwA1 ILE 77 HB 0.02 0.04 0.21 -0.04 1.89 2.12 1ouwA1 ILE 77 HG12 -0.07 -0.06 -0.19 -0.04 1.49 1.14 1ouwA1 ILE 77 HG13 -0.10 -0.09 -0.37 -0.04 1.21 0.61 1ouwA1 ILE 77 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 1ouwA1 ILE 77 HD13 0.03 -0.02 -0.20 -0.04 0.88 0.65 1ouwA1 GLY 78 H 0.05 0.03 0.14 -0.55 8.43 8.11 1ouwA1 GLY 78 HA2 0.03 0.13 0.46 -0.51 4.01 4.12 1ouwA1 GLY 78 HA3 0.04 -0.03 0.32 -0.51 4.01 3.83 1ouwA1 THR 79 H 0.04 0.11 0.16 -0.55 8.28 8.03 1ouwA1 THR 79 HA 0.04 0.13 0.28 -0.75 4.39 4.08 1ouwA1 THR 79 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 1ouwA1 THR 79 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 1ouwA1 ASP 80 H 0.05 0.00 -0.14 -0.55 8.40 7.77 1ouwA1 ASP 80 HA 0.09 0.23 0.70 -0.75 4.63 4.89 1ouwA1 ASP 80 HB2 0.05 -0.05 0.04 -0.04 2.71 2.72 1ouwA1 ASP 80 HB3 0.07 0.03 0.16 -0.04 2.70 2.91 1ouwA1 GLU 81 H 0.08 0.56 -0.49 -0.55 8.60 8.21 1ouwA1 GLU 81 HA 0.00 0.08 0.75 -0.75 4.29 4.37 1ouwA1 GLU 81 HB2 0.05 -0.08 -0.04 -0.04 2.09 1.98 1ouwA1 GLU 81 HB3 0.06 0.06 0.07 -0.04 1.99 2.14 1ouwA1 GLU 81 HG2 0.05 0.06 -0.09 -0.04 2.34 2.33 1ouwA1 GLU 81 HG3 0.01 -0.10 0.08 -0.04 2.34 2.30 1ouwA1 TYR 82 H -0.25 0.09 0.25 -0.55 8.29 7.82 1ouwA1 TYR 82 HA 0.05 0.17 0.54 -0.75 4.56 4.57 1ouwA1 TYR 82 HB2 0.03 0.08 0.12 -0.04 3.06 3.25 1ouwA1 TYR 82 HB3 0.03 0.12 -0.07 -0.04 2.98 3.02 1ouwA1 TYR 82 HD2 0.03 0.15 -0.23 -0.04 7.15 7.06 1ouwA1 TYR 82 HE2 0.01 0.15 -0.02 -0.04 6.85 6.95 1ouwA1 LEU 83 H 0.19 0.22 0.20 -0.55 8.37 8.43 1ouwA1 LEU 83 HA 0.15 0.06 0.65 -0.75 4.35 4.45 1ouwA1 LEU 83 HB2 0.16 0.18 0.23 -0.04 1.64 2.17 1ouwA1 LEU 83 HB3 0.24 -0.01 0.08 -0.04 1.64 1.90 1ouwA1 LEU 83 HG 0.17 -0.04 0.04 -0.04 1.64 1.77 1ouwA1 LEU 83 HD13 0.32 0.01 -0.03 -0.04 0.93 1.18 1ouwA1 LEU 83 HD23 0.32 0.00 -0.07 -0.04 0.89 1.09 1ouwA1 THR 84 H 0.12 0.61 0.54 -0.55 8.28 8.99 1ouwA1 THR 84 HA 0.13 0.12 0.96 -0.75 4.39 4.85 1ouwA1 THR 84 HB 0.05 0.09 0.06 -0.04 4.32 4.48 1ouwA1 THR 84 HG23 -0.03 0.06 -0.09 -0.04 1.22 1.12 1ouwA1 GLY 85 H 0.14 0.45 0.35 -0.55 8.43 8.83 1ouwA1 GLY 85 HA2 0.12 0.12 0.51 -0.51 4.01 4.25 1ouwA1 GLY 85 HA3 0.06 0.04 0.26 -0.51 4.01 3.86 1ouwA1 ILE 86 H 0.10 0.18 0.21 -0.55 8.25 8.19 1ouwA1 ILE 86 HA 0.01 0.31 0.79 -0.75 4.18 4.54 1ouwA1 ILE 86 HB 0.09 0.06 0.14 -0.04 1.89 2.14 1ouwA1 ILE 86 HG12 0.41 -0.05 -0.06 -0.04 1.49 1.75 1ouwA1 ILE 86 HG13 0.27 -0.08 -0.15 -0.04 1.21 1.21 1ouwA1 ILE 86 HG23 0.46 -0.00 -0.05 -0.04 0.93 1.29 1ouwA1 ILE 86 HD13 0.65 0.01 -0.18 -0.04 0.88 1.33 1ouwA1 SER 87 H -0.26 0.53 0.42 -0.55 8.46 8.61 1ouwA1 SER 87 HA -0.91 0.11 0.56 -0.75 4.49 3.50 1ouwA1 SER 87 HB2 -0.44 0.15 0.30 -0.04 3.95 3.92 1ouwA1 SER 87 HB3 -0.31 0.02 0.11 -0.04 3.93 3.70 1ouwA1 GLY 88 H -1.09 0.63 0.40 -0.55 8.43 7.82 1ouwA1 GLY 88 HA2 -0.32 -0.04 0.19 -0.51 4.01 3.32 1ouwA1 GLY 88 HA3 -0.38 0.28 0.63 -0.51 4.01 4.04 1ouwA1 THR 89 H -0.07 0.49 0.35 -0.55 8.28 8.50 1ouwA1 THR 89 HA 0.17 0.29 0.81 -0.75 4.39 4.91 1ouwA1 THR 89 HB 0.05 0.02 -0.33 -0.04 4.32 4.01 1ouwA1 THR 89 HG23 -0.05 -0.05 -0.44 -0.04 1.22 0.64 1ouwA1 PHE 90 H 0.31 0.58 0.31 -0.55 8.34 8.98 1ouwA1 PHE 90 HA 0.11 0.24 0.96 -0.75 4.62 5.18 1ouwA1 PHE 90 HB2 0.11 0.02 0.10 -0.04 3.15 3.34 1ouwA1 PHE 90 HB3 0.08 -0.01 -0.10 -0.04 3.06 2.99 1ouwA1 PHE 90 HD2 0.12 0.00 -0.33 -0.04 7.28 7.03 1ouwA1 PHE 90 HE2 -0.41 -0.02 -0.36 -0.04 7.38 6.55 1ouwA1 PHE 90 HZ -0.05 -0.06 -0.18 -0.04 7.32 6.99 1ouwA1 GLY 91 H 0.16 0.79 0.34 -0.55 8.43 9.17 1ouwA1 GLY 91 HA2 0.12 0.02 0.48 -0.51 4.01 4.12 1ouwA1 GLY 91 HA3 0.09 0.03 0.31 -0.51 4.01 3.93 1ouwA1 ILE 92 H 0.07 0.11 0.12 -0.55 8.25 8.00 1ouwA1 ILE 92 HA 0.08 0.31 0.38 -0.75 4.18 4.19 1ouwA1 ILE 92 HB 0.04 0.00 0.11 -0.04 1.89 2.00 1ouwA1 ILE 92 HG12 0.05 0.03 -0.20 -0.04 1.49 1.33 1ouwA1 ILE 92 HG13 0.06 -0.08 -0.05 -0.04 1.21 1.09 1ouwA1 ILE 92 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1ouwA1 ILE 92 HD13 0.03 0.01 -0.03 -0.04 0.88 0.86 1ouwA1 TYR 93 H 0.08 0.71 0.32 -0.55 8.29 8.85 1ouwA1 TYR 93 HA -0.06 0.10 0.62 -0.75 4.56 4.47 1ouwA1 TYR 93 HB2 -0.11 0.12 -0.03 -0.04 3.06 3.00 1ouwA1 TYR 93 HB3 -0.26 0.01 0.10 -0.04 2.98 2.79 1ouwA1 TYR 93 HD2 -0.52 0.00 -0.02 -0.04 7.15 6.57 1ouwA1 TYR 93 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.65 1ouwA1 LEU 94 H -0.29 0.19 0.06 -0.55 8.37 7.78 1ouwA1 LEU 94 HA -0.21 0.05 0.31 -0.75 4.35 3.75 1ouwA1 LEU 94 HB2 -0.37 0.12 -0.01 -0.04 1.64 1.34 1ouwA1 LEU 94 HB3 -0.18 0.02 0.16 -0.04 1.64 1.60 1ouwA1 LEU 94 HG -1.92 -0.05 -0.18 -0.04 1.64 -0.56 1ouwA1 LEU 94 HD13 -0.25 0.00 -0.04 -0.04 0.93 0.60 1ouwA1 LEU 94 HD23 -0.29 0.01 0.03 -0.04 0.89 0.60 1ouwA1 ASP 95 H -0.05 0.03 -0.28 -0.55 8.40 7.55 1ouwA1 ASP 95 HA 0.00 -0.02 0.18 -0.75 4.63 4.03 1ouwA1 ASP 95 HB2 -0.00 0.22 0.01 -0.04 2.71 2.90 1ouwA1 ASP 95 HB3 0.01 -0.01 0.19 -0.04 2.70 2.84 1ouwA1 ASN 96 H -0.00 0.42 -0.42 -0.55 8.53 7.99 1ouwA1 ASN 96 HA 0.07 0.14 0.84 -0.75 4.76 5.06 1ouwA1 ASN 96 HB2 0.09 0.17 0.06 -0.04 2.88 3.15 1ouwA1 ASN 96 HB3 0.21 -0.04 -0.12 -0.04 2.79 2.79 1ouwA1 ASN 96 HD21 0.16 -0.05 -0.03 -0.04 7.03 7.06 1ouwA1 ASN 96 HD22 0.09 0.21 -0.11 -0.04 7.74 7.89 1ouwA1 ASN 97 H 0.09 0.15 0.04 -0.55 8.53 8.27 1ouwA1 ASN 97 HA 0.12 0.17 0.59 -0.75 4.76 4.89 1ouwA1 ASN 97 HB2 0.07 -0.02 0.01 -0.04 2.88 2.91 1ouwA1 ASN 97 HB3 0.09 -0.03 0.13 -0.04 2.79 2.94 1ouwA1 ASN 97 HD21 0.09 0.02 -0.09 -0.04 7.03 7.00 1ouwA1 ASN 97 HD22 0.07 -0.01 -0.09 -0.04 7.74 7.66 1ouwA1 VAL 98 H 0.18 0.73 0.32 -0.55 8.24 8.91 1ouwA1 VAL 98 HA 0.35 0.16 0.87 -0.75 4.13 4.75 1ouwA1 VAL 98 HB 0.23 0.01 0.07 -0.04 2.12 2.39 1ouwA1 VAL 98 HG13 0.30 -0.07 -0.48 -0.04 0.97 0.67 1ouwA1 VAL 98 HG23 0.03 0.07 -0.12 -0.04 0.95 0.89 1ouwA1 LEU 99 H 0.18 0.67 0.31 -0.55 8.37 8.98 1ouwA1 LEU 99 HA -0.87 0.08 0.63 -0.75 4.35 3.43 1ouwA1 LEU 99 HB2 -0.11 -0.01 0.05 -0.04 1.64 1.53 1ouwA1 LEU 99 HB3 -0.03 -0.07 0.13 -0.04 1.64 1.63 1ouwA1 LEU 99 HG -0.13 0.01 -0.25 -0.04 1.64 1.23 1ouwA1 LEU 99 HD13 -0.31 0.04 -0.03 -0.04 0.93 0.59 1ouwA1 LEU 99 HD23 0.04 -0.03 -0.16 -0.04 0.89 0.71 1ouwA1 ARG 100 H -0.20 0.63 0.51 -0.55 8.46 8.84 1ouwA1 ARG 100 HA -0.08 0.16 0.96 -0.75 4.34 4.62 1ouwA1 ARG 100 HB2 -0.03 0.09 -0.05 -0.04 1.90 1.87 1ouwA1 ARG 100 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 1ouwA1 ARG 100 HG2 0.02 0.07 -0.15 -0.04 1.67 1.56 1ouwA1 ARG 100 HG3 0.03 -0.13 -0.29 -0.04 1.67 1.24 1ouwA1 ARG 100 HD2 -0.06 0.09 -0.11 -0.04 3.22 3.10 1ouwA1 ARG 100 HD3 0.06 0.01 -0.56 -0.04 3.22 2.69 1ouwA1 SER 101 H -0.11 0.29 0.36 -0.55 8.46 8.46 1ouwA1 SER 101 HA -0.01 0.42 0.68 -0.75 4.49 4.83 1ouwA1 SER 101 HB2 -0.06 -0.02 -0.31 -0.04 3.95 3.52 1ouwA1 SER 101 HB3 -0.04 0.19 -0.54 -0.04 3.93 3.50 1ouwA1 ILE 102 H 0.00 0.50 0.29 -0.55 8.25 8.49 1ouwA1 ILE 102 HA -0.18 0.28 0.92 -0.75 4.18 4.44 1ouwA1 ILE 102 HB -0.03 0.04 -0.16 -0.04 1.89 1.70 1ouwA1 ILE 102 HG12 -1.00 -0.05 -0.20 -0.04 1.49 0.21 1ouwA1 ILE 102 HG13 -0.23 0.14 0.17 -0.04 1.21 1.25 1ouwA1 ILE 102 HG23 0.04 0.00 -0.07 -0.04 0.93 0.86 1ouwA1 ILE 102 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 1ouwA1 THR 103 H -0.28 0.72 0.41 -0.55 8.28 8.58 1ouwA1 THR 103 HA -0.04 0.22 0.97 -0.75 4.39 4.79 1ouwA1 THR 103 HB -0.17 -0.05 0.02 -0.04 4.32 4.09 1ouwA1 THR 103 HG23 -0.04 0.02 -0.33 -0.04 1.22 0.82 1ouwA1 PHE 104 H 0.32 0.62 0.28 -0.55 8.34 9.01 1ouwA1 PHE 104 HA 0.19 0.22 1.05 -0.75 4.62 5.32 1ouwA1 PHE 104 HB2 0.22 -0.03 0.19 -0.04 3.15 3.49 1ouwA1 PHE 104 HB3 0.20 0.03 0.03 -0.04 3.06 3.29 1ouwA1 PHE 104 HD2 0.29 0.04 -0.04 -0.04 7.28 7.53 1ouwA1 PHE 104 HE2 -0.08 0.01 -0.11 -0.04 7.38 7.15 1ouwA1 PHE 104 HZ -0.01 -0.00 -0.12 -0.04 7.32 7.15 1ouwA1 THR 105 H 0.18 0.67 0.27 -0.55 8.28 8.86 1ouwA1 THR 105 HA 0.14 0.15 0.99 -0.75 4.39 4.91 1ouwA1 THR 105 HB 0.06 -0.08 0.06 -0.04 4.32 4.33 1ouwA1 THR 105 HG23 0.01 0.03 -0.17 -0.04 1.22 1.06 1ouwA1 THR 106 H 0.10 0.66 0.34 -0.55 8.28 8.84 1ouwA1 THR 106 HA 0.02 0.15 1.06 -0.75 4.39 4.86 1ouwA1 THR 106 HB -0.04 0.02 0.15 -0.04 4.32 4.41 1ouwA1 THR 106 HG23 0.20 0.02 -0.22 -0.04 1.22 1.18 1ouwA1 ASN 107 H -0.41 0.46 0.30 -0.55 8.53 8.33 1ouwA1 ASN 107 HA -0.17 0.14 0.54 -0.75 4.76 4.51 1ouwA1 ASN 107 HB2 -0.24 0.02 0.13 -0.04 2.88 2.75 1ouwA1 ASN 107 HB3 -0.98 0.11 0.16 -0.04 2.79 2.03 1ouwA1 ASN 107 HD21 -0.02 0.38 0.16 -0.04 7.03 7.51 1ouwA1 ASN 107 HD22 -0.05 -0.02 0.02 -0.04 7.74 7.65 1ouwA1 LEU 108 H -0.07 -0.10 -0.32 -0.55 8.37 7.33 1ouwA1 LEU 108 HA -0.04 0.25 0.91 -0.75 4.35 4.71 1ouwA1 LEU 108 HB2 0.01 -0.05 0.03 -0.04 1.64 1.59 1ouwA1 LEU 108 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.60 1ouwA1 LEU 108 HG -0.04 -0.09 -0.06 -0.04 1.64 1.41 1ouwA1 LEU 108 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1ouwA1 LEU 108 HD23 -0.01 0.06 -0.13 -0.04 0.89 0.77 1ouwA1 LYS 109 H -0.02 0.08 0.06 -0.55 8.42 7.99 1ouwA1 LYS 109 HA -0.06 0.13 0.56 -0.75 4.32 4.19 1ouwA1 LYS 109 HB2 -0.15 0.05 0.08 -0.04 1.87 1.81 1ouwA1 LYS 109 HB3 -0.09 0.16 -0.33 -0.04 1.79 1.49 1ouwA1 LYS 109 HG2 -0.15 -0.18 -0.15 -0.04 1.46 0.94 1ouwA1 LYS 109 HG3 -0.64 0.10 -0.43 -0.04 1.46 0.45 1ouwA1 LYS 109 HD2 -0.23 -0.01 -0.09 -0.04 1.69 1.32 1ouwA1 LYS 109 HD3 -0.16 0.05 -0.07 -0.04 1.68 1.46 1ouwA1 LYS 109 HE2 -0.04 0.08 -0.21 -0.04 2.99 2.77 1ouwA1 LYS 109 HE3 0.02 -0.08 -0.10 -0.04 2.99 2.79 1ouwA1 ALA 110 H -0.08 0.18 0.13 -0.55 8.40 8.08 1ouwA1 ALA 110 HA 0.03 0.08 0.82 -0.75 4.34 4.52 1ouwA1 ALA 110 HB3 -0.05 0.01 -0.04 -0.04 1.41 1.30 1ouwA1 HIS 111 H 0.23 0.64 0.22 -0.55 8.41 8.95 1ouwA1 HIS 111 HA 0.06 0.15 0.84 -0.75 4.63 4.92 1ouwA1 HIS 111 HB2 0.30 0.11 0.26 -0.04 3.26 3.88 1ouwA1 HIS 111 HB3 0.35 -0.03 0.02 -0.04 3.20 3.50 1ouwA1 HIS 111 HD2 0.12 0.11 -0.03 -0.04 6.97 7.12 1ouwA1 HIS 111 HE1 0.05 0.02 -0.02 -0.04 7.75 7.76 1ouwA1 GLY 112 H -0.13 0.28 0.15 -0.55 8.43 8.18 1ouwA1 GLY 112 HA2 -1.45 0.07 0.07 -0.51 4.01 2.19 1ouwA1 GLY 112 HA3 -0.48 0.12 0.89 -0.51 4.01 4.02 1ouwA1 PRO 113 HA -0.26 0.12 0.36 -0.51 4.44 4.15 1ouwA1 PRO 113 HB2 -0.11 0.20 -0.18 -0.04 2.28 2.15 1ouwA1 PRO 113 HB3 -0.13 -0.03 -0.09 -0.04 2.02 1.73 1ouwA1 PRO 113 HG2 -0.11 0.05 0.06 -0.04 2.03 1.99 1ouwA1 PRO 113 HG3 -0.10 0.00 0.01 -0.04 2.03 1.90 1ouwA1 PRO 113 HD2 -0.13 0.10 0.32 -0.04 3.68 3.93 1ouwA1 PRO 113 HD3 -0.13 0.08 0.12 -0.04 3.65 3.68 1ouwA1 TYR 114 H -0.05 0.73 0.31 -0.55 8.29 8.73 1ouwA1 TYR 114 HA 0.14 0.09 0.83 -0.75 4.56 4.86 1ouwA1 TYR 114 HB2 0.06 0.02 0.24 -0.04 3.06 3.34 1ouwA1 TYR 114 HB3 0.14 -0.02 0.02 -0.04 2.98 3.08 1ouwA1 TYR 114 HD2 0.18 0.08 -0.01 -0.04 7.15 7.36 1ouwA1 TYR 114 HE2 0.23 0.02 -0.19 -0.04 6.85 6.87 1ouwA1 GLY 115 H 0.13 0.09 0.07 -0.55 8.43 8.17 1ouwA1 GLY 115 HA2 0.07 0.28 0.53 -0.51 4.01 4.38 1ouwA1 GLY 115 HA3 0.06 0.37 1.04 -0.51 4.01 4.97 1ouwA1 GLN 116 H -0.02 0.28 0.22 -0.55 8.47 8.41 1ouwA1 GLN 116 HA -0.04 0.10 0.44 -0.75 4.36 4.10 1ouwA1 GLN 116 HB2 -0.02 0.00 -0.07 -0.04 2.15 2.02 1ouwA1 GLN 116 HB3 -0.03 -0.00 -0.02 -0.04 2.02 1.92 1ouwA1 GLN 116 HG2 -0.04 -0.00 -0.02 -0.04 2.40 2.30 1ouwA1 GLN 116 HG3 -0.04 0.03 0.08 -0.04 2.39 2.42 1ouwA1 GLN 116 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1ouwA1 GLN 116 HE22 -0.04 0.07 -0.09 -0.04 7.69 7.58 1ouwA1 LYS 117 H -0.04 0.14 0.06 -0.55 8.42 8.03 1ouwA1 LYS 117 HA -0.04 0.10 0.43 -0.75 4.32 4.06 1ouwA1 LYS 117 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 1ouwA1 LYS 117 HB3 -0.03 -0.02 0.18 -0.04 1.79 1.88 1ouwA1 LYS 117 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.34 1ouwA1 LYS 117 HG3 -0.03 0.06 -0.19 -0.04 1.46 1.25 1ouwA1 LYS 117 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.52 1ouwA1 LYS 117 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1ouwA1 LYS 117 HE2 -0.07 0.04 -0.19 -0.04 2.99 2.73 1ouwA1 LYS 117 HE3 -0.10 -0.03 -0.16 -0.04 2.99 2.67 1ouwA1 VAL 118 H -0.02 0.56 0.09 -0.55 8.24 8.33 1ouwA1 VAL 118 HA 0.00 0.13 0.67 -0.75 4.13 4.18 1ouwA1 VAL 118 HB 0.02 -0.05 0.01 -0.04 2.12 2.05 1ouwA1 VAL 118 HG13 -0.00 -0.02 -0.30 -0.04 0.97 0.61 1ouwA1 VAL 118 HG23 0.01 0.03 -0.17 -0.04 0.95 0.77 1ouwA1 GLY 119 H 0.03 0.10 0.11 -0.55 8.43 8.13 1ouwA1 GLY 119 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 1ouwA1 GLY 119 HA3 0.07 0.21 0.55 -0.51 4.01 4.33 1ouwA1 THR 120 H 0.14 0.67 0.39 -0.55 8.28 8.93 1ouwA1 THR 120 HA 0.07 0.14 0.55 -0.75 4.39 4.41 1ouwA1 THR 120 HB 0.18 -0.03 0.24 -0.04 4.32 4.67 1ouwA1 THR 120 HG23 0.11 0.04 -0.03 -0.04 1.22 1.30 1ouwA1 PRO 121 HA 0.02 0.29 0.76 -0.51 4.44 5.00 1ouwA1 PRO 121 HB2 -0.07 0.01 -0.00 -0.04 2.28 2.18 1ouwA1 PRO 121 HB3 -0.05 0.01 0.08 -0.04 2.02 2.03 1ouwA1 PRO 121 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1ouwA1 PRO 121 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1ouwA1 PRO 121 HD2 0.05 0.04 0.26 -0.04 3.68 3.99 1ouwA1 PRO 121 HD3 0.03 0.23 0.28 -0.04 3.65 4.14 1ouwA1 PHE 122 H -0.24 0.62 0.39 -0.55 8.34 8.56 1ouwA1 PHE 122 HA -0.16 0.16 0.58 -0.75 4.62 4.45 1ouwA1 PHE 122 HB2 -0.55 -0.01 0.07 -0.04 3.15 2.62 1ouwA1 PHE 122 HB3 0.08 0.05 -0.08 -0.04 3.06 3.07 1ouwA1 PHE 122 HD2 -0.43 0.03 -0.33 -0.04 7.28 6.51 1ouwA1 PHE 122 HE2 -0.11 0.04 -0.26 -0.04 7.38 7.00 1ouwA1 PHE 122 HZ 0.01 0.05 -0.22 -0.04 7.32 7.12 1ouwA1 SER 123 H -0.38 0.29 0.17 -0.55 8.46 7.99 1ouwA1 SER 123 HA -0.55 0.10 0.77 -0.75 4.49 4.05 1ouwA1 SER 123 HB2 -0.28 -0.00 -0.03 -0.04 3.95 3.60 1ouwA1 SER 123 HB3 -0.19 -0.04 0.03 -0.04 3.93 3.69 1ouwA1 SER 124 H -0.37 0.64 0.32 -0.55 8.46 8.50 1ouwA1 SER 124 HA -0.05 0.07 0.70 -0.75 4.49 4.46 1ouwA1 SER 124 HB2 0.28 0.04 0.11 -0.04 3.95 4.33 1ouwA1 SER 124 HB3 0.05 -0.02 0.14 -0.04 3.93 4.06 1ouwA1 ALA 125 H 0.16 0.13 0.11 -0.55 8.40 8.25 1ouwA1 ALA 125 HA 0.03 0.12 0.77 -0.75 4.34 4.50 1ouwA1 ALA 125 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1ouwA1 ASN 126 H 0.01 0.16 0.04 -0.55 8.53 8.20 1ouwA1 ASN 126 HA 0.04 0.22 0.51 -0.75 4.76 4.77 1ouwA1 VAL 127 H 0.04 0.31 0.08 -0.55 8.24 8.11 1ouwA1 VAL 127 HA 0.02 0.16 0.57 -0.75 4.13 4.13 1ouwA1 ASN 130 HA -0.21 -0.12 0.26 -0.75 4.76 3.94 1ouwA1 ASN 130 HB2 -0.05 -0.08 -0.12 -0.04 2.88 2.59 1ouwA1 ASN 130 HB3 -0.00 -0.01 -0.73 -0.04 2.79 2.00 1ouwA1 ASN 130 HD21 0.05 -0.03 -0.28 -0.04 7.03 6.73 1ouwA1 ASN 130 HD22 0.05 0.08 -0.29 -0.04 7.74 7.53 1ouwA1 GLU 131 H -0.03 0.36 0.26 -0.55 8.60 8.64 1ouwA1 GLU 131 HA 0.19 0.28 1.02 -0.75 4.29 5.04 1ouwA1 GLU 131 HB2 -0.21 -0.04 -0.03 -0.04 2.09 1.77 1ouwA1 GLU 131 HB3 -0.08 0.06 0.15 -0.04 1.99 2.08 1ouwA1 GLU 131 HG2 0.00 -0.00 -0.47 -0.04 2.34 1.83 1ouwA1 GLU 131 HG3 0.15 0.08 0.04 -0.04 2.34 2.57 1ouwA1 ILE 132 H 0.12 0.54 0.14 -0.55 8.25 8.49 1ouwA1 ILE 132 HA -0.02 0.21 0.88 -0.75 4.18 4.50 1ouwA1 ILE 132 HB 0.05 -0.09 -0.04 -0.04 1.89 1.77 1ouwA1 ILE 132 HG12 0.03 0.01 -0.13 -0.04 1.49 1.36 1ouwA1 ILE 132 HG13 0.08 0.09 -0.32 -0.04 1.21 1.02 1ouwA1 ILE 132 HG23 -0.44 -0.01 -0.08 -0.04 0.93 0.36 1ouwA1 ILE 132 HD13 0.19 -0.04 -0.33 -0.04 0.88 0.66 1ouwA1 VAL 133 H -0.05 0.59 0.29 -0.55 8.24 8.53 1ouwA1 VAL 133 HA -0.04 0.14 0.77 -0.75 4.13 4.24 1ouwA1 VAL 133 HB -0.07 0.05 0.05 -0.04 2.12 2.12 1ouwA1 VAL 133 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1ouwA1 VAL 133 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.61 1ouwA1 GLY 134 H -0.21 0.28 0.22 -0.55 8.43 8.18 1ouwA1 GLY 134 HA2 -0.07 0.10 0.53 -0.51 4.01 4.07 1ouwA1 GLY 134 HA3 0.05 0.04 0.51 -0.51 4.01 4.10 1ouwA1 PHE 135 H 0.30 0.68 0.37 -0.55 8.34 9.14 1ouwA1 PHE 135 HA 0.00 0.22 1.01 -0.75 4.62 5.10 1ouwA1 PHE 135 HB2 -0.06 -0.05 0.05 -0.04 3.15 3.05 1ouwA1 PHE 135 HB3 0.27 0.06 0.14 -0.04 3.06 3.49 1ouwA1 PHE 135 HD2 -0.22 0.08 -0.03 -0.04 7.28 7.07 1ouwA1 PHE 135 HE2 0.16 -0.02 -0.11 -0.04 7.38 7.37 1ouwA1 PHE 135 HZ 0.33 -0.02 -0.08 -0.04 7.32 7.50 1ouwA1 LEU 136 H -0.17 0.51 0.22 -0.55 8.37 8.37 1ouwA1 LEU 136 HA -0.84 0.11 0.46 -0.75 4.35 3.33 1ouwA1 LEU 136 HB2 -0.38 0.15 0.25 -0.04 1.64 1.62 1ouwA1 LEU 136 HB3 -0.21 -0.02 -0.10 -0.04 1.64 1.26 1ouwA1 LEU 136 HG -0.32 -0.01 -0.33 -0.04 1.64 0.94 1ouwA1 LEU 136 HD13 -0.10 0.02 -0.14 -0.04 0.93 0.66 1ouwA1 LEU 136 HD23 -0.65 0.01 -0.42 -0.04 0.89 -0.21 1ouwA1 GLY 137 H -1.46 0.62 0.33 -0.55 8.43 7.38 1ouwA1 GLY 137 HA2 -0.44 -0.03 0.24 -0.51 4.01 3.27 1ouwA1 GLY 137 HA3 -0.79 0.26 0.37 -0.51 4.01 3.35 1ouwA1 ARG 138 H 0.08 0.36 0.28 -0.55 8.46 8.63 1ouwA1 ARG 138 HA 0.13 0.33 0.78 -0.75 4.34 4.83 1ouwA1 ARG 138 HB2 0.11 -0.09 -0.11 -0.04 1.90 1.76 1ouwA1 ARG 138 HB3 0.13 0.13 -0.11 -0.04 1.80 1.92 1ouwA1 ARG 138 HG2 0.12 -0.00 -0.26 -0.04 1.67 1.49 1ouwA1 ARG 138 HG3 0.01 -0.14 -0.42 -0.04 1.67 1.07 1ouwA1 ARG 138 HD2 0.01 -0.09 -0.15 -0.04 3.22 2.95 1ouwA1 ARG 138 HD3 0.02 0.12 -0.10 -0.04 3.22 3.22 1ouwA1 SER 139 H 0.31 0.65 0.41 -0.55 8.46 9.28 1ouwA1 SER 139 HA 0.24 -0.07 0.77 -0.75 4.49 4.68 1ouwA1 SER 139 HB2 0.06 0.08 0.19 -0.04 3.95 4.24 1ouwA1 SER 139 HB3 0.24 0.08 -0.13 -0.04 3.93 4.07 1ouwA1 GLY 140 H 0.10 0.56 0.17 -0.55 8.43 8.72 1ouwA1 GLY 140 HA2 0.08 0.21 0.60 -0.51 4.01 4.39 1ouwA1 GLY 140 HA3 0.05 -0.05 0.48 -0.51 4.01 3.99 1ouwA1 TYR 141 H 0.03 0.19 0.16 -0.55 8.29 8.12 1ouwA1 TYR 141 HA -0.29 -0.06 0.64 -0.75 4.56 4.09 1ouwA1 TYR 141 HB2 -0.56 0.02 0.14 -0.04 3.06 2.61 1ouwA1 TYR 141 HB3 -1.14 0.04 0.07 -0.04 2.98 1.91 1ouwA1 TYR 141 HD2 -0.11 -0.05 -0.11 -0.04 7.15 6.84 1ouwA1 TYR 141 HE2 -0.03 0.07 -0.04 -0.04 6.85 6.81 1ouwA1 TYR 142 H 0.01 -0.03 -0.08 -0.55 8.29 7.63 1ouwA1 TYR 142 HA 0.08 0.44 0.88 -0.75 4.56 5.20 1ouwA1 TYR 142 HB2 0.16 -0.04 -0.09 -0.04 3.06 3.05 1ouwA1 TYR 142 HB3 0.13 0.14 0.14 -0.04 2.98 3.35 1ouwA1 TYR 142 HD2 0.15 0.04 0.01 -0.04 7.15 7.30 1ouwA1 TYR 142 HE2 0.21 0.02 -0.05 -0.04 6.85 6.99 1ouwA1 VAL 143 H 0.23 0.30 0.10 -0.55 8.24 8.33 1ouwA1 VAL 143 HA 0.24 0.14 1.00 -0.75 4.13 4.75 1ouwA1 VAL 143 HB 0.15 -0.01 0.11 -0.04 2.12 2.33 1ouwA1 VAL 143 HG13 0.37 0.01 -0.13 -0.04 0.97 1.18 1ouwA1 VAL 143 HG23 0.03 0.02 -0.24 -0.04 0.95 0.71 1ouwA1 ASP 144 H 0.30 0.46 0.20 -0.55 8.40 8.81 1ouwA1 ASP 144 HA 0.29 0.10 0.63 -0.75 4.63 4.90 1ouwA1 ASP 144 HB2 0.18 0.11 -0.36 -0.04 2.71 2.59 1ouwA1 ASP 144 HB3 0.12 -0.06 -0.18 -0.04 2.70 2.54 1ouwA1 ALA 145 H 0.32 0.47 0.25 -0.55 8.40 8.90 1ouwA1 ALA 145 HA 0.05 0.21 0.62 -0.75 4.34 4.47 1ouwA1 ALA 145 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.23 1ouwA1 ILE 146 H 0.15 0.67 0.34 -0.55 8.25 8.86 1ouwA1 ILE 146 HA 0.07 0.25 0.80 -0.75 4.18 4.55 1ouwA1 ILE 146 HB 0.49 0.02 -0.09 -0.04 1.89 2.27 1ouwA1 ILE 146 HG12 0.51 -0.00 -0.10 -0.04 1.49 1.85 1ouwA1 ILE 146 HG13 0.51 0.10 0.18 -0.04 1.21 1.96 1ouwA1 ILE 146 HG23 0.34 -0.02 -0.09 -0.04 0.93 1.13 1ouwA1 ILE 146 HD13 0.45 -0.02 -0.06 -0.04 0.88 1.20 1ouwA1 GLY 147 H -0.07 0.81 0.44 -0.55 8.43 9.07 1ouwA1 GLY 147 HA2 0.11 0.05 0.67 -0.51 4.01 4.33 1ouwA1 GLY 147 HA3 -0.29 0.11 0.48 -0.51 4.01 3.80 1ouwA1 THR 148 H -0.15 0.56 0.32 -0.55 8.28 8.46 1ouwA1 THR 148 HA -0.15 0.25 1.16 -0.75 4.39 4.89 1ouwA1 THR 148 HB -0.06 0.13 0.03 -0.04 4.32 4.37 1ouwA1 THR 148 HG23 0.29 -0.02 -0.20 -0.04 1.22 1.25 1ouwA1 TYR 149 H -0.12 0.53 0.14 -0.55 8.29 8.29 1ouwA1 TYR 149 HA -0.06 0.36 0.75 -0.75 4.56 4.86 1ouwA1 TYR 149 HB2 -0.12 -0.10 -0.08 -0.04 3.06 2.72 1ouwA1 TYR 149 HB3 -0.07 0.03 -0.16 -0.04 2.98 2.74 1ouwA1 TYR 149 HD2 -0.06 0.04 -0.34 -0.04 7.15 6.75 1ouwA1 TYR 149 HE2 -0.00 0.02 -0.20 -0.04 6.85 6.63 1ouwA1 ASN 150 H 0.09 0.44 0.18 -0.55 8.53 8.69 1ouwA1 ASN 150 HA 0.02 0.34 0.97 -0.75 4.76 5.33 1ouwA1 ASN 150 HB2 0.04 0.01 -0.00 -0.04 2.88 2.88 1ouwA1 ASN 150 HB3 0.04 -0.01 -0.09 -0.04 2.79 2.68 1ouwA1 ASN 150 HD21 0.02 -0.12 -0.29 -0.04 7.03 6.60 1ouwA1 ASN 150 HD22 0.00 0.34 -0.21 -0.04 7.74 7.84 1ouwA1 ARG 151 H 0.01 0.61 0.35 -0.55 8.46 8.87 1ouwA1 ARG 151 HA 0.03 0.02 0.64 -0.75 4.34 4.28 1ouwA1 ARG 151 HB2 -0.00 0.02 -0.15 -0.04 1.90 1.72 1ouwA1 ARG 151 HB3 -0.02 0.03 0.01 -0.04 1.80 1.78 1ouwA1 ARG 151 HG2 0.01 0.21 -0.12 -0.04 1.67 1.73 1ouwA1 ARG 151 HG3 0.00 -0.06 0.05 -0.04 1.67 1.63 1ouwA1 ARG 151 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.07 1ouwA1 ARG 151 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.09 1ouwA1 HIS 152 H 0.12 0.11 0.07 -0.55 8.41 8.16 1ouwA1 HIS 152 HA 0.01 0.16 0.34 -0.75 4.63 4.38 1ouwA1 HIS 152 HB2 0.00 -0.02 0.12 -0.04 3.26 3.32 1ouwA1 HIS 152 HB3 -0.01 0.01 0.10 -0.04 3.20 3.26 1ouwA1 HIS 152 HD2 0.02 -0.03 0.03 -0.04 6.97 6.94 1ouwA1 HIS 152 HE1 0.02 -0.01 0.03 -0.04 7.75 7.74