============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 7 1.040 28.391 17.081 59.393 -99.200 -91.000 TRP6 7 1.020 27.726 19.004 60.588 -99.200 -91.000 PHE 15 1.000 29.295 14.050 72.385 -99.200 -91.000 TYR 21 0.840 24.335 33.845 79.501 -99.200 -91.000 PHE 29 1.000 42.678 16.487 75.952 -99.200 -91.000 PHE 41 1.000 28.483 23.537 79.511 -99.200 -91.000 TYR 43 0.840 22.259 24.346 82.220 -99.200 -91.000 TYR 44 0.840 19.298 28.046 82.434 -99.200 -91.000 HIS 51 0.900 37.624 14.200 77.488 -99.200 -91.000 PHE 52 1.000 30.622 16.178 75.439 -99.200 -91.000 HIS 60 0.900 45.821 20.261 69.613 -99.200 -91.000 TYR 69 0.840 29.321 35.947 71.128 -99.200 -91.000 PHE 77 1.000 31.969 12.202 57.640 -99.200 -91.000 TYR 80 0.840 43.357 5.936 63.746 -99.200 -91.000 HIS 81 0.900 44.628 1.470 62.196 -99.200 -91.000 PHE 91 1.000 35.035 23.526 67.253 -99.200 -91.000 TYR 98 0.840 41.365 29.468 68.154 -99.200 -91.000 PHE 101 1.000 43.154 22.340 66.884 -99.200 -91.000 PHE 109 1.000 32.654 17.876 60.065 -99.200 -91.000 PHE 121 1.000 30.722 21.885 70.766 -99.200 -91.000 PHE 122 1.000 23.770 17.036 67.832 -99.200 -91.000 PHE 128 1.000 40.665 6.464 68.784 -99.200 -91.000 TYR 135 0.840 21.906 21.224 71.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1vA1 ALA 4 HA 0.01 -0.04 0.18 -0.75 4.34 3.74 1x1vA1 ALA 4 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1x1vA1 ILE 5 H 0.06 0.24 0.08 -0.55 8.25 8.08 1x1vA1 ILE 5 HA -0.04 0.15 0.91 -0.75 4.18 4.45 1x1vA1 ILE 5 HB 0.03 0.14 0.21 -0.04 1.89 2.23 1x1vA1 ILE 5 HG12 -0.00 0.02 0.00 -0.04 1.49 1.47 1x1vA1 ILE 5 HG13 0.01 -0.03 -0.46 -0.04 1.21 0.69 1x1vA1 ILE 5 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1x1vA1 ILE 5 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 1x1vA1 LYS 6 H -0.13 0.26 0.06 -0.55 8.42 8.06 1x1vA1 LYS 6 HA -0.23 0.23 0.97 -0.75 4.32 4.53 1x1vA1 LYS 6 HB2 -0.40 0.01 0.00 -0.04 1.87 1.44 1x1vA1 LYS 6 HB3 -0.80 0.00 -0.17 -0.04 1.79 0.77 1x1vA1 LYS 6 HG2 -1.49 -0.02 -0.20 -0.04 1.46 -0.29 1x1vA1 LYS 6 HG3 -0.42 -0.01 -0.35 -0.04 1.46 0.64 1x1vA1 LYS 6 HD2 -0.35 0.02 -0.13 -0.04 1.69 1.19 1x1vA1 LYS 6 HD3 -0.45 0.01 -0.11 -0.04 1.68 1.09 1x1vA1 LYS 6 HE2 -1.58 0.02 -0.16 -0.04 2.99 1.23 1x1vA1 LYS 6 HE3 -1.51 -0.05 -0.17 -0.04 2.99 1.21 1x1vA1 VAL 7 H 0.09 0.67 0.28 -0.55 8.24 8.73 1x1vA1 VAL 7 HA -0.09 0.12 0.85 -0.75 4.13 4.26 1x1vA1 VAL 7 HB 0.07 0.05 -0.07 -0.04 2.12 2.14 1x1vA1 VAL 7 HG13 0.28 -0.02 -0.13 -0.04 0.97 1.06 1x1vA1 VAL 7 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1x1vA1 GLY 8 H -0.42 0.18 0.11 -0.55 8.43 7.76 1x1vA1 GLY 8 HA2 -1.69 0.08 0.24 -0.51 4.01 2.14 1x1vA1 GLY 8 HA3 -2.05 0.04 0.39 -0.51 4.01 1.88 1x1vA1 ALA 9 H -0.75 0.07 0.23 -0.55 8.40 7.40 1x1vA1 ALA 9 HA -0.49 -0.04 -0.15 -0.75 4.34 2.91 1x1vA1 ALA 9 HB3 -0.26 0.06 -0.09 -0.04 1.41 1.08 1x1vA1 TRP 10 H -0.24 0.70 0.29 -0.55 7.97 8.17 1x1vA1 TRP 10 HA -0.64 0.15 0.75 -0.75 4.62 4.12 1x1vA1 TRP 10 HB2 -1.32 0.03 0.15 -0.04 3.23 2.05 1x1vA1 TRP 10 HB3 -1.24 0.01 -0.02 -0.04 3.23 1.95 1x1vA1 TRP 10 HD1 -0.19 0.04 0.03 -0.04 7.22 7.06 1x1vA1 TRP 10 HE1 0.02 0.02 0.01 -0.04 10.20 10.21 1x1vA1 TRP 10 HE3 -0.35 0.17 0.08 -0.04 7.59 7.44 1x1vA1 TRP 10 HZ2 0.03 0.04 -0.03 -0.04 7.44 7.44 1x1vA1 TRP 10 HZ3 -0.01 0.01 -0.11 -0.04 7.13 6.98 1x1vA1 TRP 10 HH2 0.03 0.02 -0.16 -0.04 7.19 7.04 1x1vA1 GLY 11 H -0.84 0.28 0.10 -0.55 8.43 7.43 1x1vA1 GLY 11 HA2 -0.24 -0.05 0.22 -0.51 4.01 3.43 1x1vA1 GLY 11 HA3 -0.16 0.24 0.87 -0.51 4.01 4.45 1x1vA1 GLY 12 H -0.02 0.70 0.15 -0.55 8.43 8.71 1x1vA1 GLY 12 HA2 -0.02 0.13 0.76 -0.51 4.01 4.36 1x1vA1 GLY 12 HA3 0.03 -0.00 0.37 -0.51 4.01 3.91 1x1vA1 ASN 13 H 0.01 0.05 0.15 -0.55 8.53 8.19 1x1vA1 ASN 13 HA -0.03 0.21 0.57 -0.75 4.76 4.76 1x1vA1 ASN 13 HB2 0.00 -0.04 0.01 -0.04 2.88 2.81 1x1vA1 ASN 13 HB3 -0.01 0.04 0.10 -0.04 2.79 2.87 1x1vA1 ASN 13 HD21 -0.00 0.03 0.00 -0.04 7.03 7.01 1x1vA1 ASN 13 HD22 0.01 -0.03 0.03 -0.04 7.74 7.72 1x1vA1 GLY 14 H 0.03 -0.07 -0.13 -0.55 8.43 7.71 1x1vA1 GLY 14 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 1x1vA1 GLY 14 HA3 0.05 -0.07 0.30 -0.51 4.01 3.78 1x1vA1 GLY 15 H 0.04 0.00 0.09 -0.55 8.43 8.02 1x1vA1 GLY 15 HA2 0.04 -0.03 0.29 -0.51 4.01 3.80 1x1vA1 GLY 15 HA3 0.06 -0.01 0.15 -0.51 4.01 3.70 1x1vA1 SER 16 H 0.08 0.54 0.35 -0.55 8.46 8.88 1x1vA1 SER 16 HA 0.03 0.20 0.92 -0.75 4.49 4.88 1x1vA1 SER 16 HB2 0.05 -0.02 0.16 -0.04 3.95 4.11 1x1vA1 SER 16 HB3 0.04 -0.03 0.03 -0.04 3.93 3.92 1x1vA1 ALA 17 H 0.02 0.08 0.19 -0.55 8.40 8.14 1x1vA1 ALA 17 HA -0.07 0.23 0.60 -0.75 4.34 4.34 1x1vA1 ALA 17 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 1x1vA1 PHE 18 H -0.38 0.72 0.36 -0.55 8.34 8.49 1x1vA1 PHE 18 HA 0.03 0.16 0.41 -0.75 4.62 4.46 1x1vA1 PHE 18 HB2 -0.07 -0.03 0.04 -0.04 3.15 3.04 1x1vA1 PHE 18 HB3 0.04 0.09 -0.02 -0.04 3.06 3.12 1x1vA1 PHE 18 HD2 -0.52 0.01 -0.40 -0.04 7.28 6.33 1x1vA1 PHE 18 HE2 -0.30 0.13 -0.36 -0.04 7.38 6.81 1x1vA1 PHE 18 HZ -0.18 0.09 -0.12 -0.04 7.32 7.07 1x1vA1 ASP 19 H 0.25 0.25 -0.04 -0.55 8.40 8.32 1x1vA1 ASP 19 HA 0.19 0.06 0.68 -0.75 4.63 4.80 1x1vA1 ASP 19 HB2 0.04 0.14 -0.17 -0.04 2.71 2.68 1x1vA1 ASP 19 HB3 0.09 0.02 0.02 -0.04 2.70 2.79 1x1vA1 MET 20 H 0.27 0.50 0.25 -0.55 8.47 8.94 1x1vA1 MET 20 HA 0.20 0.15 0.76 -0.75 4.52 4.87 1x1vA1 MET 20 HB2 0.05 0.03 0.10 -0.04 2.15 2.28 1x1vA1 MET 20 HB3 0.56 -0.08 0.05 -0.04 2.03 2.52 1x1vA1 MET 20 HG2 0.39 -0.01 0.13 -0.04 2.63 3.10 1x1vA1 MET 20 HG3 0.09 0.26 0.05 -0.04 2.56 2.92 1x1vA1 MET 20 HE3 -1.01 0.03 -0.08 -0.04 2.10 1.00 1x1vA1 GLY 21 H 0.12 -0.03 -0.16 -0.55 8.43 7.81 1x1vA1 GLY 21 HA2 -0.63 -0.02 0.23 -0.51 4.01 3.08 1x1vA1 GLY 21 HA3 -0.19 0.14 0.43 -0.51 4.01 3.89 1x1vA1 PRO 22 HA -0.29 0.08 0.36 -0.51 4.44 4.08 1x1vA1 PRO 22 HB2 -0.05 0.11 -0.06 -0.04 2.28 2.25 1x1vA1 PRO 22 HB3 -0.20 -0.04 -0.03 -0.04 2.02 1.72 1x1vA1 PRO 22 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1x1vA1 PRO 22 HG3 -0.08 0.06 0.02 -0.04 2.03 1.99 1x1vA1 PRO 22 HD2 -0.16 0.11 0.18 -0.04 3.68 3.77 1x1vA1 PRO 22 HD3 -0.70 0.08 0.11 -0.04 3.65 3.11 1x1vA1 ALA 23 H -0.06 0.65 0.31 -0.55 8.40 8.76 1x1vA1 ALA 23 HA 0.29 0.14 0.88 -0.75 4.34 4.89 1x1vA1 ALA 23 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1x1vA1 TYR 24 H 0.30 0.45 0.30 -0.55 8.29 8.79 1x1vA1 TYR 24 HA -0.03 0.11 0.73 -0.75 4.56 4.62 1x1vA1 TYR 24 HB2 -0.17 -0.10 0.09 -0.04 3.06 2.84 1x1vA1 TYR 24 HB3 0.01 -0.04 0.03 -0.04 2.98 2.94 1x1vA1 TYR 24 HD2 -0.05 -0.00 -0.03 -0.04 7.15 7.03 1x1vA1 TYR 24 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.77 1x1vA1 ARG 25 H 0.22 0.20 0.18 -0.55 8.46 8.51 1x1vA1 ARG 25 HA -0.01 0.18 0.63 -0.75 4.34 4.39 1x1vA1 ARG 25 HB2 -0.05 -0.07 -0.16 -0.04 1.90 1.58 1x1vA1 ARG 25 HB3 0.08 -0.08 -0.03 -0.04 1.80 1.73 1x1vA1 ARG 25 HG2 0.01 0.05 0.14 -0.04 1.67 1.82 1x1vA1 ARG 25 HG3 -0.08 0.00 0.05 -0.04 1.67 1.60 1x1vA1 ARG 25 HD2 0.03 -0.14 -0.08 -0.04 3.22 2.99 1x1vA1 ARG 25 HD3 -0.02 0.20 0.00 -0.04 3.22 3.36 1x1vA1 ILE 26 H 0.08 0.21 0.12 -0.55 8.25 8.11 1x1vA1 ILE 26 HA 0.19 0.07 0.81 -0.75 4.18 4.50 1x1vA1 ILE 26 HB 0.07 0.00 0.13 -0.04 1.89 2.05 1x1vA1 ILE 26 HG12 0.06 0.02 -0.02 -0.04 1.49 1.51 1x1vA1 ILE 26 HG13 0.07 0.01 -0.10 -0.04 1.21 1.15 1x1vA1 ILE 26 HG23 0.09 -0.01 -0.18 -0.04 0.93 0.79 1x1vA1 ILE 26 HD13 0.10 0.00 -0.23 -0.04 0.88 0.71 1x1vA1 ILE 27 H 0.14 0.63 0.56 -0.55 8.25 9.03 1x1vA1 ILE 27 HA 0.03 0.20 0.86 -0.75 4.18 4.52 1x1vA1 ILE 27 HB 0.05 0.07 -0.07 -0.04 1.89 1.90 1x1vA1 ILE 27 HG12 0.04 0.04 -0.05 -0.04 1.49 1.48 1x1vA1 ILE 27 HG13 0.08 -0.03 -0.17 -0.04 1.21 1.05 1x1vA1 ILE 27 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1x1vA1 ILE 27 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.67 1x1vA1 SER 28 H 0.05 0.43 0.36 -0.55 8.46 8.75 1x1vA1 SER 28 HA -0.05 0.20 0.79 -0.75 4.49 4.67 1x1vA1 SER 28 HB2 -0.06 0.09 0.03 -0.04 3.95 3.97 1x1vA1 SER 28 HB3 -0.03 0.05 -0.22 -0.04 3.93 3.69 1x1vA1 VAL 29 H -0.13 0.69 0.36 -0.55 8.24 8.61 1x1vA1 VAL 29 HA -0.11 0.29 1.06 -0.75 4.13 4.62 1x1vA1 VAL 29 HB -0.31 -0.04 0.14 -0.04 2.12 1.86 1x1vA1 VAL 29 HG13 -0.36 0.00 -0.13 -0.04 0.97 0.44 1x1vA1 VAL 29 HG23 -0.13 -0.01 -0.16 -0.04 0.95 0.61 1x1vA1 LYS 30 H -0.09 0.69 0.29 -0.55 8.42 8.76 1x1vA1 LYS 30 HA -0.18 0.29 0.93 -0.75 4.32 4.60 1x1vA1 LYS 30 HB2 -0.08 -0.03 -0.13 -0.04 1.87 1.59 1x1vA1 LYS 30 HB3 0.01 -0.10 0.16 -0.04 1.79 1.81 1x1vA1 LYS 30 HG2 -0.56 0.04 -0.31 -0.04 1.46 0.58 1x1vA1 LYS 30 HG3 -0.30 -0.03 -0.28 -0.04 1.46 0.81 1x1vA1 LYS 30 HD2 0.10 -0.01 -0.10 -0.04 1.69 1.63 1x1vA1 LYS 30 HD3 -0.26 0.04 -0.13 -0.04 1.68 1.29 1x1vA1 LYS 30 HE2 -0.12 -0.01 -0.13 -0.04 2.99 2.69 1x1vA1 LYS 30 HE3 -0.05 -0.03 -0.13 -0.04 2.99 2.73 1x1vA1 ILE 31 H -0.22 0.55 0.26 -0.55 8.25 8.30 1x1vA1 ILE 31 HA 0.04 0.27 0.99 -0.75 4.18 4.73 1x1vA1 ILE 31 HB -0.37 -0.03 0.19 -0.04 1.89 1.64 1x1vA1 ILE 31 HG12 0.32 0.01 -0.07 -0.04 1.49 1.71 1x1vA1 ILE 31 HG13 0.10 -0.03 -0.12 -0.04 1.21 1.12 1x1vA1 ILE 31 HG23 0.12 0.02 -0.16 -0.04 0.93 0.87 1x1vA1 ILE 31 HD13 0.11 0.00 -0.07 -0.04 0.88 0.88 1x1vA1 PHE 32 H 0.33 0.65 0.26 -0.55 8.34 9.02 1x1vA1 PHE 32 HA 0.07 0.27 0.69 -0.75 4.62 4.90 1x1vA1 PHE 32 HB2 0.10 -0.05 0.14 -0.04 3.15 3.30 1x1vA1 PHE 32 HB3 0.08 0.34 -0.01 -0.04 3.06 3.44 1x1vA1 PHE 32 HD2 0.05 0.09 -0.31 -0.04 7.28 7.06 1x1vA1 PHE 32 HE2 0.02 -0.07 -0.14 -0.04 7.38 7.16 1x1vA1 PHE 32 HZ -0.02 -0.07 -0.12 -0.04 7.32 7.07 1x1vA1 SER 33 H 0.23 0.60 0.33 -0.55 8.46 9.07 1x1vA1 SER 33 HA 0.12 0.05 0.81 -0.75 4.49 4.72 1x1vA1 SER 33 HB2 0.06 0.07 -0.17 -0.04 3.95 3.87 1x1vA1 SER 33 HB3 0.10 0.02 -0.34 -0.04 3.93 3.67 1x1vA1 GLY 34 H 0.02 0.50 0.17 -0.55 8.43 8.57 1x1vA1 GLY 34 HA2 0.08 0.19 0.76 -0.51 4.01 4.53 1x1vA1 GLY 34 HA3 0.04 -0.05 0.50 -0.51 4.01 4.00 1x1vA1 ASP 35 H -0.04 0.15 0.19 -0.55 8.40 8.15 1x1vA1 ASP 35 HA -0.05 0.11 0.76 -0.75 4.63 4.70 1x1vA1 ASP 35 HB2 -0.05 0.05 0.06 -0.04 2.71 2.72 1x1vA1 ASP 35 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 1x1vA1 VAL 36 H -0.24 -0.00 -0.03 -0.55 8.24 7.42 1x1vA1 VAL 36 HA -0.24 0.31 0.79 -0.75 4.13 4.23 1x1vA1 VAL 36 HB -1.03 -0.13 -0.07 -0.04 2.12 0.85 1x1vA1 VAL 36 HG13 -0.55 0.03 -0.23 -0.04 0.97 0.18 1x1vA1 VAL 36 HG23 -0.63 0.02 -0.03 -0.04 0.95 0.26 1x1vA1 VAL 37 H -0.06 0.60 0.23 -0.55 8.24 8.46 1x1vA1 VAL 37 HA 0.07 0.08 0.84 -0.75 4.13 4.37 1x1vA1 VAL 37 HB 0.09 0.07 0.19 -0.04 2.12 2.43 1x1vA1 VAL 37 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.89 1x1vA1 VAL 37 HG23 0.07 -0.01 -0.33 -0.04 0.95 0.64 1x1vA1 ASP 38 H 0.15 0.38 0.24 -0.55 8.40 8.62 1x1vA1 ASP 38 HA 0.38 -0.10 0.52 -0.75 4.63 4.67 1x1vA1 ASP 38 HB2 0.23 0.05 -0.10 -0.04 2.71 2.85 1x1vA1 ASP 38 HB3 0.22 0.36 -0.05 -0.04 2.70 3.18 1x1vA1 ALA 39 H 0.20 0.34 0.26 -0.55 8.40 8.65 1x1vA1 ALA 39 HA -0.01 0.10 0.75 -0.75 4.34 4.43 1x1vA1 ALA 39 HB3 -0.19 0.10 -0.22 -0.04 1.41 1.06 1x1vA1 VAL 40 H -0.26 0.54 0.31 -0.55 8.24 8.28 1x1vA1 VAL 40 HA 0.03 0.36 0.98 -0.75 4.13 4.75 1x1vA1 VAL 40 HB -0.06 -0.05 0.09 -0.04 2.12 2.05 1x1vA1 VAL 40 HG13 -0.23 -0.06 -0.28 -0.04 0.97 0.36 1x1vA1 VAL 40 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.80 1x1vA1 ASP 41 H 0.05 0.65 0.31 -0.55 8.40 8.87 1x1vA1 ASP 41 HA -0.17 -0.07 0.92 -0.75 4.63 4.56 1x1vA1 ASP 41 HB2 0.10 -0.00 0.14 -0.04 2.71 2.91 1x1vA1 ASP 41 HB3 0.03 -0.01 -0.06 -0.04 2.70 2.62 1x1vA1 VAL 42 H -0.14 0.02 0.19 -0.55 8.24 7.76 1x1vA1 VAL 42 HA 0.02 0.38 1.04 -0.75 4.13 4.81 1x1vA1 VAL 42 HB 0.18 -0.05 0.11 -0.04 2.12 2.32 1x1vA1 VAL 42 HG13 0.27 0.02 -0.09 -0.04 0.97 1.13 1x1vA1 VAL 42 HG23 -0.14 -0.00 -0.16 -0.04 0.95 0.62 1x1vA1 THR 43 H 0.09 0.50 0.30 -0.55 8.28 8.62 1x1vA1 THR 43 HA 0.04 0.43 1.22 -0.75 4.39 5.33 1x1vA1 THR 43 HB -0.04 0.11 0.12 -0.04 4.32 4.47 1x1vA1 THR 43 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.04 1x1vA1 PHE 44 H -0.33 0.65 0.43 -0.55 8.34 8.55 1x1vA1 PHE 44 HA 0.06 0.03 1.00 -0.75 4.62 4.96 1x1vA1 PHE 44 HB2 0.11 0.14 0.13 -0.04 3.15 3.48 1x1vA1 PHE 44 HB3 0.10 -0.07 -0.15 -0.04 3.06 2.89 1x1vA1 PHE 44 HD2 0.11 -0.01 -0.37 -0.04 7.28 6.97 1x1vA1 PHE 44 HE2 -0.01 0.00 -0.14 -0.04 7.38 7.19 1x1vA1 PHE 44 HZ -0.01 0.03 -0.11 -0.04 7.32 7.20 1x1vA1 THR 45 H 0.25 0.44 0.38 -0.55 8.28 8.79 1x1vA1 THR 45 HA 0.06 0.41 1.25 -0.75 4.39 5.35 1x1vA1 THR 45 HB 0.10 -0.05 0.05 -0.04 4.32 4.38 1x1vA1 THR 45 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 1x1vA1 TYR 46 H 0.15 0.61 0.19 -0.55 8.29 8.69 1x1vA1 TYR 46 HA 0.09 -0.01 0.75 -0.75 4.56 4.64 1x1vA1 TYR 46 HB2 0.40 0.09 -0.23 -0.04 3.06 3.28 1x1vA1 TYR 46 HB3 0.13 0.02 0.00 -0.04 2.98 3.09 1x1vA1 TYR 46 HD2 0.23 0.02 0.02 -0.04 7.15 7.38 1x1vA1 TYR 46 HE2 0.17 0.03 -0.02 -0.04 6.85 6.98 1x1vA1 TYR 47 H -0.55 0.15 0.13 -0.55 8.29 7.46 1x1vA1 TYR 47 HA -0.21 0.03 0.36 -0.75 4.56 3.99 1x1vA1 TYR 47 HB2 -0.35 0.12 -0.13 -0.04 3.06 2.65 1x1vA1 TYR 47 HB3 -0.18 0.03 0.17 -0.04 2.98 2.96 1x1vA1 TYR 47 HD2 -1.12 -0.00 -0.06 -0.04 7.15 5.93 1x1vA1 TYR 47 HE2 -0.23 0.05 -0.01 -0.04 6.85 6.62 1x1vA1 GLY 48 H -0.12 0.02 -0.10 -0.55 8.43 7.68 1x1vA1 GLY 48 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.71 1x1vA1 GLY 48 HA3 -0.01 0.15 0.52 -0.51 4.01 4.15 1x1vA1 LYS 49 H 0.06 0.23 -0.41 -0.55 8.42 7.74 1x1vA1 LYS 49 HA 0.02 0.16 0.90 -0.75 4.32 4.65 1x1vA1 LYS 49 HB2 0.13 0.13 0.02 -0.04 1.87 2.11 1x1vA1 LYS 49 HB3 0.03 0.06 0.01 -0.04 1.79 1.85 1x1vA1 LYS 49 HG2 0.04 0.00 -0.11 -0.04 1.46 1.35 1x1vA1 LYS 49 HG3 0.07 0.10 -0.20 -0.04 1.46 1.39 1x1vA1 LYS 49 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1x1vA1 LYS 49 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1x1vA1 LYS 49 HE2 0.15 0.09 0.01 -0.04 2.99 3.20 1x1vA1 LYS 49 HE3 0.22 0.00 -0.02 -0.04 2.99 3.15 1x1vA1 THR 50 H -0.02 0.17 0.20 -0.55 8.28 8.09 1x1vA1 THR 50 HA -0.08 0.27 1.09 -0.75 4.39 4.92 1x1vA1 THR 50 HB -0.06 0.02 0.04 -0.04 4.32 4.28 1x1vA1 THR 50 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1x1vA1 GLU 51 H -0.42 0.66 0.41 -0.55 8.60 8.71 1x1vA1 GLU 51 HA -0.21 0.15 0.88 -0.75 4.29 4.36 1x1vA1 GLU 51 HB2 -1.43 -0.01 -0.02 -0.04 2.09 0.58 1x1vA1 GLU 51 HB3 -0.37 0.05 0.00 -0.04 1.99 1.63 1x1vA1 GLU 51 HG2 -0.16 -0.10 -0.57 -0.04 2.34 1.47 1x1vA1 GLU 51 HG3 -0.17 0.02 -0.14 -0.04 2.34 2.01 1x1vA1 THR 52 H -0.14 0.30 0.24 -0.55 8.28 8.13 1x1vA1 THR 52 HA -0.05 0.34 0.96 -0.75 4.39 4.89 1x1vA1 THR 52 HB -0.04 -0.05 -0.05 -0.04 4.32 4.14 1x1vA1 THR 52 HG23 -0.06 -0.02 -0.16 -0.04 1.22 0.94 1x1vA1 ARG 53 H -0.05 0.13 0.23 -0.55 8.46 8.21 1x1vA1 ARG 53 HA -0.07 0.27 1.01 -0.75 4.34 4.78 1x1vA1 ARG 53 HB2 -0.32 -0.08 0.14 -0.04 1.90 1.60 1x1vA1 ARG 53 HB3 -0.66 0.05 -0.07 -0.04 1.80 1.07 1x1vA1 ARG 53 HG2 0.33 -0.03 -0.22 -0.04 1.67 1.71 1x1vA1 ARG 53 HG3 0.35 -0.03 -0.04 -0.04 1.67 1.91 1x1vA1 ARG 53 HD2 0.20 0.02 -0.03 -0.04 3.22 3.37 1x1vA1 ARG 53 HD3 0.11 0.02 0.02 -0.04 3.22 3.32 1x1vA1 HIS 54 H -0.38 -0.20 0.23 -0.55 8.41 7.51 1x1vA1 HIS 54 HA -0.37 0.16 0.62 -0.75 4.63 4.28 1x1vA1 HIS 54 HB2 -0.16 -0.10 0.02 -0.04 3.26 2.98 1x1vA1 HIS 54 HB3 -0.18 0.08 0.18 -0.04 3.20 3.24 1x1vA1 HIS 54 HD2 -0.13 -0.16 -0.52 -0.04 6.97 6.12 1x1vA1 HIS 54 HE1 -0.51 0.07 -0.21 -0.04 7.75 7.06 1x1vA1 PHE 55 H -0.73 0.65 0.27 -0.55 8.34 7.98 1x1vA1 PHE 55 HA -0.32 0.09 0.69 -0.75 4.62 4.33 1x1vA1 PHE 55 HB2 -0.69 -0.02 0.12 -0.04 3.15 2.52 1x1vA1 PHE 55 HB3 -1.28 0.02 -0.06 -0.04 3.06 1.70 1x1vA1 PHE 55 HD2 -0.44 0.07 -0.08 -0.04 7.28 6.78 1x1vA1 PHE 55 HE2 0.01 0.01 -0.11 -0.04 7.38 7.24 1x1vA1 PHE 55 HZ 0.11 0.02 -0.08 -0.04 7.32 7.33 1x1vA1 GLY 56 H 0.03 0.09 0.03 -0.55 8.43 8.03 1x1vA1 GLY 56 HA2 0.06 -0.13 0.17 -0.51 4.01 3.61 1x1vA1 GLY 56 HA3 0.03 0.08 0.11 -0.51 4.01 3.71 1x1vA1 GLY 57 H 0.11 -0.15 -0.02 -0.55 8.43 7.82 1x1vA1 GLY 57 HA2 0.00 -0.18 0.34 -0.51 4.01 3.66 1x1vA1 GLY 57 HA3 0.00 0.16 0.23 -0.51 4.01 3.89 1x1vA1 SER 58 HA -0.25 0.02 0.24 -0.75 4.49 3.75 1x1vA1 SER 58 HB2 -0.06 -0.07 0.18 -0.04 3.95 3.96 1x1vA1 SER 58 HB3 -0.10 0.00 0.10 -0.04 3.93 3.89 1x1vA1 GLY 59 HA2 0.10 -0.28 0.28 -0.51 4.01 3.61 1x1vA1 GLY 59 HA3 0.15 -0.12 -0.89 -0.51 4.01 2.65 1x1vA1 GLY 60 H 0.13 -0.05 0.07 -0.55 8.43 8.03 1x1vA1 GLY 60 HA2 0.14 -0.09 0.15 -0.51 4.01 3.69 1x1vA1 GLY 60 HA3 0.21 0.01 -0.01 -0.51 4.01 3.71 1x1vA1 THR 61 H 0.14 0.57 0.29 -0.55 8.28 8.74 1x1vA1 THR 61 HA 0.02 0.16 0.85 -0.75 4.39 4.67 1x1vA1 THR 61 HB 0.01 0.04 0.22 -0.04 4.32 4.55 1x1vA1 THR 61 HG23 -0.18 0.03 0.03 -0.04 1.22 1.05 1x1vA1 PRO 62 HA -0.89 0.18 0.51 -0.51 4.44 3.73 1x1vA1 PRO 62 HB2 -0.52 -0.05 -0.11 -0.04 2.28 1.55 1x1vA1 PRO 62 HB3 -1.24 0.05 -0.03 -0.04 2.02 0.76 1x1vA1 PRO 62 HG2 -0.26 -0.01 0.10 -0.04 2.03 1.81 1x1vA1 PRO 62 HG3 -0.15 0.03 0.05 -0.04 2.03 1.92 1x1vA1 PRO 62 HD2 -0.16 0.05 0.25 -0.04 3.68 3.77 1x1vA1 PRO 62 HD3 -0.02 0.23 0.20 -0.04 3.65 4.01 1x1vA1 HIS 63 H -0.37 0.51 0.19 -0.55 8.41 8.20 1x1vA1 HIS 63 HA -0.26 0.10 0.76 -0.75 4.63 4.47 1x1vA1 HIS 63 HB2 -1.17 -0.06 0.25 -0.04 3.26 2.24 1x1vA1 HIS 63 HB3 -0.67 -0.03 0.06 -0.04 3.20 2.52 1x1vA1 HIS 63 HD2 0.07 -0.04 0.01 -0.04 6.97 6.96 1x1vA1 HIS 63 HE1 -0.02 0.04 0.10 -0.04 7.75 7.82 1x1vA1 GLU 64 H -0.15 0.18 0.05 -0.55 8.60 8.14 1x1vA1 GLU 64 HA -0.17 0.16 0.71 -0.75 4.29 4.23 1x1vA1 GLU 64 HB2 -0.13 -0.01 -0.02 -0.04 2.09 1.89 1x1vA1 GLU 64 HB3 -0.08 -0.01 0.04 -0.04 1.99 1.90 1x1vA1 GLU 64 HG2 -0.08 0.02 -0.31 -0.04 2.34 1.92 1x1vA1 GLU 64 HG3 -0.10 -0.01 -0.17 -0.04 2.34 2.02 1x1vA1 ILE 65 H -0.19 0.95 0.46 -0.55 8.25 8.93 1x1vA1 ILE 65 HA -0.38 0.12 0.84 -0.75 4.18 4.01 1x1vA1 ILE 65 HB -0.31 -0.07 0.23 -0.04 1.89 1.69 1x1vA1 ILE 65 HG12 -0.82 0.00 -0.05 -0.04 1.49 0.58 1x1vA1 ILE 65 HG13 -0.21 0.07 -0.08 -0.04 1.21 0.95 1x1vA1 ILE 65 HG23 -0.79 -0.01 -0.17 -0.04 0.93 -0.07 1x1vA1 ILE 65 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1x1vA1 VAL 66 H -0.10 0.23 0.06 -0.55 8.24 7.88 1x1vA1 VAL 66 HA -0.06 0.23 1.07 -0.75 4.13 4.61 1x1vA1 VAL 66 HB -0.01 -0.04 0.06 -0.04 2.12 2.08 1x1vA1 VAL 66 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1x1vA1 VAL 66 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.64 1x1vA1 LEU 67 H -0.04 0.69 0.21 -0.55 8.37 8.68 1x1vA1 LEU 67 HA -0.03 -0.07 0.61 -0.75 4.35 4.11 1x1vA1 LEU 67 HB2 -0.04 0.20 0.14 -0.04 1.64 1.90 1x1vA1 LEU 67 HB3 -0.08 0.14 -0.03 -0.04 1.64 1.63 1x1vA1 LEU 67 HG -0.06 -0.05 -0.29 -0.04 1.64 1.20 1x1vA1 LEU 67 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 1x1vA1 LEU 67 HD23 -0.03 -0.03 -0.29 -0.04 0.89 0.50 1x1vA1 GLN 68 H -0.03 0.03 0.14 -0.55 8.47 8.06 1x1vA1 GLN 68 HA -0.03 0.16 0.50 -0.75 4.36 4.24 1x1vA1 GLN 68 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 1x1vA1 GLN 68 HB3 -0.02 -0.20 0.19 -0.04 2.02 1.94 1x1vA1 GLN 68 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.39 1x1vA1 GLN 68 HG3 0.01 0.08 0.03 -0.04 2.39 2.46 1x1vA1 GLN 68 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1x1vA1 GLN 68 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1x1vA1 GLU 69 H -0.04 0.09 0.12 -0.55 8.60 8.23 1x1vA1 GLU 69 HA -0.05 0.10 0.31 -0.75 4.29 3.90 1x1vA1 GLU 69 HB2 -0.02 0.00 0.17 -0.04 2.09 2.20 1x1vA1 GLU 69 HB3 -0.03 -0.12 0.18 -0.04 1.99 1.99 1x1vA1 GLU 69 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1x1vA1 GLU 69 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.20 1x1vA1 GLY 70 H -0.07 0.05 -0.03 -0.55 8.43 7.82 1x1vA1 GLY 70 HA2 -0.19 0.23 0.67 -0.51 4.01 4.20 1x1vA1 GLY 70 HA3 -0.06 -0.02 0.34 -0.51 4.01 3.77 1x1vA1 GLU 71 H -0.33 0.56 -0.55 -0.55 8.60 7.73 1x1vA1 GLU 71 HA -0.17 0.06 0.75 -0.75 4.29 4.18 1x1vA1 GLU 71 HB2 -0.09 -0.12 -0.12 -0.04 2.09 1.71 1x1vA1 GLU 71 HB3 -0.12 0.10 0.01 -0.04 1.99 1.93 1x1vA1 GLU 71 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 1x1vA1 GLU 71 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 1x1vA1 TYR 72 H 0.02 0.07 0.29 -0.55 8.29 8.12 1x1vA1 TYR 72 HA 0.01 0.21 0.88 -0.75 4.56 4.91 1x1vA1 TYR 72 HB2 0.02 -0.02 -0.02 -0.04 3.06 3.00 1x1vA1 TYR 72 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 1x1vA1 TYR 72 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.07 1x1vA1 TYR 72 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 1x1vA1 LEU 73 H 0.15 0.23 0.22 -0.55 8.37 8.42 1x1vA1 LEU 73 HA 0.15 0.14 0.81 -0.75 4.35 4.70 1x1vA1 LEU 73 HB2 0.10 0.01 0.32 -0.04 1.64 2.02 1x1vA1 LEU 73 HB3 0.19 0.04 0.11 -0.04 1.64 1.94 1x1vA1 LEU 73 HG 0.04 -0.02 0.02 -0.04 1.64 1.65 1x1vA1 LEU 73 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1x1vA1 LEU 73 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1x1vA1 VAL 74 H 0.14 0.52 0.43 -0.55 8.24 8.78 1x1vA1 VAL 74 HA 0.09 0.18 0.92 -0.75 4.13 4.57 1x1vA1 VAL 74 HB 0.06 0.16 0.20 -0.04 2.12 2.51 1x1vA1 VAL 74 HG13 0.10 0.04 -0.14 -0.04 0.97 0.93 1x1vA1 VAL 74 HG23 0.08 -0.04 -0.28 -0.04 0.95 0.67 1x1vA1 GLY 75 H 0.17 0.18 0.12 -0.55 8.43 8.36 1x1vA1 GLY 75 HA2 0.05 0.36 0.64 -0.51 4.01 4.55 1x1vA1 GLY 75 HA3 0.05 -0.01 0.38 -0.51 4.01 3.92 1x1vA1 MET 76 H -0.02 0.56 0.25 -0.55 8.47 8.71 1x1vA1 MET 76 HA -0.27 0.28 0.85 -0.75 4.52 4.63 1x1vA1 MET 76 HB2 0.15 -0.02 -0.04 -0.04 2.15 2.20 1x1vA1 MET 76 HB3 0.03 -0.04 0.03 -0.04 2.03 2.00 1x1vA1 MET 76 HG2 -0.18 -0.01 -0.13 -0.04 2.63 2.27 1x1vA1 MET 76 HG3 -0.98 0.10 0.12 -0.04 2.56 1.76 1x1vA1 MET 76 HE3 0.30 0.01 -0.07 -0.04 2.10 2.29 1x1vA1 LYS 77 H -0.42 0.67 0.29 -0.55 8.42 8.41 1x1vA1 LYS 77 HA -0.67 0.12 0.83 -0.75 4.32 3.84 1x1vA1 LYS 77 HB2 -0.25 -0.07 -0.30 -0.04 1.87 1.20 1x1vA1 LYS 77 HB3 -0.32 -0.01 -0.15 -0.04 1.79 1.27 1x1vA1 LYS 77 HG2 -0.40 0.27 0.24 -0.04 1.46 1.53 1x1vA1 LYS 77 HG3 -0.25 -0.09 0.01 -0.04 1.46 1.09 1x1vA1 LYS 77 HD2 -0.18 -0.02 -0.13 -0.04 1.69 1.32 1x1vA1 LYS 77 HD3 -0.23 0.01 -0.10 -0.04 1.68 1.32 1x1vA1 LYS 77 HE2 -0.14 -0.01 -0.07 -0.04 2.99 2.74 1x1vA1 LYS 77 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.76 1x1vA1 GLY 78 H -1.40 0.54 0.26 -0.55 8.43 7.28 1x1vA1 GLY 78 HA2 -0.36 -0.01 0.13 -0.51 4.01 3.25 1x1vA1 GLY 78 HA3 -0.42 0.21 0.52 -0.51 4.01 3.80 1x1vA1 GLU 79 H 0.00 0.50 0.29 -0.55 8.60 8.85 1x1vA1 GLU 79 HA 0.05 0.25 0.65 -0.75 4.29 4.49 1x1vA1 GLU 79 HB2 -0.05 0.03 -0.06 -0.04 2.09 1.97 1x1vA1 GLU 79 HB3 -0.08 -0.07 -0.24 -0.04 1.99 1.56 1x1vA1 GLU 79 HG2 -0.15 0.21 -0.24 -0.04 2.34 2.12 1x1vA1 GLU 79 HG3 -0.13 -0.04 -0.37 -0.04 2.34 1.76 1x1vA1 PHE 80 H -0.13 0.69 0.23 -0.55 8.34 8.57 1x1vA1 PHE 80 HA 0.09 0.17 1.10 -0.75 4.62 5.23 1x1vA1 PHE 80 HB2 0.08 0.00 -0.08 -0.04 3.15 3.11 1x1vA1 PHE 80 HB3 0.12 0.02 -0.15 -0.04 3.06 3.02 1x1vA1 PHE 80 HD2 0.18 -0.04 -0.18 -0.04 7.28 7.19 1x1vA1 PHE 80 HE2 0.15 0.02 -0.08 -0.04 7.38 7.42 1x1vA1 PHE 80 HZ 0.13 0.01 -0.00 -0.04 7.32 7.42 1x1vA1 GLY 81 H 0.18 0.70 0.37 -0.55 8.43 9.13 1x1vA1 GLY 81 HA2 0.06 0.03 0.45 -0.51 4.01 4.04 1x1vA1 GLY 81 HA3 0.01 0.13 0.41 -0.51 4.01 4.06 1x1vA1 ASN 82 H 0.05 0.17 0.13 -0.55 8.53 8.33 1x1vA1 ASN 82 HA 0.10 0.14 0.34 -0.75 4.76 4.59 1x1vA1 ASN 82 HB2 0.06 0.02 0.05 -0.04 2.88 2.96 1x1vA1 ASN 82 HB3 0.03 0.04 0.14 -0.04 2.79 2.96 1x1vA1 ASN 82 HD21 0.05 0.04 -0.13 -0.04 7.03 6.95 1x1vA1 ASN 82 HD22 0.05 0.04 -0.08 -0.04 7.74 7.71 1x1vA1 TYR 83 H 0.18 0.70 0.26 -0.55 8.29 8.87 1x1vA1 TYR 83 HA -0.16 0.14 0.84 -0.75 4.56 4.63 1x1vA1 TYR 83 HB2 -0.08 0.06 -0.02 -0.04 3.06 2.97 1x1vA1 TYR 83 HB3 -0.04 0.03 0.19 -0.04 2.98 3.13 1x1vA1 TYR 83 HD2 -0.21 0.02 -0.04 -0.04 7.15 6.88 1x1vA1 TYR 83 HE2 -0.13 0.01 -0.07 -0.04 6.85 6.62 1x1vA1 HIS 84 H -0.28 0.25 -0.01 -0.55 8.41 7.82 1x1vA1 HIS 84 HA -0.07 0.04 0.28 -0.75 4.63 4.12 1x1vA1 HIS 84 HB2 -0.30 0.11 -0.22 -0.04 3.26 2.82 1x1vA1 HIS 84 HB3 -0.11 0.02 0.19 -0.04 3.20 3.26 1x1vA1 HIS 84 HD2 -0.10 0.01 0.04 -0.04 6.97 6.87 1x1vA1 HIS 84 HE1 -0.18 0.01 -0.02 -0.04 7.75 7.52 1x1vA1 GLY 85 H 0.07 0.01 -0.38 -0.55 8.43 7.58 1x1vA1 GLY 85 HA2 0.06 -0.01 0.20 -0.51 4.01 3.75 1x1vA1 GLY 85 HA3 0.07 0.22 0.60 -0.51 4.01 4.39 1x1vA1 VAL 86 H 0.14 0.34 -0.26 -0.55 8.24 7.91 1x1vA1 VAL 86 HA 0.11 0.17 0.89 -0.75 4.13 4.55 1x1vA1 VAL 86 HB 0.26 0.07 -0.02 -0.04 2.12 2.39 1x1vA1 VAL 86 HG13 0.15 -0.01 -0.26 -0.04 0.97 0.80 1x1vA1 VAL 86 HG23 0.12 0.01 -0.18 -0.04 0.95 0.86 1x1vA1 VAL 87 H 0.10 0.13 0.06 -0.55 8.24 7.99 1x1vA1 VAL 87 HA 0.14 0.16 0.40 -0.75 4.13 4.08 1x1vA1 VAL 87 HB 0.09 -0.14 0.19 -0.04 2.12 2.22 1x1vA1 VAL 87 HG13 0.20 0.02 -0.28 -0.04 0.97 0.87 1x1vA1 VAL 87 HG23 0.10 0.00 -0.08 -0.04 0.95 0.93 1x1vA1 VAL 88 H 0.15 0.62 0.41 -0.55 8.24 8.87 1x1vA1 VAL 88 HA 0.13 0.28 1.00 -0.75 4.13 4.79 1x1vA1 VAL 88 HB 0.16 0.17 -0.14 -0.04 2.12 2.27 1x1vA1 VAL 88 HG13 0.28 -0.03 -0.45 -0.04 0.97 0.72 1x1vA1 VAL 88 HG23 0.02 0.00 -0.23 -0.04 0.95 0.71 1x1vA1 VAL 89 H 0.13 0.74 0.24 -0.55 8.24 8.80 1x1vA1 VAL 89 HA 0.23 0.07 0.77 -0.75 4.13 4.45 1x1vA1 VAL 89 HB 0.14 0.06 0.21 -0.04 2.12 2.49 1x1vA1 VAL 89 HG13 0.19 -0.03 -0.10 -0.04 0.97 0.99 1x1vA1 VAL 89 HG23 0.15 -0.01 -0.07 -0.04 0.95 0.98 1x1vA1 GLY 90 H 0.10 0.34 0.44 -0.55 8.43 8.77 1x1vA1 GLY 90 HA2 -0.10 -0.10 0.72 -0.51 4.01 4.02 1x1vA1 GLY 90 HA3 -0.03 0.23 0.34 -0.51 4.01 4.03 1x1vA1 LYS 91 H 0.04 0.39 0.23 -0.55 8.42 8.53 1x1vA1 LYS 91 HA -0.03 0.40 0.64 -0.75 4.32 4.58 1x1vA1 LYS 91 HB2 -0.09 -0.19 -0.08 -0.04 1.87 1.48 1x1vA1 LYS 91 HB3 -0.11 0.01 -0.14 -0.04 1.79 1.51 1x1vA1 LYS 91 HG2 -0.06 0.17 -0.58 -0.04 1.46 0.95 1x1vA1 LYS 91 HG3 -0.06 0.08 -0.66 -0.04 1.46 0.78 1x1vA1 LYS 91 HD2 -0.10 -0.08 -0.25 -0.04 1.69 1.22 1x1vA1 LYS 91 HD3 -0.10 0.07 -0.23 -0.04 1.68 1.38 1x1vA1 LYS 91 HE2 -0.06 0.02 -0.44 -0.04 2.99 2.47 1x1vA1 LYS 91 HE3 -0.06 -0.12 -0.46 -0.04 2.99 2.30 1x1vA1 LEU 92 H -0.04 0.41 0.27 -0.55 8.37 8.47 1x1vA1 LEU 92 HA -0.12 0.19 0.93 -0.75 4.35 4.61 1x1vA1 LEU 92 HB2 0.10 0.01 -0.34 -0.04 1.64 1.37 1x1vA1 LEU 92 HB3 0.14 -0.04 0.03 -0.04 1.64 1.73 1x1vA1 LEU 92 HG 0.15 -0.00 -0.01 -0.04 1.64 1.74 1x1vA1 LEU 92 HD13 0.23 -0.01 -0.10 -0.04 0.93 1.01 1x1vA1 LEU 92 HD23 -0.25 0.02 0.01 -0.04 0.89 0.63 1x1vA1 GLY 93 H -0.30 0.88 0.48 -0.55 8.43 8.94 1x1vA1 GLY 93 HA2 -0.04 0.10 0.85 -0.51 4.01 4.42 1x1vA1 GLY 93 HA3 -0.20 0.05 0.37 -0.51 4.01 3.72 1x1vA1 PHE 94 H 0.23 0.53 0.33 -0.55 8.34 8.87 1x1vA1 PHE 94 HA 0.08 0.25 0.93 -0.75 4.62 5.13 1x1vA1 PHE 94 HB2 0.15 -0.06 0.03 -0.04 3.15 3.23 1x1vA1 PHE 94 HB3 0.13 0.01 0.07 -0.04 3.06 3.24 1x1vA1 PHE 94 HD2 0.18 0.04 -0.05 -0.04 7.28 7.41 1x1vA1 PHE 94 HE2 0.28 -0.01 -0.09 -0.04 7.38 7.52 1x1vA1 PHE 94 HZ 0.26 -0.01 -0.08 -0.04 7.32 7.45 1x1vA1 SER 95 H 0.23 0.53 0.31 -0.55 8.46 8.98 1x1vA1 SER 95 HA 0.23 0.15 0.88 -0.75 4.49 5.00 1x1vA1 SER 95 HB2 0.07 0.15 0.01 -0.04 3.95 4.14 1x1vA1 SER 95 HB3 0.06 -0.02 0.01 -0.04 3.93 3.93 1x1vA1 THR 96 H 0.20 0.70 0.34 -0.55 8.28 8.97 1x1vA1 THR 96 HA 0.14 0.24 1.13 -0.75 4.39 5.15 1x1vA1 THR 96 HB 0.10 -0.05 0.25 -0.04 4.32 4.57 1x1vA1 THR 96 HG23 0.18 0.02 -0.16 -0.04 1.22 1.22 1x1vA1 ASN 97 H 0.10 0.21 0.31 -0.55 8.53 8.60 1x1vA1 ASN 97 HA 0.07 0.16 0.58 -0.75 4.76 4.82 1x1vA1 ASN 97 HB2 0.07 0.03 0.15 -0.04 2.88 3.10 1x1vA1 ASN 97 HB3 0.12 0.07 0.17 -0.04 2.79 3.10 1x1vA1 ASN 97 HD21 0.01 0.29 0.09 -0.04 7.03 7.38 1x1vA1 ASN 97 HD22 0.06 -0.03 0.01 -0.04 7.74 7.75 1x1vA1 LYS 98 H 0.07 -0.11 -0.24 -0.55 8.42 7.58 1x1vA1 LYS 98 HA 0.02 0.23 0.85 -0.75 4.32 4.67 1x1vA1 LYS 98 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 1x1vA1 LYS 98 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 1x1vA1 LYS 98 HG2 0.02 -0.09 -0.07 -0.04 1.46 1.28 1x1vA1 LYS 98 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 1x1vA1 LYS 98 HD2 0.01 0.02 -0.03 -0.04 1.69 1.66 1x1vA1 LYS 98 HD3 0.03 0.12 -0.42 -0.04 1.68 1.37 1x1vA1 LYS 98 HE2 -0.00 0.02 -0.15 -0.04 2.99 2.81 1x1vA1 LYS 98 HE3 0.00 -0.05 -0.06 -0.04 2.99 2.84 1x1vA1 LYS 99 H 0.07 -0.00 0.05 -0.55 8.42 7.98 1x1vA1 LYS 99 HA -0.04 0.18 0.55 -0.75 4.32 4.26 1x1vA1 LYS 99 HB2 -0.14 0.02 0.16 -0.04 1.87 1.87 1x1vA1 LYS 99 HB3 -0.06 0.02 -0.39 -0.04 1.79 1.33 1x1vA1 LYS 99 HG2 -0.11 -0.05 -0.12 -0.04 1.46 1.14 1x1vA1 LYS 99 HG3 -0.38 -0.07 -0.40 -0.04 1.46 0.57 1x1vA1 LYS 99 HD2 -1.36 -0.01 -0.11 -0.04 1.69 0.16 1x1vA1 LYS 99 HD3 -0.45 0.14 0.05 -0.04 1.68 1.37 1x1vA1 LYS 99 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.78 1x1vA1 LYS 99 HE3 -0.15 -0.04 -0.01 -0.04 2.99 2.75 1x1vA1 SER 100 H -0.15 0.19 0.19 -0.55 8.46 8.15 1x1vA1 SER 100 HA 0.04 0.12 0.94 -0.75 4.49 4.84 1x1vA1 SER 100 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.86 1x1vA1 SER 100 HB3 -0.09 0.01 0.06 -0.04 3.93 3.86 1x1vA1 TYR 101 H 0.19 0.75 0.42 -0.55 8.29 9.10 1x1vA1 TYR 101 HA 0.05 0.14 0.98 -0.75 4.56 4.97 1x1vA1 TYR 101 HB2 0.23 -0.01 0.15 -0.04 3.06 3.39 1x1vA1 TYR 101 HB3 0.38 0.01 -0.01 -0.04 2.98 3.32 1x1vA1 TYR 101 HD2 0.16 0.03 -0.11 -0.04 7.15 7.19 1x1vA1 TYR 101 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.78 1x1vA1 GLY 102 H -0.15 0.12 0.13 -0.55 8.43 7.98 1x1vA1 GLY 102 HA2 -1.21 0.14 0.19 -0.51 4.01 2.63 1x1vA1 GLY 102 HA3 -1.23 0.01 0.45 -0.51 4.01 2.73 1x1vA1 PRO 103 HA -0.53 0.17 0.34 -0.51 4.44 3.91 1x1vA1 PRO 103 HB2 -0.20 -0.00 -0.17 -0.04 2.28 1.87 1x1vA1 PRO 103 HB3 -0.24 -0.00 -0.25 -0.04 2.02 1.49 1x1vA1 PRO 103 HG2 -0.17 0.06 -0.09 -0.04 2.03 1.79 1x1vA1 PRO 103 HG3 -0.19 0.00 -0.08 -0.04 2.03 1.72 1x1vA1 PRO 103 HD2 -0.20 0.06 0.04 -0.04 3.68 3.54 1x1vA1 PRO 103 HD3 -0.19 0.10 0.32 -0.04 3.65 3.84 1x1vA1 PHE 104 H -0.15 0.75 0.37 -0.55 8.34 8.75 1x1vA1 PHE 104 HA -0.19 0.15 0.87 -0.75 4.62 4.69 1x1vA1 PHE 104 HB2 -0.14 0.01 0.07 -0.04 3.15 3.06 1x1vA1 PHE 104 HB3 -0.46 0.02 0.03 -0.04 3.06 2.61 1x1vA1 PHE 104 HD2 -0.32 0.09 0.03 -0.04 7.28 7.04 1x1vA1 PHE 104 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.35 1x1vA1 PHE 104 HZ 0.19 -0.05 -0.07 -0.04 7.32 7.35 1x1vA1 GLY 105 H 0.03 0.11 0.04 -0.55 8.43 8.06 1x1vA1 GLY 105 HA2 -0.01 0.11 0.16 -0.51 4.01 3.76 1x1vA1 GLY 105 HA3 -0.02 0.31 0.69 -0.51 4.01 4.48 1x1vA1 ASN 106 H -0.07 0.23 0.08 -0.55 8.53 8.22 1x1vA1 ASN 106 HA -0.04 0.19 0.83 -0.75 4.76 4.98 1x1vA1 ASN 106 HB2 -0.03 -0.07 0.16 -0.04 2.88 2.90 1x1vA1 ASN 106 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.88 1x1vA1 ASN 106 HD21 0.03 0.00 -0.11 -0.04 7.03 6.91 1x1vA1 ASN 106 HD22 0.01 -0.10 -0.12 -0.04 7.74 7.49 1x1vA1 THR 107 H -0.08 0.40 -0.03 -0.55 8.28 8.02 1x1vA1 THR 107 HA -0.04 0.09 1.02 -0.75 4.39 4.71 1x1vA1 THR 107 HB -0.14 -0.03 0.24 -0.04 4.32 4.35 1x1vA1 THR 107 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1x1vA1 GLY 108 H -0.04 0.14 0.04 -0.55 8.43 8.02 1x1vA1 GLY 108 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 1x1vA1 GLY 108 HA3 -0.05 0.03 0.24 -0.51 4.01 3.72 1x1vA1 GLY 109 H -0.08 0.22 0.04 -0.55 8.43 8.06 1x1vA1 GLY 109 HA2 -0.08 0.02 0.31 -0.51 4.01 3.74 1x1vA1 GLY 109 HA3 -0.10 0.13 0.18 -0.51 4.01 3.71 1x1vA1 THR 110 H -0.40 0.64 0.37 -0.55 8.28 8.34 1x1vA1 THR 110 HA -0.22 0.11 0.73 -0.75 4.39 4.26 1x1vA1 THR 110 HB -1.54 -0.02 0.26 -0.04 4.32 2.97 1x1vA1 THR 110 HG23 -0.17 0.04 -0.01 -0.04 1.22 1.03 1x1vA1 PRO 111 HA -0.10 0.19 0.80 -0.51 4.44 4.83 1x1vA1 PRO 111 HB2 -0.11 0.03 0.04 -0.04 2.28 2.19 1x1vA1 PRO 111 HB3 -0.13 0.01 0.13 -0.04 2.02 1.99 1x1vA1 PRO 111 HG2 -0.06 0.00 0.11 -0.04 2.03 2.04 1x1vA1 PRO 111 HG3 -0.08 0.02 0.12 -0.04 2.03 2.05 1x1vA1 PRO 111 HD2 -0.10 0.03 0.31 -0.04 3.68 3.88 1x1vA1 PRO 111 HD3 -0.11 0.32 0.40 -0.04 3.65 4.21 1x1vA1 PHE 112 H -0.31 0.63 0.39 -0.55 8.34 8.49 1x1vA1 PHE 112 HA -0.17 0.13 0.42 -0.75 4.62 4.25 1x1vA1 PHE 112 HB2 -1.06 -0.01 0.12 -0.04 3.15 2.16 1x1vA1 PHE 112 HB3 -0.03 0.07 -0.01 -0.04 3.06 3.05 1x1vA1 PHE 112 HD2 -0.66 0.04 -0.26 -0.04 7.28 6.37 1x1vA1 PHE 112 HE2 -0.12 0.03 -0.28 -0.04 7.38 6.96 1x1vA1 PHE 112 HZ -0.04 0.06 -0.16 -0.04 7.32 7.14 1x1vA1 SER 113 H -0.24 0.32 0.17 -0.55 8.46 8.16 1x1vA1 SER 113 HA -0.41 0.09 0.82 -0.75 4.49 4.24 1x1vA1 SER 113 HB2 -0.15 0.01 -0.02 -0.04 3.95 3.75 1x1vA1 SER 113 HB3 -0.22 0.07 -0.05 -0.04 3.93 3.69 1x1vA1 LEU 114 H -0.20 0.69 0.22 -0.55 8.37 8.54 1x1vA1 LEU 114 HA -0.03 0.21 0.81 -0.75 4.35 4.58 1x1vA1 LEU 114 HB2 -0.20 -0.02 -0.10 -0.04 1.64 1.28 1x1vA1 LEU 114 HB3 -0.04 -0.08 0.19 -0.04 1.64 1.68 1x1vA1 LEU 114 HG 0.09 0.04 -0.24 -0.04 1.64 1.49 1x1vA1 LEU 114 HD13 0.25 0.01 -0.02 -0.04 0.93 1.13 1x1vA1 LEU 114 HD23 0.27 -0.02 -0.11 -0.04 0.89 0.99 1x1vA1 PRO 115 HA 0.00 0.14 0.78 -0.51 4.44 4.85 1x1vA1 PRO 115 HB2 0.00 0.02 -0.07 -0.04 2.28 2.19 1x1vA1 PRO 115 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1x1vA1 PRO 115 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 1x1vA1 PRO 115 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.97 1x1vA1 PRO 115 HD2 -0.00 0.14 0.11 -0.04 3.68 3.88 1x1vA1 PRO 115 HD3 -0.06 0.05 -0.28 -0.04 3.65 3.32 1x1vA1 ILE 116 H 0.03 0.52 0.14 -0.55 8.25 8.40 1x1vA1 ILE 116 HA 0.04 0.09 0.76 -0.75 4.18 4.31 1x1vA1 ILE 116 HB 0.05 0.11 0.05 -0.04 1.89 2.06 1x1vA1 ILE 116 HG12 0.07 0.01 -0.32 -0.04 1.49 1.20 1x1vA1 ILE 116 HG13 0.06 0.03 -0.61 -0.04 1.21 0.65 1x1vA1 ILE 116 HG23 0.03 -0.02 -0.51 -0.04 0.93 0.40 1x1vA1 ILE 116 HD13 0.08 -0.05 -0.36 -0.04 0.88 0.51 1x1vA1 ALA 117 H 0.02 0.16 0.02 -0.55 8.40 8.06 1x1vA1 ALA 117 HA 0.02 0.07 0.37 -0.75 4.34 4.05 1x1vA1 ALA 117 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 1x1vA1 ALA 118 H 0.02 0.14 -0.08 -0.55 8.40 7.93 1x1vA1 ALA 118 HA 0.00 0.15 0.60 -0.75 4.34 4.34 1x1vA1 ALA 118 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 1x1vA1 GLY 119 H -0.02 0.16 0.11 -0.55 8.43 8.13 1x1vA1 GLY 119 HA2 -0.04 0.15 0.46 -0.51 4.01 4.07 1x1vA1 GLY 119 HA3 -0.00 0.12 0.86 -0.51 4.01 4.48 1x1vA1 LYS 120 H -0.01 0.40 0.37 -0.55 8.42 8.62 1x1vA1 LYS 120 HA 0.03 0.27 0.79 -0.75 4.32 4.65 1x1vA1 LYS 120 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 1x1vA1 LYS 120 HB3 -0.14 -0.04 -0.28 -0.04 1.79 1.28 1x1vA1 LYS 120 HG2 -0.01 -0.06 -0.67 -0.04 1.46 0.67 1x1vA1 LYS 120 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 1x1vA1 LYS 120 HD2 -0.14 -0.04 -0.14 -0.04 1.69 1.34 1x1vA1 LYS 120 HD3 -0.08 -0.02 -0.16 -0.04 1.68 1.38 1x1vA1 LYS 120 HE2 -0.23 0.02 -0.03 -0.04 2.99 2.71 1x1vA1 LYS 120 HE3 -0.60 -0.00 -0.09 -0.04 2.99 2.26 1x1vA1 ILE 121 H 0.06 0.53 0.33 -0.55 8.25 8.63 1x1vA1 ILE 121 HA 0.01 0.31 1.01 -0.75 4.18 4.76 1x1vA1 ILE 121 HB 0.06 -0.07 0.20 -0.04 1.89 2.03 1x1vA1 ILE 121 HG12 0.06 0.05 -0.03 -0.04 1.49 1.53 1x1vA1 ILE 121 HG13 0.09 0.01 -0.18 -0.04 1.21 1.09 1x1vA1 ILE 121 HG23 -0.27 0.00 -0.03 -0.04 0.93 0.59 1x1vA1 ILE 121 HD13 0.24 -0.02 -0.17 -0.04 0.88 0.89 1x1vA1 SER 122 H -0.01 0.51 0.22 -0.55 8.46 8.64 1x1vA1 SER 122 HA -0.01 0.17 0.86 -0.75 4.49 4.76 1x1vA1 SER 122 HB2 -0.01 0.11 0.13 -0.04 3.95 4.13 1x1vA1 SER 122 HB3 -0.01 0.00 -0.16 -0.04 3.93 3.73 1x1vA1 GLY 123 H -0.20 0.23 0.15 -0.55 8.43 8.06 1x1vA1 GLY 123 HA2 -0.08 0.05 0.36 -0.51 4.01 3.82 1x1vA1 GLY 123 HA3 -0.11 0.28 0.37 -0.51 4.01 4.04 1x1vA1 PHE 124 H 0.31 0.28 0.16 -0.55 8.34 8.54 1x1vA1 PHE 124 HA 0.25 0.29 1.09 -0.75 4.62 5.50 1x1vA1 PHE 124 HB2 0.26 -0.07 0.02 -0.04 3.15 3.31 1x1vA1 PHE 124 HB3 0.23 0.10 0.06 -0.04 3.06 3.41 1x1vA1 PHE 124 HD2 0.17 0.06 -0.02 -0.04 7.28 7.45 1x1vA1 PHE 124 HE2 0.29 0.00 -0.10 -0.04 7.38 7.53 1x1vA1 PHE 124 HZ -0.14 -0.01 -0.08 -0.04 7.32 7.05 1x1vA1 PHE 125 H -0.06 0.47 0.11 -0.55 8.34 8.31 1x1vA1 PHE 125 HA -0.20 0.04 0.25 -0.75 4.62 3.96 1x1vA1 PHE 125 HB2 -0.24 0.18 0.24 -0.04 3.15 3.29 1x1vA1 PHE 125 HB3 0.01 -0.03 0.03 -0.04 3.06 3.03 1x1vA1 PHE 125 HD2 -0.29 0.01 -0.33 -0.04 7.28 6.62 1x1vA1 PHE 125 HE2 -0.31 0.10 -0.22 -0.04 7.38 6.91 1x1vA1 PHE 125 HZ -0.33 0.09 -0.76 -0.04 7.32 6.28 1x1vA1 GLY 126 H -0.98 0.68 0.24 -0.55 8.43 7.82 1x1vA1 GLY 126 HA2 -0.54 -0.00 0.12 -0.51 4.01 3.08 1x1vA1 GLY 126 HA3 -0.79 0.23 0.59 -0.51 4.01 3.52 1x1vA1 ARG 127 H -0.16 0.49 0.20 -0.55 8.46 8.44 1x1vA1 ARG 127 HA -0.02 0.29 0.81 -0.75 4.34 4.67 1x1vA1 ARG 127 HB2 -0.01 -0.11 -0.11 -0.04 1.90 1.62 1x1vA1 ARG 127 HB3 0.02 0.17 -0.16 -0.04 1.80 1.79 1x1vA1 ARG 127 HG2 -0.10 0.02 -0.32 -0.04 1.67 1.22 1x1vA1 ARG 127 HG3 -0.14 -0.16 -0.43 -0.04 1.67 0.90 1x1vA1 ARG 127 HD2 -0.07 -0.09 -0.14 -0.04 3.22 2.87 1x1vA1 ARG 127 HD3 -0.04 0.12 -0.15 -0.04 3.22 3.10 1x1vA1 GLY 128 H 0.20 0.68 0.34 -0.55 8.43 9.10 1x1vA1 GLY 128 HA2 0.17 0.09 0.90 -0.51 4.01 4.66 1x1vA1 GLY 128 HA3 0.20 0.01 0.31 -0.51 4.01 4.01 1x1vA1 GLY 129 H 0.08 0.60 0.12 -0.55 8.43 8.68 1x1vA1 GLY 129 HA2 0.03 0.14 0.59 -0.51 4.01 4.26 1x1vA1 GLY 129 HA3 0.01 -0.11 0.49 -0.51 4.01 3.89 1x1vA1 ASP 130 H -0.14 0.06 0.15 -0.55 8.40 7.92 1x1vA1 ASP 130 HA -0.21 0.12 0.65 -0.75 4.63 4.44 1x1vA1 ASP 130 HB2 -0.31 -0.06 0.13 -0.04 2.71 2.43 1x1vA1 ASP 130 HB3 -1.03 -0.01 0.02 -0.04 2.70 1.64 1x1vA1 PHE 131 H -0.07 -0.14 -0.01 -0.55 8.34 7.57 1x1vA1 PHE 131 HA 0.07 0.57 0.92 -0.75 4.62 5.43 1x1vA1 PHE 131 HB2 0.09 -0.14 -0.16 -0.04 3.15 2.90 1x1vA1 PHE 131 HB3 0.06 0.21 0.03 -0.04 3.06 3.32 1x1vA1 PHE 131 HD2 0.12 0.09 -0.14 -0.04 7.28 7.32 1x1vA1 PHE 131 HE2 0.19 0.01 -0.11 -0.04 7.38 7.43 1x1vA1 PHE 131 HZ 0.24 -0.02 -0.09 -0.04 7.32 7.40 1x1vA1 ILE 132 H 0.23 0.69 0.18 -0.55 8.25 8.80 1x1vA1 ILE 132 HA 0.16 0.06 0.78 -0.75 4.18 4.43 1x1vA1 ILE 132 HB 0.14 -0.05 0.15 -0.04 1.89 2.09 1x1vA1 ILE 132 HG12 0.08 0.13 -0.14 -0.04 1.49 1.52 1x1vA1 ILE 132 HG13 0.13 0.13 -0.64 -0.04 1.21 0.79 1x1vA1 ILE 132 HG23 0.17 -0.04 -0.14 -0.04 0.93 0.88 1x1vA1 ILE 132 HD13 0.09 -0.06 -0.30 -0.04 0.88 0.57 1x1vA1 ASP 133 H 0.15 0.25 0.13 -0.55 8.40 8.39 1x1vA1 ASP 133 HA 0.13 -0.02 0.39 -0.75 4.63 4.38 1x1vA1 ASP 133 HB2 0.07 0.07 -0.26 -0.04 2.71 2.56 1x1vA1 ASP 133 HB3 0.06 -0.03 -0.21 -0.04 2.70 2.48 1x1vA1 ALA 134 H 0.09 0.49 0.07 -0.55 8.40 8.51 1x1vA1 ALA 134 HA -0.04 0.26 0.63 -0.75 4.34 4.43 1x1vA1 ALA 134 HB3 -0.15 -0.02 -0.28 -0.04 1.41 0.92 1x1vA1 ILE 135 H -0.11 0.58 0.30 -0.55 8.25 8.47 1x1vA1 ILE 135 HA -0.07 0.20 0.96 -0.75 4.18 4.52 1x1vA1 ILE 135 HB 0.17 0.03 -0.18 -0.04 1.89 1.87 1x1vA1 ILE 135 HG12 0.37 0.01 -0.05 -0.04 1.49 1.78 1x1vA1 ILE 135 HG13 0.29 0.04 0.19 -0.04 1.21 1.69 1x1vA1 ILE 135 HG23 0.18 0.01 -0.01 -0.04 0.93 1.07 1x1vA1 ILE 135 HD13 0.20 -0.01 -0.05 -0.04 0.88 0.97 1x1vA1 GLY 136 H -0.42 0.78 0.48 -0.55 8.43 8.73 1x1vA1 GLY 136 HA2 -0.28 0.14 0.86 -0.51 4.01 4.23 1x1vA1 GLY 136 HA3 -1.53 0.03 0.34 -0.51 4.01 2.33 1x1vA1 VAL 137 H -0.02 0.62 0.29 -0.55 8.24 8.57 1x1vA1 VAL 137 HA -0.00 0.23 1.06 -0.75 4.13 4.67 1x1vA1 VAL 137 HB 0.21 -0.07 -0.13 -0.04 2.12 2.10 1x1vA1 VAL 137 HG13 0.11 0.04 -0.18 -0.04 0.97 0.90 1x1vA1 VAL 137 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 1x1vA1 TYR 138 H 0.25 0.43 0.11 -0.55 8.29 8.53 1x1vA1 TYR 138 HA 0.05 0.27 0.91 -0.75 4.56 5.04 1x1vA1 TYR 138 HB2 -0.03 -0.14 -0.09 -0.04 3.06 2.76 1x1vA1 TYR 138 HB3 -0.00 0.10 -0.09 -0.04 2.98 2.95 1x1vA1 TYR 138 HD2 0.04 0.02 -0.37 -0.04 7.15 6.80 1x1vA1 TYR 138 HE2 0.03 0.05 -0.19 -0.04 6.85 6.69 1x1vA1 LEU 139 H 0.09 0.68 0.34 -0.55 8.37 8.93 1x1vA1 LEU 139 HA 0.05 0.31 1.13 -0.75 4.35 5.09 1x1vA1 LEU 139 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 1x1vA1 LEU 139 HB3 0.04 0.02 0.04 -0.04 1.64 1.70 1x1vA1 LEU 139 HG 0.07 -0.02 -0.31 -0.04 1.64 1.34 1x1vA1 LEU 139 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1x1vA1 LEU 139 HD23 0.07 0.03 -0.18 -0.04 0.89 0.78 1x1vA1 GLU 140 H 0.01 0.45 0.32 -0.55 8.60 8.84 1x1vA1 GLU 140 HA 0.02 0.20 0.76 -0.75 4.29 4.51 1x1vA1 GLU 140 HB2 -0.02 -0.02 -0.04 -0.04 2.09 1.97 1x1vA1 GLU 140 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1x1vA1 GLU 140 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 1x1vA1 GLU 140 HG3 0.05 -0.06 -0.58 -0.04 2.34 1.71 1x1vA1 PRO 141 HA -0.02 0.11 0.24 -0.51 4.44 4.25 1x1vA1 PRO 141 HB2 -0.03 0.03 0.06 -0.04 2.28 2.31 1x1vA1 PRO 141 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1x1vA1 PRO 141 HG2 -0.00 0.05 0.06 -0.04 2.03 2.09 1x1vA1 PRO 141 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1x1vA1 PRO 141 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 1x1vA1 PRO 141 HD3 0.01 0.17 0.17 -0.04 3.65 3.96