============================================================================= 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 13 1.000 10.792 -3.452 -13.550 -99.200 -91.000 TYR 14 0.840 11.175 -2.789 -22.610 -99.200 -91.000 TYR 16 0.840 6.614 -5.598 -16.632 -99.200 -91.000 TYR 52 0.840 -7.265 -5.414 13.745 -99.200 -91.000 TYR 56 0.840 0.008 -7.947 12.239 -99.200 -91.000 PHE 57 1.000 0.452 -5.997 4.841 -99.200 -91.000 PHE 67 1.000 -3.630 4.297 10.701 -99.200 -91.000 TYR 74 0.840 -6.767 6.301 7.550 -99.200 -91.000 HIS 80 0.900 8.382 2.862 4.037 -99.200 -91.000 PHE 92 1.000 7.652 -14.399 2.497 -99.200 -91.000 PHE 96 1.000 3.020 -18.104 0.654 -99.200 -91.000 HIS 110 0.900 -3.701 -22.825 8.288 -99.200 -91.000 TYR 127 0.840 -4.563 -24.490 -3.343 -99.200 -91.000 HIS 134 0.900 14.026 -30.108 0.531 -99.200 -91.000 HIS 135 0.900 19.105 -24.316 -2.557 -99.200 -91.000 PHE 140 1.000 15.582 -17.511 4.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g2kA4 LEU 1 HA -0.00 -0.10 0.20 -0.75 4.35 3.70 2g2kA4 LEU 1 HB2 -0.00 -0.02 0.03 -0.04 1.64 1.60 2g2kA4 LEU 1 HB3 -0.00 0.10 -0.05 -0.04 1.64 1.64 2g2kA4 LEU 1 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 2g2kA4 LEU 1 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2g2kA4 LEU 1 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2g2kA4 SER 2 H -0.01 0.04 0.10 -0.55 8.46 8.05 2g2kA4 SER 2 HA -0.01 0.16 0.67 -0.75 4.49 4.56 2g2kA4 SER 2 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2g2kA4 SER 2 HB3 -0.01 0.01 0.07 -0.04 3.93 3.97 2g2kA4 VAL 3 H -0.01 0.12 0.01 -0.55 8.24 7.80 2g2kA4 VAL 3 HA -0.01 0.13 0.52 -0.75 4.13 4.02 2g2kA4 VAL 3 HB -0.01 0.16 -0.34 -0.04 2.12 1.89 2g2kA4 VAL 3 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 2g2kA4 VAL 3 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 2g2kA4 ASN 4 H -0.01 0.13 0.02 -0.55 8.53 8.12 2g2kA4 ASN 4 HA -0.02 0.08 0.62 -0.75 4.76 4.69 2g2kA4 ASN 4 HB2 -0.02 0.13 0.03 -0.04 2.88 2.98 2g2kA4 ASN 4 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.81 2g2kA4 ASN 4 HD21 -0.03 -0.04 -0.43 -0.04 7.03 6.49 2g2kA4 ASN 4 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.56 2g2kA4 VAL 5 H -0.02 0.18 0.21 -0.55 8.24 8.06 2g2kA4 VAL 5 HA -0.02 0.09 0.40 -0.75 4.13 3.85 2g2kA4 VAL 5 HB -0.02 0.01 0.09 -0.04 2.12 2.15 2g2kA4 VAL 5 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.94 2g2kA4 VAL 5 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 2g2kA4 ASN 6 H -0.03 0.10 -0.25 -0.55 8.53 7.80 2g2kA4 ASN 6 HA -0.05 0.16 0.55 -0.75 4.76 4.66 2g2kA4 ASN 6 HB2 -0.04 0.01 -0.39 -0.04 2.88 2.41 2g2kA4 ASN 6 HB3 -0.05 -0.13 -0.17 -0.04 2.79 2.39 2g2kA4 ASN 6 HD21 -0.06 -0.24 0.21 -0.04 7.03 6.89 2g2kA4 ASN 6 HD22 -0.11 0.04 0.09 -0.04 7.74 7.71 2g2kA4 ARG 7 H -0.04 0.21 0.12 -0.55 8.46 8.19 2g2kA4 ARG 7 HA -0.03 0.10 0.43 -0.75 4.34 4.07 2g2kA4 ARG 7 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 2g2kA4 ARG 7 HB3 -0.03 -0.00 0.15 -0.04 1.80 1.87 2g2kA4 ARG 7 HG2 -0.02 0.01 -0.02 -0.04 1.67 1.60 2g2kA4 ARG 7 HG3 -0.04 0.03 -0.32 -0.04 1.67 1.30 2g2kA4 ARG 7 HD2 -0.03 0.01 0.09 -0.04 3.22 3.25 2g2kA4 ARG 7 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.20 2g2kA4 SER 8 H -0.06 0.07 -0.15 -0.55 8.46 7.77 2g2kA4 SER 8 HA -0.13 0.06 0.39 -0.75 4.49 4.05 2g2kA4 SER 8 HB2 -0.10 -0.03 0.06 -0.04 3.95 3.84 2g2kA4 SER 8 HB3 -0.11 0.07 -0.14 -0.04 3.93 3.72 2g2kA4 VAL 9 H -0.06 0.06 -0.88 -0.55 8.24 6.81 2g2kA4 VAL 9 HA -0.04 -0.04 0.24 -0.75 4.13 3.54 2g2kA4 VAL 9 HB -0.06 0.17 -0.29 -0.04 2.12 1.90 2g2kA4 VAL 9 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.87 2g2kA4 VAL 9 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86 2g2kA4 MET 10 H -0.07 0.24 0.34 -0.55 8.47 8.43 2g2kA4 MET 10 HA -0.02 -0.01 0.33 -0.75 4.52 4.06 2g2kA4 MET 10 HB2 -0.05 0.00 0.19 -0.04 2.15 2.25 2g2kA4 MET 10 HB3 -0.12 0.03 0.24 -0.04 2.03 2.13 2g2kA4 MET 10 HG2 0.00 0.04 -0.16 -0.04 2.63 2.47 2g2kA4 MET 10 HG3 -0.01 0.01 0.03 -0.04 2.56 2.55 2g2kA4 MET 10 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.12 2g2kA4 ASP 11 H -0.14 0.12 -0.01 -0.55 8.40 7.82 2g2kA4 ASP 11 HA 0.12 0.16 0.73 -0.75 4.63 4.88 2g2kA4 ASP 11 HB2 0.20 0.04 0.02 -0.04 2.71 2.94 2g2kA4 ASP 11 HB3 0.10 0.02 0.03 -0.04 2.70 2.81 2g2kA4 GLN 12 H 0.25 0.14 0.10 -0.55 8.47 8.41 2g2kA4 GLN 12 HA 0.02 0.05 0.32 -0.75 4.36 3.99 2g2kA4 GLN 12 HB2 0.42 -0.11 0.08 -0.04 2.15 2.50 2g2kA4 GLN 12 HB3 -0.41 0.05 -0.07 -0.04 2.02 1.55 2g2kA4 GLN 12 HG2 -0.13 0.03 -0.01 -0.04 2.40 2.25 2g2kA4 GLN 12 HG3 -0.06 0.02 -0.07 -0.04 2.39 2.24 2g2kA4 GLN 12 HE21 0.02 0.08 -0.20 -0.04 6.97 6.82 2g2kA4 GLN 12 HE22 0.06 0.12 0.07 -0.04 7.69 7.90 2g2kA4 PHE 13 H 0.71 -0.04 -0.20 -0.55 8.34 8.25 2g2kA4 PHE 13 HA 0.03 -0.01 0.32 -0.75 4.62 4.20 2g2kA4 PHE 13 HB2 0.07 0.21 -0.59 -0.04 3.15 2.79 2g2kA4 PHE 13 HB3 0.01 0.01 0.15 -0.04 3.06 3.19 2g2kA4 PHE 13 HD2 0.14 -0.09 -0.08 -0.04 7.28 7.22 2g2kA4 PHE 13 HE2 0.13 -0.02 -0.01 -0.04 7.38 7.44 2g2kA4 PHE 13 HZ 0.10 0.00 -0.01 -0.04 7.32 7.37 2g2kA4 TYR 14 H 0.06 -0.14 0.07 -0.55 8.29 7.73 2g2kA4 TYR 14 HA -0.05 0.12 0.36 -0.75 4.56 4.23 2g2kA4 TYR 14 HB2 0.01 0.00 0.02 -0.04 3.06 3.06 2g2kA4 TYR 14 HB3 0.05 0.37 -0.46 -0.04 2.98 2.90 2g2kA4 TYR 14 HD2 0.08 -0.09 -0.34 -0.04 7.15 6.76 2g2kA4 TYR 14 HE2 0.07 -0.01 -0.04 -0.04 6.85 6.84 2g2kA4 ARG 15 H -0.86 -0.10 0.12 -0.55 8.46 7.07 2g2kA4 ARG 15 HA -0.46 0.18 0.59 -0.75 4.34 3.89 2g2kA4 ARG 15 HB2 -1.22 0.02 0.08 -0.04 1.90 0.74 2g2kA4 ARG 15 HB3 -0.29 -0.11 0.16 -0.04 1.80 1.53 2g2kA4 ARG 15 HG2 -0.10 -0.01 -0.07 -0.04 1.67 1.45 2g2kA4 ARG 15 HG3 -0.18 0.05 -0.00 -0.04 1.67 1.50 2g2kA4 ARG 15 HD2 -0.19 0.02 0.01 -0.04 3.22 3.02 2g2kA4 ARG 15 HD3 -0.09 -0.01 0.00 -0.04 3.22 3.08 2g2kA4 TYR 16 H 0.04 -0.09 0.09 -0.55 8.29 7.78 2g2kA4 TYR 16 HA -0.12 0.20 0.75 -0.75 4.56 4.65 2g2kA4 TYR 16 HB2 -0.09 0.08 0.00 -0.04 3.06 3.01 2g2kA4 TYR 16 HB3 -0.10 -0.02 0.04 -0.04 2.98 2.85 2g2kA4 TYR 16 HD2 -0.09 -0.03 -0.08 -0.04 7.15 6.91 2g2kA4 TYR 16 HE2 -0.04 -0.06 -0.01 -0.04 6.85 6.70 2g2kA4 LYS 17 H -0.08 0.24 0.10 -0.55 8.42 8.14 2g2kA4 LYS 17 HA -0.41 0.12 0.82 -0.75 4.32 4.09 2g2kA4 LYS 17 HB2 -0.17 0.03 -0.24 -0.04 1.87 1.46 2g2kA4 LYS 17 HB3 -0.11 0.00 -0.03 -0.04 1.79 1.61 2g2kA4 LYS 17 HG2 -0.19 0.01 -0.02 -0.04 1.46 1.22 2g2kA4 LYS 17 HG3 -0.21 0.02 -0.12 -0.04 1.46 1.11 2g2kA4 LYS 17 HD2 -0.08 -0.02 -0.10 -0.04 1.69 1.44 2g2kA4 LYS 17 HD3 -0.09 -0.00 -0.09 -0.04 1.68 1.46 2g2kA4 LYS 17 HE2 -0.09 0.03 -0.09 -0.04 2.99 2.80 2g2kA4 LYS 17 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.82 2g2kA4 MET 18 H -0.17 0.19 0.08 -0.55 8.47 8.02 2g2kA4 MET 18 HA -0.03 0.24 0.90 -0.75 4.52 4.87 2g2kA4 MET 18 HB2 -0.01 -0.03 -0.04 -0.04 2.15 2.03 2g2kA4 MET 18 HB3 -0.01 -0.05 -0.06 -0.04 2.03 1.86 2g2kA4 MET 18 HG2 0.01 0.03 -0.02 -0.04 2.63 2.61 2g2kA4 MET 18 HG3 0.04 0.11 -0.38 -0.04 2.56 2.28 2g2kA4 MET 18 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2g2kA4 PRO 19 HA -0.04 0.08 0.42 -0.51 4.44 4.40 2g2kA4 PRO 19 HB2 -0.02 0.11 0.01 -0.04 2.28 2.34 2g2kA4 PRO 19 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 2g2kA4 PRO 19 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.07 2g2kA4 PRO 19 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2g2kA4 PRO 19 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2g2kA4 PRO 19 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 2g2kA4 ARG 20 H -0.02 0.05 -0.04 -0.55 8.46 7.90 2g2kA4 ARG 20 HA -0.02 0.02 0.25 -0.75 4.34 3.83 2g2kA4 ARG 20 HB2 -0.03 -0.00 -0.60 -0.04 1.90 1.22 2g2kA4 ARG 20 HB3 -0.03 0.10 -0.07 -0.04 1.80 1.76 2g2kA4 ARG 20 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 2g2kA4 ARG 20 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 2g2kA4 ARG 20 HD2 -0.01 0.00 -0.13 -0.04 3.22 3.05 2g2kA4 ARG 20 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2g2kA4 LEU 21 H -0.03 0.07 0.10 -0.55 8.37 7.95 2g2kA4 LEU 21 HA -0.03 0.06 0.55 -0.75 4.35 4.18 2g2kA4 LEU 21 HB2 -0.05 0.03 0.04 -0.04 1.64 1.61 2g2kA4 LEU 21 HB3 -0.05 -0.03 0.13 -0.04 1.64 1.65 2g2kA4 LEU 21 HG -0.08 0.01 -0.09 -0.04 1.64 1.44 2g2kA4 LEU 21 HD13 -0.03 0.00 -0.50 -0.04 0.93 0.36 2g2kA4 LEU 21 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 2g2kA4 ILE 22 H -0.02 0.12 0.19 -0.55 8.25 7.99 2g2kA4 ILE 22 HA -0.02 0.10 0.78 -0.75 4.18 4.30 2g2kA4 ILE 22 HB -0.02 0.16 0.07 -0.04 1.89 2.06 2g2kA4 ILE 22 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.32 2g2kA4 ILE 22 HG13 -0.01 0.01 -0.00 -0.04 1.21 1.17 2g2kA4 ILE 22 HG23 -0.02 -0.03 0.13 -0.04 0.93 0.97 2g2kA4 ILE 22 HD13 -0.02 0.02 0.01 -0.04 0.88 0.86 2g2kA4 ALA 23 H -0.01 0.11 0.24 -0.55 8.40 8.20 2g2kA4 ALA 23 HA 0.00 0.14 0.89 -0.75 4.34 4.61 2g2kA4 ALA 23 HB3 0.02 0.02 -0.02 -0.04 1.41 1.38 2g2kA4 LYS 24 H -0.00 0.36 0.25 -0.55 8.42 8.48 2g2kA4 LYS 24 HA -0.01 0.16 0.97 -0.75 4.32 4.69 2g2kA4 LYS 24 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 2g2kA4 LYS 24 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2g2kA4 LYS 24 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2g2kA4 LYS 24 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 2g2kA4 LYS 24 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 2g2kA4 LYS 24 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 2g2kA4 LYS 24 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 2g2kA4 LYS 24 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 2g2kA4 VAL 25 H -0.02 0.16 0.19 -0.55 8.24 8.01 2g2kA4 VAL 25 HA -0.04 0.31 0.90 -0.75 4.13 4.54 2g2kA4 VAL 25 HB -0.04 -0.09 0.07 -0.04 2.12 2.02 2g2kA4 VAL 25 HG13 -0.03 -0.01 0.14 -0.04 0.97 1.04 2g2kA4 VAL 25 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.74 2g2kA4 GLU 26 H -0.03 0.74 0.24 -0.55 8.60 9.01 2g2kA4 GLU 26 HA -0.02 0.19 0.72 -0.75 4.29 4.43 2g2kA4 GLU 26 HB2 -0.02 0.01 -0.36 -0.04 2.09 1.68 2g2kA4 GLU 26 HB3 -0.01 -0.02 -0.18 -0.04 1.99 1.73 2g2kA4 GLU 26 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.19 2g2kA4 GLU 26 HG3 -0.01 0.11 -0.01 -0.04 2.34 2.39 2g2kA4 GLY 27 H -0.01 0.25 -0.08 -0.55 8.43 8.04 2g2kA4 GLY 27 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 2g2kA4 GLY 27 HA3 -0.02 -0.10 0.61 -0.51 4.01 3.99 2g2kA4 LYS 28 H -0.02 0.04 0.15 -0.55 8.42 8.04 2g2kA4 LYS 28 HA -0.01 0.19 0.69 -0.75 4.32 4.44 2g2kA4 LYS 28 HB2 -0.01 -0.06 -0.22 -0.04 1.87 1.54 2g2kA4 LYS 28 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.73 2g2kA4 LYS 28 HG2 -0.01 -0.00 0.16 -0.04 1.46 1.57 2g2kA4 LYS 28 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.46 2g2kA4 LYS 28 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2g2kA4 LYS 28 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2g2kA4 LYS 28 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2g2kA4 LYS 28 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 2g2kA4 GLY 29 H -0.01 0.21 0.07 -0.55 8.43 8.16 2g2kA4 GLY 29 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 2g2kA4 GLY 29 HA3 -0.01 0.05 0.41 -0.51 4.01 3.95 2g2kA4 ASN 30 H -0.01 0.34 0.46 -0.55 8.53 8.77 2g2kA4 ASN 30 HA -0.01 0.18 0.70 -0.75 4.76 4.88 2g2kA4 ASN 30 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.87 2g2kA4 ASN 30 HB3 -0.02 0.03 -0.14 -0.04 2.79 2.62 2g2kA4 ASN 30 HD21 -0.02 0.05 0.03 -0.04 7.03 7.05 2g2kA4 ASN 30 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2g2kA4 GLY 31 H -0.02 0.43 -0.12 -0.55 8.43 8.18 2g2kA4 GLY 31 HA2 -0.02 -0.36 0.05 -0.51 4.01 3.18 2g2kA4 GLY 31 HA3 -0.02 0.16 0.02 -0.51 4.01 3.66 2g2kA4 ILE 32 H -0.03 0.01 0.01 -0.55 8.25 7.69 2g2kA4 ILE 32 HA -0.07 0.25 0.68 -0.75 4.18 4.30 2g2kA4 ILE 32 HB -0.03 -0.07 0.06 -0.04 1.89 1.80 2g2kA4 ILE 32 HG12 -0.03 -0.04 -0.26 -0.04 1.49 1.11 2g2kA4 ILE 32 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.12 2g2kA4 ILE 32 HG23 -0.06 -0.01 0.04 -0.04 0.93 0.86 2g2kA4 ILE 32 HD13 -0.05 0.02 0.01 -0.04 0.88 0.82 2g2kA4 LYS 33 H -0.05 0.21 -0.15 -0.55 8.42 7.88 2g2kA4 LYS 33 HA -0.06 0.02 0.69 -0.75 4.32 4.22 2g2kA4 LYS 33 HB2 -0.03 -0.17 0.11 -0.04 1.87 1.74 2g2kA4 LYS 33 HB3 -0.03 0.12 0.02 -0.04 1.79 1.86 2g2kA4 LYS 33 HG2 -0.02 0.03 -0.31 -0.04 1.46 1.11 2g2kA4 LYS 33 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.38 2g2kA4 LYS 33 HD2 -0.02 -0.00 -0.19 -0.04 1.69 1.44 2g2kA4 LYS 33 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.51 2g2kA4 LYS 33 HE2 -0.02 0.05 -0.15 -0.04 2.99 2.83 2g2kA4 LYS 33 HE3 -0.02 -0.01 -0.16 -0.04 2.99 2.77 2g2kA4 THR 34 H -0.01 0.66 0.28 -0.55 8.28 8.66 2g2kA4 THR 34 HA -0.02 0.15 0.89 -0.75 4.39 4.65 2g2kA4 THR 34 HB 0.21 0.26 0.19 -0.04 4.32 4.94 2g2kA4 THR 34 HG23 0.13 -0.08 -0.16 -0.04 1.22 1.07 2g2kA4 VAL 35 H -0.01 0.96 0.40 -0.55 8.24 9.05 2g2kA4 VAL 35 HA -0.00 0.06 0.98 -0.75 4.13 4.42 2g2kA4 VAL 35 HB -0.01 -0.03 -0.14 -0.04 2.12 1.90 2g2kA4 VAL 35 HG13 -0.01 -0.03 -0.00 -0.04 0.97 0.89 2g2kA4 VAL 35 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 2g2kA4 ILE 36 H 0.01 0.40 0.32 -0.55 8.25 8.44 2g2kA4 ILE 36 HA 0.00 0.10 0.87 -0.75 4.18 4.39 2g2kA4 ILE 36 HB 0.02 0.06 0.07 -0.04 1.89 2.00 2g2kA4 ILE 36 HG12 0.02 0.03 -0.02 -0.04 1.49 1.47 2g2kA4 ILE 36 HG13 0.01 -0.22 0.02 -0.04 1.21 0.98 2g2kA4 ILE 36 HG23 0.07 0.04 0.11 -0.04 0.93 1.11 2g2kA4 ILE 36 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 2g2kA4 VAL 37 H -0.01 0.23 0.28 -0.55 8.24 8.19 2g2kA4 VAL 37 HA -0.05 0.21 0.83 -0.75 4.13 4.38 2g2kA4 VAL 37 HB -0.02 0.01 0.11 -0.04 2.12 2.18 2g2kA4 VAL 37 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 2g2kA4 VAL 37 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 2g2kA4 ASN 38 H -0.01 0.12 0.16 -0.55 8.53 8.25 2g2kA4 ASN 38 HA -0.01 0.18 0.67 -0.75 4.76 4.85 2g2kA4 ASN 38 HB2 -0.01 0.02 0.20 -0.04 2.88 3.05 2g2kA4 ASN 38 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 2g2kA4 ASN 38 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 2g2kA4 ASN 38 HD22 -0.02 -0.01 0.08 -0.04 7.74 7.75 2g2kA4 MET 39 H 0.01 0.11 -0.51 -0.55 8.47 7.53 2g2kA4 MET 39 HA 0.03 0.10 0.37 -0.75 4.52 4.27 2g2kA4 MET 39 HB2 0.06 -0.01 0.02 -0.04 2.15 2.19 2g2kA4 MET 39 HB3 0.09 0.07 0.02 -0.04 2.03 2.17 2g2kA4 MET 39 HG2 0.20 0.04 -0.08 -0.04 2.63 2.75 2g2kA4 MET 39 HG3 0.16 -0.02 -0.25 -0.04 2.56 2.41 2g2kA4 MET 39 HE3 0.07 0.01 -0.07 -0.04 2.10 2.08 2g2kA4 VAL 40 H 0.02 0.19 -0.20 -0.55 8.24 7.71 2g2kA4 VAL 40 HA 0.09 0.05 0.36 -0.75 4.13 3.88 2g2kA4 VAL 40 HB -0.04 0.02 0.13 -0.04 2.12 2.20 2g2kA4 VAL 40 HG13 -0.02 0.03 -0.02 -0.04 0.97 0.92 2g2kA4 VAL 40 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 2g2kA4 ASP 41 H 0.01 0.09 -0.34 -0.55 8.40 7.61 2g2kA4 ASP 41 HA 0.01 0.07 0.39 -0.75 4.63 4.35 2g2kA4 ASP 41 HB2 -0.00 -0.04 0.15 -0.04 2.71 2.78 2g2kA4 ASP 41 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 2g2kA4 VAL 42 H 0.02 0.45 -0.10 -0.55 8.24 8.06 2g2kA4 VAL 42 HA 0.02 0.04 0.40 -0.75 4.13 3.83 2g2kA4 VAL 42 HB 0.02 0.03 0.17 -0.04 2.12 2.31 2g2kA4 VAL 42 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 2g2kA4 VAL 42 HG23 -0.00 0.01 0.02 -0.04 0.95 0.94 2g2kA4 ALA 43 H 0.05 0.66 -0.12 -0.55 8.40 8.45 2g2kA4 ALA 43 HA 0.07 0.04 0.30 -0.75 4.34 3.99 2g2kA4 ALA 43 HB3 0.09 0.05 0.05 -0.04 1.41 1.55 2g2kA4 LYS 44 H 0.04 0.40 -0.42 -0.55 8.42 7.88 2g2kA4 LYS 44 HA 0.03 0.02 0.34 -0.75 4.32 3.95 2g2kA4 LYS 44 HB2 0.03 0.19 0.22 -0.04 1.87 2.27 2g2kA4 LYS 44 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 2g2kA4 LYS 44 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 2g2kA4 LYS 44 HG3 0.02 -0.05 0.03 -0.04 1.46 1.43 2g2kA4 LYS 44 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 2g2kA4 LYS 44 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 2g2kA4 LYS 44 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2g2kA4 LYS 44 HE3 0.01 0.06 -0.25 -0.04 2.99 2.78 2g2kA4 ALA 45 H 0.02 0.36 -0.12 -0.55 8.40 8.11 2g2kA4 ALA 45 HA 0.02 0.03 0.48 -0.75 4.34 4.12 2g2kA4 ALA 45 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 2g2kA4 LEU 46 H 0.03 0.31 -0.57 -0.55 8.37 7.59 2g2kA4 LEU 46 HA 0.03 0.03 0.53 -0.75 4.35 4.19 2g2kA4 LEU 46 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 2g2kA4 LEU 46 HB3 0.06 0.18 0.11 -0.04 1.64 1.94 2g2kA4 LEU 46 HG 0.06 -0.04 0.19 -0.04 1.64 1.80 2g2kA4 LEU 46 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.93 2g2kA4 LEU 46 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 2g2kA4 ASN 47 H 0.03 0.31 -0.67 -0.55 8.53 7.64 2g2kA4 ASN 47 HA 0.02 -0.01 0.35 -0.75 4.76 4.36 2g2kA4 ASN 47 HB2 0.01 0.06 0.44 -0.04 2.88 3.35 2g2kA4 ASN 47 HB3 0.01 -0.11 0.05 -0.04 2.79 2.70 2g2kA4 ASN 47 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 2g2kA4 ASN 47 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 2g2kA4 ARG 48 H 0.02 0.59 0.03 -0.55 8.46 8.55 2g2kA4 ARG 48 HA -0.00 0.03 0.52 -0.75 4.34 4.13 2g2kA4 ARG 48 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 2g2kA4 ARG 48 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.78 2g2kA4 ARG 48 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 2g2kA4 ARG 48 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.66 2g2kA4 ARG 48 HD2 -0.24 -0.03 0.05 -0.04 3.22 2.96 2g2kA4 ARG 48 HD3 -0.13 0.01 0.03 -0.04 3.22 3.08 2g2kA4 PRO 49 HA 0.08 0.18 0.40 -0.51 4.44 4.59 2g2kA4 PRO 49 HB2 0.06 -0.20 0.02 -0.04 2.28 2.12 2g2kA4 PRO 49 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 2g2kA4 PRO 49 HG2 0.30 -0.09 0.05 -0.04 2.03 2.24 2g2kA4 PRO 49 HG3 0.13 0.08 0.07 -0.04 2.03 2.27 2g2kA4 PRO 49 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2g2kA4 PRO 49 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 2g2kA4 PRO 50 HA 0.17 0.18 0.42 -0.51 4.44 4.69 2g2kA4 PRO 50 HB2 0.23 0.00 -0.10 -0.04 2.28 2.37 2g2kA4 PRO 50 HB3 0.15 0.10 0.00 -0.04 2.02 2.24 2g2kA4 PRO 50 HG2 0.25 0.01 -0.00 -0.04 2.03 2.24 2g2kA4 PRO 50 HG3 0.19 0.06 -0.11 -0.04 2.03 2.12 2g2kA4 PRO 50 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 2g2kA4 PRO 50 HD3 0.11 0.26 0.16 -0.04 3.65 4.14 2g2kA4 THR 51 H 0.04 0.17 -0.14 -0.55 8.28 7.79 2g2kA4 THR 51 HA 0.22 0.05 0.29 -0.75 4.39 4.20 2g2kA4 THR 51 HB -0.47 0.04 -0.02 -0.04 4.32 3.84 2g2kA4 THR 51 HG23 -0.87 0.01 -0.01 -0.04 1.22 0.31 2g2kA4 TYR 52 H 0.15 0.16 -0.73 -0.55 8.29 7.31 2g2kA4 TYR 52 HA -0.11 0.09 0.52 -0.75 4.56 4.30 2g2kA4 TYR 52 HB2 -0.02 0.08 0.06 -0.04 3.06 3.13 2g2kA4 TYR 52 HB3 -0.03 0.04 0.01 -0.04 2.98 2.96 2g2kA4 TYR 52 HD2 -0.05 -0.02 -0.02 -0.04 7.15 7.02 2g2kA4 TYR 52 HE2 -0.01 0.00 0.00 -0.04 6.85 6.80 2g2kA4 PRO 53 HA -0.17 0.05 0.43 -0.51 4.44 4.24 2g2kA4 PRO 53 HB2 0.31 -0.01 0.06 -0.04 2.28 2.60 2g2kA4 PRO 53 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 2g2kA4 PRO 53 HG2 0.25 0.01 0.05 -0.04 2.03 2.29 2g2kA4 PRO 53 HG3 0.19 0.11 0.01 -0.04 2.03 2.29 2g2kA4 PRO 53 HD2 0.17 -0.21 -0.14 -0.04 3.68 3.45 2g2kA4 PRO 53 HD3 0.19 0.16 0.15 -0.04 3.65 4.10 2g2kA4 THR 54 H 0.05 0.22 -0.95 -0.55 8.28 7.05 2g2kA4 THR 54 HA 0.23 0.02 0.40 -0.75 4.39 4.29 2g2kA4 THR 54 HB 0.10 -0.05 -0.10 -0.04 4.32 4.23 2g2kA4 THR 54 HG23 0.24 -0.05 -0.15 -0.04 1.22 1.22 2g2kA4 LYS 55 H -0.22 0.35 -0.28 -0.55 8.42 7.72 2g2kA4 LYS 55 HA -0.07 0.07 0.39 -0.75 4.32 3.97 2g2kA4 LYS 55 HB2 -0.33 0.14 0.16 -0.04 1.87 1.80 2g2kA4 LYS 55 HB3 -0.51 0.01 0.01 -0.04 1.79 1.26 2g2kA4 LYS 55 HG2 -0.08 0.00 -0.00 -0.04 1.46 1.34 2g2kA4 LYS 55 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.40 2g2kA4 LYS 55 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 2g2kA4 LYS 55 HD3 -0.10 0.01 0.01 -0.04 1.68 1.56 2g2kA4 LYS 55 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2g2kA4 LYS 55 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2g2kA4 TYR 56 H -0.62 0.14 -0.15 -0.55 8.29 7.11 2g2kA4 TYR 56 HA -0.06 0.09 0.41 -0.75 4.56 4.25 2g2kA4 TYR 56 HB2 -0.47 0.02 0.12 -0.04 3.06 2.70 2g2kA4 TYR 56 HB3 -0.20 0.03 0.03 -0.04 2.98 2.79 2g2kA4 TYR 56 HD2 -0.12 0.02 -0.05 -0.04 7.15 6.96 2g2kA4 TYR 56 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 2g2kA4 PHE 57 H -0.17 0.40 -0.13 -0.55 8.34 7.88 2g2kA4 PHE 57 HA 0.04 -0.00 0.36 -0.75 4.62 4.26 2g2kA4 PHE 57 HB2 0.02 0.10 0.14 -0.04 3.15 3.36 2g2kA4 PHE 57 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.94 2g2kA4 PHE 57 HD2 0.04 -0.00 -0.06 -0.04 7.28 7.22 2g2kA4 PHE 57 HE2 0.07 -0.02 -0.02 -0.04 7.38 7.37 2g2kA4 PHE 57 HZ 0.07 0.01 -0.00 -0.04 7.32 7.35 2g2kA4 GLY 58 H 0.11 0.34 -0.44 -0.55 8.43 7.89 2g2kA4 GLY 58 HA2 -0.03 -0.11 0.34 -0.51 4.01 3.69 2g2kA4 GLY 58 HA3 0.01 0.15 0.34 -0.51 4.01 4.00 2g2kA4 CYS 59 H 0.06 0.30 -0.41 -0.55 8.50 7.90 2g2kA4 CYS 59 HA 0.03 0.00 0.34 -0.75 4.58 4.20 2g2kA4 CYS 59 HB2 0.08 0.12 0.24 -0.04 2.97 3.37 2g2kA4 CYS 59 HB3 0.05 -0.03 0.01 -0.04 2.97 2.97 2g2kA4 GLU 60 H 0.06 0.35 -0.28 -0.55 8.60 8.19 2g2kA4 GLU 60 HA -0.00 0.02 0.44 -0.75 4.29 3.99 2g2kA4 GLU 60 HB2 0.09 0.12 0.22 -0.04 2.09 2.47 2g2kA4 GLU 60 HB3 0.00 -0.05 0.02 -0.04 1.99 1.93 2g2kA4 GLU 60 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 2g2kA4 GLU 60 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 2g2kA4 LEU 61 H -0.06 0.41 -0.07 -0.55 8.37 8.10 2g2kA4 LEU 61 HA -0.08 0.02 0.44 -0.75 4.35 3.98 2g2kA4 LEU 61 HB2 -0.84 -0.02 0.06 -0.04 1.64 0.80 2g2kA4 LEU 61 HB3 -0.29 -0.11 0.02 -0.04 1.64 1.22 2g2kA4 LEU 61 HG -0.15 0.37 0.16 -0.04 1.64 1.98 2g2kA4 LEU 61 HD13 -0.64 -0.01 -0.10 -0.04 0.93 0.14 2g2kA4 LEU 61 HD23 -0.09 -0.09 -0.22 -0.04 0.89 0.45 2g2kA4 GLY 62 H -0.02 0.31 -1.04 -0.55 8.43 7.13 2g2kA4 GLY 62 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 2g2kA4 GLY 62 HA3 0.02 -0.05 0.36 -0.51 4.01 3.84 2g2kA4 ALA 63 H -0.06 0.16 -0.66 -0.55 8.40 7.30 2g2kA4 ALA 63 HA 0.07 0.04 0.79 -0.75 4.34 4.49 2g2kA4 ALA 63 HB3 0.09 -0.05 0.03 -0.04 1.41 1.43 2g2kA4 GLN 64 H 0.03 0.06 0.06 -0.55 8.47 8.07 2g2kA4 GLN 64 HA -0.00 0.23 0.76 -0.75 4.36 4.59 2g2kA4 GLN 64 HB2 -0.00 -0.02 0.25 -0.04 2.15 2.33 2g2kA4 GLN 64 HB3 -0.01 -0.03 0.22 -0.04 2.02 2.17 2g2kA4 GLN 64 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.34 2g2kA4 GLN 64 HG3 0.01 0.13 -0.31 -0.04 2.39 2.18 2g2kA4 GLN 64 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2g2kA4 GLN 64 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2g2kA4 THR 65 H -0.04 0.21 0.25 -0.55 8.28 8.16 2g2kA4 THR 65 HA -0.13 0.13 0.85 -0.75 4.39 4.48 2g2kA4 THR 65 HB -0.28 -0.02 -0.05 -0.04 4.32 3.93 2g2kA4 THR 65 HG23 -0.05 0.11 -0.18 -0.04 1.22 1.05 2g2kA4 GLN 66 H -0.51 0.31 0.30 -0.55 8.47 8.02 2g2kA4 GLN 66 HA -0.14 0.03 0.72 -0.75 4.36 4.21 2g2kA4 GLN 66 HB2 -0.11 -0.16 -0.38 -0.04 2.15 1.47 2g2kA4 GLN 66 HB3 -0.11 -0.11 -0.03 -0.04 2.02 1.73 2g2kA4 GLN 66 HG2 -0.05 0.06 0.20 -0.04 2.40 2.58 2g2kA4 GLN 66 HG3 -0.04 -0.06 -0.06 -0.04 2.39 2.19 2g2kA4 GLN 66 HE21 -0.02 -0.03 -0.15 -0.04 6.97 6.73 2g2kA4 GLN 66 HE22 0.01 -0.01 -0.12 -0.04 7.69 7.53 2g2kA4 PHE 67 H 0.02 0.19 0.20 -0.55 8.34 8.20 2g2kA4 PHE 67 HA 0.06 0.15 1.09 -0.75 4.62 5.16 2g2kA4 PHE 67 HB2 -0.09 -0.00 0.05 -0.04 3.15 3.07 2g2kA4 PHE 67 HB3 -0.18 0.01 -0.09 -0.04 3.06 2.75 2g2kA4 PHE 67 HD2 -0.48 -0.01 -0.05 -0.04 7.28 6.70 2g2kA4 PHE 67 HE2 -0.19 0.02 -0.07 -0.04 7.38 7.10 2g2kA4 PHE 67 HZ -0.09 0.00 -0.10 -0.04 7.32 7.09 2g2kA4 ASP 68 H 0.56 0.33 0.10 -0.55 8.40 8.84 2g2kA4 ASP 68 HA 0.13 0.16 1.00 -0.75 4.63 5.17 2g2kA4 ASP 68 HB2 0.19 -0.11 0.29 -0.04 2.71 3.04 2g2kA4 ASP 68 HB3 0.10 -0.08 0.06 -0.04 2.70 2.74 2g2kA4 VAL 69 H 0.09 0.23 0.16 -0.55 8.24 8.18 2g2kA4 VAL 69 HA 0.12 0.21 0.71 -0.75 4.13 4.42 2g2kA4 VAL 69 HB 0.03 0.09 0.06 -0.04 2.12 2.26 2g2kA4 VAL 69 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2g2kA4 VAL 69 HG23 0.04 0.02 0.11 -0.04 0.95 1.07 2g2kA4 LYS 70 H 0.05 0.08 0.13 -0.55 8.42 8.13 2g2kA4 LYS 70 HA 0.03 0.16 0.44 -0.75 4.32 4.19 2g2kA4 LYS 70 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 2g2kA4 LYS 70 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 2g2kA4 LYS 70 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2g2kA4 LYS 70 HG3 0.02 0.06 0.17 -0.04 1.46 1.66 2g2kA4 LYS 70 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2g2kA4 LYS 70 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 2g2kA4 LYS 70 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2g2kA4 LYS 70 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2g2kA4 ASN 71 H 0.08 -0.22 -0.99 -0.55 8.53 6.85 2g2kA4 ASN 71 HA 0.02 0.26 0.80 -0.75 4.76 5.09 2g2kA4 ASN 71 HB2 0.05 -0.11 -0.09 -0.04 2.88 2.69 2g2kA4 ASN 71 HB3 0.05 -0.07 -0.06 -0.04 2.79 2.67 2g2kA4 ASN 71 HD21 0.02 0.14 -0.09 -0.04 7.03 7.06 2g2kA4 ASN 71 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 2g2kA4 ASP 72 H 0.13 0.08 -0.27 -0.55 8.40 7.79 2g2kA4 ASP 72 HA 0.17 0.03 0.39 -0.75 4.63 4.47 2g2kA4 ASP 72 HB2 -0.04 0.28 0.31 -0.04 2.71 3.22 2g2kA4 ASP 72 HB3 -0.02 -0.07 0.17 -0.04 2.70 2.73 2g2kA4 ARG 73 H 0.07 -0.05 -0.35 -0.55 8.46 7.58 2g2kA4 ARG 73 HA -0.31 0.19 0.89 -0.75 4.34 4.36 2g2kA4 ARG 73 HB2 0.02 -0.10 -0.02 -0.04 1.90 1.76 2g2kA4 ARG 73 HB3 -0.04 0.02 -0.08 -0.04 1.80 1.66 2g2kA4 ARG 73 HG2 -0.07 0.16 -0.58 -0.04 1.67 1.15 2g2kA4 ARG 73 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.47 2g2kA4 ARG 73 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2g2kA4 ARG 73 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.06 2g2kA4 TYR 74 H -0.23 0.25 0.18 -0.55 8.29 7.94 2g2kA4 TYR 74 HA 0.03 0.07 1.06 -0.75 4.56 4.97 2g2kA4 TYR 74 HB2 0.14 -0.01 0.18 -0.04 3.06 3.33 2g2kA4 TYR 74 HB3 0.11 0.08 0.09 -0.04 2.98 3.22 2g2kA4 TYR 74 HD2 0.26 0.00 -0.49 -0.04 7.15 6.88 2g2kA4 TYR 74 HE2 0.08 0.09 -0.09 -0.04 6.85 6.89 2g2kA4 ILE 75 H -0.09 0.44 0.22 -0.55 8.25 8.28 2g2kA4 ILE 75 HA -0.02 0.00 1.10 -0.75 4.18 4.52 2g2kA4 ILE 75 HB -0.03 -0.06 -0.11 -0.04 1.89 1.64 2g2kA4 ILE 75 HG12 -0.00 -0.05 -0.19 -0.04 1.49 1.20 2g2kA4 ILE 75 HG13 0.02 -0.11 -0.74 -0.04 1.21 0.34 2g2kA4 ILE 75 HG23 -0.02 0.01 -0.52 -0.04 0.93 0.35 2g2kA4 ILE 75 HD13 0.00 0.00 -0.23 -0.04 0.88 0.61 2g2kA4 VAL 76 H -0.01 0.99 0.42 -0.55 8.24 9.09 2g2kA4 VAL 76 HA -0.11 -0.13 0.90 -0.75 4.13 4.04 2g2kA4 VAL 76 HB -0.01 0.41 0.05 -0.04 2.12 2.54 2g2kA4 VAL 76 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.76 2g2kA4 VAL 76 HG23 0.13 0.05 0.03 -0.04 0.95 1.11 2g2kA4 ASN 77 H -0.02 0.05 -0.20 -0.55 8.53 7.82 2g2kA4 ASN 77 HA 0.00 -0.03 0.39 -0.75 4.76 4.37 2g2kA4 ASN 77 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 2g2kA4 ASN 77 HB3 0.01 -0.17 0.14 -0.04 2.79 2.73 2g2kA4 ASN 77 HD21 0.03 -0.14 -0.05 -0.04 7.03 6.84 2g2kA4 ASN 77 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 2g2kA4 GLY 78 H -0.01 0.01 0.18 -0.55 8.43 8.06 2g2kA4 GLY 78 HA2 -0.04 -0.03 0.43 -0.51 4.01 3.86 2g2kA4 GLY 78 HA3 0.23 0.24 0.76 -0.51 4.01 4.73 2g2kA4 SER 79 H -0.28 0.08 0.18 -0.55 8.46 7.89 2g2kA4 SER 79 HA -0.44 0.08 0.56 -0.75 4.49 3.94 2g2kA4 SER 79 HB2 -0.15 0.01 -0.03 -0.04 3.95 3.74 2g2kA4 SER 79 HB3 -0.16 0.07 0.15 -0.04 3.93 3.96 2g2kA4 HIS 80 H -0.31 0.22 0.06 -0.55 8.41 7.83 2g2kA4 HIS 80 HA -0.01 0.17 0.76 -0.75 4.63 4.80 2g2kA4 HIS 80 HB2 -0.01 -0.07 -0.17 -0.04 3.26 2.97 2g2kA4 HIS 80 HB3 -0.01 0.01 0.01 -0.04 3.20 3.16 2g2kA4 HIS 80 HD2 -0.00 0.13 -0.21 -0.04 6.97 6.85 2g2kA4 HIS 80 HE1 -0.01 0.14 -0.37 -0.04 7.75 7.46 2g2kA4 GLU 81 H 0.08 0.17 0.14 -0.55 8.60 8.45 2g2kA4 GLU 81 HA 0.02 0.24 0.85 -0.75 4.29 4.65 2g2kA4 GLU 81 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 2g2kA4 GLU 81 HB3 0.02 0.12 0.04 -0.04 1.99 2.12 2g2kA4 GLU 81 HG2 0.04 -0.13 0.21 -0.04 2.34 2.42 2g2kA4 GLU 81 HG3 0.04 -0.07 -0.03 -0.04 2.34 2.23 2g2kA4 ALA 82 H 0.01 0.26 0.23 -0.55 8.40 8.35 2g2kA4 ALA 82 HA -0.00 0.05 0.35 -0.75 4.34 3.98 2g2kA4 ALA 82 HB3 -0.01 0.01 0.24 -0.04 1.41 1.61 2g2kA4 ASN 83 H 0.03 0.10 -0.20 -0.55 8.53 7.90 2g2kA4 ASN 83 HA 0.04 0.07 0.35 -0.75 4.76 4.47 2g2kA4 ASN 83 HB2 0.06 -0.01 0.10 -0.04 2.88 2.99 2g2kA4 ASN 83 HB3 0.07 0.04 -0.04 -0.04 2.79 2.81 2g2kA4 ASN 83 HD21 0.12 -0.03 0.03 -0.04 7.03 7.11 2g2kA4 ASN 83 HD22 0.30 0.03 0.01 -0.04 7.74 8.03 2g2kA4 LYS 84 H 0.03 0.19 -0.40 -0.55 8.42 7.69 2g2kA4 LYS 84 HA 0.01 0.08 0.48 -0.75 4.32 4.13 2g2kA4 LYS 84 HB2 0.03 -0.02 0.12 -0.04 1.87 1.95 2g2kA4 LYS 84 HB3 0.03 0.13 0.22 -0.04 1.79 2.13 2g2kA4 LYS 84 HG2 0.03 0.04 0.01 -0.04 1.46 1.49 2g2kA4 LYS 84 HG3 -0.01 0.02 -0.31 -0.04 1.46 1.12 2g2kA4 LYS 84 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 2g2kA4 LYS 84 HD3 0.00 -0.04 0.10 -0.04 1.68 1.69 2g2kA4 LYS 84 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2g2kA4 LYS 84 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 2g2kA4 LEU 85 H -0.00 0.38 -0.03 -0.55 8.37 8.16 2g2kA4 LEU 85 HA -0.05 0.06 0.37 -0.75 4.35 3.97 2g2kA4 LEU 85 HB2 -0.04 0.06 0.16 -0.04 1.64 1.79 2g2kA4 LEU 85 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.45 2g2kA4 LEU 85 HG -0.09 0.04 -0.04 -0.04 1.64 1.51 2g2kA4 LEU 85 HD13 -0.01 0.07 -0.12 -0.04 0.93 0.84 2g2kA4 LEU 85 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 2g2kA4 GLN 86 H -0.02 0.61 -0.13 -0.55 8.47 8.38 2g2kA4 GLN 86 HA -0.04 0.01 0.41 -0.75 4.36 3.99 2g2kA4 GLN 86 HB2 0.00 0.10 0.09 -0.04 2.15 2.30 2g2kA4 GLN 86 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 2g2kA4 GLN 86 HG2 -0.03 0.08 0.09 -0.04 2.40 2.50 2g2kA4 GLN 86 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.31 2g2kA4 GLN 86 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 2g2kA4 GLN 86 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 2g2kA4 ASP 87 H -0.00 0.40 -0.31 -0.55 8.40 7.94 2g2kA4 ASP 87 HA 0.01 -0.00 0.39 -0.75 4.63 4.27 2g2kA4 ASP 87 HB2 0.02 0.26 0.25 -0.04 2.71 3.20 2g2kA4 ASP 87 HB3 -0.01 0.08 0.18 -0.04 2.70 2.91 2g2kA4 MET 88 H -0.05 0.46 -0.15 -0.55 8.47 8.18 2g2kA4 MET 88 HA -0.16 0.05 0.48 -0.75 4.52 4.14 2g2kA4 MET 88 HB2 -0.20 -0.01 -0.01 -0.04 2.15 1.89 2g2kA4 MET 88 HB3 -0.13 0.03 0.09 -0.04 2.03 1.98 2g2kA4 MET 88 HG2 -0.06 0.37 0.22 -0.04 2.63 3.12 2g2kA4 MET 88 HG3 -0.07 0.03 0.23 -0.04 2.56 2.71 2g2kA4 MET 88 HE3 -0.02 -0.01 0.07 -0.04 2.10 2.10 2g2kA4 LEU 89 H -0.07 0.46 -0.04 -0.55 8.37 8.18 2g2kA4 LEU 89 HA -0.01 0.01 0.43 -0.75 4.35 4.03 2g2kA4 LEU 89 HB2 -0.05 0.17 0.19 -0.04 1.64 1.90 2g2kA4 LEU 89 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 2g2kA4 LEU 89 HG 0.03 -0.03 0.03 -0.04 1.64 1.63 2g2kA4 LEU 89 HD13 -0.19 0.06 0.00 -0.04 0.93 0.76 2g2kA4 LEU 89 HD23 0.20 -0.01 0.02 -0.04 0.89 1.06 2g2kA4 ASP 90 H -0.03 0.57 -0.36 -0.55 8.40 8.03 2g2kA4 ASP 90 HA -0.02 -0.03 0.37 -0.75 4.63 4.19 2g2kA4 ASP 90 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 2g2kA4 ASP 90 HB3 -0.01 0.10 0.23 -0.04 2.70 2.98 2g2kA4 GLY 91 H -0.01 0.49 -0.19 -0.55 8.43 8.17 2g2kA4 GLY 91 HA2 0.04 0.02 0.41 -0.51 4.01 3.97 2g2kA4 GLY 91 HA3 0.09 0.05 0.34 -0.51 4.01 3.98 2g2kA4 PHE 92 H 0.22 0.43 -0.14 -0.55 8.34 8.30 2g2kA4 PHE 92 HA 0.11 0.01 0.43 -0.75 4.62 4.41 2g2kA4 PHE 92 HB2 0.08 0.10 0.20 -0.04 3.15 3.49 2g2kA4 PHE 92 HB3 0.39 -0.03 -0.01 -0.04 3.06 3.38 2g2kA4 PHE 92 HD2 0.12 -0.07 -0.12 -0.04 7.28 7.17 2g2kA4 PHE 92 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2g2kA4 PHE 92 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 2g2kA4 ILE 93 H 0.01 0.73 0.02 -0.55 8.25 8.46 2g2kA4 ILE 93 HA -0.42 -0.13 0.46 -0.75 4.18 3.33 2g2kA4 ILE 93 HB -0.05 0.28 0.18 -0.04 1.89 2.26 2g2kA4 ILE 93 HG12 0.02 -0.04 0.04 -0.04 1.49 1.46 2g2kA4 ILE 93 HG13 0.08 -0.07 0.08 -0.04 1.21 1.25 2g2kA4 ILE 93 HG23 -0.08 -0.05 -0.12 -0.04 0.93 0.64 2g2kA4 ILE 93 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 2g2kA4 LYS 94 H -0.14 0.56 -0.40 -0.55 8.42 7.87 2g2kA4 LYS 94 HA -0.10 -0.03 0.35 -0.75 4.32 3.78 2g2kA4 LYS 94 HB2 -0.06 0.19 0.23 -0.04 1.87 2.20 2g2kA4 LYS 94 HB3 -0.05 -0.10 -0.01 -0.04 1.79 1.59 2g2kA4 LYS 94 HG2 -0.05 -0.10 0.07 -0.04 1.46 1.35 2g2kA4 LYS 94 HG3 -0.02 -0.11 -0.11 -0.04 1.46 1.18 2g2kA4 LYS 94 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.64 2g2kA4 LYS 94 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.61 2g2kA4 LYS 94 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2g2kA4 LYS 94 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2g2kA4 LYS 95 H -0.44 0.31 -0.47 -0.55 8.42 7.26 2g2kA4 LYS 95 HA -0.05 0.12 0.69 -0.75 4.32 4.34 2g2kA4 LYS 95 HB2 -0.05 0.09 0.10 -0.04 1.87 1.96 2g2kA4 LYS 95 HB3 0.16 -0.02 0.04 -0.04 1.79 1.93 2g2kA4 LYS 95 HG2 0.13 -0.11 -0.03 -0.04 1.46 1.41 2g2kA4 LYS 95 HG3 0.07 0.05 0.06 -0.04 1.46 1.60 2g2kA4 LYS 95 HD2 0.06 -0.11 0.01 -0.04 1.69 1.60 2g2kA4 LYS 95 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 2g2kA4 LYS 95 HE2 0.00 0.13 -0.08 -0.04 2.99 3.00 2g2kA4 LYS 95 HE3 -0.02 0.05 -0.21 -0.04 2.99 2.77 2g2kA4 PHE 96 H -1.42 0.20 0.07 -0.55 8.34 6.63 2g2kA4 PHE 96 HA -0.02 0.24 0.86 -0.75 4.62 4.95 2g2kA4 PHE 96 HB2 -0.05 -0.02 -0.10 -0.04 3.15 2.93 2g2kA4 PHE 96 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 2g2kA4 PHE 96 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 2g2kA4 PHE 96 HE2 -0.10 -0.07 -0.07 -0.04 7.38 7.10 2g2kA4 PHE 96 HZ -0.18 -0.12 -0.03 -0.04 7.32 6.95 2g2kA4 VAL 97 H -0.64 0.06 0.15 -0.55 8.24 7.25 2g2kA4 VAL 97 HA 0.01 0.00 0.41 -0.75 4.13 3.80 2g2kA4 VAL 97 HB -0.16 -0.01 0.28 -0.04 2.12 2.19 2g2kA4 VAL 97 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2g2kA4 VAL 97 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 2g2kA4 LEU 98 H -0.17 0.87 -0.03 -0.55 8.37 8.50 2g2kA4 LEU 98 HA -0.06 -0.00 0.32 -0.75 4.35 3.86 2g2kA4 LEU 98 HB2 -0.05 -0.05 0.03 -0.04 1.64 1.54 2g2kA4 LEU 98 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.43 2g2kA4 LEU 98 HG -0.08 0.09 0.12 -0.04 1.64 1.72 2g2kA4 LEU 98 HD13 -0.11 0.06 -0.77 -0.04 0.93 0.07 2g2kA4 LEU 98 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.81 2g2kA4 CYS 99 H -0.09 0.81 0.49 -0.55 8.50 9.16 2g2kA4 CYS 99 HA -0.11 0.18 0.36 -0.75 4.58 4.25 2g2kA4 CYS 99 HB2 -0.27 0.23 0.16 -0.04 2.97 3.05 2g2kA4 CYS 99 HB3 -0.10 -0.26 0.23 -0.04 2.97 2.80 2g2kA4 PRO 100 HA 0.04 0.14 0.36 -0.51 4.44 4.47 2g2kA4 PRO 100 HB2 0.07 0.02 0.03 -0.04 2.28 2.36 2g2kA4 PRO 100 HB3 0.07 0.06 0.12 -0.04 2.02 2.23 2g2kA4 PRO 100 HG2 0.25 -0.01 0.04 -0.04 2.03 2.27 2g2kA4 PRO 100 HG3 0.17 0.08 0.08 -0.04 2.03 2.33 2g2kA4 PRO 100 HD2 0.27 0.04 0.23 -0.04 3.68 4.17 2g2kA4 PRO 100 HD3 0.14 0.29 0.20 -0.04 3.65 4.24 2g2kA4 GLU 101 H 0.08 0.02 -0.47 -0.55 8.60 7.68 2g2kA4 GLU 101 HA 0.06 0.11 0.44 -0.75 4.29 4.14 2g2kA4 GLU 101 HB2 0.06 -0.08 0.05 -0.04 2.09 2.08 2g2kA4 GLU 101 HB3 0.05 0.03 -0.04 -0.04 1.99 1.99 2g2kA4 GLU 101 HG2 0.17 0.00 -0.02 -0.04 2.34 2.44 2g2kA4 GLU 101 HG3 0.18 -0.03 -0.01 -0.04 2.34 2.44 2g2kA4 CYS 102 H 0.01 -0.04 -0.19 -0.55 8.50 7.73 2g2kA4 CYS 102 HA 0.01 0.09 0.20 -0.75 4.58 4.12 2g2kA4 CYS 102 HB2 0.01 -0.06 -0.74 -0.04 2.97 2.13 2g2kA4 CYS 102 HB3 0.00 -0.09 0.03 -0.04 2.97 2.87 2g2kA4 GLU 103 H -0.02 0.05 0.16 -0.55 8.60 8.25 2g2kA4 GLU 103 HA -0.04 0.04 0.44 -0.75 4.29 3.98 2g2kA4 GLU 103 HB2 -0.03 0.02 -0.06 -0.04 2.09 1.98 2g2kA4 GLU 103 HB3 -0.02 0.08 -0.40 -0.04 1.99 1.61 2g2kA4 GLU 103 HG2 -0.03 0.05 0.08 -0.04 2.34 2.40 2g2kA4 GLU 103 HG3 -0.04 -0.07 -0.05 -0.04 2.34 2.15 2g2kA4 ASN 104 H -0.01 -0.17 -0.86 -0.55 8.53 6.94 2g2kA4 ASN 104 HA -0.00 0.12 0.68 -0.75 4.76 4.80 2g2kA4 ASN 104 HB2 0.00 0.02 -0.02 -0.04 2.88 2.84 2g2kA4 ASN 104 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 2g2kA4 ASN 104 HD21 0.00 0.10 0.00 -0.04 7.03 7.09 2g2kA4 ASN 104 HD22 0.00 -0.06 -0.00 -0.04 7.74 7.64 2g2kA4 PRO 105 HA 0.01 0.10 0.49 -0.51 4.44 4.53 2g2kA4 PRO 105 HB2 0.00 -0.08 -0.02 -0.04 2.28 2.15 2g2kA4 PRO 105 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 2g2kA4 PRO 105 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 2g2kA4 PRO 105 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2g2kA4 PRO 105 HD2 -0.02 -0.12 0.03 -0.04 3.68 3.53 2g2kA4 PRO 105 HD3 0.00 0.18 0.06 -0.04 3.65 3.85 2g2kA4 GLU 106 H 0.01 0.10 0.18 -0.55 8.60 8.35 2g2kA4 GLU 106 HA 0.02 0.10 0.41 -0.75 4.29 4.07 2g2kA4 GLU 106 HB2 0.04 0.03 0.09 -0.04 2.09 2.22 2g2kA4 GLU 106 HB3 0.03 0.07 0.14 -0.04 1.99 2.20 2g2kA4 GLU 106 HG2 0.02 -0.16 0.11 -0.04 2.34 2.26 2g2kA4 GLU 106 HG3 0.03 0.02 -0.09 -0.04 2.34 2.25 2g2kA4 THR 107 H 0.04 0.13 0.17 -0.55 8.28 8.08 2g2kA4 THR 107 HA 0.01 0.22 0.88 -0.75 4.39 4.74 2g2kA4 THR 107 HB 0.02 0.02 -0.21 -0.04 4.32 4.10 2g2kA4 THR 107 HG23 -0.09 0.05 -0.36 -0.04 1.22 0.77 2g2kA4 ASP 108 H -0.02 0.27 0.22 -0.55 8.40 8.33 2g2kA4 ASP 108 HA -0.13 0.19 0.88 -0.75 4.63 4.82 2g2kA4 ASP 108 HB2 0.08 -0.03 0.12 -0.04 2.71 2.84 2g2kA4 ASP 108 HB3 -0.31 0.04 0.01 -0.04 2.70 2.40 2g2kA4 LEU 109 H -0.32 0.16 0.12 -0.55 8.37 7.78 2g2kA4 LEU 109 HA -0.36 0.22 0.84 -0.75 4.35 4.29 2g2kA4 LEU 109 HB2 -0.28 -0.02 -0.02 -0.04 1.64 1.28 2g2kA4 LEU 109 HB3 -0.21 -0.00 0.20 -0.04 1.64 1.59 2g2kA4 LEU 109 HG -0.24 0.05 -0.19 -0.04 1.64 1.22 2g2kA4 LEU 109 HD13 -0.46 -0.01 -0.11 -0.04 0.93 0.31 2g2kA4 LEU 109 HD23 -0.16 0.01 -0.06 -0.04 0.89 0.64 2g2kA4 HIS 110 H -0.26 0.95 0.39 -0.55 8.41 8.94 2g2kA4 HIS 110 HA -0.04 0.15 0.88 -0.75 4.63 4.86 2g2kA4 HIS 110 HB2 -0.03 -0.03 0.11 -0.04 3.26 3.28 2g2kA4 HIS 110 HB3 -0.02 0.01 -0.01 -0.04 3.20 3.13 2g2kA4 HIS 110 HD2 -0.00 -0.10 -0.05 -0.04 6.97 6.77 2g2kA4 HIS 110 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 2g2kA4 VAL 111 H 0.02 0.22 0.15 -0.55 8.24 8.08 2g2kA4 VAL 111 HA -0.02 0.20 1.12 -0.75 4.13 4.67 2g2kA4 VAL 111 HB -0.04 0.14 -0.04 -0.04 2.12 2.13 2g2kA4 VAL 111 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 2g2kA4 VAL 111 HG23 -0.02 -0.01 0.03 -0.04 0.95 0.90 2g2kA4 ASN 112 H -0.01 0.45 0.21 -0.55 8.53 8.64 2g2kA4 ASN 112 HA -0.00 0.18 0.75 -0.75 4.76 4.94 2g2kA4 ASN 112 HB2 -0.01 0.03 0.14 -0.04 2.88 3.01 2g2kA4 ASN 112 HB3 -0.01 -0.19 0.04 -0.04 2.79 2.59 2g2kA4 ASN 112 HD21 0.01 0.04 -0.21 -0.04 7.03 6.84 2g2kA4 ASN 112 HD22 0.01 0.00 -0.17 -0.04 7.74 7.54 2g2kA4 PRO 113 HA -0.01 0.18 0.45 -0.51 4.44 4.55 2g2kA4 PRO 113 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 2g2kA4 PRO 113 HB3 -0.01 0.12 0.10 -0.04 2.02 2.19 2g2kA4 PRO 113 HG2 -0.01 -0.03 0.14 -0.04 2.03 2.09 2g2kA4 PRO 113 HG3 -0.01 0.10 0.14 -0.04 2.03 2.23 2g2kA4 PRO 113 HD2 -0.01 0.00 0.31 -0.04 3.68 3.94 2g2kA4 PRO 113 HD3 -0.01 0.38 0.32 -0.04 3.65 4.30 2g2kA4 LYS 114 H -0.01 0.11 -0.05 -0.55 8.42 7.91 2g2kA4 LYS 114 HA -0.01 0.12 0.43 -0.75 4.32 4.11 2g2kA4 LYS 114 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2g2kA4 LYS 114 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 2g2kA4 LYS 114 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.35 2g2kA4 LYS 114 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.40 2g2kA4 LYS 114 HD2 -0.01 0.01 0.04 -0.04 1.69 1.70 2g2kA4 LYS 114 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 2g2kA4 LYS 114 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 2g2kA4 LYS 114 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2g2kA4 LYS 115 H -0.01 -0.02 -0.31 -0.55 8.42 7.53 2g2kA4 LYS 115 HA -0.01 0.18 0.67 -0.75 4.32 4.41 2g2kA4 LYS 115 HB2 -0.01 -0.06 -0.04 -0.04 1.87 1.73 2g2kA4 LYS 115 HB3 -0.01 -0.04 -0.04 -0.04 1.79 1.66 2g2kA4 LYS 115 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.35 2g2kA4 LYS 115 HG3 -0.00 0.08 0.10 -0.04 1.46 1.59 2g2kA4 LYS 115 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2g2kA4 LYS 115 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2g2kA4 LYS 115 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2g2kA4 LYS 115 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2g2kA4 GLN 116 H -0.01 0.01 -0.46 -0.55 8.47 7.46 2g2kA4 GLN 116 HA -0.02 0.03 0.33 -0.75 4.36 3.95 2g2kA4 GLN 116 HB2 -0.01 0.07 -0.61 -0.04 2.15 1.56 2g2kA4 GLN 116 HB3 -0.02 -0.03 0.22 -0.04 2.02 2.15 2g2kA4 GLN 116 HG2 -0.01 0.00 0.05 -0.04 2.40 2.40 2g2kA4 GLN 116 HG3 -0.01 0.13 -0.09 -0.04 2.39 2.38 2g2kA4 GLN 116 HE21 -0.02 0.06 0.01 -0.04 6.97 6.99 2g2kA4 GLN 116 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 2g2kA4 THR 117 H -0.02 0.23 0.01 -0.55 8.28 7.95 2g2kA4 THR 117 HA -0.04 0.23 0.85 -0.75 4.39 4.67 2g2kA4 THR 117 HB -0.01 -0.12 -0.11 -0.04 4.32 4.03 2g2kA4 THR 117 HG23 -0.03 0.02 0.07 -0.04 1.22 1.24 2g2kA4 ILE 118 H -0.05 0.28 0.20 -0.55 8.25 8.13 2g2kA4 ILE 118 HA -0.05 0.17 1.00 -0.75 4.18 4.54 2g2kA4 ILE 118 HB -0.09 -0.02 0.07 -0.04 1.89 1.81 2g2kA4 ILE 118 HG12 -0.07 0.02 -0.20 -0.04 1.49 1.20 2g2kA4 ILE 118 HG13 -0.06 -0.05 -0.62 -0.04 1.21 0.44 2g2kA4 ILE 118 HG23 -0.17 -0.02 -0.22 -0.04 0.93 0.49 2g2kA4 ILE 118 HD13 -0.09 0.03 -0.38 -0.04 0.88 0.41 2g2kA4 GLY 119 H -0.04 0.70 0.28 -0.55 8.43 8.83 2g2kA4 GLY 119 HA2 -0.02 0.16 0.87 -0.51 4.01 4.51 2g2kA4 GLY 119 HA3 0.03 -0.04 0.23 -0.51 4.01 3.71 2g2kA4 ASN 120 H 0.05 0.47 0.01 -0.55 8.53 8.52 2g2kA4 ASN 120 HA -0.07 0.19 1.00 -0.75 4.76 5.11 2g2kA4 ASN 120 HB2 -0.07 -0.04 -0.01 -0.04 2.88 2.71 2g2kA4 ASN 120 HB3 -0.23 -0.06 -0.12 -0.04 2.79 2.34 2g2kA4 ASN 120 HD21 0.02 -0.04 -0.19 -0.04 7.03 6.78 2g2kA4 ASN 120 HD22 0.14 0.07 0.11 -0.04 7.74 8.02 2g2kA4 SER 121 H 0.15 0.20 0.25 -0.55 8.46 8.52 2g2kA4 SER 121 HA 0.21 0.11 1.10 -0.75 4.49 5.16 2g2kA4 SER 121 HB2 0.13 0.03 0.10 -0.04 3.95 4.16 2g2kA4 SER 121 HB3 0.16 -0.09 0.19 -0.04 3.93 4.15 2g2kA4 CYS 122 H 0.04 0.19 0.13 -0.55 8.50 8.31 2g2kA4 CYS 122 HA -0.01 0.31 0.68 -0.75 4.58 4.80 2g2kA4 CYS 122 HB2 -0.06 0.09 -0.01 -0.04 2.97 2.95 2g2kA4 CYS 122 HB3 -0.24 0.11 0.03 -0.04 2.97 2.83 2g2kA4 LYS 123 H 0.02 0.49 0.19 -0.55 8.42 8.57 2g2kA4 LYS 123 HA 0.04 0.04 0.28 -0.75 4.32 3.92 2g2kA4 LYS 123 HB2 0.03 0.04 0.13 -0.04 1.87 2.02 2g2kA4 LYS 123 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 2g2kA4 LYS 123 HG2 0.02 0.02 -0.01 -0.04 1.46 1.44 2g2kA4 LYS 123 HG3 0.02 0.04 -0.14 -0.04 1.46 1.33 2g2kA4 LYS 123 HD2 0.03 -0.03 0.08 -0.04 1.69 1.72 2g2kA4 LYS 123 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2g2kA4 LYS 123 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2g2kA4 LYS 123 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 2g2kA4 ALA 124 H 0.02 -0.02 -0.78 -0.55 8.40 7.08 2g2kA4 ALA 124 HA 0.03 0.04 0.29 -0.75 4.34 3.94 2g2kA4 ALA 124 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 2g2kA4 CYS 125 H 0.07 0.13 -0.25 -0.55 8.50 7.90 2g2kA4 CYS 125 HA 0.04 0.14 0.38 -0.75 4.58 4.39 2g2kA4 CYS 125 HB2 0.05 -0.09 -0.51 -0.04 2.97 2.38 2g2kA4 CYS 125 HB3 0.04 -0.08 0.11 -0.04 2.97 3.01 2g2kA4 GLY 126 H 0.07 0.39 -0.00 -0.55 8.43 8.35 2g2kA4 GLY 126 HA2 0.08 0.01 0.31 -0.51 4.01 3.90 2g2kA4 GLY 126 HA3 0.06 0.23 0.78 -0.51 4.01 4.57 2g2kA4 TYR 127 H 0.11 0.37 -0.31 -0.55 8.29 7.91 2g2kA4 TYR 127 HA 0.02 0.06 0.35 -0.75 4.56 4.24 2g2kA4 TYR 127 HB2 0.02 -0.03 -0.10 -0.04 3.06 2.91 2g2kA4 TYR 127 HB3 0.03 -0.08 -0.02 -0.04 2.98 2.88 2g2kA4 TYR 127 HD2 0.03 -0.08 -0.30 -0.04 7.15 6.76 2g2kA4 TYR 127 HE2 0.03 -0.06 -0.05 -0.04 6.85 6.74 2g2kA4 ARG 128 H 0.29 1.05 0.15 -0.55 8.46 9.40 2g2kA4 ARG 128 HA 0.15 -0.08 0.25 -0.75 4.34 3.91 2g2kA4 ARG 128 HB2 -0.06 0.29 0.31 -0.04 1.90 2.40 2g2kA4 ARG 128 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 2g2kA4 ARG 128 HG2 0.04 -0.24 -0.96 -0.04 1.67 0.47 2g2kA4 ARG 128 HG3 -0.00 0.03 -0.22 -0.04 1.67 1.44 2g2kA4 ARG 128 HD2 0.06 -0.00 -0.08 -0.04 3.22 3.15 2g2kA4 ARG 128 HD3 0.05 -0.05 -0.14 -0.04 3.22 3.04 2g2kA4 GLY 129 H 0.25 0.29 -0.06 -0.55 8.43 8.36 2g2kA4 GLY 129 HA2 0.34 0.23 0.91 -0.51 4.01 4.98 2g2kA4 GLY 129 HA3 0.34 0.09 0.50 -0.51 4.01 4.44 2g2kA4 MET 130 H 0.07 0.28 -0.19 -0.55 8.47 8.09 2g2kA4 MET 130 HA 0.03 0.03 0.81 -0.75 4.52 4.63 2g2kA4 MET 130 HB2 0.03 -0.07 0.00 -0.04 2.15 2.07 2g2kA4 MET 130 HB3 0.02 0.01 0.08 -0.04 2.03 2.11 2g2kA4 MET 130 HG2 0.00 0.00 -0.16 -0.04 2.63 2.44 2g2kA4 MET 130 HG3 -0.00 0.25 -0.06 -0.04 2.56 2.70 2g2kA4 MET 130 HE3 -0.01 -0.00 -0.14 -0.04 2.10 1.91 2g2kA4 LEU 131 H -0.00 0.38 0.37 -0.55 8.37 8.57 2g2kA4 LEU 131 HA 0.03 0.04 0.63 -0.75 4.35 4.30 2g2kA4 LEU 131 HB2 -0.03 0.06 0.17 -0.04 1.64 1.80 2g2kA4 LEU 131 HB3 0.01 -0.13 0.03 -0.04 1.64 1.52 2g2kA4 LEU 131 HG 0.05 0.08 -0.07 -0.04 1.64 1.66 2g2kA4 LEU 131 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2g2kA4 LEU 131 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.89 2g2kA4 ASP 132 H 0.00 0.05 0.23 -0.55 8.40 8.13 2g2kA4 ASP 132 HA -0.06 0.23 0.86 -0.75 4.63 4.90 2g2kA4 ASP 132 HB2 0.00 -0.03 0.03 -0.04 2.71 2.67 2g2kA4 ASP 132 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 2g2kA4 THR 133 H -0.01 -0.13 0.10 -0.55 8.28 7.70 2g2kA4 THR 133 HA 0.05 0.10 0.36 -0.75 4.39 4.15 2g2kA4 THR 133 HB 0.03 0.02 0.16 -0.04 4.32 4.50 2g2kA4 THR 133 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 2g2kA4 HIS 134 H 0.12 0.22 0.16 -0.55 8.41 8.37 2g2kA4 HIS 134 HA 0.04 0.12 0.62 -0.75 4.63 4.66 2g2kA4 HIS 134 HB2 0.05 -0.03 -0.17 -0.04 3.26 3.08 2g2kA4 HIS 134 HB3 0.08 0.00 -0.05 -0.04 3.20 3.19 2g2kA4 HIS 134 HD2 -0.01 -0.14 0.10 -0.04 6.97 6.88 2g2kA4 HIS 134 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 2g2kA4 HIS 135 H 0.20 0.20 0.14 -0.55 8.41 8.40 2g2kA4 HIS 135 HA 0.10 0.04 0.33 -0.75 4.63 4.35 2g2kA4 HIS 135 HB2 0.10 -0.06 -0.54 -0.04 3.26 2.71 2g2kA4 HIS 135 HB3 0.07 0.07 0.26 -0.04 3.20 3.55 2g2kA4 HIS 135 HD2 0.03 0.00 -0.01 -0.04 6.97 6.94 2g2kA4 HIS 135 HE1 0.05 0.00 0.01 -0.04 7.75 7.77 2g2kA4 LYS 136 H 0.11 0.01 -0.24 -0.55 8.42 7.75 2g2kA4 LYS 136 HA 0.13 0.28 0.78 -0.75 4.32 4.76 2g2kA4 LYS 136 HB2 0.10 0.18 -0.32 -0.04 1.87 1.78 2g2kA4 LYS 136 HB3 0.07 -0.18 -0.10 -0.04 1.79 1.53 2g2kA4 LYS 136 HG2 0.07 -0.02 0.05 -0.04 1.46 1.51 2g2kA4 LYS 136 HG3 0.08 0.06 0.16 -0.04 1.46 1.72 2g2kA4 LYS 136 HD2 0.08 0.11 -0.04 -0.04 1.69 1.80 2g2kA4 LYS 136 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.66 2g2kA4 LYS 136 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 2g2kA4 LYS 136 HE3 0.05 -0.02 0.04 -0.04 2.99 3.02 2g2kA4 LEU 137 H 0.09 0.27 0.11 -0.55 8.37 8.29 2g2kA4 LEU 137 HA 0.11 0.07 0.31 -0.75 4.35 4.09 2g2kA4 LEU 137 HB2 -0.00 0.05 0.03 -0.04 1.64 1.68 2g2kA4 LEU 137 HB3 0.10 0.06 0.11 -0.04 1.64 1.87 2g2kA4 LEU 137 HG 0.07 -0.29 -0.02 -0.04 1.64 1.35 2g2kA4 LEU 137 HD13 0.00 0.01 -0.31 -0.04 0.93 0.59 2g2kA4 LEU 137 HD23 0.11 0.03 -0.01 -0.04 0.89 0.98 2g2kA4 CYS 138 H 0.05 0.00 -0.72 -0.55 8.50 7.28 2g2kA4 CYS 138 HA -0.05 0.08 0.30 -0.75 4.58 4.16 2g2kA4 CYS 138 HB2 -0.01 -0.05 -0.16 -0.04 2.97 2.70 2g2kA4 CYS 138 HB3 -0.04 0.12 -0.11 -0.04 2.97 2.90 2g2kA4 THR 139 H 0.04 0.43 -0.17 -0.55 8.28 8.04 2g2kA4 THR 139 HA -0.04 0.12 0.40 -0.75 4.39 4.12 2g2kA4 THR 139 HB 0.06 0.05 0.02 -0.04 4.32 4.41 2g2kA4 THR 139 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 2g2kA4 PHE 140 H 0.22 0.19 -0.25 -0.55 8.34 7.95 2g2kA4 PHE 140 HA -0.00 0.05 0.27 -0.75 4.62 4.19 2g2kA4 PHE 140 HB2 0.03 -0.08 0.09 -0.04 3.15 3.14 2g2kA4 PHE 140 HB3 0.02 0.06 -0.00 -0.04 3.06 3.10 2g2kA4 PHE 140 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 2g2kA4 PHE 140 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 2g2kA4 PHE 140 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2g2kA4 ILE 141 H 0.09 0.39 -0.21 -0.55 8.25 7.98 2g2kA4 ILE 141 HA 0.04 0.07 0.38 -0.75 4.18 3.92 2g2kA4 ILE 141 HB -0.10 -0.01 -0.04 -0.04 1.89 1.70 2g2kA4 ILE 141 HG12 -0.04 0.09 0.16 -0.04 1.49 1.66 2g2kA4 ILE 141 HG13 -0.08 0.10 0.02 -0.04 1.21 1.21 2g2kA4 ILE 141 HG23 -0.14 -0.01 -0.04 -0.04 0.93 0.70 2g2kA4 ILE 141 HD13 -0.20 -0.04 -0.08 -0.04 0.88 0.51 2g2kA4 LEU 142 H -0.03 0.47 -0.19 -0.55 8.37 8.07 2g2kA4 LEU 142 HA -0.05 0.01 0.29 -0.75 4.35 3.84 2g2kA4 LEU 142 HB2 -0.06 0.15 0.15 -0.04 1.64 1.83 2g2kA4 LEU 142 HB3 -0.05 -0.06 0.13 -0.04 1.64 1.61 2g2kA4 LEU 142 HG -0.07 -0.04 0.03 -0.04 1.64 1.51 2g2kA4 LEU 142 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 2g2kA4 LEU 142 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.68 2g2kA4 LYS 143 H -0.06 0.97 -0.09 -0.55 8.42 8.69 2g2kA4 LYS 143 HA -0.06 0.02 0.46 -0.75 4.32 3.99 2g2kA4 LYS 143 HB2 -0.11 -0.10 0.13 -0.04 1.87 1.74 2g2kA4 LYS 143 HB3 -0.09 -0.10 0.08 -0.04 1.79 1.65 2g2kA4 LYS 143 HG2 -0.24 -0.22 -0.26 -0.04 1.46 0.71 2g2kA4 LYS 143 HG3 -0.18 0.39 -0.10 -0.04 1.46 1.53 2g2kA4 LYS 143 HD2 -0.60 -0.08 -0.09 -0.04 1.69 0.89 2g2kA4 LYS 143 HD3 -0.22 0.02 -0.12 -0.04 1.68 1.32 2g2kA4 LYS 143 HE2 -0.16 -0.00 0.01 -0.04 2.99 2.79 2g2kA4 LYS 143 HE3 -0.22 -0.06 -0.06 -0.04 2.99 2.61 2g2kA4 ASN 144 H -0.05 0.23 -1.18 -0.55 8.53 6.99 2g2kA4 ASN 144 HA -0.05 0.09 0.79 -0.75 4.76 4.84 2g2kA4 ASN 144 HB2 0.00 0.19 0.22 -0.04 2.88 3.26 2g2kA4 ASN 144 HB3 0.01 -0.14 0.16 -0.04 2.79 2.79 2g2kA4 ASN 144 HD21 0.09 -0.09 -0.05 -0.04 7.03 6.93 2g2kA4 ASN 144 HD22 0.09 -0.06 -0.03 -0.04 7.74 7.69 2g2kA4 PRO 145 HA -0.02 0.12 0.41 -0.51 4.44 4.44 2g2kA4 PRO 145 HB2 -0.02 -0.05 -0.09 -0.04 2.28 2.08 2g2kA4 PRO 145 HB3 -0.02 0.06 0.02 -0.04 2.02 2.04 2g2kA4 PRO 145 HG2 -0.02 -0.07 0.08 -0.04 2.03 1.97 2g2kA4 PRO 145 HG3 -0.03 0.01 0.01 -0.04 2.03 1.98 2g2kA4 PRO 145 HD2 -0.04 0.13 0.06 -0.04 3.68 3.79 2g2kA4 PRO 145 HD3 -0.04 0.11 -0.65 -0.04 3.65 3.03 2g2kA4 PRO 146 HA -0.01 0.03 0.39 -0.51 4.44 4.35 2g2kA4 PRO 146 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 2g2kA4 PRO 146 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 2g2kA4 PRO 146 HG2 -0.02 0.02 0.09 -0.04 2.03 2.09 2g2kA4 PRO 146 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2g2kA4 PRO 146 HD2 -0.02 0.05 0.16 -0.04 3.68 3.82 2g2kA4 PRO 146 HD3 -0.02 0.36 0.29 -0.04 3.65 4.25 2g2kA4 GLU 147 H -0.01 0.20 0.19 -0.55 8.60 8.43 2g2kA4 GLU 147 HA -0.01 0.01 0.29 -0.75 4.29 3.83 2g2kA4 GLU 147 HB2 -0.01 0.05 0.19 -0.04 2.09 2.28 2g2kA4 GLU 147 HB3 -0.00 -0.05 0.21 -0.04 1.99 2.11 2g2kA4 GLU 147 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 2g2kA4 GLU 147 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.23 2g2kA4 ASN 148 H -0.01 0.28 0.35 -0.55 8.53 8.60 2g2kA4 ASN 148 HA -0.00 -0.04 0.49 -0.75 4.76 4.46 2g2kA4 ASN 148 HB2 -0.01 0.24 -0.31 -0.04 2.88 2.76 2g2kA4 ASN 148 HB3 -0.01 -0.11 0.03 -0.04 2.79 2.67 2g2kA4 ASN 148 HD21 -0.01 -0.08 -0.39 -0.04 7.03 6.52 2g2kA4 ASN 148 HD22 -0.00 -0.12 -0.05 -0.04 7.74 7.53 2g2kA4 SER 149 H -0.00 0.08 0.16 -0.55 8.46 8.15 2g2kA4 SER 149 HA -0.01 0.09 0.51 -0.75 4.49 4.33 2g2kA4 SER 149 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2g2kA4 SER 149 HB3 -0.00 -0.06 0.20 -0.04 3.93 4.02 2g2kA4 ASP 150 H -0.01 -0.00 -0.03 -0.55 8.40 7.82 2g2kA4 ASP 150 HA -0.01 0.27 0.78 -0.75 4.63 4.92 2g2kA4 ASP 150 HB2 -0.00 -0.06 0.21 -0.04 2.71 2.82 2g2kA4 ASP 150 HB3 -0.00 0.07 -0.13 -0.04 2.70 2.60 2g2kA4 SER 151 H -0.01 0.17 0.15 -0.55 8.46 8.23 2g2kA4 SER 151 HA -0.01 0.24 0.84 -0.75 4.49 4.80 2g2kA4 SER 151 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.95 2g2kA4 SER 151 HB3 -0.01 0.03 0.08 -0.04 3.93 3.98 2g2kA4 GLY 152 H -0.01 -0.05 -0.06 -0.55 8.43 7.77 2g2kA4 GLY 152 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.74 2g2kA4 GLY 152 HA3 -0.00 -0.00 0.35 -0.51 4.01 3.84 2g2kA4 THR 153 H -0.00 0.05 0.15 -0.55 8.28 7.92 2g2kA4 THR 153 HA 0.00 -0.02 0.37 -0.75 4.39 3.98 2g2kA4 THR 153 HB 0.00 0.11 0.13 -0.04 4.32 4.52 2g2kA4 THR 153 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2g2kA4 GLY 154 H 0.01 0.08 0.04 -0.55 8.43 8.01 2g2kA4 GLY 154 HA2 0.00 0.17 0.55 -0.51 4.01 4.22 2g2kA4 GLY 154 HA3 0.00 -0.02 0.27 -0.51 4.01 3.75 2g2kA4 LYS 155 H 0.01 0.08 -0.16 -0.55 8.42 7.79 2g2kA4 LYS 155 HA 0.01 0.05 0.41 -0.75 4.32 4.03 2g2kA4 LYS 155 HB2 0.00 -0.11 -0.36 -0.04 1.87 1.37 2g2kA4 LYS 155 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 2g2kA4 LYS 155 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 2g2kA4 LYS 155 HG3 0.00 0.22 0.34 -0.04 1.46 1.97 2g2kA4 LYS 155 HD2 -0.00 -0.07 -0.16 -0.04 1.69 1.42 2g2kA4 LYS 155 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.54 2g2kA4 LYS 155 HE2 -0.00 0.03 0.07 -0.04 2.99 3.04 2g2kA4 LYS 155 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2g2kA4 LYS 156 H 0.01 0.12 -0.04 -0.55 8.42 7.95 2g2kA4 LYS 156 HA -0.00 0.06 0.19 -0.75 4.32 3.81 2g2kA4 LYS 156 HB2 -0.03 0.23 -0.05 -0.04 1.87 1.97 2g2kA4 LYS 156 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 2g2kA4 LYS 156 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 2g2kA4 LYS 156 HG3 -0.01 -0.07 -0.41 -0.04 1.46 0.93 2g2kA4 LYS 156 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 2g2kA4 LYS 156 HD3 -0.04 0.02 -0.04 -0.04 1.68 1.58 2g2kA4 LYS 156 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2g2kA4 LYS 156 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90