============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 5 1.000 -30.689 16.715 -57.941 -99.200 -91.000 TYR 26 0.840 -21.199 21.261 -45.457 -99.200 -91.000 TRP 46 1.040 -21.153 -0.315 -42.557 -99.200 -91.000 TRP6 46 1.020 -22.511 -1.104 -40.793 -99.200 -91.000 TYR 64 0.840 -19.764 3.707 -19.284 -99.200 -91.000 HIS 66 0.900 -17.251 4.796 -12.461 -99.200 -91.000 HIS 67 0.900 -19.552 7.105 -9.476 -99.200 -91.000 HIS 80 0.900 -17.367 -11.868 -22.306 -99.200 -91.000 HIS 85 0.900 -14.590 -11.170 -33.634 -99.200 -91.000 HIS 91 0.900 -12.435 2.314 -21.329 -99.200 -91.000 HIS 93 0.900 -13.234 10.610 -14.369 -99.200 -91.000 HIS 97 0.900 -21.897 10.645 -10.058 -99.200 -91.000 PHE 110 1.000 -27.416 -9.125 -41.001 -99.200 -91.000 PHE 127 1.000 -23.585 10.211 -27.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wvdB1 SER 9 HA 0.01 -0.05 0.17 -0.75 4.49 3.87 2wvdB1 SER 9 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2wvdB1 SER 9 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2wvdB1 ILE 10 H 0.02 0.11 0.09 -0.55 8.25 7.92 2wvdB1 ILE 10 HA 0.03 0.14 0.83 -0.75 4.18 4.43 2wvdB1 ILE 10 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 2wvdB1 ILE 10 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2wvdB1 ILE 10 HG13 0.02 0.02 0.02 -0.04 1.21 1.23 2wvdB1 ILE 10 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.68 2wvdB1 ILE 10 HD13 0.02 0.02 -0.19 -0.04 0.88 0.68 2wvdB1 ILE 11 H 0.05 0.23 0.20 -0.55 8.25 8.18 2wvdB1 ILE 11 HA 0.03 0.17 0.87 -0.75 4.18 4.50 2wvdB1 ILE 11 HB 0.05 0.03 0.06 -0.04 1.89 2.00 2wvdB1 ILE 11 HG12 0.11 -0.05 -0.28 -0.04 1.49 1.23 2wvdB1 ILE 11 HG13 0.07 0.01 -0.13 -0.04 1.21 1.12 2wvdB1 ILE 11 HG23 0.03 0.02 -0.26 -0.04 0.93 0.68 2wvdB1 ILE 11 HD13 0.05 0.00 -0.00 -0.04 0.88 0.88 2wvdB1 ARG 12 H 0.04 0.18 0.16 -0.55 8.46 8.29 2wvdB1 ARG 12 HA 0.00 0.16 0.93 -0.75 4.34 4.68 2wvdB1 ARG 12 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2wvdB1 ARG 12 HB3 -0.05 0.03 -0.00 -0.04 1.80 1.74 2wvdB1 ARG 12 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 2wvdB1 ARG 12 HG3 -0.00 -0.01 -0.23 -0.04 1.67 1.38 2wvdB1 ARG 12 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2wvdB1 ARG 12 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2wvdB1 PHE 13 H -0.20 0.23 0.17 -0.55 8.34 7.98 2wvdB1 PHE 13 HA -0.00 0.17 0.56 -0.75 4.62 4.60 2wvdB1 PHE 13 HB2 -0.00 0.01 0.11 -0.04 3.15 3.23 2wvdB1 PHE 13 HB3 -0.00 0.05 -0.07 -0.04 3.06 3.00 2wvdB1 PHE 13 HD2 -0.00 0.09 -0.19 -0.04 7.28 7.14 2wvdB1 PHE 13 HE2 -0.00 0.01 -0.10 -0.04 7.38 7.24 2wvdB1 PHE 13 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 2wvdB1 SER 14 H 0.18 0.17 0.11 -0.55 8.46 8.38 2wvdB1 SER 14 HA -0.12 0.14 0.79 -0.75 4.49 4.55 2wvdB1 SER 14 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 2wvdB1 SER 14 HB3 0.01 0.02 -0.11 -0.04 3.93 3.82 2wvdB1 VAL 15 H -0.09 0.20 0.17 -0.55 8.24 7.96 2wvdB1 VAL 15 HA 0.08 0.19 0.89 -0.75 4.13 4.54 2wvdB1 VAL 15 HB -0.07 -0.05 0.10 -0.04 2.12 2.07 2wvdB1 VAL 15 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 2wvdB1 VAL 15 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 2wvdB1 SER 16 H 0.03 0.23 0.09 -0.55 8.46 8.26 2wvdB1 SER 16 HA 0.00 0.12 0.94 -0.75 4.49 4.80 2wvdB1 SER 16 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2wvdB1 SER 16 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 2wvdB1 LEU 17 H -0.00 0.16 0.12 -0.55 8.37 8.09 2wvdB1 LEU 17 HA 0.00 0.21 0.75 -0.75 4.35 4.56 2wvdB1 LEU 17 HB2 -0.01 0.04 -0.15 -0.04 1.64 1.48 2wvdB1 LEU 17 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 2wvdB1 LEU 17 HG -0.01 -0.18 0.11 -0.04 1.64 1.52 2wvdB1 LEU 17 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.91 2wvdB1 LEU 17 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.73 2wvdB1 GLN 18 H -0.00 0.14 0.20 -0.55 8.47 8.26 2wvdB1 GLN 18 HA -0.00 0.28 0.87 -0.75 4.36 4.75 2wvdB1 GLN 18 HB2 -0.00 -0.15 0.05 -0.04 2.15 2.01 2wvdB1 GLN 18 HB3 -0.00 0.06 0.14 -0.04 2.02 2.19 2wvdB1 GLN 18 HG2 0.00 0.17 -0.27 -0.04 2.40 2.26 2wvdB1 GLN 18 HG3 -0.00 -0.07 -0.09 -0.04 2.39 2.18 2wvdB1 GLN 18 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 2wvdB1 GLN 18 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2wvdB1 GLN 19 H -0.00 0.26 0.16 -0.55 8.47 8.33 2wvdB1 GLN 19 HA -0.01 0.08 0.27 -0.75 4.36 3.95 2wvdB1 GLN 19 HB2 -0.00 0.06 0.17 -0.04 2.15 2.33 2wvdB1 GLN 19 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 2wvdB1 GLN 19 HG2 -0.00 0.07 0.02 -0.04 2.40 2.44 2wvdB1 GLN 19 HG3 -0.00 0.00 -0.07 -0.04 2.39 2.28 2wvdB1 GLN 19 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.95 2wvdB1 GLN 19 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.65 2wvdB1 ASN 20 H -0.00 0.10 -0.12 -0.55 8.53 7.96 2wvdB1 ASN 20 HA -0.00 0.12 0.40 -0.75 4.76 4.51 2wvdB1 ASN 20 HB2 -0.00 0.09 0.05 -0.04 2.88 2.97 2wvdB1 ASN 20 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 2wvdB1 ASN 20 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 2wvdB1 ASN 20 HD22 -0.00 0.06 -0.06 -0.04 7.74 7.69 2wvdB1 LEU 21 H -0.01 0.05 -0.15 -0.55 8.37 7.72 2wvdB1 LEU 21 HA -0.01 0.12 0.57 -0.75 4.35 4.27 2wvdB1 LEU 21 HB2 -0.01 -0.11 0.21 -0.04 1.64 1.70 2wvdB1 LEU 21 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.61 2wvdB1 LEU 21 HG -0.01 0.05 0.04 -0.04 1.64 1.68 2wvdB1 LEU 21 HD13 -0.00 0.01 0.00 -0.04 0.93 0.89 2wvdB1 LEU 21 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 2wvdB1 LEU 22 H -0.01 0.66 -0.01 -0.55 8.37 8.47 2wvdB1 LEU 22 HA -0.02 0.00 0.38 -0.75 4.35 3.96 2wvdB1 LEU 22 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.56 2wvdB1 LEU 22 HB3 -0.01 0.09 0.06 -0.04 1.64 1.74 2wvdB1 LEU 22 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 2wvdB1 LEU 22 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2wvdB1 LEU 22 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2wvdB1 ASP 23 H -0.01 0.77 -0.05 -0.55 8.40 8.56 2wvdB1 ASP 23 HA -0.01 0.00 0.43 -0.75 4.63 4.30 2wvdB1 ASP 23 HB2 -0.01 0.12 0.16 -0.04 2.71 2.94 2wvdB1 ASP 23 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 2wvdB1 GLU 24 H -0.01 0.41 -0.26 -0.55 8.60 8.19 2wvdB1 GLU 24 HA -0.01 0.04 0.45 -0.75 4.29 4.01 2wvdB1 GLU 24 HB2 -0.01 0.07 0.10 -0.04 2.09 2.20 2wvdB1 GLU 24 HB3 -0.01 -0.03 0.09 -0.04 1.99 2.01 2wvdB1 GLU 24 HG2 -0.01 0.50 0.37 -0.04 2.34 3.16 2wvdB1 GLU 24 HG3 -0.01 -0.08 0.06 -0.04 2.34 2.28 2wvdB1 LEU 25 H -0.02 0.43 -0.14 -0.55 8.37 8.09 2wvdB1 LEU 25 HA -0.05 0.04 0.50 -0.75 4.35 4.09 2wvdB1 LEU 25 HB2 -0.03 0.06 0.14 -0.04 1.64 1.77 2wvdB1 LEU 25 HB3 -0.04 0.06 0.14 -0.04 1.64 1.77 2wvdB1 LEU 25 HG -0.08 -0.05 0.01 -0.04 1.64 1.48 2wvdB1 LEU 25 HD13 -0.07 0.00 -0.00 -0.04 0.93 0.82 2wvdB1 LEU 25 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.79 2wvdB1 ASP 26 H -0.02 0.69 0.00 -0.55 8.40 8.52 2wvdB1 ASP 26 HA -0.01 -0.03 0.44 -0.75 4.63 4.28 2wvdB1 ASP 26 HB2 -0.01 0.13 0.16 -0.04 2.71 2.95 2wvdB1 ASP 26 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 2wvdB1 ASN 27 H -0.01 0.49 -0.28 -0.55 8.53 8.18 2wvdB1 ASN 27 HA 0.00 0.02 0.46 -0.75 4.76 4.49 2wvdB1 ASN 27 HB2 -0.00 0.03 0.11 -0.04 2.88 2.97 2wvdB1 ASN 27 HB3 -0.00 0.11 0.23 -0.04 2.79 3.09 2wvdB1 ASN 27 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.92 2wvdB1 ASN 27 HD22 0.00 0.05 -0.05 -0.04 7.74 7.71 2wvdB1 ARG 28 H -0.01 0.46 -0.22 -0.55 8.46 8.14 2wvdB1 ARG 28 HA 0.03 0.06 0.51 -0.75 4.34 4.19 2wvdB1 ARG 28 HB2 -0.02 0.13 0.15 -0.04 1.90 2.11 2wvdB1 ARG 28 HB3 -0.06 0.03 0.06 -0.04 1.80 1.79 2wvdB1 ARG 28 HG2 0.05 -0.04 0.02 -0.04 1.67 1.65 2wvdB1 ARG 28 HG3 0.02 0.00 0.04 -0.04 1.67 1.70 2wvdB1 ARG 28 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2wvdB1 ARG 28 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.03 2wvdB1 ILE 29 H 0.00 0.38 -0.25 -0.55 8.25 7.83 2wvdB1 ILE 29 HA 0.15 -0.04 0.41 -0.75 4.18 3.94 2wvdB1 ILE 29 HB 0.01 0.16 0.13 -0.04 1.89 2.15 2wvdB1 ILE 29 HG12 -0.01 -0.06 -0.12 -0.04 1.49 1.26 2wvdB1 ILE 29 HG13 -0.07 0.19 0.00 -0.04 1.21 1.29 2wvdB1 ILE 29 HG23 0.06 0.01 -0.31 -0.04 0.93 0.65 2wvdB1 ILE 29 HD13 -0.02 -0.06 -0.27 -0.04 0.88 0.48 2wvdB1 ILE 30 H 0.04 0.32 -0.27 -0.55 8.25 7.79 2wvdB1 ILE 30 HA 0.04 0.14 0.59 -0.75 4.18 4.19 2wvdB1 ILE 30 HB 0.02 0.08 0.10 -0.04 1.89 2.05 2wvdB1 ILE 30 HG12 0.02 0.00 -0.01 -0.04 1.49 1.45 2wvdB1 ILE 30 HG13 0.02 0.02 0.00 -0.04 1.21 1.22 2wvdB1 ILE 30 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 2wvdB1 ILE 30 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2wvdB1 LYS 31 H 0.04 0.28 -0.11 -0.55 8.42 8.08 2wvdB1 LYS 31 HA 0.02 0.07 0.46 -0.75 4.32 4.11 2wvdB1 LYS 31 HB2 0.04 0.02 0.18 -0.04 1.87 2.07 2wvdB1 LYS 31 HB3 0.03 -0.02 0.03 -0.04 1.79 1.78 2wvdB1 LYS 31 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2wvdB1 LYS 31 HG3 0.02 0.13 0.12 -0.04 1.46 1.68 2wvdB1 ASN 32 H 0.11 0.26 -0.32 -0.55 8.53 8.04 2wvdB1 ASN 32 HA 0.02 0.22 0.89 -0.75 4.76 5.13 2wvdB1 ASN 32 HB2 0.35 0.08 0.05 -0.04 2.88 3.32 2wvdB1 ASN 32 HB3 0.05 -0.04 0.08 -0.04 2.79 2.85 2wvdB1 ASN 32 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.01 2wvdB1 ASN 32 HD22 0.15 -0.02 -0.01 -0.04 7.74 7.82 2wvdB1 GLY 33 H 0.05 0.17 -0.28 -0.55 8.43 7.83 2wvdB1 GLY 33 HA2 -0.00 0.06 0.29 -0.51 4.01 3.86 2wvdB1 GLY 33 HA3 -0.06 0.04 0.37 -0.51 4.01 3.85 2wvdB1 TYR 34 H 0.21 0.15 0.01 -0.55 8.29 8.10 2wvdB1 TYR 34 HA -0.00 0.08 0.66 -0.75 4.56 4.53 2wvdB1 TYR 34 HB2 -0.00 -0.01 0.11 -0.04 3.06 3.12 2wvdB1 TYR 34 HB3 -0.01 -0.14 0.05 -0.04 2.98 2.85 2wvdB1 TYR 34 HD2 -0.00 -0.03 -0.09 -0.04 7.15 6.99 2wvdB1 TYR 34 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 2wvdB1 SER 35 H 0.11 0.06 0.18 -0.55 8.46 8.26 2wvdB1 SER 35 HA 0.04 0.25 0.65 -0.75 4.49 4.67 2wvdB1 SER 35 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 2wvdB1 SER 35 HB3 0.02 0.10 0.06 -0.04 3.93 4.06 2wvdB1 SER 36 H 0.10 0.11 0.04 -0.55 8.46 8.16 2wvdB1 SER 36 HA 0.02 0.27 0.72 -0.75 4.49 4.74 2wvdB1 SER 36 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.88 2wvdB1 SER 36 HB3 -0.00 -0.26 0.09 -0.04 3.93 3.71 2wvdB1 ARG 37 H -0.02 0.26 0.15 -0.55 8.46 8.29 2wvdB1 ARG 37 HA -0.06 0.15 0.57 -0.75 4.34 4.24 2wvdB1 ARG 37 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.94 2wvdB1 ARG 37 HB3 -0.06 0.03 0.01 -0.04 1.80 1.74 2wvdB1 ARG 37 HG2 -0.04 0.03 -0.00 -0.04 1.67 1.61 2wvdB1 ARG 37 HG3 -0.02 0.02 0.05 -0.04 1.67 1.67 2wvdB1 ARG 37 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 2wvdB1 ARG 37 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 2wvdB1 SER 38 H -0.03 0.11 -0.04 -0.55 8.46 7.95 2wvdB1 SER 38 HA -0.07 0.11 0.37 -0.75 4.49 4.14 2wvdB1 SER 38 HB2 -0.04 0.00 0.13 -0.04 3.95 4.00 2wvdB1 SER 38 HB3 -0.02 0.02 0.02 -0.04 3.93 3.92 2wvdB1 GLU 39 H 0.01 0.02 -0.26 -0.55 8.60 7.82 2wvdB1 GLU 39 HA 0.04 0.11 0.35 -0.75 4.29 4.04 2wvdB1 GLU 39 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 2wvdB1 GLU 39 HB3 0.14 -0.03 0.12 -0.04 1.99 2.17 2wvdB1 GLU 39 HG2 0.22 0.04 -0.09 -0.04 2.34 2.47 2wvdB1 GLU 39 HG3 0.09 0.05 0.05 -0.04 2.34 2.49 2wvdB1 LEU 40 H -0.06 0.31 -0.33 -0.55 8.37 7.74 2wvdB1 LEU 40 HA -0.45 0.09 0.45 -0.75 4.35 3.68 2wvdB1 LEU 40 HB2 -0.51 0.03 0.11 -0.04 1.64 1.23 2wvdB1 LEU 40 HB3 -0.21 0.04 0.21 -0.04 1.64 1.64 2wvdB1 LEU 40 HG -0.26 -0.03 -0.20 -0.04 1.64 1.11 2wvdB1 LEU 40 HD13 -0.99 -0.00 -0.01 -0.04 0.93 -0.11 2wvdB1 LEU 40 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.58 2wvdB1 VAL 41 H -0.09 0.67 0.08 -0.55 8.24 8.35 2wvdB1 VAL 41 HA -0.05 0.01 0.45 -0.75 4.13 3.79 2wvdB1 VAL 41 HB -0.05 0.08 0.14 -0.04 2.12 2.25 2wvdB1 VAL 41 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.83 2wvdB1 VAL 41 HG23 -0.06 0.00 0.05 -0.04 0.95 0.90 2wvdB1 ARG 42 H -0.01 0.57 -0.24 -0.55 8.46 8.23 2wvdB1 ARG 42 HA 0.05 -0.00 0.42 -0.75 4.34 4.06 2wvdB1 ARG 42 HB2 0.02 0.10 0.13 -0.04 1.90 2.10 2wvdB1 ARG 42 HB3 0.03 0.10 0.14 -0.04 1.80 2.03 2wvdB1 ARG 42 HG2 0.04 0.00 -0.11 -0.04 1.67 1.56 2wvdB1 ARG 42 HG3 0.05 -0.03 0.05 -0.04 1.67 1.71 2wvdB1 ARG 42 HD2 0.04 0.02 -0.02 -0.04 3.22 3.21 2wvdB1 ARG 42 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2wvdB1 ASP 43 H 0.02 0.49 -0.17 -0.55 8.40 8.19 2wvdB1 ASP 43 HA 0.05 0.03 0.55 -0.75 4.63 4.51 2wvdB1 ASP 43 HB2 0.10 0.08 0.19 -0.04 2.71 3.04 2wvdB1 ASP 43 HB3 0.12 -0.04 0.06 -0.04 2.70 2.80 2wvdB1 MET 44 H -0.02 0.55 -0.13 -0.55 8.47 8.32 2wvdB1 MET 44 HA -0.00 0.04 0.54 -0.75 4.52 4.34 2wvdB1 MET 44 HB2 -0.02 0.09 0.27 -0.04 2.15 2.44 2wvdB1 MET 44 HB3 -0.01 -0.05 -0.00 -0.04 2.03 1.93 2wvdB1 MET 44 HG2 -0.04 -0.02 0.03 -0.04 2.63 2.56 2wvdB1 MET 44 HG3 -0.10 0.13 -0.03 -0.04 2.56 2.52 2wvdB1 MET 44 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.92 2wvdB1 ILE 45 H 0.02 0.71 0.07 -0.55 8.25 8.50 2wvdB1 ILE 45 HA 0.02 -0.01 0.42 -0.75 4.18 3.85 2wvdB1 ILE 45 HB 0.05 0.13 0.17 -0.04 1.89 2.20 2wvdB1 ILE 45 HG12 0.06 -0.06 0.06 -0.04 1.49 1.50 2wvdB1 ILE 45 HG13 0.06 0.19 0.15 -0.04 1.21 1.57 2wvdB1 ILE 45 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.79 2wvdB1 ILE 45 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.94 2wvdB1 ARG 46 H 0.03 0.47 -0.28 -0.55 8.46 8.12 2wvdB1 ARG 46 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 2wvdB1 ARG 46 HB2 0.03 0.05 0.14 -0.04 1.90 2.09 2wvdB1 ARG 46 HB3 0.03 0.07 0.18 -0.04 1.80 2.04 2wvdB1 ARG 46 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 2wvdB1 ARG 46 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 2wvdB1 ARG 46 HD2 0.04 0.00 0.00 -0.04 3.22 3.22 2wvdB1 ARG 46 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 2wvdB1 GLU 47 H 0.02 0.49 -0.24 -0.55 8.60 8.32 2wvdB1 GLU 47 HA 0.01 0.03 0.52 -0.75 4.29 4.09 2wvdB1 GLU 47 HB2 0.02 0.15 0.22 -0.04 2.09 2.44 2wvdB1 GLU 47 HB3 0.01 0.05 0.21 -0.04 1.99 2.22 2wvdB1 GLU 47 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2wvdB1 GLU 47 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 2wvdB1 LYS 48 H 0.01 0.63 -0.03 -0.55 8.42 8.47 2wvdB1 LYS 48 HA 0.00 0.01 0.43 -0.75 4.32 4.01 2wvdB1 LYS 48 HB2 0.00 0.06 0.13 -0.04 1.87 2.01 2wvdB1 LYS 48 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 2wvdB1 LYS 48 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 2wvdB1 LYS 48 HG3 0.01 -0.04 -0.07 -0.04 1.46 1.32 2wvdB1 LYS 48 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.71 2wvdB1 LYS 48 HD3 -0.00 0.00 0.02 -0.04 1.68 1.65 2wvdB1 LYS 48 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 2wvdB1 LYS 48 HE3 0.00 -0.05 0.02 -0.04 2.99 2.93 2wvdB1 LEU 49 H 0.01 0.76 0.03 -0.55 8.37 8.63 2wvdB1 LEU 49 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 2wvdB1 LEU 49 HB2 0.02 0.16 0.15 -0.04 1.64 1.92 2wvdB1 LEU 49 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.56 2wvdB1 LEU 49 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 2wvdB1 LEU 49 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2wvdB1 LEU 49 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2wvdB1 VAL 50 H 0.02 0.40 -0.38 -0.55 8.24 7.73 2wvdB1 VAL 50 HA 0.05 0.01 0.49 -0.75 4.13 3.93 2wvdB1 VAL 50 HB 0.02 0.20 0.23 -0.04 2.12 2.52 2wvdB1 VAL 50 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 2wvdB1 VAL 50 HG23 0.03 -0.01 0.07 -0.04 0.95 1.01 2wvdB1 GLU 51 H 0.02 0.44 -0.07 -0.55 8.60 8.45 2wvdB1 GLU 51 HA 0.01 0.03 0.51 -0.75 4.29 4.09 2wvdB1 GLU 51 HB2 -0.00 0.10 0.26 -0.04 2.09 2.40 2wvdB1 GLU 51 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 2wvdB1 GLU 51 HG2 -0.10 -0.05 0.10 -0.04 2.34 2.25 2wvdB1 GLU 51 HG3 -0.03 0.25 0.11 -0.04 2.34 2.62 2wvdB1 ASP 52 H 0.04 0.63 -0.03 -0.55 8.40 8.50 2wvdB1 ASP 52 HA 0.06 0.01 0.41 -0.75 4.63 4.36 2wvdB1 ASP 52 HB2 0.03 0.10 0.13 -0.04 2.71 2.93 2wvdB1 ASP 52 HB3 0.02 -0.06 0.03 -0.04 2.70 2.66 2wvdB1 ASN 53 H 0.07 0.42 -0.29 -0.55 8.53 8.18 2wvdB1 ASN 53 HA 0.03 -0.04 0.46 -0.75 4.76 4.45 2wvdB1 ASN 53 HB2 0.07 0.14 0.15 -0.04 2.88 3.19 2wvdB1 ASN 53 HB3 0.04 -0.04 -0.00 -0.04 2.79 2.75 2wvdB1 ASN 53 HD21 0.02 -0.08 -0.02 -0.04 7.03 6.91 2wvdB1 ASN 53 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2wvdB1 TRP 54 H 0.26 0.40 -0.26 -0.55 7.97 7.82 2wvdB1 TRP 54 HA -0.01 0.02 0.35 -0.75 4.62 4.22 2wvdB1 TRP 54 HB2 -0.01 0.07 0.10 -0.04 3.23 3.34 2wvdB1 TRP 54 HB3 -0.03 0.14 0.14 -0.04 3.23 3.44 2wvdB1 TRP 54 HD1 -0.00 0.01 -0.17 -0.04 7.22 7.02 2wvdB1 TRP 54 HE1 0.00 0.20 0.11 -0.04 10.20 10.47 2wvdB1 TRP 54 HE3 -0.05 0.04 -0.16 -0.04 7.59 7.38 2wvdB1 TRP 54 HZ2 0.00 0.01 -0.33 -0.04 7.44 7.08 2wvdB1 TRP 54 HZ3 -0.06 -0.02 -0.07 -0.04 7.13 6.94 2wvdB1 TRP 54 HH2 -0.01 -0.04 -0.16 -0.04 7.19 6.94 2wvdB1 ALA 55 H 0.23 0.24 -0.28 -0.55 8.40 8.05 2wvdB1 ALA 55 HA -0.38 0.04 0.52 -0.75 4.34 3.77 2wvdB1 ALA 55 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 2wvdB1 GLU 56 H -0.02 0.31 -0.04 -0.55 8.60 8.30 2wvdB1 GLU 56 HA -0.09 0.02 0.29 -0.75 4.29 3.76 2wvdB1 GLU 56 HB2 -0.03 -0.07 0.06 -0.04 2.09 2.01 2wvdB1 GLU 56 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 2wvdB1 GLU 56 HG2 -0.00 0.09 0.09 -0.04 2.34 2.47 2wvdB1 GLU 56 HG3 -0.02 0.00 -0.25 -0.04 2.34 2.03 2wvdB1 ASP 57 H -0.05 0.51 0.01 -0.55 8.40 8.32 2wvdB1 ASP 57 HA -0.03 -0.07 0.57 -0.75 4.63 4.35 2wvdB1 ASP 57 HB2 -0.04 0.25 0.11 -0.04 2.71 2.99 2wvdB1 ASP 57 HB3 -0.03 -0.07 -0.01 -0.04 2.70 2.55 2wvdB1 ASN 58 H -0.03 0.06 0.22 -0.55 8.53 8.23 2wvdB1 ASN 58 HA -0.02 -0.05 0.41 -0.75 4.76 4.34 2wvdB1 ASN 58 HB2 -0.07 0.24 -0.08 -0.04 2.88 2.94 2wvdB1 ASN 58 HB3 -0.04 -0.14 0.20 -0.04 2.79 2.78 2wvdB1 ASN 58 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2wvdB1 ASN 58 HD22 -0.03 0.08 -0.11 -0.04 7.74 7.63 2wvdB1 PRO 59 HA -0.10 0.32 0.29 -0.51 4.44 4.44 2wvdB1 PRO 59 HB2 0.28 -0.07 0.04 -0.04 2.28 2.49 2wvdB1 PRO 59 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2wvdB1 PRO 59 HG2 0.04 -0.06 0.12 -0.04 2.03 2.10 2wvdB1 PRO 59 HG3 -0.03 0.33 0.16 -0.04 2.03 2.45 2wvdB1 PRO 59 HD2 0.02 -0.05 0.19 -0.04 3.68 3.80 2wvdB1 PRO 59 HD3 -0.01 0.07 0.25 -0.04 3.65 3.91 2wvdB1 ASN 60 H 0.06 0.06 -0.12 -0.55 8.53 7.99 2wvdB1 ASN 60 HA 0.03 0.06 0.46 -0.75 4.76 4.55 2wvdB1 ASN 60 HB2 -0.00 -0.01 -0.00 -0.04 2.88 2.82 2wvdB1 ASN 60 HB3 -0.03 0.01 0.09 -0.04 2.79 2.82 2wvdB1 ASN 60 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2wvdB1 ASN 60 HD22 -0.00 0.00 0.03 -0.04 7.74 7.72 2wvdB1 ASP 61 H -0.01 0.24 -0.45 -0.55 8.40 7.64 2wvdB1 ASP 61 HA -0.02 -0.03 0.47 -0.75 4.63 4.30 2wvdB1 ASP 61 HB2 -0.03 -0.09 0.13 -0.04 2.71 2.68 2wvdB1 ASP 61 HB3 -0.07 0.44 0.22 -0.04 2.70 3.25 2wvdB1 GLU 62 H -0.01 0.10 0.17 -0.55 8.60 8.31 2wvdB1 GLU 62 HA -0.00 0.25 0.44 -0.75 4.29 4.22 2wvdB1 GLU 62 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2wvdB1 GLU 62 HB3 0.04 -0.06 0.12 -0.04 1.99 2.05 2wvdB1 GLU 62 HG2 -0.00 0.11 -0.17 -0.04 2.34 2.23 2wvdB1 GLU 62 HG3 -0.00 -0.01 0.09 -0.04 2.34 2.38 2wvdB1 SER 63 H -0.02 0.07 -0.10 -0.55 8.46 7.86 2wvdB1 SER 63 HA 0.01 0.17 0.78 -0.75 4.49 4.69 2wvdB1 SER 63 HB2 0.00 0.03 0.13 -0.04 3.95 4.08 2wvdB1 SER 63 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2wvdB1 LYS 64 H -0.05 0.07 -0.24 -0.55 8.42 7.65 2wvdB1 LYS 64 HA 0.02 0.05 0.57 -0.75 4.32 4.21 2wvdB1 LYS 64 HB2 -0.21 0.14 0.21 -0.04 1.87 1.96 2wvdB1 LYS 64 HB3 -0.18 -0.04 -0.07 -0.04 1.79 1.47 2wvdB1 LYS 64 HG2 -0.76 0.01 0.09 -0.04 1.46 0.75 2wvdB1 LYS 64 HG3 -0.27 -0.11 0.05 -0.04 1.46 1.10 2wvdB1 LYS 64 HD2 -0.47 -0.03 0.16 -0.04 1.69 1.31 2wvdB1 LYS 64 HD3 -1.33 -0.03 0.08 -0.04 1.68 0.36 2wvdB1 LYS 64 HE2 -0.47 0.12 0.14 -0.04 2.99 2.75 2wvdB1 LYS 64 HE3 -0.26 -0.21 0.09 -0.04 2.99 2.56 2wvdB1 ILE 65 H 0.29 0.26 0.34 -0.55 8.25 8.59 2wvdB1 ILE 65 HA 0.18 0.37 1.13 -0.75 4.18 5.11 2wvdB1 ILE 65 HB 0.10 0.08 0.22 -0.04 1.89 2.24 2wvdB1 ILE 65 HG12 0.11 0.02 0.04 -0.04 1.49 1.63 2wvdB1 ILE 65 HG13 0.12 -0.06 -0.42 -0.04 1.21 0.81 2wvdB1 ILE 65 HG23 0.08 0.01 -0.09 -0.04 0.93 0.89 2wvdB1 ILE 65 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.80 2wvdB1 ALA 66 H 0.13 0.45 0.39 -0.55 8.40 8.83 2wvdB1 ALA 66 HA -0.03 0.13 0.93 -0.75 4.34 4.61 2wvdB1 ALA 66 HB3 0.00 -0.01 -0.11 -0.04 1.41 1.26 2wvdB1 VAL 67 H -0.08 0.69 0.39 -0.55 8.24 8.70 2wvdB1 VAL 67 HA -0.00 0.37 1.18 -0.75 4.13 4.92 2wvdB1 VAL 67 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 2wvdB1 VAL 67 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.74 2wvdB1 VAL 67 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.78 2wvdB1 LEU 68 H -0.01 0.68 0.36 -0.55 8.37 8.85 2wvdB1 LEU 68 HA -0.04 0.23 1.05 -0.75 4.35 4.83 2wvdB1 LEU 68 HB2 -0.02 -0.01 -0.07 -0.04 1.64 1.49 2wvdB1 LEU 68 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 2wvdB1 LEU 68 HG -0.02 0.00 -0.41 -0.04 1.64 1.17 2wvdB1 LEU 68 HD13 -0.07 0.04 -0.24 -0.04 0.93 0.62 2wvdB1 LEU 68 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.67 2wvdB1 VAL 69 H -0.02 0.76 0.37 -0.55 8.24 8.80 2wvdB1 VAL 69 HA 0.07 0.27 1.09 -0.75 4.13 4.80 2wvdB1 VAL 69 HB 0.22 -0.05 0.15 -0.04 2.12 2.40 2wvdB1 VAL 69 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.98 2wvdB1 VAL 69 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 2wvdB1 VAL 70 H 0.13 0.60 0.38 -0.55 8.24 8.80 2wvdB1 VAL 70 HA 0.18 0.36 1.10 -0.75 4.13 5.01 2wvdB1 VAL 70 HB 0.15 -0.05 0.09 -0.04 2.12 2.27 2wvdB1 VAL 70 HG13 0.16 0.01 -0.16 -0.04 0.97 0.94 2wvdB1 VAL 70 HG23 0.01 0.00 -0.27 -0.04 0.95 0.65 2wvdB1 ILE 71 H 0.38 0.56 0.31 -0.55 8.25 8.95 2wvdB1 ILE 71 HA 0.09 0.34 1.10 -0.75 4.18 4.96 2wvdB1 ILE 71 HB 0.15 -0.03 0.10 -0.04 1.89 2.07 2wvdB1 ILE 71 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.38 2wvdB1 ILE 71 HG13 0.04 -0.04 -0.27 -0.04 1.21 0.91 2wvdB1 ILE 71 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2wvdB1 ILE 71 HD13 -0.36 -0.00 -0.08 -0.04 0.88 0.39 2wvdB1 TYR 72 H -0.13 0.50 0.37 -0.55 8.29 8.47 2wvdB1 TYR 72 HA 0.04 0.12 0.99 -0.75 4.56 4.95 2wvdB1 TYR 72 HB2 0.05 0.12 -0.03 -0.04 3.06 3.15 2wvdB1 TYR 72 HB3 0.05 0.02 -0.25 -0.04 2.98 2.77 2wvdB1 TYR 72 HD2 0.06 0.04 -0.48 -0.04 7.15 6.73 2wvdB1 TYR 72 HE2 0.10 -0.02 -0.18 -0.04 6.85 6.72 2wvdB1 ASP 73 H 0.17 0.70 0.32 -0.55 8.40 9.04 2wvdB1 ASP 73 HA -0.14 0.11 0.71 -0.75 4.63 4.56 2wvdB1 ASP 73 HB2 0.05 0.13 0.20 -0.04 2.71 3.06 2wvdB1 ASP 73 HB3 0.10 -0.01 0.30 -0.04 2.70 3.04 2wvdB1 HIS 74 H -0.24 0.22 0.03 -0.55 8.41 7.86 2wvdB1 HIS 74 HA 0.29 0.07 0.33 -0.75 4.63 4.56 2wvdB1 HIS 74 HB2 0.13 -0.00 0.04 -0.04 3.26 3.39 2wvdB1 HIS 74 HB3 -0.11 0.02 0.03 -0.04 3.20 3.09 2wvdB1 HIS 74 HD2 0.07 0.02 -1.21 -0.04 6.97 5.80 2wvdB1 HIS 74 HE1 -0.09 0.02 -0.01 -0.04 7.75 7.63 2wvdB1 HIS 75 H -0.39 0.03 -0.24 -0.55 8.41 7.27 2wvdB1 HIS 75 HA 0.15 0.07 0.33 -0.75 4.63 4.42 2wvdB1 HIS 75 HB2 -0.10 -0.05 0.05 -0.04 3.26 3.12 2wvdB1 HIS 75 HB3 -0.00 0.01 -0.01 -0.04 3.20 3.16 2wvdB1 HIS 75 HD2 0.20 0.00 -0.02 -0.04 6.97 7.11 2wvdB1 HIS 75 HE1 -0.50 -0.07 -0.01 -0.04 7.75 7.13 2wvdB1 GLN 76 H 0.15 0.19 -0.43 -0.55 8.47 7.84 2wvdB1 GLN 76 HA 0.11 -0.01 0.37 -0.75 4.36 4.08 2wvdB1 GLN 76 HB2 0.13 0.13 0.10 -0.04 2.15 2.47 2wvdB1 GLN 76 HB3 0.09 0.03 -0.00 -0.04 2.02 2.10 2wvdB1 GLN 76 HG2 0.11 -0.10 0.07 -0.04 2.40 2.45 2wvdB1 GLN 76 HG3 0.10 -0.00 0.15 -0.04 2.39 2.60 2wvdB1 GLN 76 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 2wvdB1 GLN 76 HE22 0.07 -0.02 0.00 -0.04 7.69 7.70 2wvdB1 ARG 77 H 0.07 0.11 0.15 -0.55 8.46 8.24 2wvdB1 ARG 77 HA 0.07 0.08 0.42 -0.75 4.34 4.15 2wvdB1 GLU 78 H 0.06 0.21 0.27 -0.55 8.60 8.60 2wvdB1 GLU 78 HA 0.05 -0.08 0.41 -0.75 4.29 3.91 2wvdB1 GLU 78 HB2 0.03 0.10 0.00 -0.04 2.09 2.17 2wvdB1 GLU 78 HB3 0.02 -0.07 0.26 -0.04 1.99 2.16 2wvdB1 GLU 78 HG2 0.03 0.07 0.07 -0.04 2.34 2.47 2wvdB1 GLU 78 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2wvdB1 LEU 79 H 0.07 0.36 -0.51 -0.55 8.37 7.74 2wvdB1 LEU 79 HA 0.02 0.14 0.57 -0.75 4.35 4.32 2wvdB1 LEU 79 HB2 0.07 0.07 -0.02 -0.04 1.64 1.72 2wvdB1 LEU 79 HB3 0.10 0.05 -0.02 -0.04 1.64 1.74 2wvdB1 LEU 79 HG -0.08 -0.06 -0.33 -0.04 1.64 1.13 2wvdB1 LEU 79 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.85 2wvdB1 LEU 79 HD23 0.17 0.04 -0.21 -0.04 0.89 0.86 2wvdB1 ASN 80 H 0.06 0.17 -0.08 -0.55 8.53 8.13 2wvdB1 ASN 80 HA -0.05 0.13 0.36 -0.75 4.76 4.45 2wvdB1 ASN 80 HB2 0.06 0.01 0.13 -0.04 2.88 3.04 2wvdB1 ASN 80 HB3 0.03 0.04 -0.08 -0.04 2.79 2.73 2wvdB1 ASN 80 HD21 0.17 0.02 -0.06 -0.04 7.03 7.11 2wvdB1 ASN 80 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 2wvdB1 GLN 81 H 0.02 0.07 -0.13 -0.55 8.47 7.88 2wvdB1 GLN 81 HA 0.01 0.10 0.48 -0.75 4.36 4.20 2wvdB1 GLN 81 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 2wvdB1 GLN 81 HB3 0.01 0.08 0.08 -0.04 2.02 2.16 2wvdB1 GLN 81 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 2wvdB1 GLN 81 HG3 -0.00 0.03 -0.15 -0.04 2.39 2.23 2wvdB1 GLN 81 HE21 -0.03 0.03 -0.02 -0.04 6.97 6.91 2wvdB1 GLN 81 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 2wvdB1 ARG 82 H 0.01 0.36 -0.33 -0.55 8.46 7.95 2wvdB1 ARG 82 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2wvdB1 ARG 82 HB2 0.01 0.12 0.18 -0.04 1.90 2.16 2wvdB1 ARG 82 HB3 -0.00 0.09 0.14 -0.04 1.80 1.98 2wvdB1 ARG 82 HG2 0.00 -0.00 0.02 -0.04 1.67 1.65 2wvdB1 ARG 82 HG3 -0.01 0.02 -0.17 -0.04 1.67 1.48 2wvdB1 ARG 82 HD2 0.00 -0.08 0.12 -0.04 3.22 3.22 2wvdB1 ARG 82 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 2wvdB1 MET 83 H -0.03 0.41 -0.38 -0.55 8.47 7.93 2wvdB1 MET 83 HA -0.03 0.07 0.43 -0.75 4.52 4.24 2wvdB1 MET 83 HB2 -0.09 0.07 0.10 -0.04 2.15 2.19 2wvdB1 MET 83 HB3 -0.09 -0.05 -0.05 -0.04 2.03 1.80 2wvdB1 MET 83 HG2 -0.10 -0.01 -0.03 -0.04 2.63 2.44 2wvdB1 MET 83 HG3 -0.11 0.31 0.01 -0.04 2.56 2.72 2wvdB1 MET 83 HE3 -0.63 -0.03 -0.21 -0.04 2.10 1.19 2wvdB1 ILE 84 H 0.01 0.43 -0.17 -0.55 8.25 7.97 2wvdB1 ILE 84 HA 0.06 0.04 0.51 -0.75 4.18 4.03 2wvdB1 ILE 84 HB 0.05 0.10 0.16 -0.04 1.89 2.16 2wvdB1 ILE 84 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 2wvdB1 ILE 84 HG13 0.02 0.39 0.15 -0.04 1.21 1.73 2wvdB1 ILE 84 HG23 0.20 -0.02 -0.05 -0.04 0.93 1.02 2wvdB1 ILE 84 HD13 0.04 -0.05 -0.06 -0.04 0.88 0.76 2wvdB1 ASP 85 H 0.03 0.63 -0.16 -0.55 8.40 8.35 2wvdB1 ASP 85 HA 0.05 -0.01 0.41 -0.75 4.63 4.32 2wvdB1 ASP 85 HB2 0.01 0.14 0.15 -0.04 2.71 2.97 2wvdB1 ASP 85 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.61 2wvdB1 ILE 86 H 0.02 0.49 -0.21 -0.55 8.25 8.00 2wvdB1 ILE 86 HA 0.01 0.02 0.38 -0.75 4.18 3.84 2wvdB1 ILE 86 HB -0.00 0.11 0.06 -0.04 1.89 2.02 2wvdB1 ILE 86 HG12 0.00 -0.08 -0.01 -0.04 1.49 1.37 2wvdB1 ILE 86 HG13 -0.00 0.59 0.16 -0.04 1.21 1.92 2wvdB1 ILE 86 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2wvdB1 ILE 86 HD13 -0.01 -0.04 -0.18 -0.04 0.88 0.61 2wvdB1 GLN 87 H 0.03 0.31 -0.47 -0.55 8.47 7.79 2wvdB1 GLN 87 HA -0.02 0.01 0.38 -0.75 4.36 3.97 2wvdB1 GLN 87 HB2 0.01 0.13 0.24 -0.04 2.15 2.49 2wvdB1 GLN 87 HB3 -0.08 -0.04 -0.03 -0.04 2.02 1.83 2wvdB1 GLN 87 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 2wvdB1 GLN 87 HG3 -0.01 -0.05 -0.03 -0.04 2.39 2.26 2wvdB1 GLN 87 HE21 -0.01 -0.03 -0.16 -0.04 6.97 6.72 2wvdB1 GLN 87 HE22 -0.01 0.02 -0.11 -0.04 7.69 7.54 2wvdB1 HIS 88 H 0.16 0.57 0.04 -0.55 8.41 8.63 2wvdB1 HIS 88 HA -0.01 0.01 0.42 -0.75 4.63 4.30 2wvdB1 HIS 88 HB2 -0.01 0.08 0.15 -0.04 3.26 3.44 2wvdB1 HIS 88 HB3 -0.01 -0.03 -0.02 -0.04 3.20 3.10 2wvdB1 HIS 88 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 2wvdB1 HIS 88 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.65 2wvdB1 ALA 89 H 0.07 0.41 -0.36 -0.55 8.40 7.98 2wvdB1 ALA 89 HA 0.03 0.04 0.48 -0.75 4.34 4.13 2wvdB1 ALA 89 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2wvdB1 SER 90 H -0.01 0.46 -0.60 -0.55 8.46 7.77 2wvdB1 SER 90 HA -0.01 0.03 0.24 -0.75 4.49 3.99 2wvdB1 SER 90 HB2 -0.02 0.17 0.21 -0.04 3.95 4.27 2wvdB1 SER 90 HB3 -0.05 0.07 0.22 -0.04 3.93 4.13 2wvdB1 GLY 91 H -0.09 0.27 0.02 -0.55 8.43 8.09 2wvdB1 GLY 91 HA2 -0.12 -0.00 0.33 -0.51 4.01 3.72 2wvdB1 GLY 91 HA3 -0.07 0.12 0.77 -0.51 4.01 4.32 2wvdB1 THR 92 H -0.10 0.01 -0.31 -0.55 8.28 7.33 2wvdB1 THR 92 HA -0.11 0.21 0.91 -0.75 4.39 4.64 2wvdB1 THR 92 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 2wvdB1 THR 92 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.90 2wvdB1 HIS 93 H 0.06 0.73 0.40 -0.55 8.41 9.06 2wvdB1 HIS 93 HA -0.01 0.16 0.96 -0.75 4.63 4.98 2wvdB1 HIS 93 HB2 0.01 -0.05 0.11 -0.04 3.26 3.30 2wvdB1 HIS 93 HB3 0.00 0.02 -0.03 -0.04 3.20 3.15 2wvdB1 HIS 93 HD2 0.01 0.06 -0.07 -0.04 6.97 6.93 2wvdB1 HIS 93 HE1 -0.00 -0.04 -0.05 -0.04 7.75 7.62 2wvdB1 VAL 94 H 0.05 0.18 0.11 -0.55 8.24 8.03 2wvdB1 VAL 94 HA 0.04 0.25 0.92 -0.75 4.13 4.60 2wvdB1 VAL 94 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 2wvdB1 VAL 94 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2wvdB1 VAL 94 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 2wvdB1 LEU 95 H 0.04 0.76 0.31 -0.55 8.37 8.93 2wvdB1 LEU 95 HA 0.03 0.08 0.53 -0.75 4.35 4.24 2wvdB1 LEU 95 HB2 0.03 -0.06 0.03 -0.04 1.64 1.60 2wvdB1 LEU 95 HB3 0.02 -0.03 0.01 -0.04 1.64 1.61 2wvdB1 LEU 95 HG 0.06 0.09 -0.21 -0.04 1.64 1.54 2wvdB1 LEU 95 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.80 2wvdB1 LEU 95 HD23 0.03 -0.02 -0.20 -0.04 0.89 0.66 2wvdB1 SER 96 H 0.02 0.23 0.22 -0.55 8.46 8.39 2wvdB1 SER 96 HA 0.02 0.16 0.65 -0.75 4.49 4.57 2wvdB1 SER 96 HB2 0.02 0.09 -0.24 -0.04 3.95 3.78 2wvdB1 SER 96 HB3 0.01 -0.08 -0.04 -0.04 3.93 3.78 2wvdB1 THR 97 H 0.02 0.28 0.20 -0.55 8.28 8.23 2wvdB1 THR 97 HA -0.03 0.39 1.00 -0.75 4.39 4.98 2wvdB1 THR 97 HB 0.05 -0.03 -0.05 -0.04 4.32 4.25 2wvdB1 THR 97 HG23 -0.08 0.00 0.05 -0.04 1.22 1.15 2wvdB1 THR 98 H -0.12 0.43 0.33 -0.55 8.28 8.38 2wvdB1 THR 98 HA 0.03 0.16 0.83 -0.75 4.39 4.66 2wvdB1 THR 98 HB -0.02 -0.08 0.07 -0.04 4.32 4.25 2wvdB1 THR 98 HG23 0.02 0.01 -0.07 -0.04 1.22 1.15 2wvdB1 HIS 99 H 0.15 0.21 0.17 -0.55 8.41 8.39 2wvdB1 HIS 99 HA 0.05 0.29 1.14 -0.75 4.63 5.36 2wvdB1 HIS 99 HB2 0.04 -0.02 0.12 -0.04 3.26 3.36 2wvdB1 HIS 99 HB3 0.05 0.01 -0.04 -0.04 3.20 3.17 2wvdB1 HIS 99 HD2 0.14 0.00 -0.11 -0.04 6.97 6.96 2wvdB1 HIS 99 HE1 0.04 0.02 -0.13 -0.04 7.75 7.64 2wvdB1 ILE 100 H 0.05 1.00 0.44 -0.55 8.25 9.19 2wvdB1 ILE 100 HA 0.07 0.18 1.02 -0.75 4.18 4.69 2wvdB1 ILE 100 HB 0.01 -0.06 0.15 -0.04 1.89 1.94 2wvdB1 ILE 100 HG12 0.02 -0.05 -0.36 -0.04 1.49 1.06 2wvdB1 ILE 100 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.08 2wvdB1 ILE 100 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.72 2wvdB1 ILE 100 HD13 0.03 0.04 -0.02 -0.04 0.88 0.89 2wvdB1 HIS 101 H 0.13 0.22 0.12 -0.55 8.41 8.35 2wvdB1 HIS 101 HA -0.03 0.08 0.89 -0.75 4.63 4.81 2wvdB1 HIS 101 HB2 -0.00 -0.03 0.09 -0.04 3.26 3.29 2wvdB1 HIS 101 HB3 -0.01 -0.00 0.21 -0.04 3.20 3.37 2wvdB1 HIS 101 HD2 -0.02 -0.02 -0.26 -0.04 6.97 6.63 2wvdB1 HIS 101 HE1 -0.03 -0.09 0.09 -0.04 7.75 7.67 2wvdB1 MET 102 H -0.21 0.23 0.27 -0.55 8.47 8.22 2wvdB1 MET 102 HA -0.03 0.14 0.75 -0.75 4.52 4.62 2wvdB1 MET 102 HB2 -0.12 -0.08 0.02 -0.04 2.15 1.93 2wvdB1 MET 102 HB3 -0.07 0.01 0.00 -0.04 2.03 1.93 2wvdB1 MET 102 HG2 -0.06 0.03 -0.12 -0.04 2.63 2.44 2wvdB1 MET 102 HG3 -0.09 0.00 -0.07 -0.04 2.56 2.36 2wvdB1 MET 102 HE3 -0.09 0.01 -0.07 -0.04 2.10 1.90 2wvdB1 ASP 103 H -0.28 0.51 0.32 -0.55 8.40 8.40 2wvdB1 ASP 103 HA -0.08 0.24 0.81 -0.75 4.63 4.84 2wvdB1 ASP 103 HB2 -0.11 0.06 0.08 -0.04 2.71 2.70 2wvdB1 ASP 103 HB3 -0.12 -0.45 0.14 -0.04 2.70 2.23 2wvdB1 GLU 104 H -0.01 0.17 0.19 -0.55 8.60 8.40 2wvdB1 GLU 104 HA -0.04 0.22 0.81 -0.75 4.29 4.52 2wvdB1 HIS 105 H -0.03 0.00 0.03 -0.55 8.41 7.87 2wvdB1 HIS 105 HA -0.32 0.16 0.88 -0.75 4.63 4.59 2wvdB1 HIS 105 HB2 -0.05 -0.00 0.06 -0.04 3.26 3.23 2wvdB1 HIS 105 HB3 -0.05 0.03 0.18 -0.04 3.20 3.32 2wvdB1 HIS 105 HD2 0.10 -0.05 0.04 -0.04 6.97 7.01 2wvdB1 HIS 105 HE1 0.04 0.03 -0.04 -0.04 7.75 7.73 2wvdB1 ASN 106 H -0.25 0.11 -0.22 -0.55 8.53 7.62 2wvdB1 ASN 106 HA -0.18 0.30 0.66 -0.75 4.76 4.79 2wvdB1 ASN 106 HB2 -0.12 -0.13 0.07 -0.04 2.88 2.65 2wvdB1 ASN 106 HB3 -0.12 0.07 -0.00 -0.04 2.79 2.69 2wvdB1 ASN 106 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 2wvdB1 ASN 106 HD22 -0.05 -0.03 -0.08 -0.04 7.74 7.53 2wvdB1 CYS 107 H -0.32 0.54 0.37 -0.55 8.50 8.54 2wvdB1 CYS 107 HA -0.18 0.00 0.87 -0.75 4.58 4.51 2wvdB1 CYS 107 HB2 -0.08 0.13 0.13 -0.04 2.97 3.11 2wvdB1 CYS 107 HB3 -0.23 -0.05 -0.04 -0.04 2.97 2.62 2wvdB1 LEU 108 H -0.05 0.74 0.45 -0.55 8.37 8.97 2wvdB1 LEU 108 HA 0.02 0.40 1.21 -0.75 4.35 5.22 2wvdB1 LEU 108 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.49 2wvdB1 LEU 108 HB3 -0.02 -0.05 0.14 -0.04 1.64 1.66 2wvdB1 LEU 108 HG 0.04 0.11 -0.04 -0.04 1.64 1.71 2wvdB1 LEU 108 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.73 2wvdB1 LEU 108 HD23 -0.00 -0.02 -0.19 -0.04 0.89 0.64 2wvdB1 GLU 109 H 0.09 0.60 0.43 -0.55 8.60 9.18 2wvdB1 GLU 109 HA -0.07 0.32 0.97 -0.75 4.29 4.75 2wvdB1 GLU 109 HB2 -0.39 0.10 0.15 -0.04 2.09 1.91 2wvdB1 GLU 109 HB3 0.01 -0.09 -0.07 -0.04 1.99 1.79 2wvdB1 GLU 109 HG2 0.16 -0.03 0.02 -0.04 2.34 2.46 2wvdB1 GLU 109 HG3 -0.00 0.02 -0.30 -0.04 2.34 2.02 2wvdB1 THR 110 H -0.07 0.29 0.33 -0.55 8.28 8.28 2wvdB1 THR 110 HA 0.01 0.31 1.02 -0.75 4.39 4.97 2wvdB1 THR 110 HB -0.00 0.02 -0.04 -0.04 4.32 4.25 2wvdB1 THR 110 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 2wvdB1 ILE 111 H -0.00 0.41 0.28 -0.55 8.25 8.39 2wvdB1 ILE 111 HA -0.01 0.29 1.11 -0.75 4.18 4.82 2wvdB1 ILE 111 HB -0.00 -0.07 0.14 -0.04 1.89 1.92 2wvdB1 ILE 111 HG12 -0.03 0.04 -0.22 -0.04 1.49 1.24 2wvdB1 ILE 111 HG13 -0.01 0.03 -0.40 -0.04 1.21 0.79 2wvdB1 ILE 111 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2wvdB1 ILE 111 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2wvdB1 ILE 112 H 0.01 0.60 0.34 -0.55 8.25 8.66 2wvdB1 ILE 112 HA 0.02 0.26 1.10 -0.75 4.18 4.81 2wvdB1 ILE 112 HB 0.02 -0.18 0.25 -0.04 1.89 1.94 2wvdB1 ILE 112 HG12 0.01 0.04 -0.02 -0.04 1.49 1.49 2wvdB1 ILE 112 HG13 0.01 -0.05 -0.11 -0.04 1.21 1.02 2wvdB1 ILE 112 HG23 0.03 0.02 -0.06 -0.04 0.93 0.89 2wvdB1 ILE 112 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2wvdB1 LEU 113 H 0.05 0.64 0.46 -0.55 8.37 8.98 2wvdB1 LEU 113 HA 0.06 0.41 1.15 -0.75 4.35 5.22 2wvdB1 LEU 113 HB2 0.08 -0.07 0.01 -0.04 1.64 1.62 2wvdB1 LEU 113 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 2wvdB1 LEU 113 HG 0.03 -0.09 -0.53 -0.04 1.64 1.01 2wvdB1 LEU 113 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 2wvdB1 LEU 113 HD23 0.02 0.01 -0.21 -0.04 0.89 0.67 2wvdB1 GLN 114 H 0.11 0.51 0.44 -0.55 8.47 8.99 2wvdB1 GLN 114 HA 0.12 0.46 0.93 -0.75 4.36 5.11 2wvdB1 GLN 114 HB2 0.08 -0.06 -0.02 -0.04 2.15 2.10 2wvdB1 GLN 114 HB3 0.13 -0.11 0.12 -0.04 2.02 2.12 2wvdB1 GLN 114 HG2 0.08 0.07 0.03 -0.04 2.40 2.54 2wvdB1 GLN 114 HG3 0.07 0.24 -0.02 -0.04 2.39 2.64 2wvdB1 GLN 114 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2wvdB1 GLN 114 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 2wvdB1 GLY 115 H 0.09 0.70 0.26 -0.55 8.43 8.94 2wvdB1 GLY 115 HA2 0.08 0.07 0.46 -0.51 4.01 4.12 2wvdB1 GLY 115 HA3 0.06 0.01 0.54 -0.51 4.01 4.12 2wvdB1 ASN 116 H 0.05 0.07 0.16 -0.55 8.53 8.26 2wvdB1 ASN 116 HA -0.05 0.38 0.97 -0.75 4.76 5.31 2wvdB1 ASN 116 HB2 0.27 0.23 0.27 -0.04 2.88 3.61 2wvdB1 ASN 116 HB3 0.05 0.11 -0.08 -0.04 2.79 2.83 2wvdB1 ASN 116 HD21 -0.16 -0.02 0.04 -0.04 7.03 6.85 2wvdB1 ASN 116 HD22 -0.07 0.14 0.04 -0.04 7.74 7.81 2wvdB1 SER 117 H -0.13 0.43 0.25 -0.55 8.46 8.46 2wvdB1 SER 117 HA -0.27 0.07 0.20 -0.75 4.49 3.73 2wvdB1 SER 117 HB2 -0.66 -0.02 0.16 -0.04 3.95 3.39 2wvdB1 SER 117 HB3 -0.32 -0.07 0.05 -0.04 3.93 3.55 2wvdB1 PHE 118 H 0.27 0.18 -0.05 -0.55 8.34 8.19 2wvdB1 PHE 118 HA 0.03 0.07 0.38 -0.75 4.62 4.34 2wvdB1 PHE 118 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 2wvdB1 PHE 118 HB3 -0.00 0.03 0.04 -0.04 3.06 3.09 2wvdB1 PHE 118 HD2 -0.04 -0.09 0.00 -0.04 7.28 7.12 2wvdB1 PHE 118 HE2 -0.06 0.33 0.03 -0.04 7.38 7.65 2wvdB1 PHE 118 HZ -0.05 -0.07 -0.13 -0.04 7.32 7.02 2wvdB1 GLU 119 H 0.25 0.10 -0.22 -0.55 8.60 8.19 2wvdB1 GLU 119 HA 0.07 0.10 0.38 -0.75 4.29 4.09 2wvdB1 GLU 119 HB2 0.08 0.01 0.04 -0.04 2.09 2.18 2wvdB1 GLU 119 HB3 0.03 0.04 -0.15 -0.04 1.99 1.87 2wvdB1 GLU 119 HG2 -0.00 0.20 0.07 -0.04 2.34 2.56 2wvdB1 GLU 119 HG3 0.00 -0.11 0.04 -0.04 2.34 2.22 2wvdB1 ILE 120 H 0.14 0.46 -0.35 -0.55 8.25 7.95 2wvdB1 ILE 120 HA 0.10 0.04 0.26 -0.75 4.18 3.82 2wvdB1 ILE 120 HB 0.37 0.09 -0.05 -0.04 1.89 2.26 2wvdB1 ILE 120 HG12 0.14 -0.08 -0.30 -0.04 1.49 1.21 2wvdB1 ILE 120 HG13 0.14 0.29 -0.26 -0.04 1.21 1.34 2wvdB1 ILE 120 HG23 0.20 -0.02 -0.26 -0.04 0.93 0.80 2wvdB1 ILE 120 HD13 0.30 0.01 -0.41 -0.04 0.88 0.74 2wvdB1 GLN 121 H 0.16 0.62 -0.08 -0.55 8.47 8.61 2wvdB1 GLN 121 HA 0.06 0.02 0.46 -0.75 4.36 4.14 2wvdB1 GLN 121 HB2 0.09 0.10 0.10 -0.04 2.15 2.40 2wvdB1 GLN 121 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 2wvdB1 GLN 121 HG2 0.10 -0.06 -0.03 -0.04 2.40 2.37 2wvdB1 GLN 121 HG3 0.30 0.11 0.03 -0.04 2.39 2.78 2wvdB1 GLN 121 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.82 2wvdB1 GLN 121 HE22 0.05 0.13 -0.26 -0.04 7.69 7.57 2wvdB1 ARG 122 H 0.08 0.57 -0.23 -0.55 8.46 8.32 2wvdB1 ARG 122 HA 0.04 0.00 0.44 -0.75 4.34 4.07 2wvdB1 ARG 122 HB2 0.07 0.21 0.12 -0.04 1.90 2.26 2wvdB1 ARG 122 HB3 0.04 0.10 0.02 -0.04 1.80 1.92 2wvdB1 ARG 122 HG2 0.03 -0.07 0.06 -0.04 1.67 1.65 2wvdB1 ARG 122 HG3 0.04 -0.03 0.00 -0.04 1.67 1.64 2wvdB1 ARG 122 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.10 2wvdB1 ARG 122 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 2wvdB1 LEU 123 H 0.04 0.44 -0.30 -0.55 8.37 8.00 2wvdB1 LEU 123 HA 0.01 0.05 0.40 -0.75 4.35 4.05 2wvdB1 LEU 123 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2wvdB1 LEU 123 HB3 0.03 0.14 0.09 -0.04 1.64 1.86 2wvdB1 LEU 123 HG -0.00 -0.06 -0.33 -0.04 1.64 1.21 2wvdB1 LEU 123 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 2wvdB1 LEU 123 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 2wvdB1 GLN 124 H 0.02 0.41 -0.25 -0.55 8.47 8.10 2wvdB1 GLN 124 HA -0.02 -0.00 0.33 -0.75 4.36 3.91 2wvdB1 GLN 124 HB2 -0.02 0.04 0.05 -0.04 2.15 2.18 2wvdB1 GLN 124 HB3 -0.01 0.14 0.11 -0.04 2.02 2.22 2wvdB1 GLN 124 HG2 -0.06 0.01 -0.15 -0.04 2.40 2.15 2wvdB1 GLN 124 HG3 -0.07 -0.06 -0.16 -0.04 2.39 2.05 2wvdB1 GLN 124 HE21 -0.09 -0.04 0.05 -0.04 6.97 6.85 2wvdB1 GLN 124 HE22 -0.12 0.20 0.07 -0.04 7.69 7.80 2wvdB1 LEU 125 H 0.00 0.46 -0.30 -0.55 8.37 7.98 2wvdB1 LEU 125 HA -0.02 0.02 0.33 -0.75 4.35 3.92 2wvdB1 LEU 125 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 2wvdB1 LEU 125 HB3 0.01 0.13 0.17 -0.04 1.64 1.91 2wvdB1 LEU 125 HG 0.00 0.02 -0.29 -0.04 1.64 1.33 2wvdB1 LEU 125 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 2wvdB1 LEU 125 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2wvdB1 GLU 126 H 0.00 0.52 -0.15 -0.55 8.60 8.43 2wvdB1 GLU 126 HA -0.00 0.03 0.43 -0.75 4.29 4.00 2wvdB1 GLU 126 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 2wvdB1 GLU 126 HB3 0.00 -0.06 0.03 -0.04 1.99 1.91 2wvdB1 GLU 126 HG2 0.01 -0.11 0.04 -0.04 2.34 2.23 2wvdB1 GLU 126 HG3 0.01 0.39 0.08 -0.04 2.34 2.78 2wvdB1 ILE 127 H -0.01 0.47 -0.28 -0.55 8.25 7.87 2wvdB1 ILE 127 HA -0.02 0.03 0.42 -0.75 4.18 3.85 2wvdB1 ILE 127 HB -0.03 0.09 0.09 -0.04 1.89 1.99 2wvdB1 ILE 127 HG12 -0.02 -0.08 -0.06 -0.04 1.49 1.29 2wvdB1 ILE 127 HG13 -0.02 0.40 0.03 -0.04 1.21 1.58 2wvdB1 ILE 127 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.66 2wvdB1 ILE 127 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.69 2wvdB1 GLY 128 H -0.03 0.66 -0.04 -0.55 8.43 8.47 2wvdB1 GLY 128 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 2wvdB1 GLY 128 HA3 -0.04 0.05 0.30 -0.51 4.01 3.81 2wvdB1 GLY 129 H -0.01 0.21 -0.76 -0.55 8.43 7.32 2wvdB1 GLY 129 HA2 0.00 0.08 0.58 -0.51 4.01 4.16 2wvdB1 GLY 129 HA3 -0.00 0.01 0.26 -0.51 4.01 3.76 2wvdB1 LEU 130 H 0.00 0.35 -0.35 -0.55 8.37 7.82 2wvdB1 LEU 130 HA 0.01 0.03 0.52 -0.75 4.35 4.15 2wvdB1 LEU 130 HB2 0.00 0.08 0.04 -0.04 1.64 1.71 2wvdB1 LEU 130 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 2wvdB1 LEU 130 HG -0.01 0.23 0.14 -0.04 1.64 1.96 2wvdB1 LEU 130 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2wvdB1 LEU 130 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.80 2wvdB1 ARG 131 H 0.02 0.12 0.16 -0.55 8.46 8.21 2wvdB1 ARG 131 HA 0.03 0.13 0.74 -0.75 4.34 4.49 2wvdB1 GLY 132 H 0.05 0.26 0.11 -0.55 8.43 8.30 2wvdB1 GLY 132 HA2 0.08 -0.03 0.34 -0.51 4.01 3.90 2wvdB1 GLY 132 HA3 0.09 0.18 0.85 -0.51 4.01 4.63 2wvdB1 VAL 133 H 0.06 0.38 -0.32 -0.55 8.24 7.81 2wvdB1 VAL 133 HA 0.17 0.08 0.99 -0.75 4.13 4.62 2wvdB1 VAL 133 HB 0.04 0.19 0.12 -0.04 2.12 2.42 2wvdB1 VAL 133 HG13 0.07 -0.05 -0.19 -0.04 0.97 0.76 2wvdB1 VAL 133 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2wvdB1 LYS 134 H 0.14 0.48 0.31 -0.55 8.42 8.80 2wvdB1 LYS 134 HA 0.08 0.08 0.43 -0.75 4.32 4.16 2wvdB1 LYS 134 HB2 0.10 -0.01 -0.03 -0.04 1.87 1.89 2wvdB1 LYS 134 HB3 0.07 -0.03 0.10 -0.04 1.79 1.88 2wvdB1 LYS 134 HG2 0.08 0.05 -0.06 -0.04 1.46 1.49 2wvdB1 LYS 134 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.34 2wvdB1 LYS 134 HD2 0.04 0.01 -0.05 -0.04 1.69 1.66 2wvdB1 LYS 134 HD3 0.07 -0.07 -0.33 -0.04 1.68 1.30 2wvdB1 LYS 134 HE2 0.06 0.01 0.04 -0.04 2.99 3.05 2wvdB1 LYS 134 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2wvdB1 PHE 135 H 0.16 0.21 -0.28 -0.55 8.34 7.89 2wvdB1 PHE 135 HA 0.01 0.08 0.70 -0.75 4.62 4.66 2wvdB1 PHE 135 HB2 0.01 0.19 -0.35 -0.04 3.15 2.96 2wvdB1 PHE 135 HB3 0.02 -0.14 -0.05 -0.04 3.06 2.85 2wvdB1 PHE 135 HD2 0.01 -0.06 -0.14 -0.04 7.28 7.05 2wvdB1 PHE 135 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 2wvdB1 PHE 135 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 2wvdB1 ALA 136 H -0.51 0.20 0.05 -0.55 8.40 7.59 2wvdB1 ALA 136 HA -0.22 0.30 0.84 -0.75 4.34 4.51 2wvdB1 ALA 136 HB3 -0.10 0.02 0.00 -0.04 1.41 1.29 2wvdB1 LYS 137 H -0.49 0.61 0.29 -0.55 8.42 8.28 2wvdB1 LYS 137 HA -0.27 0.16 0.92 -0.75 4.32 4.37 2wvdB1 LYS 137 HB2 -0.91 -0.04 0.04 -0.04 1.87 0.92 2wvdB1 LYS 137 HB3 -0.10 -0.02 0.03 -0.04 1.79 1.66 2wvdB1 LYS 137 HG2 -0.19 0.03 0.06 -0.04 1.46 1.33 2wvdB1 LYS 137 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.37 2wvdB1 LYS 137 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2wvdB1 LYS 137 HD3 -0.08 0.06 -0.16 -0.04 1.68 1.46 2wvdB1 LYS 137 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.90 2wvdB1 LYS 137 HE3 -0.06 0.06 0.05 -0.04 2.99 2.99 2wvdB1 LEU 138 H -0.13 0.19 0.21 -0.55 8.37 8.09 2wvdB1 LEU 138 HA -0.10 0.27 1.11 -0.75 4.35 4.87 2wvdB1 LEU 138 HB2 -0.10 0.01 -0.09 -0.04 1.64 1.42 2wvdB1 LEU 138 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.51 2wvdB1 LEU 138 HG -0.21 0.03 -0.29 -0.04 1.64 1.13 2wvdB1 LEU 138 HD13 -0.05 0.01 -0.24 -0.04 0.93 0.61 2wvdB1 LEU 138 HD23 -0.20 -0.01 -0.20 -0.04 0.89 0.45 2wvdB1 THR 139 H -0.12 0.73 0.37 -0.55 8.28 8.71 2wvdB1 THR 139 HA -0.17 0.16 1.00 -0.75 4.39 4.62 2wvdB1 THR 139 HB -0.08 -0.06 0.19 -0.04 4.32 4.34 2wvdB1 THR 139 HG23 -0.08 0.01 -0.10 -0.04 1.22 1.01 2wvdB1 LYS 140 H -0.37 0.19 0.15 -0.55 8.42 7.83 2wvdB1 LYS 140 HA -0.70 0.14 0.84 -0.75 4.32 3.85 2wvdB1 LYS 140 HB2 -0.82 -0.01 0.12 -0.04 1.87 1.12 2wvdB1 LYS 140 HB3 -3.02 0.09 0.03 -0.04 1.79 -1.15 2wvdB1 LYS 140 HG2 -1.43 0.01 -0.13 -0.04 1.46 -0.13 2wvdB1 LYS 140 HG3 -0.61 -0.06 -0.03 -0.04 1.46 0.72 2wvdB1 LYS 140 HD2 -0.40 -0.01 0.06 -0.04 1.69 1.30 2wvdB1 LYS 140 HD3 -0.79 0.03 -0.02 -0.04 1.68 0.86 2wvdB1 LYS 140 HE2 -0.31 -0.01 -0.06 -0.04 2.99 2.56 2wvdB1 LYS 140 HE3 -0.24 0.00 -0.01 -0.04 2.99 2.70 2wvdB1 ALA 141 H -0.10 0.51 0.35 -0.55 8.40 8.62 2wvdB1 ALA 141 HA -0.03 0.09 0.90 -0.75 4.34 4.55 2wvdB1 ALA 141 HB3 0.02 0.00 -0.04 -0.04 1.41 1.35 2wvdB1 SER 142 H 0.07 0.04 0.11 -0.55 8.46 8.13 2wvdB1 SER 142 HA 0.19 0.24 1.00 -0.75 4.49 5.16 2wvdB1 SER 142 HB2 0.10 -0.05 0.14 -0.04 3.95 4.10 2wvdB1 SER 142 HB3 0.15 0.02 0.01 -0.04 3.93 4.07 2wvdB1 SER 143 H 0.06 0.28 0.08 -0.55 8.46 8.33 2wvdB1 SER 143 HA 0.03 0.08 0.19 -0.75 4.49 4.04 2wvdB1 SER 143 HB2 0.04 0.23 0.32 -0.04 3.95 4.50 2wvdB1 SER 143 HB3 0.04 -0.03 -0.31 -0.04 3.93 3.59