============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 3 1.000 15.022 -7.851 -8.723 -99.200 -91.000 TRP 7 1.040 7.287 -5.121 6.030 -99.200 -91.000 TRP6 7 1.020 8.150 -2.922 5.606 -99.200 -91.000 PHE 10 1.000 2.067 -12.472 13.780 -99.200 -91.000 TYR 19 0.840 3.620 -1.557 6.571 -99.200 -91.000 HIS 46 0.900 -7.216 4.344 5.212 -99.200 -91.000 PHE 49 1.000 -5.461 14.300 7.245 -99.200 -91.000 PHE 66 1.000 -5.586 10.199 -7.875 -99.200 -91.000 TYR 82 0.840 1.037 9.098 0.219 -99.200 -91.000 HIS 83 0.900 -1.467 3.483 6.006 -99.200 -91.000 PHE 84 1.000 -2.345 -0.890 -1.510 -99.200 -91.000 PHE 105 1.000 0.129 0.387 -11.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6wA31 GLY 1 HA2 -0.27 -0.08 0.20 -0.51 4.01 3.35 2k6wA31 GLY 1 HA3 -0.30 -0.11 0.27 -0.51 4.01 3.36 2k6wA31 SER 2 H -0.19 0.08 0.16 -0.55 8.46 7.96 2k6wA31 SER 2 HA -0.05 0.05 0.67 -0.75 4.49 4.39 2k6wA31 SER 2 HB2 0.00 -0.11 0.19 -0.04 3.95 3.99 2k6wA31 SER 2 HB3 -0.02 -0.14 0.30 -0.04 3.93 4.04 2k6wA31 PHE 3 H 0.14 0.03 0.11 -0.55 8.34 8.07 2k6wA31 PHE 3 HA 0.04 0.23 0.65 -0.75 4.62 4.79 2k6wA31 PHE 3 HB2 0.04 -0.05 -0.01 -0.04 3.15 3.08 2k6wA31 PHE 3 HB3 0.03 -0.04 0.10 -0.04 3.06 3.11 2k6wA31 PHE 3 HD2 0.03 -0.09 -0.05 -0.04 7.28 7.12 2k6wA31 PHE 3 HE2 0.02 -0.08 -0.01 -0.04 7.38 7.26 2k6wA31 PHE 3 HZ 0.01 -0.11 -0.01 -0.04 7.32 7.18 2k6wA31 THR 4 H 0.12 0.03 0.10 -0.55 8.28 7.98 2k6wA31 THR 4 HA 0.14 0.03 0.53 -0.75 4.39 4.33 2k6wA31 THR 4 HB 0.13 0.03 -0.02 -0.04 4.32 4.42 2k6wA31 THR 4 HG23 0.12 0.01 0.05 -0.04 1.22 1.36 2k6wA31 GLU 5 H 0.14 0.15 0.12 -0.55 8.60 8.47 2k6wA31 GLU 5 HA 0.16 0.19 0.46 -0.75 4.29 4.34 2k6wA31 GLU 5 HB2 0.17 -0.09 0.15 -0.04 2.09 2.28 2k6wA31 GLU 5 HB3 0.15 0.04 0.13 -0.04 1.99 2.27 2k6wA31 GLU 5 HG2 0.10 0.01 0.02 -0.04 2.34 2.42 2k6wA31 GLU 5 HG3 0.11 0.10 -0.03 -0.04 2.34 2.48 2k6wA31 GLY 6 H 0.21 0.62 -0.34 -0.55 8.43 8.38 2k6wA31 GLY 6 HA2 0.37 0.13 0.86 -0.51 4.01 4.87 2k6wA31 GLY 6 HA3 0.19 -0.01 0.33 -0.51 4.01 4.02 2k6wA31 TRP 7 H 0.08 0.53 0.32 -0.55 7.97 8.35 2k6wA31 TRP 7 HA 0.06 0.22 0.72 -0.75 4.62 4.87 2k6wA31 TRP 7 HB2 0.08 0.05 0.01 -0.04 3.23 3.33 2k6wA31 TRP 7 HB3 0.09 0.05 -0.32 -0.04 3.23 3.00 2k6wA31 TRP 7 HD1 0.14 -0.02 -0.32 -0.04 7.22 6.98 2k6wA31 TRP 7 HE1 0.23 -0.19 -0.15 -0.04 10.20 10.05 2k6wA31 TRP 7 HE3 0.13 -0.02 -0.22 -0.04 7.59 7.44 2k6wA31 TRP 7 HZ2 -0.17 0.00 -0.06 -0.04 7.44 7.17 2k6wA31 TRP 7 HZ3 0.06 0.08 -0.05 -0.04 7.13 7.18 2k6wA31 TRP 7 HH2 -0.13 -0.01 -0.04 -0.04 7.19 6.97 2k6wA31 VAL 8 H 0.23 0.64 0.33 -0.55 8.24 8.88 2k6wA31 VAL 8 HA -0.29 0.07 1.00 -0.75 4.13 4.16 2k6wA31 VAL 8 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 2k6wA31 VAL 8 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.79 2k6wA31 VAL 8 HG23 -0.06 0.00 -0.23 -0.04 0.95 0.62 2k6wA31 ARG 9 H -0.28 0.20 0.15 -0.55 8.46 7.98 2k6wA31 ARG 9 HA 0.25 -0.19 0.39 -0.75 4.34 4.04 2k6wA31 ARG 9 HB2 0.11 0.03 0.00 -0.04 1.90 2.00 2k6wA31 ARG 9 HB3 0.00 0.15 0.12 -0.04 1.80 2.03 2k6wA31 ARG 9 HG2 -0.02 -0.05 -0.38 -0.04 1.67 1.19 2k6wA31 ARG 9 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.48 2k6wA31 ARG 9 HD2 -0.16 -0.04 -0.58 -0.04 3.22 2.40 2k6wA31 ARG 9 HD3 -0.35 0.00 -0.05 -0.04 3.22 2.79 2k6wA31 PHE 10 H 0.26 0.11 0.14 -0.55 8.34 8.30 2k6wA31 PHE 10 HA 0.03 0.10 0.74 -0.75 4.62 4.73 2k6wA31 PHE 10 HB2 0.05 -0.08 -0.21 -0.04 3.15 2.87 2k6wA31 PHE 10 HB3 0.07 -0.09 0.01 -0.04 3.06 3.00 2k6wA31 PHE 10 HD2 0.03 -0.07 -0.03 -0.04 7.28 7.17 2k6wA31 PHE 10 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.25 2k6wA31 PHE 10 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.20 2k6wA31 SER 11 H 0.04 0.30 0.15 -0.55 8.46 8.40 2k6wA31 SER 11 HA -0.67 0.10 0.23 -0.75 4.49 3.40 2k6wA31 SER 11 HB2 -0.09 -0.03 -0.19 -0.04 3.95 3.59 2k6wA31 SER 11 HB3 -0.13 -0.01 -0.04 -0.04 3.93 3.71 2k6wA31 PRO 12 HA 0.03 0.14 0.61 -0.51 4.44 4.71 2k6wA31 PRO 12 HB2 -0.01 0.02 0.22 -0.04 2.28 2.47 2k6wA31 PRO 12 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2k6wA31 PRO 12 HG2 -0.06 0.03 0.09 -0.04 2.03 2.05 2k6wA31 PRO 12 HG3 -0.08 0.02 0.09 -0.04 2.03 2.02 2k6wA31 PRO 12 HD2 -0.18 0.12 0.14 -0.04 3.68 3.71 2k6wA31 PRO 12 HD3 -0.35 0.12 0.12 -0.04 3.65 3.49 2k6wA31 GLY 13 H -0.01 0.50 -0.20 -0.55 8.43 8.18 2k6wA31 GLY 13 HA2 -0.01 0.16 0.76 -0.51 4.01 4.41 2k6wA31 GLY 13 HA3 -0.02 0.04 0.24 -0.51 4.01 3.75 2k6wA31 PRO 14 HA 0.00 0.15 0.52 -0.51 4.44 4.61 2k6wA31 PRO 14 HB2 -0.00 -0.06 0.16 -0.04 2.28 2.33 2k6wA31 PRO 14 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 2k6wA31 PRO 14 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2k6wA31 PRO 14 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2k6wA31 PRO 14 HD2 -0.01 0.13 0.24 -0.04 3.68 4.00 2k6wA31 PRO 14 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2k6wA31 ASN 15 H -0.02 0.19 -0.26 -0.55 8.53 7.89 2k6wA31 ASN 15 HA -0.03 0.29 0.74 -0.75 4.76 5.00 2k6wA31 ASN 15 HB2 -0.03 0.05 -0.01 -0.04 2.88 2.85 2k6wA31 ASN 15 HB3 -0.02 -0.07 -0.16 -0.04 2.79 2.51 2k6wA31 ASN 15 HD21 -0.02 0.00 -0.18 -0.04 7.03 6.79 2k6wA31 ASN 15 HD22 -0.01 -0.01 -0.11 -0.04 7.74 7.57 2k6wA31 ALA 16 H -0.05 0.54 0.26 -0.55 8.40 8.60 2k6wA31 ALA 16 HA -0.05 -0.01 0.33 -0.75 4.34 3.84 2k6wA31 ALA 16 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 2k6wA31 ALA 17 H -0.09 0.10 0.11 -0.55 8.40 7.97 2k6wA31 ALA 17 HA -0.05 0.24 0.45 -0.75 4.34 4.23 2k6wA31 ALA 17 HB3 -0.23 0.00 -0.01 -0.04 1.41 1.13 2k6wA31 ALA 18 H -0.14 0.45 0.41 -0.55 8.40 8.57 2k6wA31 ALA 18 HA -1.26 0.11 0.91 -0.75 4.34 3.35 2k6wA31 ALA 18 HB3 -0.22 0.02 0.10 -0.04 1.41 1.27 2k6wA31 TYR 19 H -0.77 0.45 0.34 -0.55 8.29 7.76 2k6wA31 TYR 19 HA -0.13 0.19 0.86 -0.75 4.56 4.73 2k6wA31 TYR 19 HB2 -0.89 -0.06 -0.03 -0.04 3.06 2.05 2k6wA31 TYR 19 HB3 -0.30 0.26 0.11 -0.04 2.98 3.00 2k6wA31 TYR 19 HD2 -1.42 0.04 -0.17 -0.04 7.15 5.55 2k6wA31 TYR 19 HE2 -0.32 -0.06 -0.12 -0.04 6.85 6.32 2k6wA31 LEU 20 H 0.07 0.45 0.26 -0.55 8.37 8.60 2k6wA31 LEU 20 HA 0.16 0.08 0.32 -0.75 4.35 4.16 2k6wA31 LEU 20 HB2 0.13 0.03 -0.02 -0.04 1.64 1.74 2k6wA31 LEU 20 HB3 0.10 0.12 -0.07 -0.04 1.64 1.75 2k6wA31 LEU 20 HG 0.11 -0.02 -0.50 -0.04 1.64 1.19 2k6wA31 LEU 20 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 2k6wA31 LEU 20 HD23 0.18 -0.01 -0.23 -0.04 0.89 0.79 2k6wA31 THR 21 H 0.16 0.10 -0.19 -0.55 8.28 7.80 2k6wA31 THR 21 HA 0.10 0.14 0.71 -0.75 4.39 4.58 2k6wA31 THR 21 HB 0.12 -0.20 0.04 -0.04 4.32 4.24 2k6wA31 THR 21 HG23 0.09 0.02 -0.28 -0.04 1.22 1.00 2k6wA31 LEU 22 H 0.08 0.67 0.21 -0.55 8.37 8.78 2k6wA31 LEU 22 HA 0.13 0.08 0.70 -0.75 4.35 4.50 2k6wA31 LEU 22 HB2 0.09 -0.00 -0.12 -0.04 1.64 1.57 2k6wA31 LEU 22 HB3 0.08 0.05 0.07 -0.04 1.64 1.80 2k6wA31 LEU 22 HG 0.17 -0.03 -0.16 -0.04 1.64 1.57 2k6wA31 LEU 22 HD13 0.27 -0.01 -0.27 -0.04 0.93 0.87 2k6wA31 LEU 22 HD23 0.19 -0.00 -0.07 -0.04 0.89 0.97 2k6wA31 GLU 23 H 0.10 0.15 0.05 -0.55 8.60 8.36 2k6wA31 GLU 23 HA 0.05 0.20 0.91 -0.75 4.29 4.70 2k6wA31 GLU 23 HB2 0.03 0.09 -0.25 -0.04 2.09 1.92 2k6wA31 GLU 23 HB3 0.06 -0.02 -0.09 -0.04 1.99 1.89 2k6wA31 GLU 23 HG2 0.06 -0.01 0.03 -0.04 2.34 2.38 2k6wA31 GLU 23 HG3 0.05 0.04 -0.11 -0.04 2.34 2.28 2k6wA31 ASN 24 H 0.02 0.82 0.15 -0.55 8.53 8.98 2k6wA31 ASN 24 HA -0.05 0.12 0.83 -0.75 4.76 4.91 2k6wA31 ASN 24 HB2 -0.01 -0.03 -0.08 -0.04 2.88 2.72 2k6wA31 ASN 24 HB3 -0.01 0.17 0.10 -0.04 2.79 3.02 2k6wA31 ASN 24 HD21 -0.02 0.10 -0.39 -0.04 7.03 6.68 2k6wA31 ASN 24 HD22 -0.04 0.55 0.05 -0.04 7.74 8.26 2k6wA31 PRO 25 HA -0.02 0.16 0.62 -0.51 4.44 4.69 2k6wA31 PRO 25 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 2k6wA31 PRO 25 HB3 -0.01 0.02 0.01 -0.04 2.02 2.01 2k6wA31 PRO 25 HG2 -0.05 0.00 -0.02 -0.04 2.03 1.92 2k6wA31 PRO 25 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2k6wA31 PRO 25 HD2 -0.08 0.07 0.20 -0.04 3.68 3.83 2k6wA31 PRO 25 HD3 -0.02 0.24 -0.13 -0.04 3.65 3.69 2k6wA31 GLY 26 H -0.05 0.05 -0.20 -0.55 8.43 7.68 2k6wA31 GLY 26 HA2 -0.03 0.11 0.47 -0.51 4.01 4.05 2k6wA31 GLY 26 HA3 -0.05 0.04 0.30 -0.51 4.01 3.79 2k6wA31 ASP 27 H -0.03 0.12 0.15 -0.55 8.40 8.10 2k6wA31 ASP 27 HA -0.02 0.17 0.59 -0.75 4.63 4.61 2k6wA31 ASP 27 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.72 2k6wA31 ASP 27 HB3 -0.01 0.02 0.12 -0.04 2.70 2.78 2k6wA31 LEU 28 H -0.03 0.05 -0.03 -0.55 8.37 7.82 2k6wA31 LEU 28 HA -0.02 0.20 0.76 -0.75 4.35 4.54 2k6wA31 LEU 28 HB2 -0.03 0.07 0.11 -0.04 1.64 1.76 2k6wA31 LEU 28 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.52 2k6wA31 LEU 28 HG -0.04 -0.15 0.02 -0.04 1.64 1.43 2k6wA31 LEU 28 HD13 -0.04 0.01 -0.23 -0.04 0.93 0.63 2k6wA31 LEU 28 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2k6wA31 PRO 29 HA -0.02 0.12 0.32 -0.51 4.44 4.35 2k6wA31 PRO 29 HB2 -0.02 0.07 -0.08 -0.04 2.28 2.22 2k6wA31 PRO 29 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 2k6wA31 PRO 29 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 2k6wA31 PRO 29 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2k6wA31 PRO 29 HD2 -0.03 0.07 0.18 -0.04 3.68 3.87 2k6wA31 PRO 29 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 2k6wA31 LEU 30 H -0.01 0.66 0.30 -0.55 8.37 8.77 2k6wA31 LEU 30 HA -0.04 0.13 0.76 -0.75 4.35 4.45 2k6wA31 LEU 30 HB2 0.05 0.01 -0.05 -0.04 1.64 1.60 2k6wA31 LEU 30 HB3 0.05 -0.05 -0.13 -0.04 1.64 1.47 2k6wA31 LEU 30 HG -0.11 0.02 -0.03 -0.04 1.64 1.48 2k6wA31 LEU 30 HD13 -0.54 0.00 -0.08 -0.04 0.93 0.27 2k6wA31 LEU 30 HD23 -0.24 0.01 -0.16 -0.04 0.89 0.46 2k6wA31 ARG 31 H 0.15 0.18 0.04 -0.55 8.46 8.29 2k6wA31 ARG 31 HA 0.05 0.18 0.97 -0.75 4.34 4.79 2k6wA31 ARG 31 HB2 -0.12 0.03 -0.15 -0.04 1.90 1.61 2k6wA31 ARG 31 HB3 -0.09 -0.10 0.16 -0.04 1.80 1.73 2k6wA31 ARG 31 HG2 -0.39 -0.03 -0.10 -0.04 1.67 1.11 2k6wA31 ARG 31 HG3 -0.26 0.18 -0.01 -0.04 1.67 1.53 2k6wA31 ARG 31 HD2 -0.53 -0.04 -0.05 -0.04 3.22 2.56 2k6wA31 ARG 31 HD3 -2.06 0.01 -0.10 -0.04 3.22 1.03 2k6wA31 LEU 32 H 0.10 0.48 0.08 -0.55 8.37 8.48 2k6wA31 LEU 32 HA -0.30 0.19 0.74 -0.75 4.35 4.23 2k6wA31 LEU 32 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2k6wA31 LEU 32 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 2k6wA31 LEU 32 HG -0.06 -0.02 -0.19 -0.04 1.64 1.33 2k6wA31 LEU 32 HD13 -0.54 0.05 -0.03 -0.04 0.93 0.37 2k6wA31 LEU 32 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 2k6wA31 VAL 33 H -0.10 0.75 0.47 -0.55 8.24 8.81 2k6wA31 VAL 33 HA 0.12 0.18 0.78 -0.75 4.13 4.45 2k6wA31 VAL 33 HB 0.07 0.08 0.16 -0.04 2.12 2.38 2k6wA31 VAL 33 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 2k6wA31 VAL 33 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.70 2k6wA31 GLY 34 H -0.03 0.29 0.22 -0.55 8.43 8.37 2k6wA31 GLY 34 HA2 0.25 0.03 0.25 -0.51 4.01 4.03 2k6wA31 GLY 34 HA3 0.04 0.11 0.45 -0.51 4.01 4.11 2k6wA31 ALA 35 H -0.15 0.32 0.17 -0.55 8.40 8.20 2k6wA31 ALA 35 HA -0.17 0.22 0.47 -0.75 4.34 4.11 2k6wA31 ALA 35 HB3 -0.56 0.01 -0.12 -0.04 1.41 0.70 2k6wA31 ARG 36 H -0.15 0.35 0.16 -0.55 8.46 8.27 2k6wA31 ARG 36 HA -0.13 0.22 0.87 -0.75 4.34 4.55 2k6wA31 ARG 36 HB2 -0.06 -0.08 0.09 -0.04 1.90 1.81 2k6wA31 ARG 36 HB3 -0.06 0.07 0.01 -0.04 1.80 1.78 2k6wA31 ARG 36 HG2 -0.07 -0.07 -0.30 -0.04 1.67 1.19 2k6wA31 ARG 36 HG3 -0.04 -0.01 -0.07 -0.04 1.67 1.51 2k6wA31 ARG 36 HD2 -0.08 0.22 -0.03 -0.04 3.22 3.29 2k6wA31 ARG 36 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.03 2k6wA31 THR 37 H -0.09 0.41 0.19 -0.55 8.28 8.23 2k6wA31 THR 37 HA -0.07 0.23 0.84 -0.75 4.39 4.65 2k6wA31 THR 37 HB -0.12 -0.01 -0.14 -0.04 4.32 4.01 2k6wA31 THR 37 HG23 -0.10 -0.01 -0.18 -0.04 1.22 0.89 2k6wA31 PRO 38 HA -0.03 0.17 0.72 -0.51 4.44 4.79 2k6wA31 PRO 38 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 2k6wA31 PRO 38 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 2k6wA31 PRO 38 HG2 -0.02 -0.00 0.17 -0.04 2.03 2.13 2k6wA31 PRO 38 HG3 -0.02 0.02 0.12 -0.04 2.03 2.11 2k6wA31 PRO 38 HD2 -0.04 0.37 0.35 -0.04 3.68 4.33 2k6wA31 PRO 38 HD3 -0.03 0.10 0.11 -0.04 3.65 3.79 2k6wA31 VAL 39 H -0.04 0.12 -0.07 -0.55 8.24 7.71 2k6wA31 VAL 39 HA -0.02 0.07 0.18 -0.75 4.13 3.61 2k6wA31 VAL 39 HB -0.02 0.01 0.11 -0.04 2.12 2.19 2k6wA31 VAL 39 HG13 -0.02 0.01 0.03 -0.04 0.97 0.95 2k6wA31 VAL 39 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2k6wA31 ALA 40 H -0.04 0.35 -0.71 -0.55 8.40 7.45 2k6wA31 ALA 40 HA -0.03 0.14 0.44 -0.75 4.34 4.13 2k6wA31 ALA 40 HB3 -0.06 -0.00 -0.26 -0.04 1.41 1.05 2k6wA31 GLU 41 H -0.03 0.33 0.10 -0.55 8.60 8.47 2k6wA31 GLU 41 HA -0.03 0.11 0.76 -0.75 4.29 4.37 2k6wA31 GLU 41 HB2 -0.01 0.06 0.22 -0.04 2.09 2.32 2k6wA31 GLU 41 HB3 -0.01 -0.02 0.38 -0.04 1.99 2.29 2k6wA31 GLU 41 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 2k6wA31 GLU 41 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2k6wA31 ARG 42 H -0.02 0.24 0.26 -0.55 8.46 8.39 2k6wA31 ARG 42 HA -0.02 0.10 0.62 -0.75 4.34 4.29 2k6wA31 ARG 42 HB2 0.00 0.05 0.10 -0.04 1.90 2.01 2k6wA31 ARG 42 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.85 2k6wA31 ARG 42 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.69 2k6wA31 ARG 42 HG3 -0.00 0.03 -0.32 -0.04 1.67 1.34 2k6wA31 ARG 42 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.04 2k6wA31 ARG 42 HD3 0.02 0.06 -0.11 -0.04 3.22 3.16 2k6wA31 VAL 43 H -0.01 0.22 0.26 -0.55 8.24 8.15 2k6wA31 VAL 43 HA -0.02 0.19 0.63 -0.75 4.13 4.17 2k6wA31 VAL 43 HB -0.13 0.14 0.10 -0.04 2.12 2.18 2k6wA31 VAL 43 HG13 -0.03 -0.02 0.11 -0.04 0.97 0.99 2k6wA31 VAL 43 HG23 -0.13 -0.06 -0.09 -0.04 0.95 0.63 2k6wA31 GLU 44 H 0.08 0.49 0.14 -0.55 8.60 8.76 2k6wA31 GLU 44 HA 0.12 0.15 0.50 -0.75 4.29 4.30 2k6wA31 GLU 44 HB2 0.05 -0.04 0.15 -0.04 2.09 2.22 2k6wA31 GLU 44 HB3 0.26 0.02 -0.01 -0.04 1.99 2.23 2k6wA31 GLU 44 HG2 0.10 0.05 0.08 -0.04 2.34 2.53 2k6wA31 GLU 44 HG3 0.06 -0.01 -0.28 -0.04 2.34 2.07 2k6wA31 LEU 45 H 0.15 0.27 0.09 -0.55 8.37 8.33 2k6wA31 LEU 45 HA -0.04 0.13 1.02 -0.75 4.35 4.70 2k6wA31 LEU 45 HB2 0.09 -0.07 -0.03 -0.04 1.64 1.59 2k6wA31 LEU 45 HB3 -0.00 0.08 0.02 -0.04 1.64 1.70 2k6wA31 LEU 45 HG -0.57 0.06 -0.06 -0.04 1.64 1.03 2k6wA31 LEU 45 HD13 -0.44 -0.01 -0.19 -0.04 0.93 0.25 2k6wA31 LEU 45 HD23 -0.11 -0.00 -0.32 -0.04 0.89 0.42 2k6wA31 HIS 46 H -0.12 0.70 0.42 -0.55 8.41 8.87 2k6wA31 HIS 46 HA -0.10 0.18 1.02 -0.75 4.63 4.97 2k6wA31 HIS 46 HB2 -0.52 0.01 0.03 -0.04 3.26 2.75 2k6wA31 HIS 46 HB3 -0.27 0.05 0.03 -0.04 3.20 2.96 2k6wA31 HIS 46 HD2 -0.02 -0.03 -0.54 -0.04 6.97 6.33 2k6wA31 HIS 46 HE1 0.04 0.00 -0.10 -0.04 7.75 7.66 2k6wA31 GLU 47 H -0.06 0.60 0.35 -0.55 8.60 8.95 2k6wA31 GLU 47 HA -0.15 0.23 0.92 -0.75 4.29 4.53 2k6wA31 GLU 47 HB2 -0.08 0.01 0.12 -0.04 2.09 2.10 2k6wA31 GLU 47 HB3 0.10 -0.00 0.04 -0.04 1.99 2.09 2k6wA31 GLU 47 HG2 0.04 0.14 0.03 -0.04 2.34 2.51 2k6wA31 GLU 47 HG3 0.11 -0.09 -0.22 -0.04 2.34 2.10 2k6wA31 THR 48 H -0.40 0.47 0.17 -0.55 8.28 7.97 2k6wA31 THR 48 HA -0.21 0.19 0.30 -0.75 4.39 3.92 2k6wA31 THR 48 HB -0.20 0.01 0.10 -0.04 4.32 4.19 2k6wA31 THR 48 HG23 -0.18 -0.02 -0.20 -0.04 1.22 0.78 2k6wA31 PHE 49 H -0.43 0.54 0.20 -0.55 8.34 8.10 2k6wA31 PHE 49 HA -0.07 0.11 0.75 -0.75 4.62 4.65 2k6wA31 PHE 49 HB2 -0.04 0.05 0.03 -0.04 3.15 3.14 2k6wA31 PHE 49 HB3 -0.06 -0.00 0.05 -0.04 3.06 3.01 2k6wA31 PHE 49 HD2 -0.05 -0.01 -0.31 -0.04 7.28 6.87 2k6wA31 PHE 49 HE2 -0.04 0.05 -0.27 -0.04 7.38 7.08 2k6wA31 PHE 49 HZ -0.03 -0.01 -0.14 -0.04 7.32 7.10 2k6wA31 MET 50 H 0.12 0.17 0.23 -0.55 8.47 8.44 2k6wA31 MET 50 HA 0.00 0.26 1.07 -0.75 4.52 5.10 2k6wA31 MET 50 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 2k6wA31 MET 50 HB3 -0.02 0.01 0.04 -0.04 2.03 2.03 2k6wA31 MET 50 HG2 0.03 -0.02 0.16 -0.04 2.63 2.76 2k6wA31 MET 50 HG3 0.04 -0.01 0.06 -0.04 2.56 2.61 2k6wA31 MET 50 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 2k6wA31 ARG 51 H 0.07 0.75 0.38 -0.55 8.46 9.10 2k6wA31 ARG 51 HA 0.07 0.09 0.56 -0.75 4.34 4.30 2k6wA31 ARG 51 HB2 0.28 0.03 -0.53 -0.04 1.90 1.63 2k6wA31 ARG 51 HB3 0.18 -0.01 -0.11 -0.04 1.80 1.82 2k6wA31 ARG 51 HG2 0.03 0.05 0.14 -0.04 1.67 1.85 2k6wA31 ARG 51 HG3 0.04 0.04 0.20 -0.04 1.67 1.90 2k6wA31 ARG 51 HD2 -0.04 0.04 -0.02 -0.04 3.22 3.16 2k6wA31 ARG 51 HD3 -0.09 -0.03 -0.05 -0.04 3.22 3.01 2k6wA31 GLU 52 H 0.04 0.38 0.22 -0.55 8.60 8.69 2k6wA31 GLU 52 HA 0.03 0.25 0.65 -0.75 4.29 4.46 2k6wA31 GLU 52 HB2 0.02 0.15 -0.21 -0.04 2.09 2.01 2k6wA31 GLU 52 HB3 0.02 -0.04 -0.31 -0.04 1.99 1.62 2k6wA31 GLU 52 HG2 0.01 0.01 -0.26 -0.04 2.34 2.06 2k6wA31 GLU 52 HG3 0.01 -0.21 -0.21 -0.04 2.34 1.89 2k6wA31 VAL 53 H 0.02 0.12 0.13 -0.55 8.24 7.96 2k6wA31 VAL 53 HA 0.01 0.15 0.46 -0.75 4.13 4.00 2k6wA31 VAL 53 HB 0.02 0.14 -0.08 -0.04 2.12 2.15 2k6wA31 VAL 53 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2k6wA31 VAL 53 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2k6wA31 GLU 54 H 0.01 0.15 0.16 -0.55 8.60 8.38 2k6wA31 GLU 54 HA 0.01 0.19 0.62 -0.75 4.29 4.36 2k6wA31 GLU 54 HB2 0.01 -0.04 0.10 -0.04 2.09 2.11 2k6wA31 GLU 54 HB3 0.00 0.07 0.21 -0.04 1.99 2.23 2k6wA31 GLU 54 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 2k6wA31 GLU 54 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2k6wA31 GLY 55 H 0.01 0.09 -0.65 -0.55 8.43 7.33 2k6wA31 GLY 55 HA2 0.01 0.02 0.18 -0.51 4.01 3.71 2k6wA31 GLY 55 HA3 0.00 0.12 0.38 -0.51 4.01 4.00 2k6wA31 LYS 56 H 0.01 -0.01 -0.89 -0.55 8.42 6.97 2k6wA31 LYS 56 HA 0.00 0.11 0.73 -0.75 4.32 4.40 2k6wA31 LYS 56 HB2 0.00 -0.13 0.03 -0.04 1.87 1.74 2k6wA31 LYS 56 HB3 0.00 0.14 -0.05 -0.04 1.79 1.84 2k6wA31 LYS 56 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 2k6wA31 LYS 56 HG3 0.00 0.05 -0.00 -0.04 1.46 1.47 2k6wA31 LYS 56 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 2k6wA31 LYS 56 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 2k6wA31 LYS 56 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2k6wA31 LYS 56 HE3 0.00 -0.07 0.03 -0.04 2.99 2.92 2k6wA31 LYS 57 H 0.00 0.14 0.15 -0.55 8.42 8.16 2k6wA31 LYS 57 HA 0.01 0.24 0.90 -0.75 4.32 4.71 2k6wA31 LYS 57 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 2k6wA31 LYS 57 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 2k6wA31 LYS 57 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 2k6wA31 LYS 57 HG3 0.01 0.00 -0.07 -0.04 1.46 1.36 2k6wA31 LYS 57 HD2 0.00 -0.04 0.08 -0.04 1.69 1.70 2k6wA31 LYS 57 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 2k6wA31 LYS 57 HE2 0.01 -0.12 -0.34 -0.04 2.99 2.50 2k6wA31 LYS 57 HE3 0.00 0.09 0.07 -0.04 2.99 3.11 2k6wA31 VAL 58 H 0.01 0.82 0.41 -0.55 8.24 8.93 2k6wA31 VAL 58 HA -0.02 0.09 0.72 -0.75 4.13 4.16 2k6wA31 VAL 58 HB 0.03 -0.03 -0.17 -0.04 2.12 1.90 2k6wA31 VAL 58 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 2k6wA31 VAL 58 HG23 0.01 0.01 -0.36 -0.04 0.95 0.57 2k6wA31 MET 59 H -0.08 0.22 0.18 -0.55 8.47 8.25 2k6wA31 MET 59 HA -0.21 0.36 0.89 -0.75 4.52 4.81 2k6wA31 MET 59 HB2 -0.10 -0.07 0.06 -0.04 2.15 2.00 2k6wA31 MET 59 HB3 -0.17 0.02 -0.08 -0.04 2.03 1.76 2k6wA31 MET 59 HG2 -0.11 0.11 -0.17 -0.04 2.63 2.42 2k6wA31 MET 59 HG3 -0.06 -0.03 -0.18 -0.04 2.56 2.25 2k6wA31 MET 59 HE3 -0.04 -0.01 -0.09 -0.04 2.10 1.91 2k6wA31 GLY 60 H -0.79 0.61 0.23 -0.55 8.43 7.94 2k6wA31 GLY 60 HA2 -0.27 0.08 0.64 -0.51 4.01 3.95 2k6wA31 GLY 60 HA3 -0.52 0.04 0.25 -0.51 4.01 3.27 2k6wA31 MET 61 H -0.13 0.09 0.15 -0.55 8.47 8.04 2k6wA31 MET 61 HA -0.08 0.27 0.68 -0.75 4.52 4.63 2k6wA31 MET 61 HB2 0.10 -0.05 0.07 -0.04 2.15 2.22 2k6wA31 MET 61 HB3 0.22 0.01 0.11 -0.04 2.03 2.33 2k6wA31 MET 61 HG2 0.22 0.01 -0.02 -0.04 2.63 2.80 2k6wA31 MET 61 HG3 0.05 0.13 0.02 -0.04 2.56 2.73 2k6wA31 MET 61 HE3 -0.05 0.01 -0.09 -0.04 2.10 1.94 2k6wA31 ARG 62 H -0.05 0.29 0.20 -0.55 8.46 8.35 2k6wA31 ARG 62 HA -0.19 0.09 0.57 -0.75 4.34 4.06 2k6wA31 ARG 62 HB2 0.32 -0.04 -0.58 -0.04 1.90 1.56 2k6wA31 ARG 62 HB3 -0.00 0.02 -0.19 -0.04 1.80 1.59 2k6wA31 ARG 62 HG2 -0.07 0.07 0.07 -0.04 1.67 1.70 2k6wA31 ARG 62 HG3 0.07 0.04 0.10 -0.04 1.67 1.83 2k6wA31 ARG 62 HD2 -0.13 -0.03 -0.02 -0.04 3.22 3.00 2k6wA31 ARG 62 HD3 -0.22 -0.04 -0.09 -0.04 3.22 2.83 2k6wA31 PRO 63 HA -0.20 0.17 0.75 -0.51 4.44 4.65 2k6wA31 PRO 63 HB2 -0.03 0.09 -0.02 -0.04 2.28 2.28 2k6wA31 PRO 63 HB3 0.07 -0.03 0.03 -0.04 2.02 2.05 2k6wA31 PRO 63 HG2 -0.10 0.04 0.09 -0.04 2.03 2.02 2k6wA31 PRO 63 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 2k6wA31 PRO 63 HD2 -0.22 0.10 0.24 -0.04 3.68 3.76 2k6wA31 PRO 63 HD3 -0.66 0.09 0.12 -0.04 3.65 3.15 2k6wA31 VAL 64 H -0.04 0.73 0.42 -0.55 8.24 8.81 2k6wA31 VAL 64 HA -0.11 0.14 0.82 -0.75 4.13 4.23 2k6wA31 VAL 64 HB -0.21 -0.00 0.12 -0.04 2.12 1.98 2k6wA31 VAL 64 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.80 2k6wA31 VAL 64 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 2k6wA31 PRO 65 HA 0.01 0.10 0.54 -0.51 4.44 4.58 2k6wA31 PRO 65 HB2 0.14 0.01 0.05 -0.04 2.28 2.43 2k6wA31 PRO 65 HB3 -0.01 0.00 0.12 -0.04 2.02 2.09 2k6wA31 PRO 65 HG2 -0.79 0.05 0.05 -0.04 2.03 1.30 2k6wA31 PRO 65 HG3 -0.19 0.01 0.07 -0.04 2.03 1.88 2k6wA31 PRO 65 HD2 -0.31 0.11 0.26 -0.04 3.68 3.70 2k6wA31 PRO 65 HD3 -0.15 0.13 0.19 -0.04 3.65 3.78 2k6wA31 PHE 66 H -0.30 0.19 -0.16 -0.55 8.34 7.53 2k6wA31 PHE 66 HA -0.03 0.16 0.52 -0.75 4.62 4.52 2k6wA31 PHE 66 HB2 -0.02 0.10 0.01 -0.04 3.15 3.21 2k6wA31 PHE 66 HB3 -0.01 0.12 -0.00 -0.04 3.06 3.13 2k6wA31 PHE 66 HD2 -0.02 0.04 -0.42 -0.04 7.28 6.85 2k6wA31 PHE 66 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.20 2k6wA31 PHE 66 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.19 2k6wA31 LEU 67 H 0.16 0.78 0.34 -0.55 8.37 9.10 2k6wA31 LEU 67 HA -0.02 0.15 0.52 -0.75 4.35 4.25 2k6wA31 LEU 67 HB2 -0.13 0.00 0.02 -0.04 1.64 1.49 2k6wA31 LEU 67 HB3 -0.11 -0.01 -0.03 -0.04 1.64 1.45 2k6wA31 LEU 67 HG -0.43 0.06 0.03 -0.04 1.64 1.26 2k6wA31 LEU 67 HD13 -0.42 -0.00 -0.07 -0.04 0.93 0.39 2k6wA31 LEU 67 HD23 -0.69 0.03 0.09 -0.04 0.89 0.28 2k6wA31 GLU 68 H -0.03 0.31 0.18 -0.55 8.60 8.52 2k6wA31 GLU 68 HA 0.07 0.01 0.69 -0.75 4.29 4.30 2k6wA31 GLU 68 HB2 0.01 0.20 0.18 -0.04 2.09 2.44 2k6wA31 GLU 68 HB3 0.05 -0.00 -0.20 -0.04 1.99 1.80 2k6wA31 GLU 68 HG2 0.08 -0.06 -0.08 -0.04 2.34 2.24 2k6wA31 GLU 68 HG3 0.03 0.02 -0.24 -0.04 2.34 2.11 2k6wA31 VAL 69 H 0.03 0.74 0.24 -0.55 8.24 8.70 2k6wA31 VAL 69 HA 0.02 0.16 0.78 -0.75 4.13 4.33 2k6wA31 VAL 69 HB 0.05 -0.11 -0.07 -0.04 2.12 1.95 2k6wA31 VAL 69 HG13 0.03 0.05 -0.14 -0.04 0.97 0.87 2k6wA31 VAL 69 HG23 0.06 -0.01 -0.35 -0.04 0.95 0.62 2k6wA31 PRO 70 HA -0.00 0.06 0.47 -0.51 4.44 4.46 2k6wA31 PRO 70 HB2 0.00 0.13 0.01 -0.04 2.28 2.38 2k6wA31 PRO 70 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2k6wA31 PRO 70 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 2k6wA31 PRO 70 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 2k6wA31 PRO 70 HD2 0.02 0.09 0.15 -0.04 3.68 3.90 2k6wA31 PRO 70 HD3 0.01 0.12 0.10 -0.04 3.65 3.84 2k6wA31 PRO 71 HA -0.02 0.05 0.21 -0.51 4.44 4.17 2k6wA31 PRO 71 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 2k6wA31 PRO 71 HB3 -0.02 -0.05 -0.55 -0.04 2.02 1.35 2k6wA31 PRO 71 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2k6wA31 PRO 71 HG3 -0.01 0.09 -0.17 -0.04 2.03 1.90 2k6wA31 PRO 71 HD2 -0.00 0.06 0.15 -0.04 3.68 3.84 2k6wA31 PRO 71 HD3 -0.01 0.06 -0.04 -0.04 3.65 3.62 2k6wA31 LYS 72 H -0.01 0.30 0.10 -0.55 8.42 8.25 2k6wA31 LYS 72 HA -0.01 0.07 0.39 -0.75 4.32 4.02 2k6wA31 LYS 72 HB2 -0.00 0.11 0.12 -0.04 1.87 2.05 2k6wA31 LYS 72 HB3 -0.01 -0.08 0.14 -0.04 1.79 1.80 2k6wA31 LYS 72 HG2 -0.01 -0.04 -0.47 -0.04 1.46 0.90 2k6wA31 LYS 72 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.25 2k6wA31 LYS 72 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 2k6wA31 LYS 72 HD3 -0.01 0.12 -0.13 -0.04 1.68 1.61 2k6wA31 LYS 72 HE2 -0.02 0.04 -0.36 -0.04 2.99 2.62 2k6wA31 LYS 72 HE3 -0.01 -0.08 -0.10 -0.04 2.99 2.75 2k6wA31 GLY 73 H 0.00 0.30 -0.58 -0.55 8.43 7.61 2k6wA31 GLY 73 HA2 0.01 0.02 0.60 -0.51 4.01 4.13 2k6wA31 GLY 73 HA3 0.01 0.04 0.19 -0.51 4.01 3.73 2k6wA31 ARG 74 H 0.02 0.21 0.21 -0.55 8.46 8.35 2k6wA31 ARG 74 HA 0.04 0.31 0.89 -0.75 4.34 4.83 2k6wA31 ARG 74 HB2 0.06 -0.06 -0.16 -0.04 1.90 1.71 2k6wA31 ARG 74 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.79 2k6wA31 ARG 74 HG2 0.03 0.03 0.06 -0.04 1.67 1.76 2k6wA31 ARG 74 HG3 0.05 -0.02 -0.11 -0.04 1.67 1.55 2k6wA31 ARG 74 HD2 0.05 0.01 -0.03 -0.04 3.22 3.20 2k6wA31 ARG 74 HD3 0.07 -0.07 -0.10 -0.04 3.22 3.08 2k6wA31 VAL 75 H 0.05 0.71 0.28 -0.55 8.24 8.73 2k6wA31 VAL 75 HA 0.05 0.08 0.67 -0.75 4.13 4.19 2k6wA31 VAL 75 HB 0.04 0.01 0.08 -0.04 2.12 2.21 2k6wA31 VAL 75 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 2k6wA31 VAL 75 HG23 0.02 0.02 -0.05 -0.04 0.95 0.89 2k6wA31 GLU 76 H 0.07 0.16 0.15 -0.55 8.60 8.44 2k6wA31 GLU 76 HA 0.09 0.11 0.80 -0.75 4.29 4.53 2k6wA31 GLU 76 HB2 0.10 0.00 -0.24 -0.04 2.09 1.92 2k6wA31 GLU 76 HB3 0.12 0.03 -0.23 -0.04 1.99 1.86 2k6wA31 GLU 76 HG2 0.10 0.04 -0.06 -0.04 2.34 2.38 2k6wA31 GLU 76 HG3 0.08 -0.05 -0.06 -0.04 2.34 2.27 2k6wA31 LEU 77 H 0.07 0.72 0.29 -0.55 8.37 8.91 2k6wA31 LEU 77 HA 0.16 0.06 0.72 -0.75 4.35 4.54 2k6wA31 LEU 77 HB2 0.02 -0.05 0.28 -0.04 1.64 1.86 2k6wA31 LEU 77 HB3 -0.00 0.11 -0.06 -0.04 1.64 1.65 2k6wA31 LEU 77 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 2k6wA31 LEU 77 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2k6wA31 LEU 77 HD23 -0.45 -0.02 -0.16 -0.04 0.89 0.22 2k6wA31 LYS 78 H 0.14 0.34 -0.12 -0.55 8.42 8.22 2k6wA31 LYS 78 HA 0.03 0.09 0.58 -0.75 4.32 4.27 2k6wA31 LYS 78 HB2 0.03 -0.01 -0.04 -0.04 1.87 1.81 2k6wA31 LYS 78 HB3 0.08 -0.05 -0.05 -0.04 1.79 1.73 2k6wA31 LYS 78 HG2 0.07 -0.08 0.06 -0.04 1.46 1.48 2k6wA31 LYS 78 HG3 0.01 0.19 -0.27 -0.04 1.46 1.34 2k6wA31 LYS 78 HD2 0.03 0.03 0.06 -0.04 1.69 1.78 2k6wA31 LYS 78 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 2k6wA31 LYS 78 HE2 0.11 0.03 0.09 -0.04 2.99 3.17 2k6wA31 LYS 78 HE3 0.15 0.03 0.12 -0.04 2.99 3.25 2k6wA31 PRO 79 HA 0.04 0.09 -0.00 -0.51 4.44 4.05 2k6wA31 PRO 79 HB2 -0.18 0.02 -0.03 -0.04 2.28 2.05 2k6wA31 PRO 79 HB3 -0.46 0.05 -0.00 -0.04 2.02 1.58 2k6wA31 PRO 79 HG2 -0.15 -0.02 0.05 -0.04 2.03 1.86 2k6wA31 PRO 79 HG3 -0.50 0.06 0.03 -0.04 2.03 1.57 2k6wA31 PRO 79 HD2 -0.09 0.07 0.13 -0.04 3.68 3.75 2k6wA31 PRO 79 HD3 -0.46 0.17 0.13 -0.04 3.65 3.44 2k6wA31 GLY 80 H -0.05 0.10 -0.19 -0.55 8.43 7.74 2k6wA31 GLY 80 HA2 -0.03 0.09 0.66 -0.51 4.01 4.22 2k6wA31 GLY 80 HA3 -0.05 -0.02 0.29 -0.51 4.01 3.72 2k6wA31 GLY 81 H -0.05 0.23 -0.19 -0.55 8.43 7.88 2k6wA31 GLY 81 HA2 -0.31 0.01 0.46 -0.51 4.01 3.66 2k6wA31 GLY 81 HA3 -0.13 0.07 0.35 -0.51 4.01 3.79 2k6wA31 TYR 82 H 0.04 0.77 0.06 -0.55 8.29 8.61 2k6wA31 TYR 82 HA -0.14 0.21 0.65 -0.75 4.56 4.52 2k6wA31 TYR 82 HB2 -0.06 -0.11 0.07 -0.04 3.06 2.91 2k6wA31 TYR 82 HB3 -0.15 0.05 0.10 -0.04 2.98 2.94 2k6wA31 TYR 82 HD2 -0.05 0.04 0.01 -0.04 7.15 7.11 2k6wA31 TYR 82 HE2 -0.02 -0.03 0.02 -0.04 6.85 6.78 2k6wA31 HIS 83 H -0.29 0.65 0.29 -0.55 8.41 8.52 2k6wA31 HIS 83 HA -0.09 0.13 0.60 -0.75 4.63 4.52 2k6wA31 HIS 83 HB2 0.02 -0.02 -0.02 -0.04 3.26 3.20 2k6wA31 HIS 83 HB3 0.11 0.13 -0.36 -0.04 3.20 3.04 2k6wA31 HIS 83 HD2 -0.07 -0.04 -0.50 -0.04 6.97 6.31 2k6wA31 HIS 83 HE1 0.02 0.02 -0.12 -0.04 7.75 7.62 2k6wA31 PHE 84 H 0.10 0.67 0.32 -0.55 8.34 8.88 2k6wA31 PHE 84 HA -0.04 0.17 0.95 -0.75 4.62 4.94 2k6wA31 PHE 84 HB2 -0.10 -0.00 0.13 -0.04 3.15 3.14 2k6wA31 PHE 84 HB3 -0.07 0.03 -0.16 -0.04 3.06 2.82 2k6wA31 PHE 84 HD2 -0.05 0.04 -0.23 -0.04 7.28 6.99 2k6wA31 PHE 84 HE2 -0.05 -0.03 -0.21 -0.04 7.38 7.04 2k6wA31 PHE 84 HZ -0.10 0.05 -0.32 -0.04 7.32 6.92 2k6wA31 MET 85 H 0.02 0.77 0.33 -0.55 8.47 9.04 2k6wA31 MET 85 HA -0.05 0.04 0.62 -0.75 4.52 4.37 2k6wA31 MET 85 HB2 -0.47 0.09 0.14 -0.04 2.15 1.87 2k6wA31 MET 85 HB3 -0.18 -0.03 -0.04 -0.04 2.03 1.74 2k6wA31 MET 85 HG2 -0.48 -0.00 -0.11 -0.04 2.63 2.00 2k6wA31 MET 85 HG3 -0.74 -0.00 -0.08 -0.04 2.56 1.69 2k6wA31 MET 85 HE3 -0.01 -0.01 -0.16 -0.04 2.10 1.87 2k6wA31 LEU 86 H -0.04 0.43 0.11 -0.55 8.37 8.33 2k6wA31 LEU 86 HA -0.04 0.25 0.76 -0.75 4.35 4.56 2k6wA31 LEU 86 HB2 -0.06 0.14 0.20 -0.04 1.64 1.87 2k6wA31 LEU 86 HB3 -0.06 0.01 -0.05 -0.04 1.64 1.49 2k6wA31 LEU 86 HG -0.03 0.07 -0.13 -0.04 1.64 1.51 2k6wA31 LEU 86 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 2k6wA31 LEU 86 HD23 -0.15 0.01 -0.22 -0.04 0.89 0.49 2k6wA31 LEU 87 H -0.03 0.37 0.09 -0.55 8.37 8.25 2k6wA31 LEU 87 HA -0.02 0.15 0.89 -0.75 4.35 4.62 2k6wA31 LEU 87 HB2 -0.01 0.01 -0.12 -0.04 1.64 1.48 2k6wA31 LEU 87 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2k6wA31 LEU 87 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2k6wA31 LEU 87 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2k6wA31 LEU 87 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2k6wA31 GLY 88 H -0.01 0.59 0.34 -0.55 8.43 8.80 2k6wA31 GLY 88 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 2k6wA31 GLY 88 HA3 -0.01 0.02 0.72 -0.51 4.01 4.23 2k6wA31 LEU 89 H -0.01 0.25 0.15 -0.55 8.37 8.22 2k6wA31 LEU 89 HA -0.02 0.18 0.58 -0.75 4.35 4.34 2k6wA31 LEU 89 HB2 0.01 -0.04 0.17 -0.04 1.64 1.74 2k6wA31 LEU 89 HB3 0.00 0.12 0.14 -0.04 1.64 1.86 2k6wA31 LEU 89 HG -0.01 0.01 -0.24 -0.04 1.64 1.36 2k6wA31 LEU 89 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2k6wA31 LEU 89 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 2k6wA31 LYS 90 H -0.01 0.25 -0.19 -0.55 8.42 7.91 2k6wA31 LYS 90 HA -0.00 0.05 0.14 -0.75 4.32 3.75 2k6wA31 LYS 90 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 2k6wA31 LYS 90 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 2k6wA31 LYS 90 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2k6wA31 LYS 90 HG3 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2k6wA31 LYS 90 HD2 -0.02 0.07 0.08 -0.04 1.69 1.78 2k6wA31 LYS 90 HD3 -0.01 -0.11 -0.00 -0.04 1.68 1.51 2k6wA31 LYS 90 HE2 -0.02 -0.08 -0.21 -0.04 2.99 2.65 2k6wA31 LYS 90 HE3 -0.02 0.31 -0.13 -0.04 2.99 3.11 2k6wA31 ARG 91 H 0.00 0.25 -0.26 -0.55 8.46 7.90 2k6wA31 ARG 91 HA 0.00 0.15 0.29 -0.75 4.34 4.03 2k6wA31 ARG 91 HB2 0.00 -0.10 -0.11 -0.04 1.90 1.65 2k6wA31 ARG 91 HB3 -0.00 0.16 -0.12 -0.04 1.80 1.80 2k6wA31 ARG 91 HG2 -0.01 0.06 0.08 -0.04 1.67 1.76 2k6wA31 ARG 91 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.39 2k6wA31 ARG 91 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2k6wA31 ARG 91 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 2k6wA31 PRO 92 HA 0.07 0.12 0.80 -0.51 4.44 4.91 2k6wA31 PRO 92 HB2 0.08 0.05 0.01 -0.04 2.28 2.38 2k6wA31 PRO 92 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 2k6wA31 PRO 92 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2k6wA31 PRO 92 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 2k6wA31 PRO 92 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 2k6wA31 PRO 92 HD3 0.01 0.14 0.03 -0.04 3.65 3.79 2k6wA31 LEU 93 H 0.14 0.16 0.10 -0.55 8.37 8.22 2k6wA31 LEU 93 HA 0.02 0.01 0.11 -0.75 4.35 3.73 2k6wA31 LEU 93 HB2 0.30 -0.09 0.18 -0.04 1.64 1.99 2k6wA31 LEU 93 HB3 0.15 -0.03 -0.10 -0.04 1.64 1.62 2k6wA31 LEU 93 HG 0.08 0.22 0.06 -0.04 1.64 1.96 2k6wA31 LEU 93 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 2k6wA31 LEU 93 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 2k6wA31 LYS 94 H -0.07 0.16 0.08 -0.55 8.42 8.04 2k6wA31 LYS 94 HA -0.64 0.09 0.55 -0.75 4.32 3.57 2k6wA31 LYS 94 HB2 -0.12 -0.06 -0.01 -0.04 1.87 1.64 2k6wA31 LYS 94 HB3 -0.20 0.07 -0.06 -0.04 1.79 1.56 2k6wA31 LYS 94 HG2 -0.14 0.07 -0.37 -0.04 1.46 0.98 2k6wA31 LYS 94 HG3 -0.11 -0.03 -0.07 -0.04 1.46 1.21 2k6wA31 LYS 94 HD2 -0.20 -0.06 -0.01 -0.04 1.69 1.38 2k6wA31 LYS 94 HD3 -0.48 0.06 0.11 -0.04 1.68 1.33 2k6wA31 LYS 94 HE2 -0.08 -0.05 -0.07 -0.04 2.99 2.75 2k6wA31 LYS 94 HE3 -0.10 -0.07 -0.05 -0.04 2.99 2.73 2k6wA31 ALA 95 H -0.35 0.16 -0.04 -0.55 8.40 7.61 2k6wA31 ALA 95 HA 0.04 0.01 0.04 -0.75 4.34 3.68 2k6wA31 ALA 95 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 2k6wA31 GLY 96 H 0.02 0.56 0.22 -0.55 8.43 8.69 2k6wA31 GLY 96 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 2k6wA31 GLY 96 HA3 -0.02 0.11 0.77 -0.51 4.01 4.36 2k6wA31 GLU 97 H -0.01 0.39 0.12 -0.55 8.60 8.56 2k6wA31 GLU 97 HA -0.01 0.13 0.80 -0.75 4.29 4.45 2k6wA31 GLU 97 HB2 -0.01 0.04 0.15 -0.04 2.09 2.22 2k6wA31 GLU 97 HB3 -0.01 0.04 0.13 -0.04 1.99 2.11 2k6wA31 GLU 97 HG2 -0.02 0.01 0.08 -0.04 2.34 2.36 2k6wA31 GLU 97 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.27 2k6wA31 GLU 98 H -0.00 0.19 0.21 -0.55 8.60 8.45 2k6wA31 GLU 98 HA 0.02 0.19 0.90 -0.75 4.29 4.65 2k6wA31 GLU 98 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 2k6wA31 GLU 98 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 2k6wA31 GLU 98 HG2 -0.00 -0.05 0.14 -0.04 2.34 2.38 2k6wA31 GLU 98 HG3 -0.00 -0.03 -0.14 -0.04 2.34 2.13 2k6wA31 VAL 99 H 0.02 0.78 0.28 -0.55 8.24 8.77 2k6wA31 VAL 99 HA -0.01 0.08 0.89 -0.75 4.13 4.34 2k6wA31 VAL 99 HB 0.01 -0.00 0.02 -0.04 2.12 2.11 2k6wA31 VAL 99 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 2k6wA31 VAL 99 HG23 0.00 0.00 -0.29 -0.04 0.95 0.63 2k6wA31 GLU 100 H -0.01 0.14 0.16 -0.55 8.60 8.35 2k6wA31 GLU 100 HA -0.01 0.16 0.83 -0.75 4.29 4.52 2k6wA31 GLU 100 HB2 -0.02 -0.04 0.20 -0.04 2.09 2.20 2k6wA31 GLU 100 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 2k6wA31 GLU 100 HG2 -0.01 0.00 0.03 -0.04 2.34 2.33 2k6wA31 GLU 100 HG3 -0.01 0.00 0.03 -0.04 2.34 2.33 2k6wA31 LEU 101 H -0.01 0.58 0.34 -0.55 8.37 8.73 2k6wA31 LEU 101 HA -0.07 0.29 0.74 -0.75 4.35 4.56 2k6wA31 LEU 101 HB2 -0.03 0.04 -0.13 -0.04 1.64 1.48 2k6wA31 LEU 101 HB3 -0.07 -0.06 -0.11 -0.04 1.64 1.35 2k6wA31 LEU 101 HG -0.10 0.13 -0.14 -0.04 1.64 1.49 2k6wA31 LEU 101 HD13 -0.10 -0.01 -0.21 -0.04 0.93 0.57 2k6wA31 LEU 101 HD23 -0.28 0.01 -0.32 -0.04 0.89 0.26 2k6wA31 ASP 102 H -0.06 0.83 0.27 -0.55 8.40 8.89 2k6wA31 ASP 102 HA 0.00 0.03 0.54 -0.75 4.63 4.44 2k6wA31 ASP 102 HB2 -0.05 0.04 0.23 -0.04 2.71 2.89 2k6wA31 ASP 102 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.65 2k6wA31 LEU 103 H 0.02 0.48 0.29 -0.55 8.37 8.62 2k6wA31 LEU 103 HA -0.13 0.04 0.63 -0.75 4.35 4.13 2k6wA31 LEU 103 HB2 0.15 0.08 0.24 -0.04 1.64 2.08 2k6wA31 LEU 103 HB3 -0.23 -0.00 0.05 -0.04 1.64 1.41 2k6wA31 LEU 103 HG 0.05 0.08 0.17 -0.04 1.64 1.91 2k6wA31 LEU 103 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.02 2k6wA31 LEU 103 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 2k6wA31 LEU 104 H -0.21 0.63 0.32 -0.55 8.37 8.56 2k6wA31 LEU 104 HA -0.02 0.18 0.69 -0.75 4.35 4.44 2k6wA31 LEU 104 HB2 -0.07 -0.17 0.01 -0.04 1.64 1.37 2k6wA31 LEU 104 HB3 -0.02 0.08 -0.04 -0.04 1.64 1.62 2k6wA31 LEU 104 HG -0.08 -0.04 -0.33 -0.04 1.64 1.15 2k6wA31 LEU 104 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.73 2k6wA31 LEU 104 HD23 -0.02 0.00 -0.21 -0.04 0.89 0.62 2k6wA31 PHE 105 H 0.16 0.83 0.32 -0.55 8.34 9.10 2k6wA31 PHE 105 HA 0.01 0.18 1.10 -0.75 4.62 5.16 2k6wA31 PHE 105 HB2 0.01 0.01 -0.07 -0.04 3.15 3.06 2k6wA31 PHE 105 HB3 -0.00 -0.02 -0.13 -0.04 3.06 2.87 2k6wA31 PHE 105 HD2 0.01 -0.02 -0.34 -0.04 7.28 6.89 2k6wA31 PHE 105 HE2 0.03 0.01 -0.15 -0.04 7.38 7.23 2k6wA31 PHE 105 HZ 0.04 0.01 -0.11 -0.04 7.32 7.22 2k6wA31 ALA 106 H 0.11 0.66 0.33 -0.55 8.40 8.95 2k6wA31 ALA 106 HA -0.00 0.03 0.36 -0.75 4.34 3.98 2k6wA31 ALA 106 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2k6wA31 GLY 107 H 0.03 0.07 -0.28 -0.55 8.43 7.71 2k6wA31 GLY 107 HA2 0.02 0.01 0.30 -0.51 4.01 3.84 2k6wA31 GLY 107 HA3 0.02 0.03 0.53 -0.51 4.01 4.07 2k6wA31 GLY 108 H 0.02 0.27 0.30 -0.55 8.43 8.48 2k6wA31 GLY 108 HA2 0.02 0.03 0.21 -0.51 4.01 3.76 2k6wA31 GLY 108 HA3 0.02 -0.03 0.36 -0.51 4.01 3.86 2k6wA31 LYS 109 H 0.08 0.57 -0.34 -0.55 8.42 8.17 2k6wA31 LYS 109 HA 0.05 0.09 0.72 -0.75 4.32 4.43 2k6wA31 LYS 109 HB2 0.13 0.13 0.01 -0.04 1.87 2.11 2k6wA31 LYS 109 HB3 0.09 -0.04 -0.12 -0.04 1.79 1.68 2k6wA31 LYS 109 HG2 -0.04 -0.05 -0.07 -0.04 1.46 1.25 2k6wA31 LYS 109 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2k6wA31 LYS 109 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 2k6wA31 LYS 109 HD3 0.02 0.07 -0.46 -0.04 1.68 1.27 2k6wA31 LYS 109 HE2 0.06 0.18 -0.21 -0.04 2.99 2.98 2k6wA31 LYS 109 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 2k6wA31 VAL 110 H 0.08 0.28 0.14 -0.55 8.24 8.19 2k6wA31 VAL 110 HA 0.21 0.27 0.67 -0.75 4.13 4.53 2k6wA31 VAL 110 HB 0.06 0.08 -0.09 -0.04 2.12 2.13 2k6wA31 VAL 110 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2k6wA31 VAL 110 HG23 0.03 0.00 -0.28 -0.04 0.95 0.67 2k6wA31 LEU 111 H 0.21 0.66 0.22 -0.55 8.37 8.92 2k6wA31 LEU 111 HA 0.08 0.08 0.77 -0.75 4.35 4.53 2k6wA31 LEU 111 HB2 0.31 -0.00 0.10 -0.04 1.64 2.01 2k6wA31 LEU 111 HB3 0.10 0.04 0.03 -0.04 1.64 1.78 2k6wA31 LEU 111 HG 0.07 -0.08 -0.45 -0.04 1.64 1.14 2k6wA31 LEU 111 HD13 -0.19 -0.00 -0.06 -0.04 0.93 0.64 2k6wA31 LEU 111 HD23 0.01 0.03 0.06 -0.04 0.89 0.96 2k6wA31 LYS 112 H 0.06 0.15 0.17 -0.55 8.42 8.24 2k6wA31 LYS 112 HA 0.05 0.20 1.19 -0.75 4.32 5.00 2k6wA31 LYS 112 HB2 0.01 0.05 -0.14 -0.04 1.87 1.76 2k6wA31 LYS 112 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.69 2k6wA31 LYS 112 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2k6wA31 LYS 112 HG3 0.02 0.03 -0.22 -0.04 1.46 1.24 2k6wA31 LYS 112 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 2k6wA31 LYS 112 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2k6wA31 LYS 112 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 2k6wA31 LYS 112 HE3 -0.00 -0.02 -0.16 -0.04 2.99 2.76 2k6wA31 VAL 113 H 0.03 0.77 0.48 -0.55 8.24 8.97 2k6wA31 VAL 113 HA 0.04 0.13 0.84 -0.75 4.13 4.38 2k6wA31 VAL 113 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 2k6wA31 VAL 113 HG13 0.09 0.01 -0.11 -0.04 0.97 0.93 2k6wA31 VAL 113 HG23 0.06 0.02 -0.05 -0.04 0.95 0.93 2k6wA31 VAL 114 H 0.02 0.17 0.20 -0.55 8.24 8.08 2k6wA31 VAL 114 HA 0.01 0.36 1.02 -0.75 4.13 4.77 2k6wA31 VAL 114 HB 0.00 -0.03 -0.02 -0.04 2.12 2.04 2k6wA31 VAL 114 HG13 -0.01 -0.00 0.09 -0.04 0.97 1.00 2k6wA31 VAL 114 HG23 0.00 0.00 -0.17 -0.04 0.95 0.74 2k6wA31 LEU 115 H 0.02 0.60 0.27 -0.55 8.37 8.72 2k6wA31 LEU 115 HA 0.07 0.23 0.81 -0.75 4.35 4.71 2k6wA31 LEU 115 HB2 0.05 -0.06 -0.06 -0.04 1.64 1.52 2k6wA31 LEU 115 HB3 0.12 0.15 -0.14 -0.04 1.64 1.72 2k6wA31 LEU 115 HG 0.04 -0.04 -0.21 -0.04 1.64 1.39 2k6wA31 LEU 115 HD13 0.05 -0.01 -0.22 -0.04 0.93 0.71 2k6wA31 LEU 115 HD23 0.10 0.02 -0.17 -0.04 0.89 0.80 2k6wA31 PRO 116 HA 0.05 0.16 0.85 -0.51 4.44 4.99 2k6wA31 PRO 116 HB2 0.07 0.09 0.03 -0.04 2.28 2.44 2k6wA31 PRO 116 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 2k6wA31 PRO 116 HG2 0.18 -0.06 0.08 -0.04 2.03 2.19 2k6wA31 PRO 116 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 2k6wA31 PRO 116 HD2 0.16 0.41 0.45 -0.04 3.68 4.66 2k6wA31 PRO 116 HD3 0.07 0.13 0.22 -0.04 3.65 4.04 2k6wA31 VAL 117 H 0.06 0.82 0.31 -0.55 8.24 8.88 2k6wA31 VAL 117 HA 0.16 0.22 0.92 -0.75 4.13 4.67 2k6wA31 VAL 117 HB 0.04 -0.14 0.20 -0.04 2.12 2.18 2k6wA31 VAL 117 HG13 0.09 -0.01 -0.33 -0.04 0.97 0.69 2k6wA31 VAL 117 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 2k6wA31 GLU 118 H 0.27 0.70 0.28 -0.55 8.60 9.30 2k6wA31 GLU 118 HA 0.11 0.08 0.69 -0.75 4.29 4.42 2k6wA31 GLU 118 HB2 0.22 0.07 -0.31 -0.04 2.09 2.04 2k6wA31 GLU 118 HB3 0.17 -0.08 -0.05 -0.04 1.99 1.99 2k6wA31 GLU 118 HG2 0.01 0.08 0.11 -0.04 2.34 2.49 2k6wA31 GLU 118 HG3 -0.13 0.07 -0.06 -0.04 2.34 2.18 2k6wA31 ALA 119 H 0.13 0.21 0.12 -0.55 8.40 8.32 2k6wA31 ALA 119 HA 0.39 0.08 0.15 -0.75 4.34 4.21 2k6wA31 ALA 119 HB3 0.15 0.03 0.12 -0.04 1.41 1.67 2k6wA31 ARG 120 H 0.31 0.03 -0.68 -0.55 8.46 7.57 2k6wA31 ARG 120 HA 0.17 0.21 0.34 -0.75 4.34 4.30 2k6wA31 ARG 120 HB2 0.15 0.01 0.03 -0.04 1.90 2.04 2k6wA31 ARG 120 HB3 0.09 0.22 -0.01 -0.04 1.80 2.06 2k6wA31 ARG 120 HG2 0.08 0.04 -0.13 -0.04 1.67 1.63 2k6wA31 ARG 120 HG3 0.14 -0.16 -0.29 -0.04 1.67 1.32 2k6wA31 ARG 120 HD2 0.36 0.00 -0.06 -0.04 3.22 3.48 2k6wA31 ARG 120 HD3 0.13 0.03 -0.05 -0.04 3.22 3.29