============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 4 1.000 34.051 48.179 64.501 -99.200 -91.000 TYR 20 0.840 15.737 53.853 59.116 -99.200 -91.000 TYR 24 0.840 17.943 63.844 66.580 -99.200 -91.000 PHE 30 1.000 24.361 52.120 63.613 -99.200 -91.000 TYR 31 0.840 30.391 59.789 68.555 -99.200 -91.000 TYR 33 0.840 26.949 49.986 71.142 -99.200 -91.000 TYR 34 0.840 34.015 54.447 64.245 -99.200 -91.000 PHE 49 1.000 24.098 76.821 77.363 -99.200 -91.000 TRP 50 1.040 27.594 79.249 74.764 -99.200 -91.000 TRP6 50 1.020 25.637 80.225 73.873 -99.200 -91.000 TYR 56 0.840 22.410 66.692 73.639 -99.200 -91.000 TRP 58 1.040 32.926 63.454 76.893 -99.200 -91.000 TRP6 58 1.020 32.157 62.875 79.053 -99.200 -91.000 TRP 61 1.040 33.585 57.070 73.779 -99.200 -91.000 TRP6 61 1.020 35.285 58.556 73.110 -99.200 -91.000 TYR 76 0.840 29.317 50.159 64.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh5B1 GLN 9 HA 0.11 -0.62 0.24 -0.75 4.36 3.34 2wh5B1 GLN 9 HB2 0.08 -0.05 0.13 -0.04 2.15 2.28 2wh5B1 GLN 9 HB3 0.17 0.01 0.08 -0.04 2.02 2.24 2wh5B1 GLN 9 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2wh5B1 GLN 9 HG3 0.03 0.03 -0.14 -0.04 2.39 2.27 2wh5B1 GLN 9 HE21 -0.01 0.07 0.00 -0.04 6.97 6.99 2wh5B1 GLN 9 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 2wh5B1 LYS 10 H 0.03 0.17 0.08 -0.55 8.42 8.15 2wh5B1 LYS 10 HA 0.06 0.02 0.32 -0.75 4.32 3.97 2wh5B1 GLN 11 H 0.05 0.27 -0.22 -0.55 8.47 8.03 2wh5B1 GLN 11 HA 0.04 0.11 0.59 -0.75 4.36 4.34 2wh5B1 GLN 11 HB2 0.08 0.07 0.04 -0.04 2.15 2.29 2wh5B1 GLN 11 HB3 0.07 0.04 -0.00 -0.04 2.02 2.08 2wh5B1 GLN 11 HG2 0.03 0.02 0.01 -0.04 2.40 2.42 2wh5B1 GLN 11 HG3 0.03 -0.03 -0.05 -0.04 2.39 2.31 2wh5B1 GLN 11 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 2wh5B1 GLN 11 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 2wh5B1 PHE 12 H 0.19 0.20 -0.09 -0.55 8.34 8.08 2wh5B1 PHE 12 HA 0.05 0.10 0.31 -0.75 4.62 4.32 2wh5B1 PHE 12 HB2 -0.02 0.06 0.08 -0.04 3.15 3.24 2wh5B1 PHE 12 HB3 -0.04 -0.02 0.10 -0.04 3.06 3.06 2wh5B1 PHE 12 HD2 -0.07 0.00 -0.03 -0.04 7.28 7.14 2wh5B1 PHE 12 HE2 -0.49 0.03 -0.08 -0.04 7.38 6.80 2wh5B1 PHE 12 HZ -0.45 0.06 -0.02 -0.04 7.32 6.86 2wh5B1 GLN 13 H 0.06 0.03 -0.27 -0.55 8.47 7.74 2wh5B1 GLN 13 HA -0.27 0.10 0.36 -0.75 4.36 3.79 2wh5B1 GLN 13 HB2 -0.00 0.05 0.09 -0.04 2.15 2.25 2wh5B1 GLN 13 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.98 2wh5B1 GLN 13 HG2 0.02 0.06 0.01 -0.04 2.40 2.45 2wh5B1 GLN 13 HG3 0.12 -0.07 0.02 -0.04 2.39 2.41 2wh5B1 GLN 13 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2wh5B1 GLN 13 HE22 0.06 -0.06 0.03 -0.04 7.69 7.69 2wh5B1 ALA 14 H -0.02 0.43 -0.18 -0.55 8.40 8.08 2wh5B1 ALA 14 HA -0.03 0.04 0.50 -0.75 4.34 4.09 2wh5B1 ALA 14 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2wh5B1 ALA 15 H -0.02 0.70 -0.08 -0.55 8.40 8.44 2wh5B1 ALA 15 HA 0.03 0.00 0.46 -0.75 4.34 4.08 2wh5B1 ALA 15 HB3 0.15 0.02 0.06 -0.04 1.41 1.59 2wh5B1 VAL 16 H -0.27 0.55 -0.16 -0.55 8.24 7.81 2wh5B1 VAL 16 HA -0.06 0.02 0.45 -0.75 4.13 3.77 2wh5B1 VAL 16 HB -0.33 0.08 0.14 -0.04 2.12 1.97 2wh5B1 VAL 16 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 2wh5B1 VAL 16 HG23 -1.02 0.04 0.01 -0.04 0.95 -0.06 2wh5B1 SER 17 H -0.09 0.43 -0.28 -0.55 8.46 7.98 2wh5B1 SER 17 HA -0.05 0.02 0.46 -0.75 4.49 4.16 2wh5B1 SER 17 HB2 -0.04 0.15 0.26 -0.04 3.95 4.27 2wh5B1 SER 17 HB3 -0.03 -0.03 -0.05 -0.04 3.93 3.78 2wh5B1 VAL 18 H -0.03 0.50 -0.03 -0.55 8.24 8.13 2wh5B1 VAL 18 HA -0.03 0.01 0.36 -0.75 4.13 3.71 2wh5B1 VAL 18 HB -0.02 0.10 0.17 -0.04 2.12 2.32 2wh5B1 VAL 18 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2wh5B1 VAL 18 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 2wh5B1 ILE 19 H -0.05 0.43 -0.22 -0.55 8.25 7.86 2wh5B1 ILE 19 HA -0.13 -0.00 0.32 -0.75 4.18 3.61 2wh5B1 ILE 19 HB -0.07 0.10 0.12 -0.04 1.89 2.01 2wh5B1 ILE 19 HG12 -0.09 0.18 0.09 -0.04 1.49 1.63 2wh5B1 ILE 19 HG13 -0.31 -0.05 -0.00 -0.04 1.21 0.80 2wh5B1 ILE 19 HG23 -0.21 -0.01 -0.11 -0.04 0.93 0.55 2wh5B1 ILE 19 HD13 -0.37 -0.02 -0.03 -0.04 0.88 0.41 2wh5B1 GLN 20 H -0.07 0.50 -0.16 -0.55 8.47 8.20 2wh5B1 GLN 20 HA -0.07 -0.01 0.43 -0.75 4.36 3.95 2wh5B1 GLN 20 HB2 -0.06 0.17 0.22 -0.04 2.15 2.44 2wh5B1 GLN 20 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.86 2wh5B1 GLN 20 HG2 -0.05 -0.06 0.04 -0.04 2.40 2.29 2wh5B1 GLN 20 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.28 2wh5B1 GLN 20 HE21 -0.09 -0.06 -0.03 -0.04 6.97 6.75 2wh5B1 GLN 20 HE22 -0.17 -0.02 -0.01 -0.04 7.69 7.44 2wh5B1 ASN 21 H -0.05 0.42 -0.37 -0.55 8.53 7.99 2wh5B1 ASN 21 HA -0.03 0.12 0.76 -0.75 4.76 4.86 2wh5B1 ASN 21 HB2 -0.03 0.06 0.04 -0.04 2.88 2.91 2wh5B1 ASN 21 HB3 -0.02 -0.10 0.09 -0.04 2.79 2.71 2wh5B1 ASN 21 HD21 -0.03 -0.12 -0.05 -0.04 7.03 6.80 2wh5B1 ASN 21 HD22 -0.03 0.22 -0.09 -0.04 7.74 7.79 2wh5B1 LEU 22 H -0.05 0.29 -0.13 -0.55 8.37 7.94 2wh5B1 LEU 22 HA -0.03 -0.03 0.52 -0.75 4.35 4.06 2wh5B1 LEU 22 HB2 -0.06 0.25 0.14 -0.04 1.64 1.93 2wh5B1 LEU 22 HB3 -0.04 0.08 -0.13 -0.04 1.64 1.51 2wh5B1 LEU 22 HG -0.03 -0.04 0.01 -0.04 1.64 1.53 2wh5B1 LEU 22 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 2wh5B1 LEU 22 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.67 2wh5B1 PRO 23 HA -0.01 0.05 0.50 -0.51 4.44 4.47 2wh5B1 PRO 23 HB2 -0.01 0.12 -0.14 -0.04 2.28 2.22 2wh5B1 PRO 23 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 2wh5B1 PRO 23 HG2 -0.00 -0.04 0.02 -0.04 2.03 1.97 2wh5B1 PRO 23 HG3 -0.01 0.03 0.11 -0.04 2.03 2.11 2wh5B1 PRO 23 HD2 -0.01 0.06 0.12 -0.04 3.68 3.82 2wh5B1 PRO 23 HD3 -0.01 0.12 0.24 -0.04 3.65 3.95 2wh5B1 LYS 24 H -0.01 0.08 0.16 -0.55 8.42 8.09 2wh5B1 LYS 24 HA -0.01 0.14 0.33 -0.75 4.32 4.02 2wh5B1 ASN 25 H -0.01 0.08 -0.14 -0.55 8.53 7.92 2wh5B1 ASN 25 HA -0.01 0.22 0.81 -0.75 4.76 5.02 2wh5B1 ASN 25 HB2 -0.01 -0.07 0.06 -0.04 2.88 2.82 2wh5B1 ASN 25 HB3 -0.01 0.04 -0.04 -0.04 2.79 2.74 2wh5B1 ASN 25 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.89 2wh5B1 ASN 25 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 2wh5B1 GLY 26 H -0.01 0.32 0.06 -0.55 8.43 8.25 2wh5B1 GLY 26 HA2 0.00 0.13 0.60 -0.51 4.01 4.23 2wh5B1 GLY 26 HA3 0.02 0.01 0.33 -0.51 4.01 3.85 2wh5B1 SER 27 H 0.03 0.12 0.14 -0.55 8.46 8.20 2wh5B1 SER 27 HA 0.02 0.06 0.44 -0.75 4.49 4.26 2wh5B1 SER 27 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 2wh5B1 SER 27 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 2wh5B1 TYR 28 H 0.13 0.03 -0.13 -0.55 8.29 7.77 2wh5B1 TYR 28 HA -0.01 0.18 0.84 -0.75 4.56 4.81 2wh5B1 TYR 28 HB2 -0.01 0.03 0.00 -0.04 3.06 3.04 2wh5B1 TYR 28 HB3 -0.01 -0.01 0.00 -0.04 2.98 2.92 2wh5B1 TYR 28 HD2 -0.00 0.05 -0.14 -0.04 7.15 7.01 2wh5B1 TYR 28 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.67 2wh5B1 ARG 29 H -0.67 0.17 0.07 -0.55 8.46 7.48 2wh5B1 ARG 29 HA -0.22 0.26 0.91 -0.75 4.34 4.54 2wh5B1 PRO 30 HA -0.04 -0.03 0.29 -0.51 4.44 4.16 2wh5B1 PRO 30 HB2 0.04 0.03 -0.08 -0.04 2.28 2.23 2wh5B1 PRO 30 HB3 0.18 -0.02 0.03 -0.04 2.02 2.16 2wh5B1 PRO 30 HG2 0.03 0.07 0.02 -0.04 2.03 2.10 2wh5B1 PRO 30 HG3 0.13 0.06 -0.02 -0.04 2.03 2.16 2wh5B1 PRO 30 HD2 -0.09 0.09 0.13 -0.04 3.68 3.77 2wh5B1 PRO 30 HD3 -0.08 0.31 0.10 -0.04 3.65 3.95 2wh5B1 SER 31 H 0.01 0.06 0.18 -0.55 8.46 8.16 2wh5B1 SER 31 HA -0.21 0.22 0.71 -0.75 4.49 4.45 2wh5B1 SER 31 HB2 -0.04 -0.03 0.18 -0.04 3.95 4.01 2wh5B1 SER 31 HB3 -0.03 0.15 0.16 -0.04 3.93 4.17 2wh5B1 TYR 32 H -0.21 0.20 0.16 -0.55 8.29 7.89 2wh5B1 TYR 32 HA 0.01 0.14 0.47 -0.75 4.56 4.43 2wh5B1 TYR 32 HB2 -0.03 -0.04 0.16 -0.04 3.06 3.11 2wh5B1 TYR 32 HB3 -0.03 0.04 0.02 -0.04 2.98 2.97 2wh5B1 TYR 32 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 2wh5B1 TYR 32 HE2 -0.01 0.03 0.00 -0.04 6.85 6.83 2wh5B1 GLU 33 H 0.10 0.11 -0.06 -0.55 8.60 8.21 2wh5B1 GLU 33 HA 0.06 0.10 0.38 -0.75 4.29 4.08 2wh5B1 GLU 33 HB2 0.03 0.06 0.08 -0.04 2.09 2.22 2wh5B1 GLU 33 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 2wh5B1 GLU 33 HG2 0.02 0.00 -0.27 -0.04 2.34 2.05 2wh5B1 GLU 33 HG3 0.01 -0.03 -0.20 -0.04 2.34 2.09 2wh5B1 GLU 34 H 0.07 0.06 -0.38 -0.55 8.60 7.80 2wh5B1 GLU 34 HA -0.00 0.05 0.32 -0.75 4.29 3.91 2wh5B1 GLU 34 HB2 0.16 0.02 0.12 -0.04 2.09 2.34 2wh5B1 GLU 34 HB3 0.27 0.06 -0.01 -0.04 1.99 2.27 2wh5B1 GLU 34 HG2 0.05 0.06 0.00 -0.04 2.34 2.42 2wh5B1 GLU 34 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.26 2wh5B1 MET 35 H 0.15 0.49 -0.16 -0.55 8.47 8.41 2wh5B1 MET 35 HA 0.28 0.04 0.45 -0.75 4.52 4.54 2wh5B1 MET 35 HB2 0.18 0.07 0.18 -0.04 2.15 2.53 2wh5B1 MET 35 HB3 0.14 -0.03 -0.02 -0.04 2.03 2.08 2wh5B1 MET 35 HG2 0.11 0.01 0.01 -0.04 2.63 2.71 2wh5B1 MET 35 HG3 0.12 0.02 -0.04 -0.04 2.56 2.61 2wh5B1 MET 35 HE3 0.07 0.03 -0.25 -0.04 2.10 1.91 2wh5B1 LEU 36 H 0.13 0.62 -0.07 -0.55 8.37 8.50 2wh5B1 LEU 36 HA 0.19 -0.00 0.33 -0.75 4.35 4.12 2wh5B1 LEU 36 HB2 0.07 0.04 0.09 -0.04 1.64 1.81 2wh5B1 LEU 36 HB3 0.11 -0.01 0.03 -0.04 1.64 1.72 2wh5B1 LEU 36 HG 0.10 0.04 0.03 -0.04 1.64 1.77 2wh5B1 LEU 36 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.78 2wh5B1 LEU 36 HD23 0.09 0.02 -0.12 -0.04 0.89 0.84 2wh5B1 ARG 37 H 0.04 0.65 -0.15 -0.55 8.46 8.44 2wh5B1 ARG 37 HA -0.20 0.01 0.39 -0.75 4.34 3.79 2wh5B1 ARG 37 HB2 -0.15 0.09 0.18 -0.04 1.90 1.98 2wh5B1 ARG 37 HB3 -0.09 -0.05 0.01 -0.04 1.80 1.63 2wh5B1 ARG 37 HG2 -0.03 0.09 0.05 -0.04 1.67 1.75 2wh5B1 ARG 37 HG3 -0.04 -0.08 -0.05 -0.04 1.67 1.46 2wh5B1 ARG 37 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 2wh5B1 ARG 37 HD3 -0.18 0.01 0.01 -0.04 3.22 3.01 2wh5B1 PHE 38 H 0.11 0.60 -0.08 -0.55 8.34 8.41 2wh5B1 PHE 38 HA 0.14 -0.02 0.39 -0.75 4.62 4.37 2wh5B1 PHE 38 HB2 0.08 0.15 0.17 -0.04 3.15 3.51 2wh5B1 PHE 38 HB3 0.13 -0.03 -0.04 -0.04 3.06 3.08 2wh5B1 PHE 38 HD2 -0.49 0.05 -0.05 -0.04 7.28 6.75 2wh5B1 PHE 38 HE2 -0.21 -0.04 -0.06 -0.04 7.38 7.03 2wh5B1 PHE 38 HZ -0.10 -0.00 -0.15 -0.04 7.32 7.03 2wh5B1 TYR 39 H 0.36 0.66 -0.08 -0.55 8.29 8.67 2wh5B1 TYR 39 HA 0.14 0.00 0.42 -0.75 4.56 4.37 2wh5B1 TYR 39 HB2 0.09 0.02 0.09 -0.04 3.06 3.22 2wh5B1 TYR 39 HB3 0.08 0.06 0.20 -0.04 2.98 3.28 2wh5B1 TYR 39 HD2 0.05 0.03 0.01 -0.04 7.15 7.20 2wh5B1 TYR 39 HE2 0.10 0.05 -0.07 -0.04 6.85 6.89 2wh5B1 SER 40 H 0.11 0.82 -0.04 -0.55 8.46 8.80 2wh5B1 SER 40 HA -0.32 -0.04 0.29 -0.75 4.49 3.67 2wh5B1 SER 40 HB2 -0.06 0.04 -0.09 -0.04 3.95 3.81 2wh5B1 SER 40 HB3 0.07 -0.11 -0.24 -0.04 3.93 3.61 2wh5B1 TYR 41 H -0.01 0.64 -0.09 -0.55 8.29 8.28 2wh5B1 TYR 41 HA 0.04 0.00 0.37 -0.75 4.56 4.21 2wh5B1 TYR 41 HB2 0.34 0.09 0.12 -0.04 3.06 3.57 2wh5B1 TYR 41 HB3 0.28 0.01 0.01 -0.04 2.98 3.24 2wh5B1 TYR 41 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.98 2wh5B1 TYR 41 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.69 2wh5B1 TYR 42 H 0.37 0.55 -0.31 -0.55 8.29 8.35 2wh5B1 TYR 42 HA 0.07 -0.04 0.41 -0.75 4.56 4.25 2wh5B1 TYR 42 HB2 0.27 0.03 0.13 -0.04 3.06 3.45 2wh5B1 TYR 42 HB3 -0.01 0.17 0.24 -0.04 2.98 3.34 2wh5B1 TYR 42 HD2 -0.24 0.01 -0.08 -0.04 7.15 6.80 2wh5B1 TYR 42 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.63 2wh5B1 LYS 43 H -0.43 0.68 0.05 -0.55 8.42 8.17 2wh5B1 LYS 43 HA -0.66 -0.04 0.53 -0.75 4.32 3.40 2wh5B1 LYS 43 HB2 -1.86 0.07 0.14 -0.04 1.87 0.18 2wh5B1 LYS 43 HB3 -2.64 -0.02 0.02 -0.04 1.79 -0.89 2wh5B1 LYS 43 HG2 -1.20 0.21 0.08 -0.04 1.46 0.51 2wh5B1 LYS 43 HG3 -1.59 -0.05 -0.02 -0.04 1.46 -0.24 2wh5B1 LYS 43 HD2 -0.50 -0.03 0.02 -0.04 1.69 1.13 2wh5B1 LYS 43 HD3 -0.27 -0.02 -0.01 -0.04 1.68 1.34 2wh5B1 LYS 43 HE2 -0.29 -0.01 -0.02 -0.04 2.99 2.63 2wh5B1 LYS 43 HE3 -0.98 0.02 -0.01 -0.04 2.99 1.98 2wh5B1 GLN 44 H -0.33 0.69 -0.09 -0.55 8.47 8.19 2wh5B1 GLN 44 HA 0.20 0.24 0.13 -0.75 4.36 4.18 2wh5B1 GLN 44 HB2 0.12 0.07 0.07 -0.04 2.15 2.38 2wh5B1 GLN 44 HB3 0.06 -0.00 0.02 -0.04 2.02 2.05 2wh5B1 GLN 44 HG2 0.10 -0.11 -0.15 -0.04 2.40 2.20 2wh5B1 GLN 44 HG3 0.06 -0.03 -0.25 -0.04 2.39 2.13 2wh5B1 GLN 44 HE21 0.03 0.43 -0.03 -0.04 6.97 7.36 2wh5B1 GLN 44 HE22 0.05 0.34 -0.13 -0.04 7.69 7.90 2wh5B1 ALA 45 H -0.20 0.43 -0.43 -0.55 8.40 7.65 2wh5B1 ALA 45 HA -0.23 -0.05 0.50 -0.75 4.34 3.80 2wh5B1 ALA 45 HB3 -0.57 -0.03 0.03 -0.04 1.41 0.80 2wh5B1 THR 46 H -0.39 0.57 -0.03 -0.55 8.28 7.88 2wh5B1 THR 46 HA -0.20 0.07 0.82 -0.75 4.39 4.33 2wh5B1 THR 46 HB -0.21 -0.07 0.04 -0.04 4.32 4.04 2wh5B1 THR 46 HG23 -0.48 -0.02 0.00 -0.04 1.22 0.69 2wh5B1 MET 47 H -0.21 0.62 0.20 -0.55 8.47 8.54 2wh5B1 MET 47 HA 0.00 0.10 0.64 -0.75 4.52 4.51 2wh5B1 MET 47 HB2 0.02 0.10 0.03 -0.04 2.15 2.26 2wh5B1 MET 47 HB3 0.18 -0.05 0.09 -0.04 2.03 2.20 2wh5B1 MET 47 HG2 -0.00 -0.01 -0.06 -0.04 2.63 2.51 2wh5B1 MET 47 HG3 -0.13 -0.05 -0.01 -0.04 2.56 2.33 2wh5B1 MET 47 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 2wh5B1 GLY 48 H 0.00 0.21 -0.31 -0.55 8.43 7.78 2wh5B1 GLY 48 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 2wh5B1 GLY 48 HA3 0.07 0.07 0.65 -0.51 4.01 4.28 2wh5B1 PRO 49 HA 0.02 0.10 0.41 -0.51 4.44 4.47 2wh5B1 PRO 49 HB2 -0.08 -0.07 -0.11 -0.04 2.28 1.99 2wh5B1 PRO 49 HB3 -0.08 0.17 0.00 -0.04 2.02 2.06 2wh5B1 PRO 49 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.97 2wh5B1 PRO 49 HG3 0.00 0.13 0.07 -0.04 2.03 2.19 2wh5B1 PRO 49 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2wh5B1 PRO 49 HD3 0.03 0.07 0.19 -0.04 3.65 3.90 2wh5B1 CYS 50 H -0.68 0.18 0.07 -0.55 8.50 7.52 2wh5B1 CYS 50 HA -1.53 0.04 0.47 -0.75 4.58 2.80 2wh5B1 CYS 50 HB2 -3.51 0.01 -0.04 -0.04 2.97 -0.61 2wh5B1 CYS 50 HB3 -1.29 0.00 0.10 -0.04 2.97 1.73 2wh5B1 LEU 51 H -0.32 0.18 0.18 -0.55 8.37 7.86 2wh5B1 LEU 51 HA -0.09 0.20 0.73 -0.75 4.35 4.43 2wh5B1 LEU 51 HB2 -0.05 0.03 0.01 -0.04 1.64 1.59 2wh5B1 LEU 51 HB3 -0.02 -0.06 0.15 -0.04 1.64 1.67 2wh5B1 LEU 51 HG -0.10 0.07 -0.37 -0.04 1.64 1.19 2wh5B1 LEU 51 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2wh5B1 LEU 51 HD23 -0.05 0.02 0.00 -0.04 0.89 0.82 2wh5B1 VAL 52 H -0.18 0.00 0.04 -0.55 8.24 7.55 2wh5B1 VAL 52 HA 0.09 0.12 0.56 -0.75 4.13 4.15 2wh5B1 VAL 52 HB 0.19 0.04 0.11 -0.04 2.12 2.42 2wh5B1 VAL 52 HG13 0.15 -0.02 0.03 -0.04 0.97 1.09 2wh5B1 VAL 52 HG23 0.25 0.02 -0.10 -0.04 0.95 1.08 2wh5B1 PRO 53 HA -0.01 0.04 0.43 -0.51 4.44 4.39 2wh5B1 PRO 53 HB2 0.03 -0.01 -0.05 -0.04 2.28 2.20 2wh5B1 PRO 53 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 2wh5B1 PRO 53 HG2 0.05 0.01 0.06 -0.04 2.03 2.10 2wh5B1 PRO 53 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 2wh5B1 PRO 53 HD2 0.12 0.08 0.17 -0.04 3.68 4.00 2wh5B1 PRO 53 HD3 0.09 0.13 0.22 -0.04 3.65 4.05 2wh5B1 ARG 54 H -0.31 0.10 0.13 -0.55 8.46 7.83 2wh5B1 ARG 54 HA -0.82 0.20 0.80 -0.75 4.34 3.76 2wh5B1 ARG 54 HB2 -2.19 0.04 0.01 -0.04 1.90 -0.28 2wh5B1 ARG 54 HB3 -0.78 -0.06 0.09 -0.04 1.80 1.01 2wh5B1 ARG 54 HG2 -0.59 0.22 -0.12 -0.04 1.67 1.13 2wh5B1 ARG 54 HG3 -1.42 -0.04 0.03 -0.04 1.67 0.20 2wh5B1 ARG 54 HD2 -1.75 0.00 -0.03 -0.04 3.22 1.40 2wh5B1 ARG 54 HD3 -0.60 -0.04 -0.04 -0.04 3.22 2.49 2wh5B1 PRO 55 HA -0.07 0.02 0.40 -0.51 4.44 4.28 2wh5B1 PRO 55 HB2 -0.07 0.05 -0.10 -0.04 2.28 2.11 2wh5B1 PRO 55 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2wh5B1 PRO 55 HG2 0.06 -0.04 -0.13 -0.04 2.03 1.88 2wh5B1 PRO 55 HG3 0.04 0.06 -0.00 -0.04 2.03 2.09 2wh5B1 PRO 55 HD2 -0.11 0.09 0.08 -0.04 3.68 3.70 2wh5B1 PRO 55 HD3 -0.04 0.34 0.20 -0.04 3.65 4.11 2wh5B1 GLY 56 H -0.02 0.04 0.08 -0.55 8.43 7.99 2wh5B1 GLY 56 HA2 -0.05 0.27 0.68 -0.51 4.01 4.39 2wh5B1 GLY 56 HA3 0.02 -0.03 0.37 -0.51 4.01 3.87 2wh5B1 PHE 57 H 0.11 0.17 0.12 -0.55 8.34 8.19 2wh5B1 PHE 57 HA -0.21 0.11 0.28 -0.75 4.62 4.05 2wh5B1 PHE 57 HB2 -0.22 0.04 0.13 -0.04 3.15 3.06 2wh5B1 PHE 57 HB3 -0.36 -0.03 0.11 -0.04 3.06 2.73 2wh5B1 PHE 57 HD2 -1.22 -0.01 -0.04 -0.04 7.28 5.97 2wh5B1 PHE 57 HE2 -0.91 0.01 -0.02 -0.04 7.38 6.42 2wh5B1 PHE 57 HZ -0.39 0.01 -0.01 -0.04 7.32 6.89 2wh5B1 TRP 58 H 0.20 0.05 -0.24 -0.55 7.97 7.44 2wh5B1 TRP 58 HA -0.28 0.16 0.43 -0.75 4.62 4.18 2wh5B1 TRP 58 HB2 0.00 -0.02 0.05 -0.04 3.23 3.22 2wh5B1 TRP 58 HB3 -0.03 0.04 0.17 -0.04 3.23 3.37 2wh5B1 TRP 58 HD1 0.13 -0.03 0.01 -0.04 7.22 7.29 2wh5B1 TRP 58 HE1 0.13 0.02 -0.00 -0.04 10.20 10.30 2wh5B1 TRP 58 HE3 -0.05 0.01 0.05 -0.04 7.59 7.55 2wh5B1 TRP 58 HZ2 0.12 0.01 -0.01 -0.04 7.44 7.52 2wh5B1 TRP 58 HZ3 0.03 0.01 0.01 -0.04 7.13 7.14 2wh5B1 TRP 58 HH2 0.11 0.01 -0.00 -0.04 7.19 7.27 2wh5B1 ASP 59 H -0.09 0.43 -0.70 -0.55 8.40 7.49 2wh5B1 ASP 59 HA -0.04 0.17 0.71 -0.75 4.63 4.71 2wh5B1 ASP 59 HB2 0.03 0.09 -0.12 -0.04 2.71 2.67 2wh5B1 ASP 59 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.67 2wh5B1 PRO 60 HA -0.51 0.11 0.32 -0.51 4.44 3.85 2wh5B1 PRO 60 HB2 -0.21 -0.00 0.00 -0.04 2.28 2.03 2wh5B1 PRO 60 HB3 -0.33 0.06 0.07 -0.04 2.02 1.78 2wh5B1 PRO 60 HG2 -0.17 0.05 0.05 -0.04 2.03 1.91 2wh5B1 PRO 60 HG3 -0.37 0.16 0.10 -0.04 2.03 1.88 2wh5B1 PRO 60 HD2 -0.12 0.08 0.02 -0.04 3.68 3.63 2wh5B1 PRO 60 HD3 -0.21 0.18 -0.34 -0.04 3.65 3.25 2wh5B1 ILE 61 H -0.14 0.17 -0.16 -0.55 8.25 7.57 2wh5B1 ILE 61 HA -0.01 0.07 0.48 -0.75 4.18 3.97 2wh5B1 ILE 61 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 2wh5B1 ILE 61 HG12 0.01 0.03 0.02 -0.04 1.49 1.50 2wh5B1 ILE 61 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.11 2wh5B1 ILE 61 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 2wh5B1 ILE 61 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 2wh5B1 GLY 62 H -0.07 0.09 -0.22 -0.55 8.43 7.67 2wh5B1 GLY 62 HA2 0.04 0.04 0.49 -0.51 4.01 4.07 2wh5B1 GLY 62 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 2wh5B1 ARG 63 H -0.18 0.47 -0.13 -0.55 8.46 8.07 2wh5B1 ARG 63 HA 0.04 0.06 0.48 -0.75 4.34 4.16 2wh5B1 ARG 63 HB2 -0.40 0.06 0.08 -0.04 1.90 1.60 2wh5B1 ARG 63 HB3 -0.10 -0.05 -0.03 -0.04 1.80 1.58 2wh5B1 ARG 63 HG2 -0.14 0.17 -0.09 -0.04 1.67 1.56 2wh5B1 ARG 63 HG3 -0.16 0.04 -0.24 -0.04 1.67 1.27 2wh5B1 ARG 63 HD2 -0.13 -0.06 -0.11 -0.04 3.22 2.89 2wh5B1 ARG 63 HD3 -0.11 -0.02 -0.22 -0.04 3.22 2.83 2wh5B1 TYR 64 H -0.26 0.56 -0.07 -0.55 8.29 7.97 2wh5B1 TYR 64 HA 0.08 0.03 0.38 -0.75 4.56 4.29 2wh5B1 TYR 64 HB2 -0.03 0.03 0.13 -0.04 3.06 3.14 2wh5B1 TYR 64 HB3 -0.00 -0.05 0.05 -0.04 2.98 2.93 2wh5B1 TYR 64 HD2 -0.04 -0.03 -0.08 -0.04 7.15 6.96 2wh5B1 TYR 64 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 2wh5B1 LYS 65 H 0.10 0.61 -0.11 -0.55 8.42 8.47 2wh5B1 LYS 65 HA 0.12 -0.01 0.47 -0.75 4.32 4.14 2wh5B1 LYS 65 HB2 0.05 0.13 0.22 -0.04 1.87 2.23 2wh5B1 LYS 65 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 2wh5B1 LYS 65 HG2 -0.72 -0.04 0.02 -0.04 1.46 0.68 2wh5B1 LYS 65 HG3 -0.13 0.01 0.06 -0.04 1.46 1.36 2wh5B1 LYS 65 HD2 -0.25 -0.04 -0.04 -0.04 1.69 1.32 2wh5B1 LYS 65 HD3 -0.11 -0.02 -0.12 -0.04 1.68 1.38 2wh5B1 LYS 65 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.83 2wh5B1 LYS 65 HE3 -1.01 -0.00 -0.02 -0.04 2.99 1.92 2wh5B1 TRP 66 H 0.40 0.60 -0.09 -0.55 7.97 8.33 2wh5B1 TRP 66 HA 0.34 -0.00 0.40 -0.75 4.62 4.60 2wh5B1 TRP 66 HB2 0.11 0.09 0.18 -0.04 3.23 3.57 2wh5B1 TRP 66 HB3 0.06 0.04 0.18 -0.04 3.23 3.47 2wh5B1 TRP 66 HD1 0.08 0.03 -0.06 -0.04 7.22 7.23 2wh5B1 TRP 66 HE1 -0.12 0.38 -0.30 -0.04 10.20 10.12 2wh5B1 TRP 66 HE3 0.02 0.05 -0.34 -0.04 7.59 7.29 2wh5B1 TRP 66 HZ2 -0.11 0.08 -0.12 -0.04 7.44 7.25 2wh5B1 TRP 66 HZ3 -0.02 -0.02 -0.07 -0.04 7.13 6.99 2wh5B1 TRP 66 HH2 -0.06 -0.01 -0.05 -0.04 7.19 7.03 2wh5B1 ASP 67 H 0.46 0.86 0.01 -0.55 8.40 9.18 2wh5B1 ASP 67 HA 0.34 -0.01 0.38 -0.75 4.63 4.58 2wh5B1 ASP 67 HB2 0.27 0.07 0.14 -0.04 2.71 3.15 2wh5B1 ASP 67 HB3 0.20 -0.07 -0.00 -0.04 2.70 2.79 2wh5B1 ALA 68 H 0.24 0.50 -0.40 -0.55 8.40 8.19 2wh5B1 ALA 68 HA 0.08 -0.01 0.32 -0.75 4.34 3.98 2wh5B1 ALA 68 HB3 0.18 0.01 0.11 -0.04 1.41 1.66 2wh5B1 TRP 69 H 0.33 0.59 0.03 -0.55 7.97 8.37 2wh5B1 TRP 69 HA -0.14 -0.01 0.51 -0.75 4.62 4.24 2wh5B1 TRP 69 HB2 -0.07 -0.02 0.13 -0.04 3.23 3.23 2wh5B1 TRP 69 HB3 -0.22 0.10 0.22 -0.04 3.23 3.28 2wh5B1 TRP 69 HD1 -0.16 -0.03 0.08 -0.04 7.22 7.07 2wh5B1 TRP 69 HE1 -0.13 0.36 -0.17 -0.04 10.20 10.22 2wh5B1 TRP 69 HE3 -0.01 0.01 -0.04 -0.04 7.59 7.51 2wh5B1 TRP 69 HZ2 -0.08 0.29 -0.39 -0.04 7.44 7.22 2wh5B1 TRP 69 HZ3 0.07 -0.02 -0.03 -0.04 7.13 7.12 2wh5B1 TRP 69 HH2 -0.00 -0.01 -0.06 -0.04 7.19 7.08 2wh5B1 ASN 70 H -0.40 0.76 -0.03 -0.55 8.53 8.31 2wh5B1 ASN 70 HA -0.65 -0.01 0.40 -0.75 4.76 3.75 2wh5B1 ASN 70 HB2 -1.86 0.02 0.09 -0.04 2.88 1.08 2wh5B1 ASN 70 HB3 -0.56 0.05 0.08 -0.04 2.79 2.32 2wh5B1 ASN 70 HD21 0.01 -0.05 -0.02 -0.04 7.03 6.93 2wh5B1 ASN 70 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.62 2wh5B1 SER 71 H -0.07 0.41 -0.52 -0.55 8.46 7.73 2wh5B1 SER 71 HA -0.04 -0.02 0.31 -0.75 4.49 3.98 2wh5B1 SER 71 HB2 0.00 -0.13 0.11 -0.04 3.95 3.90 2wh5B1 SER 71 HB3 0.01 0.17 0.16 -0.04 3.93 4.23 2wh5B1 LEU 72 H -0.02 0.54 -0.38 -0.55 8.37 7.96 2wh5B1 LEU 72 HA 0.02 0.03 0.64 -0.75 4.35 4.28 2wh5B1 LEU 72 HB2 0.09 0.18 0.04 -0.04 1.64 1.92 2wh5B1 LEU 72 HB3 0.08 -0.13 0.08 -0.04 1.64 1.63 2wh5B1 LEU 72 HG 0.01 0.18 0.06 -0.04 1.64 1.85 2wh5B1 LEU 72 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.71 2wh5B1 LEU 72 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 2wh5B1 GLY 73 H -0.08 0.53 -0.35 -0.55 8.43 7.99 2wh5B1 GLY 73 HA2 -0.09 0.09 0.35 -0.51 4.01 3.85 2wh5B1 GLY 73 HA3 -0.04 -0.10 0.42 -0.51 4.01 3.79 2wh5B1 LYS 74 H -0.02 0.07 0.20 -0.55 8.42 8.12 2wh5B1 LYS 74 HA -0.02 0.21 0.62 -0.75 4.32 4.37 2wh5B1 LYS 74 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 2wh5B1 LYS 74 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.88 2wh5B1 LYS 74 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 2wh5B1 LYS 74 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 2wh5B1 LYS 74 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2wh5B1 LYS 74 HD3 -0.04 0.12 -0.18 -0.04 1.68 1.54 2wh5B1 LYS 74 HE2 -0.06 0.00 -0.11 -0.04 2.99 2.78 2wh5B1 LYS 74 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2wh5B1 MET 75 H 0.01 0.50 -0.15 -0.55 8.47 8.28 2wh5B1 MET 75 HA 0.01 -0.10 0.46 -0.75 4.52 4.13 2wh5B1 MET 75 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 2wh5B1 MET 75 HB3 0.05 0.14 0.06 -0.04 2.03 2.23 2wh5B1 MET 75 HG2 0.03 0.23 -0.41 -0.04 2.63 2.44 2wh5B1 MET 75 HG3 0.03 -0.16 -0.02 -0.04 2.56 2.37 2wh5B1 MET 75 HE3 0.13 -0.00 -0.03 -0.04 2.10 2.16 2wh5B1 SER 76 H -0.00 -0.02 0.21 -0.55 8.46 8.10 2wh5B1 SER 76 HA -0.01 0.26 0.43 -0.75 4.49 4.41 2wh5B1 SER 76 HB2 -0.03 -0.05 0.21 -0.04 3.95 4.04 2wh5B1 SER 76 HB3 -0.02 0.12 0.19 -0.04 3.93 4.18 2wh5B1 ARG 77 H -0.04 0.18 0.21 -0.55 8.46 8.25 2wh5B1 ARG 77 HA -0.11 0.25 0.41 -0.75 4.34 4.14 2wh5B1 ARG 77 HB2 -0.07 -0.11 0.21 -0.04 1.90 1.89 2wh5B1 ARG 77 HB3 -0.14 0.02 0.06 -0.04 1.80 1.70 2wh5B1 ARG 77 HG2 -0.13 0.30 0.16 -0.04 1.67 1.97 2wh5B1 ARG 77 HG3 -0.06 -0.01 0.10 -0.04 1.67 1.66 2wh5B1 ARG 77 HD2 -0.05 -0.12 0.05 -0.04 3.22 3.06 2wh5B1 ARG 77 HD3 -0.08 -0.05 0.08 -0.04 3.22 3.12 2wh5B1 GLU 78 H -0.06 0.08 -0.05 -0.55 8.60 8.02 2wh5B1 GLU 78 HA -0.11 0.13 0.40 -0.75 4.29 3.96 2wh5B1 GLU 79 H -0.05 0.06 -0.38 -0.55 8.60 7.68 2wh5B1 GLU 79 HA -0.05 0.06 0.38 -0.75 4.29 3.93 2wh5B1 GLU 79 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.04 2wh5B1 GLU 79 HB3 -0.01 0.14 0.04 -0.04 1.99 2.12 2wh5B1 GLU 79 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 2wh5B1 GLU 79 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 2wh5B1 ALA 80 H -0.06 0.54 -0.22 -0.55 8.40 8.12 2wh5B1 ALA 80 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2wh5B1 ALA 80 HB3 -0.01 0.09 -0.02 -0.04 1.41 1.44 2wh5B1 MET 81 H -0.21 0.56 -0.18 -0.55 8.47 8.09 2wh5B1 MET 81 HA -0.43 0.04 0.41 -0.75 4.52 3.79 2wh5B1 MET 81 HB2 -0.19 0.12 0.21 -0.04 2.15 2.25 2wh5B1 MET 81 HB3 -0.15 -0.10 0.04 -0.04 2.03 1.78 2wh5B1 MET 81 HG2 -1.81 -0.07 0.05 -0.04 2.63 0.76 2wh5B1 MET 81 HG3 -0.60 0.23 0.12 -0.04 2.56 2.27 2wh5B1 MET 81 HE3 -0.34 -0.00 -0.01 -0.04 2.10 1.70 2wh5B1 SER 82 H -0.07 0.52 -0.13 -0.55 8.46 8.23 2wh5B1 SER 82 HA 0.02 -0.00 0.32 -0.75 4.49 4.07 2wh5B1 SER 82 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2wh5B1 SER 82 HB3 -0.04 0.18 0.18 -0.04 3.93 4.21 2wh5B1 ALA 83 H -0.15 0.46 -0.38 -0.55 8.40 7.78 2wh5B1 ALA 83 HA -0.24 0.02 0.60 -0.75 4.34 3.97 2wh5B1 ALA 83 HB3 -0.68 0.04 0.09 -0.04 1.41 0.83 2wh5B1 TYR 84 H 0.00 0.57 -0.16 -0.55 8.29 8.15 2wh5B1 TYR 84 HA -0.00 0.02 0.49 -0.75 4.56 4.32 2wh5B1 TYR 84 HB2 0.25 0.11 0.06 -0.04 3.06 3.44 2wh5B1 TYR 84 HB3 0.36 0.14 0.14 -0.04 2.98 3.58 2wh5B1 TYR 84 HD2 0.34 -0.01 -0.17 -0.04 7.15 7.27 2wh5B1 TYR 84 HE2 0.20 0.06 -0.14 -0.04 6.85 6.93 2wh5B1 ILE 85 H 0.17 0.42 -0.20 -0.55 8.25 8.09 2wh5B1 ILE 85 HA 0.17 0.05 0.52 -0.75 4.18 4.17 2wh5B1 ILE 85 HB 0.08 0.14 0.12 -0.04 1.89 2.19 2wh5B1 ILE 85 HG12 0.18 -0.02 -0.09 -0.04 1.49 1.53 2wh5B1 ILE 85 HG13 0.32 0.09 -0.04 -0.04 1.21 1.54 2wh5B1 ILE 85 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.80 2wh5B1 ILE 85 HD13 0.12 -0.05 -0.16 -0.04 0.88 0.75 2wh5B1 THR 86 H -0.05 0.33 -0.35 -0.55 8.28 7.66 2wh5B1 THR 86 HA -0.03 0.02 0.45 -0.75 4.39 4.07 2wh5B1 THR 86 HB -0.13 0.13 0.23 -0.04 4.32 4.51 2wh5B1 THR 86 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.06 2wh5B1 GLU 87 H -0.17 0.51 -0.19 -0.55 8.60 8.21 2wh5B1 GLU 87 HA -0.16 0.02 0.46 -0.75 4.29 3.86 2wh5B1 GLU 87 HB2 -0.22 0.07 0.08 -0.04 2.09 1.98 2wh5B1 GLU 87 HB3 -0.57 0.11 0.08 -0.04 1.99 1.57 2wh5B1 GLU 87 HG2 -1.27 0.02 -0.06 -0.04 2.34 0.98 2wh5B1 GLU 87 HG3 -0.85 -0.05 -0.14 -0.04 2.34 1.26 2wh5B1 MET 88 H -0.06 0.51 -0.22 -0.55 8.47 8.15 2wh5B1 MET 88 HA 0.28 0.01 0.43 -0.75 4.52 4.48 2wh5B1 MET 88 HB2 0.11 0.10 0.16 -0.04 2.15 2.48 2wh5B1 MET 88 HB3 0.07 0.21 0.20 -0.04 2.03 2.47 2wh5B1 MET 88 HG2 0.06 -0.03 -0.01 -0.04 2.63 2.62 2wh5B1 MET 88 HG3 0.05 -0.06 -0.14 -0.04 2.56 2.37 2wh5B1 MET 88 HE3 0.08 0.04 -0.02 -0.04 2.10 2.16 2wh5B1 LYS 89 H -0.00 0.47 -0.31 -0.55 8.42 8.02 2wh5B1 LYS 89 HA 0.00 0.02 0.35 -0.75 4.32 3.93 2wh5B1 LYS 89 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 2wh5B1 LYS 89 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.69 2wh5B1 LYS 89 HG2 0.00 -0.04 0.02 -0.04 1.46 1.39 2wh5B1 LYS 89 HG3 0.01 0.11 0.04 -0.04 1.46 1.58 2wh5B1 LYS 89 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2wh5B1 LYS 89 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2wh5B1 LYS 89 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2wh5B1 LYS 89 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2wh5B1 LEU 90 H -0.03 0.46 -0.17 -0.55 8.37 8.08 2wh5B1 LEU 90 HA -0.02 0.00 0.35 -0.75 4.35 3.93 2wh5B1 LEU 90 HB2 -0.04 0.07 0.16 -0.04 1.64 1.79 2wh5B1 LEU 90 HB3 -0.06 0.11 0.20 -0.04 1.64 1.86 2wh5B1 LEU 90 HG -0.02 -0.04 -0.12 -0.04 1.64 1.43 2wh5B1 LEU 90 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 2wh5B1 LEU 90 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2wh5B1 VAL 91 H 0.01 0.61 -0.19 -0.55 8.24 8.11 2wh5B1 VAL 91 HA -0.04 0.01 0.43 -0.75 4.13 3.78 2wh5B1 VAL 91 HB 0.19 0.13 0.10 -0.04 2.12 2.49 2wh5B1 VAL 91 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2wh5B1 VAL 91 HG23 0.12 -0.01 -0.00 -0.04 0.95 1.02 2wh5B1 ALA 92 H -0.01 0.65 -0.08 -0.55 8.40 8.41 2wh5B1 ALA 92 HA -0.09 0.00 0.43 -0.75 4.34 3.93 2wh5B1 ALA 92 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2wh5B1 GLN 93 H -0.04 0.51 -0.32 -0.55 8.47 8.07 2wh5B1 GLN 93 HA -0.04 -0.00 0.34 -0.75 4.36 3.91 2wh5B1 GLN 93 HB2 -0.02 0.07 0.11 -0.04 2.15 2.26 2wh5B1 GLN 93 HB3 -0.03 0.17 0.11 -0.04 2.02 2.23 2wh5B1 GLN 93 HG2 -0.02 -0.03 -0.01 -0.04 2.40 2.30 2wh5B1 GLN 93 HG3 -0.02 -0.02 -0.12 -0.04 2.39 2.18 2wh5B1 GLN 93 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2wh5B1 GLN 93 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 2wh5B1 LYS 94 H -0.09 0.32 -0.21 -0.55 8.42 7.89 2wh5B1 LYS 94 HA -0.04 -0.00 0.52 -0.75 4.32 4.04 2wh5B1 LYS 94 HB2 -0.17 0.13 0.17 -0.04 1.87 1.96 2wh5B1 LYS 94 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.67 2wh5B1 LYS 94 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 2wh5B1 LYS 94 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 2wh5B1 VAL 95 H -0.25 0.46 -0.15 -0.55 8.24 7.74 2wh5B1 VAL 95 HA -0.18 0.03 0.43 -0.75 4.13 3.65 2wh5B1 VAL 95 HB -0.19 0.12 0.16 -0.04 2.12 2.18 2wh5B1 VAL 95 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 2wh5B1 VAL 95 HG23 -0.57 -0.02 -0.01 -0.04 0.95 0.31 2wh5B1 ILE 96 H -0.08 0.37 -0.21 -0.55 8.25 7.78 2wh5B1 ILE 96 HA -0.03 0.01 0.48 -0.75 4.18 3.89 2wh5B1 ILE 96 HB -0.03 0.11 0.10 -0.04 1.89 2.03 2wh5B1 ILE 96 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.38 2wh5B1 ILE 96 HG13 -0.04 0.22 0.02 -0.04 1.21 1.37 2wh5B1 ILE 96 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2wh5B1 ILE 96 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 2wh5B1 ASP 97 H -0.03 0.25 -0.41 -0.55 8.40 7.66 2wh5B1 ASP 97 HA -0.00 0.13 0.59 -0.75 4.63 4.59 2wh5B1 ASP 97 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 2wh5B1 ASP 97 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.64