============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 4 0.900 -23.795 9.684 -43.462 -99.200 -91.000 HIS 5 0.900 -32.146 9.824 -44.483 -99.200 -91.000 HIS 6 0.900 -29.869 9.915 -37.914 -99.200 -91.000 HIS 7 0.900 -37.275 15.958 -40.806 -99.200 -91.000 HIS 8 0.900 -37.463 16.502 -35.256 -99.200 -91.000 HIS 9 0.900 -29.931 17.365 -32.088 -99.200 -91.000 HIS 19 0.900 -21.631 4.719 -15.031 -99.200 -91.000 PHE 30 1.000 -12.071 -20.375 -20.032 -99.200 -91.000 HIS 33 0.900 -12.007 -28.652 -14.411 -99.200 -91.000 TYR 35 0.840 -4.762 -20.989 -12.466 -99.200 -91.000 TYR 51 0.840 16.187 -1.570 -18.173 -99.200 -91.000 TYR 75 0.840 -9.887 -17.884 -12.109 -99.200 -91.000 TYR 79 0.840 -7.372 -9.444 -11.251 -99.200 -91.000 TYR 80 0.840 -3.144 -8.357 -20.213 -99.200 -91.000 PHE 83 1.000 -6.973 -4.043 -11.380 -99.200 -91.000 TYR 107 0.840 -0.124 -24.722 -9.196 -99.200 -91.000 PHE 119 1.000 13.296 -10.717 -13.387 -99.200 -91.000 PHE 121 1.000 10.917 -15.773 -11.408 -99.200 -91.000 HIS 123 0.900 13.933 -26.632 -9.828 -99.200 -91.000 TYR 129 0.840 5.603 -20.078 -17.532 -99.200 -91.000 TYR 130 0.840 0.361 -12.830 -20.201 -99.200 -91.000 TRP 137 1.040 10.370 6.134 -9.694 -99.200 -91.000 TRP6 137 1.020 10.298 4.253 -11.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpnA6 GLY 1 HA2 -0.00 -0.10 0.21 -0.51 4.01 3.60 1xpnA6 GLY 1 HA3 -0.02 0.01 0.12 -0.51 4.01 3.61 1xpnA6 SER 2 H -0.01 0.06 0.07 -0.55 8.46 8.04 1xpnA6 SER 2 HA -0.05 -0.03 0.47 -0.75 4.49 4.13 1xpnA6 SER 2 HB2 -0.02 -0.00 0.20 -0.04 3.95 4.08 1xpnA6 SER 2 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 1xpnA6 SER 3 H -0.11 0.12 0.27 -0.55 8.46 8.20 1xpnA6 SER 3 HA -0.16 -0.02 0.36 -0.75 4.49 3.92 1xpnA6 SER 3 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 1xpnA6 SER 3 HB3 -0.03 -0.05 -0.10 -0.04 3.93 3.71 1xpnA6 HIS 4 H -0.04 0.10 0.07 -0.55 8.41 7.99 1xpnA6 HIS 4 HA -0.07 0.21 0.88 -0.75 4.63 4.89 1xpnA6 HIS 4 HB2 0.02 -0.03 0.20 -0.04 3.26 3.41 1xpnA6 HIS 4 HB3 0.02 0.03 0.03 -0.04 3.20 3.24 1xpnA6 HIS 4 HD2 0.02 -0.03 0.03 -0.04 6.97 6.94 1xpnA6 HIS 4 HE1 0.01 0.02 -0.04 -0.04 7.75 7.69 1xpnA6 HIS 5 H -0.28 0.31 -0.02 -0.55 8.41 7.88 1xpnA6 HIS 5 HA -0.03 0.15 0.81 -0.75 4.63 4.81 1xpnA6 HIS 5 HB2 -0.03 -0.03 -0.07 -0.04 3.26 3.09 1xpnA6 HIS 5 HB3 -0.04 0.02 -0.15 -0.04 3.20 2.98 1xpnA6 HIS 5 HD2 -0.03 -0.07 -0.05 -0.04 6.97 6.78 1xpnA6 HIS 5 HE1 -0.05 -0.00 0.03 -0.04 7.75 7.68 1xpnA6 HIS 6 H 0.08 0.30 0.09 -0.55 8.41 8.33 1xpnA6 HIS 6 HA 0.04 0.09 0.65 -0.75 4.63 4.66 1xpnA6 HIS 6 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 1xpnA6 HIS 6 HB3 0.03 0.13 0.08 -0.04 3.20 3.40 1xpnA6 HIS 6 HD2 0.01 -0.02 -0.19 -0.04 6.97 6.72 1xpnA6 HIS 6 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 1xpnA6 HIS 7 H 0.20 0.16 0.05 -0.55 8.41 8.27 1xpnA6 HIS 7 HA -0.10 0.08 0.28 -0.75 4.63 4.15 1xpnA6 HIS 7 HB2 0.01 0.00 0.08 -0.04 3.26 3.32 1xpnA6 HIS 7 HB3 -0.07 0.00 -0.04 -0.04 3.20 3.06 1xpnA6 HIS 7 HD2 -0.39 -0.01 -0.04 -0.04 6.97 6.49 1xpnA6 HIS 7 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 1xpnA6 HIS 8 H 0.15 0.07 -0.16 -0.55 8.41 7.92 1xpnA6 HIS 8 HA -0.09 0.21 0.63 -0.75 4.63 4.62 1xpnA6 HIS 8 HB2 0.06 -0.05 -0.14 -0.04 3.26 3.09 1xpnA6 HIS 8 HB3 0.02 0.00 0.00 -0.04 3.20 3.18 1xpnA6 HIS 8 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.96 1xpnA6 HIS 8 HE1 0.11 -0.02 -0.06 -0.04 7.75 7.74 1xpnA6 HIS 9 H 0.02 0.15 0.04 -0.55 8.41 8.09 1xpnA6 HIS 9 HA 0.01 0.15 0.65 -0.75 4.63 4.68 1xpnA6 HIS 9 HB2 0.03 -0.02 0.20 -0.04 3.26 3.43 1xpnA6 HIS 9 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 1xpnA6 HIS 9 HD2 -0.01 0.06 -0.04 -0.04 6.97 6.93 1xpnA6 HIS 9 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1xpnA6 SER 10 H 0.05 0.47 0.18 -0.55 8.46 8.61 1xpnA6 SER 10 HA 0.03 0.10 0.53 -0.75 4.49 4.40 1xpnA6 SER 10 HB2 0.09 0.03 -0.14 -0.04 3.95 3.90 1xpnA6 SER 10 HB3 0.05 -0.07 0.09 -0.04 3.93 3.95 1xpnA6 SER 11 H 0.01 0.16 0.11 -0.55 8.46 8.20 1xpnA6 SER 11 HA -0.00 0.03 0.31 -0.75 4.49 4.07 1xpnA6 SER 11 HB2 0.02 0.03 0.20 -0.04 3.95 4.17 1xpnA6 SER 11 HB3 0.04 -0.03 0.01 -0.04 3.93 3.92 1xpnA6 GLY 12 H -0.03 -0.10 -0.51 -0.55 8.43 7.23 1xpnA6 GLY 12 HA2 -0.04 0.06 0.19 -0.51 4.01 3.70 1xpnA6 GLY 12 HA3 -0.08 0.16 0.38 -0.51 4.01 3.96 1xpnA6 LEU 13 H -0.03 0.05 -0.13 -0.55 8.37 7.72 1xpnA6 LEU 13 HA -0.05 0.17 0.62 -0.75 4.35 4.34 1xpnA6 LEU 13 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 1xpnA6 LEU 13 HB3 -0.03 0.05 0.09 -0.04 1.64 1.71 1xpnA6 LEU 13 HG 0.01 -0.00 -0.32 -0.04 1.64 1.28 1xpnA6 LEU 13 HD13 0.00 -0.08 0.01 -0.04 0.93 0.82 1xpnA6 LEU 13 HD23 0.02 0.08 0.03 -0.04 0.89 0.97 1xpnA6 VAL 14 H -0.05 0.42 -0.28 -0.55 8.24 7.78 1xpnA6 VAL 14 HA -0.04 0.06 0.31 -0.75 4.13 3.71 1xpnA6 VAL 14 HB -0.04 0.19 0.24 -0.04 2.12 2.47 1xpnA6 VAL 14 HG13 -0.04 -0.04 -0.13 -0.04 0.97 0.71 1xpnA6 VAL 14 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.70 1xpnA6 PRO 15 HA -0.03 0.04 0.20 -0.51 4.44 4.15 1xpnA6 PRO 15 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.22 1xpnA6 PRO 15 HB3 -0.02 0.02 0.03 -0.04 2.02 2.00 1xpnA6 PRO 15 HG2 -0.03 0.06 0.02 -0.04 2.03 2.04 1xpnA6 PRO 15 HG3 -0.03 0.07 0.04 -0.04 2.03 2.06 1xpnA6 PRO 15 HD2 -0.03 0.13 0.15 -0.04 3.68 3.89 1xpnA6 PRO 15 HD3 -0.04 0.11 0.06 -0.04 3.65 3.74 1xpnA6 ARG 16 H -0.04 0.13 -0.42 -0.55 8.46 7.58 1xpnA6 ARG 16 HA -0.04 0.12 0.84 -0.75 4.34 4.51 1xpnA6 ARG 16 HB2 -0.02 0.02 -0.18 -0.04 1.90 1.68 1xpnA6 ARG 16 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.75 1xpnA6 ARG 16 HG2 -0.06 0.06 -0.39 -0.04 1.67 1.24 1xpnA6 ARG 16 HG3 -0.03 -0.00 -0.06 -0.04 1.67 1.54 1xpnA6 ARG 16 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 1xpnA6 ARG 16 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.08 1xpnA6 GLY 17 H -0.07 0.11 0.04 -0.55 8.43 7.96 1xpnA6 GLY 17 HA2 -0.12 0.23 0.89 -0.51 4.01 4.50 1xpnA6 GLY 17 HA3 -0.09 0.01 0.32 -0.51 4.01 3.74 1xpnA6 SER 18 H -0.09 0.08 0.15 -0.55 8.46 8.05 1xpnA6 SER 18 HA -0.17 0.10 0.50 -0.75 4.49 4.17 1xpnA6 SER 18 HB2 -0.05 -0.02 0.13 -0.04 3.95 3.96 1xpnA6 SER 18 HB3 -0.04 0.05 0.02 -0.04 3.93 3.92 1xpnA6 HIS 19 H -0.10 0.18 0.13 -0.55 8.41 8.07 1xpnA6 HIS 19 HA -0.02 0.11 0.43 -0.75 4.63 4.40 1xpnA6 HIS 19 HB2 -0.01 0.01 0.21 -0.04 3.26 3.42 1xpnA6 HIS 19 HB3 -0.02 0.06 0.18 -0.04 3.20 3.38 1xpnA6 HIS 19 HD2 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1xpnA6 HIS 19 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 1xpnA6 MET 20 H 0.01 0.59 -0.26 -0.55 8.47 8.26 1xpnA6 MET 20 HA 0.02 0.15 0.50 -0.75 4.52 4.44 1xpnA6 MET 20 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1xpnA6 MET 20 HB3 -0.00 -0.04 -0.01 -0.04 2.03 1.93 1xpnA6 MET 20 HG2 -0.01 0.09 0.06 -0.04 2.63 2.73 1xpnA6 MET 20 HG3 0.00 0.04 -0.22 -0.04 2.56 2.34 1xpnA6 MET 20 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.05 1xpnA6 ALA 21 H 0.03 0.09 -0.19 -0.55 8.40 7.79 1xpnA6 ALA 21 HA 0.01 0.21 0.70 -0.75 4.34 4.50 1xpnA6 ALA 21 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1xpnA6 SER 22 H 0.03 0.27 -0.76 -0.55 8.46 7.46 1xpnA6 SER 22 HA -0.01 0.18 0.85 -0.75 4.49 4.75 1xpnA6 SER 22 HB2 0.03 0.01 0.10 -0.04 3.95 4.05 1xpnA6 SER 22 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 1xpnA6 ASN 23 H -0.02 0.32 0.03 -0.55 8.53 8.31 1xpnA6 ASN 23 HA -0.02 0.12 0.44 -0.75 4.76 4.55 1xpnA6 ASN 23 HB2 -0.00 0.03 0.04 -0.04 2.88 2.91 1xpnA6 ASN 23 HB3 0.00 0.14 -0.17 -0.04 2.79 2.72 1xpnA6 ASN 23 HD21 0.00 0.18 -0.50 -0.04 7.03 6.68 1xpnA6 ASN 23 HD22 0.00 -0.06 -0.27 -0.04 7.74 7.37 1xpnA6 PRO 24 HA -0.00 0.09 0.49 -0.51 4.44 4.50 1xpnA6 PRO 24 HB2 0.02 -0.03 0.06 -0.04 2.28 2.30 1xpnA6 PRO 24 HB3 0.02 0.11 0.05 -0.04 2.02 2.15 1xpnA6 PRO 24 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 1xpnA6 PRO 24 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1xpnA6 PRO 24 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 1xpnA6 PRO 24 HD3 -0.01 0.17 0.11 -0.04 3.65 3.88 1xpnA6 ASN 25 H -0.00 0.24 0.14 -0.55 8.53 8.37 1xpnA6 ASN 25 HA 0.01 0.17 0.68 -0.75 4.76 4.87 1xpnA6 ASN 25 HB2 0.00 0.09 -0.04 -0.04 2.88 2.88 1xpnA6 ASN 25 HB3 0.00 -0.02 0.21 -0.04 2.79 2.95 1xpnA6 ASN 25 HD21 0.01 -0.05 0.07 -0.04 7.03 7.01 1xpnA6 ASN 25 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.64 1xpnA6 ASP 26 H 0.02 0.33 -0.14 -0.55 8.40 8.07 1xpnA6 ASP 26 HA 0.04 -0.00 0.34 -0.75 4.63 4.26 1xpnA6 ASP 26 HB2 0.02 0.08 -0.31 -0.04 2.71 2.47 1xpnA6 ASP 26 HB3 0.03 0.12 -0.07 -0.04 2.70 2.73 1xpnA6 LEU 27 H 0.04 0.87 0.49 -0.55 8.37 9.22 1xpnA6 LEU 27 HA 0.05 0.01 0.40 -0.75 4.35 4.06 1xpnA6 LEU 27 HB2 0.08 0.33 0.59 -0.04 1.64 2.60 1xpnA6 LEU 27 HB3 0.07 0.01 0.11 -0.04 1.64 1.80 1xpnA6 LEU 27 HG 0.04 -0.03 0.01 -0.04 1.64 1.62 1xpnA6 LEU 27 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.65 1xpnA6 LEU 27 HD23 -0.07 -0.00 0.00 -0.04 0.89 0.78 1xpnA6 PRO 28 HA 0.05 0.01 0.31 -0.51 4.44 4.29 1xpnA6 PRO 28 HB2 0.49 0.03 -0.14 -0.04 2.28 2.62 1xpnA6 PRO 28 HB3 0.20 0.03 0.08 -0.04 2.02 2.28 1xpnA6 PRO 28 HG2 0.29 0.06 0.10 -0.04 2.03 2.44 1xpnA6 PRO 28 HG3 0.19 0.04 0.07 -0.04 2.03 2.28 1xpnA6 PRO 28 HD2 0.09 0.07 0.24 -0.04 3.68 4.05 1xpnA6 PRO 28 HD3 0.09 0.15 0.18 -0.04 3.65 4.02 1xpnA6 ASP 29 H -0.13 0.10 0.09 -0.55 8.40 7.91 1xpnA6 ASP 29 HA -0.01 0.13 0.41 -0.75 4.63 4.40 1xpnA6 ASP 29 HB2 -0.08 0.03 0.12 -0.04 2.71 2.74 1xpnA6 ASP 29 HB3 -0.23 -0.02 0.23 -0.04 2.70 2.63 1xpnA6 PHE 30 H 0.20 0.55 0.20 -0.55 8.34 8.74 1xpnA6 PHE 30 HA 0.05 0.17 0.69 -0.75 4.62 4.79 1xpnA6 PHE 30 HB2 0.22 0.03 0.00 -0.04 3.15 3.36 1xpnA6 PHE 30 HB3 0.12 -0.10 0.04 -0.04 3.06 3.08 1xpnA6 PHE 30 HD2 0.06 0.04 -0.15 -0.04 7.28 7.19 1xpnA6 PHE 30 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 1xpnA6 PHE 30 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 1xpnA6 PRO 31 HA 0.03 0.12 0.51 -0.51 4.44 4.60 1xpnA6 PRO 31 HB2 0.24 0.01 -0.08 -0.04 2.28 2.41 1xpnA6 PRO 31 HB3 0.10 0.08 0.07 -0.04 2.02 2.23 1xpnA6 PRO 31 HG2 0.20 -0.01 -0.02 -0.04 2.03 2.16 1xpnA6 PRO 31 HG3 0.08 0.09 0.00 -0.04 2.03 2.16 1xpnA6 PRO 31 HD2 0.05 0.15 0.09 -0.04 3.68 3.93 1xpnA6 PRO 31 HD3 0.02 0.15 -0.14 -0.04 3.65 3.64 1xpnA6 GLU 32 H -0.03 0.20 0.10 -0.55 8.60 8.33 1xpnA6 GLU 32 HA 0.08 0.02 0.45 -0.75 4.29 4.09 1xpnA6 GLU 32 HB2 -0.15 0.06 0.20 -0.04 2.09 2.15 1xpnA6 GLU 32 HB3 -0.06 0.08 0.27 -0.04 1.99 2.24 1xpnA6 GLU 32 HG2 -0.02 -0.00 0.09 -0.04 2.34 2.36 1xpnA6 GLU 32 HG3 -0.12 0.02 0.08 -0.04 2.34 2.28 1xpnA6 HIS 33 H 0.25 0.85 0.11 -0.55 8.41 9.08 1xpnA6 HIS 33 HA 0.03 0.20 0.76 -0.75 4.63 4.86 1xpnA6 HIS 33 HB2 0.05 0.05 0.03 -0.04 3.26 3.35 1xpnA6 HIS 33 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 1xpnA6 HIS 33 HD2 0.01 0.02 0.01 -0.04 6.97 6.97 1xpnA6 HIS 33 HE1 0.01 0.00 -0.07 -0.04 7.75 7.65 1xpnA6 GLU 34 H 0.14 0.01 0.08 -0.55 8.60 8.29 1xpnA6 GLU 34 HA -0.04 0.24 0.29 -0.75 4.29 4.03 1xpnA6 GLU 34 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 1xpnA6 GLU 34 HB3 -0.19 -0.05 0.09 -0.04 1.99 1.79 1xpnA6 GLU 34 HG2 -0.37 0.08 -0.04 -0.04 2.34 1.97 1xpnA6 GLU 34 HG3 -0.15 0.10 0.07 -0.04 2.34 2.32 1xpnA6 TYR 35 H 0.20 -0.06 -0.06 -0.55 8.29 7.82 1xpnA6 TYR 35 HA -0.26 0.26 0.55 -0.75 4.56 4.36 1xpnA6 TYR 35 HB2 0.01 -0.08 0.05 -0.04 3.06 3.00 1xpnA6 TYR 35 HB3 -0.09 0.12 -0.07 -0.04 2.98 2.90 1xpnA6 TYR 35 HD2 0.02 -0.02 0.03 -0.04 7.15 7.14 1xpnA6 TYR 35 HE2 0.08 0.06 0.00 -0.04 6.85 6.95 1xpnA6 ALA 36 H 0.09 0.01 -0.10 -0.55 8.40 7.85 1xpnA6 ALA 36 HA 0.16 0.15 0.34 -0.75 4.34 4.24 1xpnA6 ALA 36 HB3 0.08 0.02 0.05 -0.04 1.41 1.51 1xpnA6 ALA 37 H -0.05 -0.03 -0.91 -0.55 8.40 6.87 1xpnA6 ALA 37 HA -0.00 0.16 0.65 -0.75 4.34 4.40 1xpnA6 ALA 37 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 1xpnA6 THR 38 H -0.14 0.20 -0.49 -0.55 8.28 7.29 1xpnA6 THR 38 HA -0.07 0.04 0.51 -0.75 4.39 4.12 1xpnA6 THR 38 HB -0.07 0.04 0.08 -0.04 4.32 4.33 1xpnA6 THR 38 HG23 -0.22 -0.01 0.10 -0.04 1.22 1.04 1xpnA6 GLN 39 H -0.00 0.12 0.19 -0.55 8.47 8.23 1xpnA6 GLN 39 HA 0.03 0.21 0.87 -0.75 4.36 4.72 1xpnA6 GLN 39 HB2 0.02 0.03 0.12 -0.04 2.15 2.29 1xpnA6 GLN 39 HB3 0.03 -0.09 0.13 -0.04 2.02 2.05 1xpnA6 GLN 39 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 1xpnA6 GLN 39 HG3 0.01 -0.01 0.05 -0.04 2.39 2.39 1xpnA6 GLN 39 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1xpnA6 GLN 39 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 1xpnA6 GLN 40 H 0.05 0.15 0.12 -0.55 8.47 8.24 1xpnA6 GLN 40 HA 0.08 0.26 0.62 -0.75 4.36 4.57 1xpnA6 GLN 40 HB2 0.05 0.03 0.17 -0.04 2.15 2.36 1xpnA6 GLN 40 HB3 0.07 0.05 0.02 -0.04 2.02 2.12 1xpnA6 GLN 40 HG2 0.04 -0.05 0.07 -0.04 2.40 2.43 1xpnA6 GLN 40 HG3 0.04 -0.01 -0.09 -0.04 2.39 2.29 1xpnA6 GLN 40 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 1xpnA6 GLN 40 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 1xpnA6 VAL 41 H 0.05 0.03 -0.48 -0.55 8.24 7.29 1xpnA6 VAL 41 HA 0.06 0.13 0.71 -0.75 4.13 4.28 1xpnA6 VAL 41 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1xpnA6 VAL 41 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 1xpnA6 VAL 41 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 1xpnA6 GLY 42 H 0.10 0.29 0.05 -0.55 8.43 8.32 1xpnA6 GLY 42 HA2 0.05 -0.01 0.39 -0.51 4.01 3.93 1xpnA6 GLY 42 HA3 0.09 0.22 -0.32 -0.51 4.01 3.49 1xpnA6 GLY 43 H 0.01 0.22 -0.03 -0.55 8.43 8.08 1xpnA6 GLY 43 HA2 -0.15 0.15 0.80 -0.51 4.01 4.30 1xpnA6 GLY 43 HA3 -0.06 0.00 0.29 -0.51 4.01 3.74 1xpnA6 GLY 44 H 0.01 0.47 0.08 -0.55 8.43 8.44 1xpnA6 GLY 44 HA2 -0.00 0.03 0.57 -0.51 4.01 4.10 1xpnA6 GLY 44 HA3 0.01 0.19 0.33 -0.51 4.01 4.03 1xpnA6 VAL 45 H 0.01 0.25 -0.07 -0.55 8.24 7.88 1xpnA6 VAL 45 HA 0.04 0.27 1.00 -0.75 4.13 4.69 1xpnA6 VAL 45 HB 0.00 -0.08 0.14 -0.04 2.12 2.14 1xpnA6 VAL 45 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1xpnA6 VAL 45 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.86 1xpnA6 ILE 46 H 0.12 0.44 0.08 -0.55 8.25 8.34 1xpnA6 ILE 46 HA 0.05 0.28 1.07 -0.75 4.18 4.83 1xpnA6 ILE 46 HB 0.21 -0.05 0.06 -0.04 1.89 2.06 1xpnA6 ILE 46 HG12 0.02 0.04 -0.15 -0.04 1.49 1.36 1xpnA6 ILE 46 HG13 0.01 -0.05 -0.33 -0.04 1.21 0.80 1xpnA6 ILE 46 HG23 0.17 0.01 -0.20 -0.04 0.93 0.86 1xpnA6 ILE 46 HD13 -0.16 0.00 -0.16 -0.04 0.88 0.53 1xpnA6 ASN 47 H 0.01 0.63 0.25 -0.55 8.53 8.87 1xpnA6 ASN 47 HA -0.11 0.23 1.11 -0.75 4.76 5.24 1xpnA6 ASN 47 HB2 -0.03 -0.01 -0.11 -0.04 2.88 2.69 1xpnA6 ASN 47 HB3 -0.05 -0.04 0.08 -0.04 2.79 2.74 1xpnA6 ASN 47 HD21 -0.04 0.00 -0.00 -0.04 7.03 6.95 1xpnA6 ASN 47 HD22 -0.06 -0.04 -0.04 -0.04 7.74 7.56 1xpnA6 GLY 48 H -0.67 0.50 0.31 -0.55 8.43 8.01 1xpnA6 GLY 48 HA2 -0.22 0.20 1.18 -0.51 4.01 4.66 1xpnA6 GLY 48 HA3 -0.95 0.03 0.27 -0.51 4.01 2.84 1xpnA6 ASP 49 H -0.02 0.36 0.28 -0.55 8.40 8.47 1xpnA6 ASP 49 HA -0.00 0.24 1.05 -0.75 4.63 5.16 1xpnA6 ASP 49 HB2 0.12 -0.08 0.15 -0.04 2.71 2.86 1xpnA6 ASP 49 HB3 0.10 0.10 -0.02 -0.04 2.70 2.83 1xpnA6 LEU 50 H 0.19 0.81 0.29 -0.55 8.37 9.12 1xpnA6 LEU 50 HA 0.26 0.12 0.91 -0.75 4.35 4.88 1xpnA6 LEU 50 HB2 0.36 -0.10 -0.08 -0.04 1.64 1.78 1xpnA6 LEU 50 HB3 0.23 -0.03 -0.03 -0.04 1.64 1.77 1xpnA6 LEU 50 HG 0.13 0.52 -0.13 -0.04 1.64 2.12 1xpnA6 LEU 50 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.96 1xpnA6 LEU 50 HD23 0.10 -0.04 -0.12 -0.04 0.89 0.80 1xpnA6 TYR 51 H 0.05 0.58 0.21 -0.55 8.29 8.58 1xpnA6 TYR 51 HA 0.04 0.31 0.60 -0.75 4.56 4.76 1xpnA6 TYR 51 HB2 0.02 -0.09 -0.15 -0.04 3.06 2.80 1xpnA6 TYR 51 HB3 0.03 0.15 -0.14 -0.04 2.98 2.97 1xpnA6 TYR 51 HD2 0.05 -0.01 -0.39 -0.04 7.15 6.77 1xpnA6 TYR 51 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.73 1xpnA6 LEU 52 H 0.17 0.62 0.26 -0.55 8.37 8.88 1xpnA6 LEU 52 HA 0.03 0.13 1.05 -0.75 4.35 4.80 1xpnA6 LEU 52 HB2 0.60 0.01 0.05 -0.04 1.64 2.26 1xpnA6 LEU 52 HB3 0.23 -0.02 -0.06 -0.04 1.64 1.75 1xpnA6 LEU 52 HG 0.16 0.09 -0.14 -0.04 1.64 1.71 1xpnA6 LEU 52 HD13 0.15 -0.00 -0.04 -0.04 0.93 1.00 1xpnA6 LEU 52 HD23 0.02 0.04 -0.03 -0.04 0.89 0.87 1xpnA6 THR 53 H 0.09 0.17 0.12 -0.55 8.28 8.11 1xpnA6 THR 53 HA 0.20 -0.00 0.67 -0.75 4.39 4.50 1xpnA6 THR 53 HB 0.09 0.10 -0.01 -0.04 4.32 4.47 1xpnA6 THR 53 HG23 0.15 0.02 -0.05 -0.04 1.22 1.30 1xpnA6 SER 54 H 0.28 -0.04 0.24 -0.55 8.46 8.39 1xpnA6 SER 54 HA 0.14 0.15 0.47 -0.75 4.49 4.50 1xpnA6 SER 54 HB2 0.22 -0.31 0.05 -0.04 3.95 3.87 1xpnA6 SER 54 HB3 0.30 0.09 0.11 -0.04 3.93 4.39 1xpnA6 ALA 55 H 0.00 0.16 0.17 -0.55 8.40 8.19 1xpnA6 ALA 55 HA 0.02 0.19 0.50 -0.75 4.34 4.31 1xpnA6 ALA 55 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1xpnA6 SER 56 H 0.07 -0.05 -0.24 -0.55 8.46 7.70 1xpnA6 SER 56 HA 0.04 0.22 0.54 -0.75 4.49 4.54 1xpnA6 SER 56 HB2 0.10 -0.09 -0.06 -0.04 3.95 3.86 1xpnA6 SER 56 HB3 0.06 0.12 0.07 -0.04 3.93 4.14 1xpnA6 GLY 57 H 0.09 0.26 -0.80 -0.55 8.43 7.43 1xpnA6 GLY 57 HA2 0.09 0.05 0.21 -0.51 4.01 3.85 1xpnA6 GLY 57 HA3 0.06 0.14 0.30 -0.51 4.01 4.00 1xpnA6 ALA 58 H 0.14 -0.15 -0.17 -0.55 8.40 7.67 1xpnA6 ALA 58 HA 0.05 0.24 0.66 -0.75 4.34 4.55 1xpnA6 ALA 58 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.43 1xpnA6 ILE 59 H 0.17 -0.30 0.05 -0.55 8.25 7.63 1xpnA6 ILE 59 HA 0.16 0.11 0.46 -0.75 4.18 4.16 1xpnA6 ILE 59 HB 0.04 0.37 0.22 -0.04 1.89 2.48 1xpnA6 ILE 59 HG12 0.19 -0.04 -0.15 -0.04 1.49 1.45 1xpnA6 ILE 59 HG13 0.11 -0.10 -0.38 -0.04 1.21 0.80 1xpnA6 ILE 59 HG23 0.09 -0.02 -0.28 -0.04 0.93 0.69 1xpnA6 ILE 59 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 1xpnA6 GLN 60 H -0.01 0.53 0.21 -0.55 8.47 8.65 1xpnA6 GLN 60 HA -0.26 0.20 0.79 -0.75 4.36 4.33 1xpnA6 GLN 60 HB2 -1.28 -0.05 -0.17 -0.04 2.15 0.61 1xpnA6 GLN 60 HB3 -1.55 0.01 -0.06 -0.04 2.02 0.37 1xpnA6 GLN 60 HG2 -0.46 -0.09 -0.07 -0.04 2.40 1.74 1xpnA6 GLN 60 HG3 -0.51 0.08 0.03 -0.04 2.39 1.95 1xpnA6 GLN 60 HE21 -0.76 0.03 -0.06 -0.04 6.97 6.14 1xpnA6 GLN 60 HE22 -0.60 -0.00 -0.05 -0.04 7.69 7.00 1xpnA6 LYS 61 H -0.13 0.13 0.06 -0.55 8.42 7.92 1xpnA6 LYS 61 HA 0.09 0.25 0.67 -0.75 4.32 4.57 1xpnA6 LYS 61 HB2 -0.04 -0.17 0.08 -0.04 1.87 1.69 1xpnA6 LYS 61 HB3 0.02 0.07 -0.01 -0.04 1.79 1.84 1xpnA6 LYS 61 HG2 -0.04 -0.11 0.01 -0.04 1.46 1.28 1xpnA6 LYS 61 HG3 -0.02 0.07 -0.09 -0.04 1.46 1.38 1xpnA6 LYS 61 HD2 0.05 0.22 0.14 -0.04 1.69 2.06 1xpnA6 LYS 61 HD3 0.09 -0.10 0.04 -0.04 1.68 1.66 1xpnA6 LYS 61 HE2 -0.16 -0.05 -0.07 -0.04 2.99 2.66 1xpnA6 LYS 61 HE3 -0.09 -0.07 -0.06 -0.04 2.99 2.73 1xpnA6 GLY 62 H -0.07 0.02 -0.08 -0.55 8.43 7.76 1xpnA6 GLY 62 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.72 1xpnA6 GLY 62 HA3 0.05 0.25 0.81 -0.51 4.01 4.60 1xpnA6 THR 63 H -0.01 0.16 0.13 -0.55 8.28 8.01 1xpnA6 THR 63 HA 0.02 0.38 0.91 -0.75 4.39 4.95 1xpnA6 THR 63 HB -0.00 -0.00 -0.01 -0.04 4.32 4.26 1xpnA6 THR 63 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.15 1xpnA6 ASN 64 H 0.02 0.57 0.19 -0.55 8.53 8.76 1xpnA6 ASN 64 HA 0.01 0.04 0.29 -0.75 4.76 4.35 1xpnA6 ASN 64 HB2 0.01 -0.06 -0.12 -0.04 2.88 2.66 1xpnA6 ASN 64 HB3 0.01 0.19 0.15 -0.04 2.79 3.11 1xpnA6 ASN 64 HD21 0.02 0.04 0.12 -0.04 7.03 7.17 1xpnA6 ASN 64 HD22 0.01 -0.02 0.07 -0.04 7.74 7.76 1xpnA6 THR 65 H 0.03 0.07 -0.41 -0.55 8.28 7.43 1xpnA6 THR 65 HA 0.04 0.16 0.59 -0.75 4.39 4.43 1xpnA6 THR 65 HB 0.05 -0.00 -0.13 -0.04 4.32 4.20 1xpnA6 THR 65 HG23 0.06 0.05 -0.18 -0.04 1.22 1.12 1xpnA6 LYS 66 H 0.02 0.18 0.15 -0.55 8.42 8.23 1xpnA6 LYS 66 HA 0.01 0.14 0.54 -0.75 4.32 4.26 1xpnA6 LYS 66 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 1xpnA6 LYS 66 HB3 0.01 -0.04 0.17 -0.04 1.79 1.90 1xpnA6 LYS 66 HG2 0.02 -0.01 -0.35 -0.04 1.46 1.08 1xpnA6 LYS 66 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.24 1xpnA6 LYS 66 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1xpnA6 LYS 66 HD3 0.01 0.02 -0.10 -0.04 1.68 1.57 1xpnA6 LYS 66 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1xpnA6 LYS 66 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1xpnA6 VAL 67 H 0.01 0.84 0.33 -0.55 8.24 8.87 1xpnA6 VAL 67 HA -0.03 0.13 0.87 -0.75 4.13 4.35 1xpnA6 VAL 67 HB -0.04 0.01 0.15 -0.04 2.12 2.20 1xpnA6 VAL 67 HG13 -0.31 -0.01 -0.27 -0.04 0.97 0.34 1xpnA6 VAL 67 HG23 -0.13 0.01 -0.17 -0.04 0.95 0.61 1xpnA6 ALA 68 H 0.01 0.70 0.28 -0.55 8.40 8.84 1xpnA6 ALA 68 HA 0.09 0.40 1.00 -0.75 4.34 5.07 1xpnA6 ALA 68 HB3 0.05 -0.01 0.01 -0.04 1.41 1.41 1xpnA6 LEU 69 H 0.09 0.69 0.19 -0.55 8.37 8.79 1xpnA6 LEU 69 HA -0.06 0.22 1.01 -0.75 4.35 4.77 1xpnA6 LEU 69 HB2 -0.57 -0.01 -0.05 -0.04 1.64 0.97 1xpnA6 LEU 69 HB3 -0.20 -0.03 0.23 -0.04 1.64 1.60 1xpnA6 LEU 69 HG -0.32 0.00 -0.25 -0.04 1.64 1.02 1xpnA6 LEU 69 HD13 -0.26 0.01 -0.21 -0.04 0.93 0.43 1xpnA6 LEU 69 HD23 -0.88 -0.00 -0.09 -0.04 0.89 -0.12 1xpnA6 GLU 70 H 0.10 0.65 0.22 -0.55 8.60 9.03 1xpnA6 GLU 70 HA 0.16 0.21 0.88 -0.75 4.29 4.78 1xpnA6 GLU 70 HB2 0.18 0.01 0.02 -0.04 2.09 2.26 1xpnA6 GLU 70 HB3 0.13 -0.02 -0.05 -0.04 1.99 2.01 1xpnA6 GLU 70 HG2 0.16 0.22 0.12 -0.04 2.34 2.79 1xpnA6 GLU 70 HG3 0.21 -0.10 -0.04 -0.04 2.34 2.37 1xpnA6 PRO 71 HA 0.17 0.10 0.55 -0.51 4.44 4.75 1xpnA6 PRO 71 HB2 -0.08 0.04 -0.11 -0.04 2.28 2.08 1xpnA6 PRO 71 HB3 0.18 0.09 0.05 -0.04 2.02 2.30 1xpnA6 PRO 71 HG2 0.03 -0.10 0.03 -0.04 2.03 1.96 1xpnA6 PRO 71 HG3 0.11 0.10 0.03 -0.04 2.03 2.22 1xpnA6 PRO 71 HD2 0.23 0.01 0.20 -0.04 3.68 4.08 1xpnA6 PRO 71 HD3 0.22 0.32 0.10 -0.04 3.65 4.26 1xpnA6 ALA 72 H -0.20 0.54 0.33 -0.55 8.40 8.52 1xpnA6 ALA 72 HA 0.17 -0.01 0.42 -0.75 4.34 4.17 1xpnA6 ALA 72 HB3 -0.12 -0.00 0.04 -0.04 1.41 1.29 1xpnA6 THR 73 H 0.01 0.20 0.27 -0.55 8.28 8.22 1xpnA6 THR 73 HA -0.18 0.26 0.93 -0.75 4.39 4.64 1xpnA6 THR 73 HB -0.23 -0.24 0.05 -0.04 4.32 3.86 1xpnA6 THR 73 HG23 -0.61 0.04 -0.25 -0.04 1.22 0.35 1xpnA6 SER 74 H -0.22 0.22 0.17 -0.55 8.46 8.08 1xpnA6 SER 74 HA -0.28 0.15 0.41 -0.75 4.49 4.01 1xpnA6 SER 74 HB2 -0.89 0.01 0.07 -0.04 3.95 3.09 1xpnA6 SER 74 HB3 -1.55 0.07 0.07 -0.04 3.93 2.47 1xpnA6 TYR 75 H 0.07 0.02 -0.12 -0.55 8.29 7.71 1xpnA6 TYR 75 HA 0.15 0.22 0.46 -0.75 4.56 4.64 1xpnA6 TYR 75 HB2 0.25 0.08 0.10 -0.04 3.06 3.45 1xpnA6 TYR 75 HB3 0.37 -0.07 0.06 -0.04 2.98 3.30 1xpnA6 TYR 75 HD2 0.15 0.06 0.04 -0.04 7.15 7.35 1xpnA6 TYR 75 HE2 -0.01 -0.02 0.06 -0.04 6.85 6.85 1xpnA6 MET 76 H 0.13 0.10 -0.33 -0.55 8.47 7.81 1xpnA6 MET 76 HA -0.04 0.14 0.50 -0.75 4.52 4.37 1xpnA6 MET 76 HB2 0.07 0.07 0.06 -0.04 2.15 2.31 1xpnA6 MET 76 HB3 0.07 0.02 0.06 -0.04 2.03 2.13 1xpnA6 MET 76 HG2 0.37 -0.11 -0.02 -0.04 2.63 2.83 1xpnA6 MET 76 HG3 0.19 0.09 -0.01 -0.04 2.56 2.80 1xpnA6 MET 76 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1xpnA6 LYS 77 H -0.01 0.20 -0.58 -0.55 8.42 7.47 1xpnA6 LYS 77 HA -0.04 0.05 0.26 -0.75 4.32 3.84 1xpnA6 LYS 77 HB2 -0.07 0.04 0.13 -0.04 1.87 1.93 1xpnA6 LYS 77 HB3 -0.01 0.13 0.10 -0.04 1.79 1.96 1xpnA6 LYS 77 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.41 1xpnA6 LYS 77 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.37 1xpnA6 LYS 77 HD2 0.04 0.00 -0.39 -0.04 1.69 1.31 1xpnA6 LYS 77 HD3 0.03 0.00 -0.06 -0.04 1.68 1.61 1xpnA6 LYS 77 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xpnA6 LYS 77 HE3 0.06 0.06 -0.02 -0.04 2.99 3.05 1xpnA6 ALA 78 H 0.03 0.25 -0.31 -0.55 8.40 7.82 1xpnA6 ALA 78 HA 0.04 0.11 0.47 -0.75 4.34 4.21 1xpnA6 ALA 78 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 1xpnA6 TYR 79 H 0.12 0.19 -0.31 -0.55 8.29 7.73 1xpnA6 TYR 79 HA -0.00 0.13 0.43 -0.75 4.56 4.36 1xpnA6 TYR 79 HB2 -0.07 0.00 0.11 -0.04 3.06 3.07 1xpnA6 TYR 79 HB3 0.02 0.06 0.05 -0.04 2.98 3.06 1xpnA6 TYR 79 HD2 0.04 -0.01 -0.05 -0.04 7.15 7.09 1xpnA6 TYR 79 HE2 0.05 0.03 -0.02 -0.04 6.85 6.87 1xpnA6 TYR 80 H 0.17 0.41 -0.28 -0.55 8.29 8.04 1xpnA6 TYR 80 HA -0.03 -0.05 0.43 -0.75 4.56 4.15 1xpnA6 TYR 80 HB2 -0.16 -0.02 0.03 -0.04 3.06 2.87 1xpnA6 TYR 80 HB3 -0.10 0.22 0.05 -0.04 2.98 3.11 1xpnA6 TYR 80 HD2 -0.14 0.02 -0.09 -0.04 7.15 6.90 1xpnA6 TYR 80 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 1xpnA6 ALA 81 H 0.01 0.21 -0.51 -0.55 8.40 7.57 1xpnA6 ALA 81 HA -0.16 0.08 0.40 -0.75 4.34 3.90 1xpnA6 ALA 81 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1xpnA6 LYS 82 H -0.22 0.13 -0.39 -0.55 8.42 7.38 1xpnA6 LYS 82 HA -0.41 0.07 0.51 -0.75 4.32 3.74 1xpnA6 LYS 82 HB2 -0.52 0.01 0.16 -0.04 1.87 1.48 1xpnA6 LYS 82 HB3 -1.07 0.01 -0.06 -0.04 1.79 0.63 1xpnA6 LYS 82 HG2 -0.34 0.01 0.00 -0.04 1.46 1.09 1xpnA6 LYS 82 HG3 -0.21 -0.01 -0.01 -0.04 1.46 1.19 1xpnA6 LYS 82 HD2 -0.10 -0.04 -0.02 -0.04 1.69 1.49 1xpnA6 LYS 82 HD3 -0.12 -0.08 -0.00 -0.04 1.68 1.44 1xpnA6 LYS 82 HE2 0.01 -0.06 0.11 -0.04 2.99 3.01 1xpnA6 LYS 82 HE3 -0.42 -0.04 -0.05 -0.04 2.99 2.44 1xpnA6 PHE 83 H -0.27 0.24 -0.30 -0.55 8.34 7.46 1xpnA6 PHE 83 HA -0.19 0.19 0.78 -0.75 4.62 4.64 1xpnA6 PHE 83 HB2 -0.24 -0.11 0.11 -0.04 3.15 2.86 1xpnA6 PHE 83 HB3 -0.14 -0.01 -0.04 -0.04 3.06 2.83 1xpnA6 PHE 83 HD2 -0.51 -0.02 -0.05 -0.04 7.28 6.66 1xpnA6 PHE 83 HE2 -0.22 -0.05 -0.04 -0.04 7.38 7.03 1xpnA6 PHE 83 HZ -0.08 0.09 -0.06 -0.04 7.32 7.23 1xpnA6 GLY 84 H 0.01 0.06 0.08 -0.55 8.43 8.04 1xpnA6 GLY 84 HA2 -0.06 -0.07 0.31 -0.51 4.01 3.67 1xpnA6 GLY 84 HA3 -0.69 0.15 0.54 -0.51 4.01 3.50 1xpnA6 ASN 85 H -0.24 0.16 0.17 -0.55 8.53 8.07 1xpnA6 ASN 85 HA -0.01 0.57 0.99 -0.75 4.76 5.56 1xpnA6 ASN 85 HB2 0.00 -0.05 0.13 -0.04 2.88 2.93 1xpnA6 ASN 85 HB3 0.04 -0.13 0.18 -0.04 2.79 2.84 1xpnA6 ASN 85 HD21 0.10 -0.05 0.12 -0.04 7.03 7.16 1xpnA6 ASN 85 HD22 0.05 0.01 0.10 -0.04 7.74 7.86 1xpnA6 LEU 86 H -0.01 0.35 0.07 -0.55 8.37 8.23 1xpnA6 LEU 86 HA -0.04 0.15 0.95 -0.75 4.35 4.65 1xpnA6 LEU 86 HB2 0.00 0.27 -0.23 -0.04 1.64 1.63 1xpnA6 LEU 86 HB3 0.06 -0.10 -0.02 -0.04 1.64 1.55 1xpnA6 LEU 86 HG -0.02 -0.03 -0.01 -0.04 1.64 1.53 1xpnA6 LEU 86 HD13 0.07 0.04 -0.02 -0.04 0.93 0.98 1xpnA6 LEU 86 HD23 0.03 0.01 -0.50 -0.04 0.89 0.39 1xpnA6 ASP 87 H -0.04 0.20 0.13 -0.55 8.40 8.14 1xpnA6 ASP 87 HA -0.05 0.11 0.54 -0.75 4.63 4.47 1xpnA6 ASP 87 HB2 -0.04 0.02 0.15 -0.04 2.71 2.79 1xpnA6 ASP 87 HB3 -0.06 -0.05 0.12 -0.04 2.70 2.67 1xpnA6 ALA 88 H -0.08 0.67 0.49 -0.55 8.40 8.93 1xpnA6 ALA 88 HA -0.04 0.08 0.28 -0.75 4.34 3.91 1xpnA6 ALA 88 HB3 -0.08 0.01 -0.08 -0.04 1.41 1.22 1xpnA6 ALA 89 H -0.06 0.06 -0.39 -0.55 8.40 7.46 1xpnA6 ALA 89 HA -0.04 0.14 0.48 -0.75 4.34 4.17 1xpnA6 ALA 89 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.40 1xpnA6 LYS 90 H -0.03 0.60 -0.33 -0.55 8.42 8.11 1xpnA6 LYS 90 HA -0.03 0.14 0.70 -0.75 4.32 4.38 1xpnA6 LYS 90 HB2 -0.02 0.09 0.03 -0.04 1.87 1.92 1xpnA6 LYS 90 HB3 -0.04 0.02 0.12 -0.04 1.79 1.85 1xpnA6 LYS 90 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 1xpnA6 LYS 90 HG3 -0.04 -0.14 -0.03 -0.04 1.46 1.21 1xpnA6 LYS 90 HD2 -0.04 -0.18 0.12 -0.04 1.69 1.55 1xpnA6 LYS 90 HD3 -0.04 0.09 0.06 -0.04 1.68 1.74 1xpnA6 LYS 90 HE2 -0.04 0.04 0.05 -0.04 2.99 3.00 1xpnA6 LYS 90 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1xpnA6 ARG 91 H -0.01 0.17 -0.38 -0.55 8.46 7.70 1xpnA6 ARG 91 HA 0.08 0.04 0.36 -0.75 4.34 4.06 1xpnA6 ARG 91 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 1xpnA6 ARG 91 HB3 0.00 0.06 0.12 -0.04 1.80 1.93 1xpnA6 ARG 91 HG2 0.03 -0.01 -0.31 -0.04 1.67 1.34 1xpnA6 ARG 91 HG3 0.07 0.03 -0.08 -0.04 1.67 1.65 1xpnA6 ARG 91 HD2 -0.05 -0.00 -0.09 -0.04 3.22 3.03 1xpnA6 ARG 91 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.04 1xpnA6 ASP 92 H 0.06 0.22 0.22 -0.55 8.40 8.35 1xpnA6 ASP 92 HA 0.00 0.23 0.84 -0.75 4.63 4.94 1xpnA6 ASP 92 HB2 -0.03 0.16 0.00 -0.04 2.71 2.80 1xpnA6 ASP 92 HB3 -0.03 0.01 0.19 -0.04 2.70 2.82 1xpnA6 PRO 93 HA 0.04 0.15 0.34 -0.51 4.44 4.46 1xpnA6 PRO 93 HB2 0.00 0.01 -0.05 -0.04 2.28 2.21 1xpnA6 PRO 93 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1xpnA6 PRO 93 HG2 -0.00 0.01 0.03 -0.04 2.03 2.04 1xpnA6 PRO 93 HG3 0.01 0.07 0.01 -0.04 2.03 2.07 1xpnA6 PRO 93 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1xpnA6 PRO 93 HD3 0.00 0.33 0.28 -0.04 3.65 4.22 1xpnA6 ASP 94 H -0.01 0.03 -0.41 -0.55 8.40 7.46 1xpnA6 ASP 94 HA -0.01 0.16 0.68 -0.75 4.63 4.70 1xpnA6 ASP 94 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.65 1xpnA6 ASP 94 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.62 1xpnA6 VAL 95 H -0.03 0.05 -0.25 -0.55 8.24 7.46 1xpnA6 VAL 95 HA -0.07 0.07 0.54 -0.75 4.13 3.91 1xpnA6 VAL 95 HB -0.12 0.09 0.20 -0.04 2.12 2.24 1xpnA6 VAL 95 HG13 -0.21 0.02 -0.03 -0.04 0.97 0.70 1xpnA6 VAL 95 HG23 -0.10 -0.03 0.02 -0.04 0.95 0.80 1xpnA6 GLN 96 H -0.02 0.37 0.03 -0.55 8.47 8.31 1xpnA6 GLN 96 HA 0.05 0.08 0.12 -0.75 4.36 3.86 1xpnA6 GLN 96 HB2 0.01 -0.08 0.06 -0.04 2.15 2.10 1xpnA6 GLN 96 HB3 0.04 0.01 -0.09 -0.04 2.02 1.94 1xpnA6 GLN 96 HG2 0.02 0.04 -0.01 -0.04 2.40 2.42 1xpnA6 GLN 96 HG3 0.00 0.17 0.06 -0.04 2.39 2.58 1xpnA6 GLN 96 HE21 -0.00 0.05 0.06 -0.04 6.97 7.04 1xpnA6 GLN 96 HE22 0.01 -0.06 0.03 -0.04 7.69 7.62 1xpnA6 PRO 97 HA 0.19 0.16 0.76 -0.51 4.44 5.03 1xpnA6 PRO 97 HB2 0.35 0.02 -0.03 -0.04 2.28 2.58 1xpnA6 PRO 97 HB3 0.51 0.04 0.05 -0.04 2.02 2.58 1xpnA6 PRO 97 HG2 0.13 -0.04 0.06 -0.04 2.03 2.14 1xpnA6 PRO 97 HG3 0.22 0.05 0.02 -0.04 2.03 2.28 1xpnA6 PRO 97 HD2 0.09 0.02 0.17 -0.04 3.68 3.92 1xpnA6 PRO 97 HD3 0.12 0.18 0.10 -0.04 3.65 4.01 1xpnA6 PRO 98 HA 0.07 0.04 0.46 -0.51 4.44 4.51 1xpnA6 PRO 98 HB2 0.07 0.04 -0.16 -0.04 2.28 2.20 1xpnA6 PRO 98 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 1xpnA6 PRO 98 HG2 0.09 0.01 -0.05 -0.04 2.03 2.04 1xpnA6 PRO 98 HG3 0.06 0.03 -0.04 -0.04 2.03 2.04 1xpnA6 PRO 98 HD2 0.30 0.05 0.14 -0.04 3.68 4.12 1xpnA6 PRO 98 HD3 0.12 0.31 0.22 -0.04 3.65 4.26 1xpnA6 VAL 99 H 0.04 0.09 0.13 -0.55 8.24 7.95 1xpnA6 VAL 99 HA 0.01 0.08 0.58 -0.75 4.13 4.05 1xpnA6 VAL 99 HB 0.02 0.02 0.10 -0.04 2.12 2.22 1xpnA6 VAL 99 HG13 0.03 -0.01 0.07 -0.04 0.97 1.01 1xpnA6 VAL 99 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 1xpnA6 LEU 100 H -0.04 0.13 0.14 -0.55 8.37 8.05 1xpnA6 LEU 100 HA 0.13 0.19 0.74 -0.75 4.35 4.66 1xpnA6 LEU 100 HB2 -0.10 0.04 0.02 -0.04 1.64 1.57 1xpnA6 LEU 100 HB3 0.14 -0.16 0.13 -0.04 1.64 1.71 1xpnA6 LEU 100 HG -0.25 0.19 -0.07 -0.04 1.64 1.47 1xpnA6 LEU 100 HD13 -0.61 -0.02 -0.02 -0.04 0.93 0.24 1xpnA6 LEU 100 HD23 -0.15 0.02 -0.21 -0.04 0.89 0.51 1xpnA6 ASP 101 H 0.27 0.09 0.13 -0.55 8.40 8.35 1xpnA6 ASP 101 HA -0.04 0.14 0.42 -0.75 4.63 4.39 1xpnA6 ASP 101 HB2 -0.25 0.07 0.17 -0.04 2.71 2.65 1xpnA6 ASP 101 HB3 -0.22 -0.01 0.15 -0.04 2.70 2.59 1xpnA6 PRO 102 HA -0.04 0.19 0.53 -0.51 4.44 4.61 1xpnA6 PRO 102 HB2 -0.04 0.05 0.01 -0.04 2.28 2.26 1xpnA6 PRO 102 HB3 -0.03 0.10 0.12 -0.04 2.02 2.17 1xpnA6 PRO 102 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 1xpnA6 PRO 102 HG3 -0.03 0.10 0.09 -0.04 2.03 2.14 1xpnA6 PRO 102 HD2 -0.06 0.01 0.26 -0.04 3.68 3.85 1xpnA6 PRO 102 HD3 -0.03 0.26 0.21 -0.04 3.65 4.05 1xpnA6 ARG 103 H -0.07 0.12 -0.06 -0.55 8.46 7.89 1xpnA6 ARG 103 HA -0.07 0.18 0.35 -0.75 4.34 4.05 1xpnA6 ARG 103 HB2 -0.01 -0.07 0.04 -0.04 1.90 1.82 1xpnA6 ARG 103 HB3 0.10 0.06 0.01 -0.04 1.80 1.93 1xpnA6 ARG 103 HG2 -0.04 0.08 0.01 -0.04 1.67 1.67 1xpnA6 ARG 103 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1xpnA6 ARG 103 HD2 0.08 0.04 -0.00 -0.04 3.22 3.29 1xpnA6 ARG 103 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1xpnA6 ARG 104 H -0.14 0.07 -0.45 -0.55 8.46 7.39 1xpnA6 ARG 104 HA 0.08 0.04 0.47 -0.75 4.34 4.18 1xpnA6 ARG 104 HB2 -0.06 0.22 0.02 -0.04 1.90 2.03 1xpnA6 ARG 104 HB3 0.02 0.04 -0.02 -0.04 1.80 1.79 1xpnA6 ARG 104 HG2 -0.48 -0.02 0.02 -0.04 1.67 1.14 1xpnA6 ARG 104 HG3 -0.54 -0.17 -0.00 -0.04 1.67 0.92 1xpnA6 ARG 104 HD2 0.20 -0.10 0.01 -0.04 3.22 3.29 1xpnA6 ARG 104 HD3 -0.02 0.33 0.04 -0.04 3.22 3.53 1xpnA6 ALA 105 H -0.03 0.33 -0.37 -0.55 8.40 7.78 1xpnA6 ALA 105 HA 0.02 0.10 0.26 -0.75 4.34 3.96 1xpnA6 ALA 105 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1xpnA6 THR 106 H -0.06 0.19 -0.84 -0.55 8.28 7.03 1xpnA6 THR 106 HA -0.10 0.14 0.76 -0.75 4.39 4.44 1xpnA6 THR 106 HB -0.49 0.09 0.09 -0.04 4.32 3.98 1xpnA6 THR 106 HG23 -0.26 -0.01 -0.02 -0.04 1.22 0.89 1xpnA6 TYR 107 H 0.02 0.25 0.03 -0.55 8.29 8.03 1xpnA6 TYR 107 HA 0.07 0.14 0.65 -0.75 4.56 4.67 1xpnA6 TYR 107 HB2 0.18 -0.04 0.15 -0.04 3.06 3.31 1xpnA6 TYR 107 HB3 0.13 -0.00 0.07 -0.04 2.98 3.13 1xpnA6 TYR 107 HD2 0.11 -0.00 -0.08 -0.04 7.15 7.14 1xpnA6 TYR 107 HE2 0.06 -0.09 -0.17 -0.04 6.85 6.61 1xpnA6 VAL 108 H 0.17 0.61 0.12 -0.55 8.24 8.59 1xpnA6 VAL 108 HA 0.13 0.32 0.69 -0.75 4.13 4.52 1xpnA6 VAL 108 HB 0.09 -0.04 0.00 -0.04 2.12 2.13 1xpnA6 VAL 108 HG13 0.09 -0.02 -0.46 -0.04 0.97 0.54 1xpnA6 VAL 108 HG23 0.18 0.00 0.04 -0.04 0.95 1.13 1xpnA6 ARG 109 H 0.10 0.34 0.27 -0.55 8.46 8.61 1xpnA6 ARG 109 HA 0.10 0.10 0.47 -0.75 4.34 4.25 1xpnA6 ARG 109 HB2 0.33 -0.03 0.18 -0.04 1.90 2.34 1xpnA6 ARG 109 HB3 0.34 -0.02 -0.09 -0.04 1.80 1.99 1xpnA6 ARG 109 HG2 0.11 0.01 0.00 -0.04 1.67 1.75 1xpnA6 ARG 109 HG3 0.13 0.13 0.04 -0.04 1.67 1.93 1xpnA6 ARG 109 HD2 0.36 -0.02 0.03 -0.04 3.22 3.55 1xpnA6 ARG 109 HD3 0.22 -0.05 0.01 -0.04 3.22 3.36 1xpnA6 GLU 110 H 0.06 0.20 0.17 -0.55 8.60 8.49 1xpnA6 GLU 110 HA 0.08 0.26 0.90 -0.75 4.29 4.77 1xpnA6 GLU 110 HB2 0.02 -0.03 0.16 -0.04 2.09 2.21 1xpnA6 GLU 110 HB3 0.02 -0.05 -0.05 -0.04 1.99 1.88 1xpnA6 GLU 110 HG2 0.04 -0.02 -0.15 -0.04 2.34 2.17 1xpnA6 GLU 110 HG3 0.04 0.17 -0.02 -0.04 2.34 2.48 1xpnA6 ALA 111 H 0.06 0.89 0.26 -0.55 8.40 9.06 1xpnA6 ALA 111 HA -0.08 0.15 1.00 -0.75 4.34 4.65 1xpnA6 ALA 111 HB3 -0.30 0.00 -0.00 -0.04 1.41 1.07 1xpnA6 THR 112 H -0.03 0.17 0.13 -0.55 8.28 8.00 1xpnA6 THR 112 HA 0.01 0.30 0.69 -0.75 4.39 4.63 1xpnA6 THR 112 HB -0.01 -0.04 0.11 -0.04 4.32 4.35 1xpnA6 THR 112 HG23 0.01 0.03 -0.16 -0.04 1.22 1.06 1xpnA6 THR 113 H 0.04 0.54 0.25 -0.55 8.28 8.56 1xpnA6 THR 113 HA 0.09 0.23 0.58 -0.75 4.39 4.54 1xpnA6 THR 113 HB 0.10 -0.02 0.04 -0.04 4.32 4.40 1xpnA6 THR 113 HG23 0.20 0.01 -0.22 -0.04 1.22 1.17 1xpnA6 ASP 114 H 0.04 0.55 0.40 -0.55 8.40 8.84 1xpnA6 ASP 114 HA 0.01 0.17 0.53 -0.75 4.63 4.58 1xpnA6 ASP 114 HB2 0.00 0.17 0.21 -0.04 2.71 3.05 1xpnA6 ASP 114 HB3 -0.00 -0.18 0.14 -0.04 2.70 2.63 1xpnA6 GLN 115 H -0.00 0.18 0.21 -0.55 8.47 8.31 1xpnA6 GLN 115 HA -0.01 0.12 0.34 -0.75 4.36 4.05 1xpnA6 GLN 115 HB2 -0.01 0.02 0.16 -0.04 2.15 2.28 1xpnA6 GLN 115 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1xpnA6 GLN 115 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.31 1xpnA6 GLN 115 HG3 -0.02 0.01 0.09 -0.04 2.39 2.44 1xpnA6 GLN 115 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1xpnA6 GLN 115 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66 1xpnA6 ASN 116 H -0.01 0.01 -0.16 -0.55 8.53 7.83 1xpnA6 ASN 116 HA -0.02 0.19 0.59 -0.75 4.76 4.76 1xpnA6 ASN 116 HB2 -0.02 -0.05 -0.02 -0.04 2.88 2.76 1xpnA6 ASN 116 HB3 -0.02 0.07 0.07 -0.04 2.79 2.87 1xpnA6 ASN 116 HD21 -0.03 0.03 -0.01 -0.04 7.03 6.98 1xpnA6 ASN 116 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1xpnA6 GLY 117 H 0.01 0.21 -0.69 -0.55 8.43 7.42 1xpnA6 GLY 117 HA2 0.06 0.31 0.19 -0.51 4.01 4.06 1xpnA6 GLY 117 HA3 0.05 0.13 0.53 -0.51 4.01 4.21 1xpnA6 ARG 118 H 0.05 -0.00 0.05 -0.55 8.46 8.01 1xpnA6 ARG 118 HA -0.01 0.36 1.07 -0.75 4.34 5.00 1xpnA6 ARG 118 HB2 -0.04 0.10 -0.14 -0.04 1.90 1.77 1xpnA6 ARG 118 HB3 -0.02 -0.19 -0.03 -0.04 1.80 1.52 1xpnA6 ARG 118 HG2 -0.06 -0.10 -0.28 -0.04 1.67 1.19 1xpnA6 ARG 118 HG3 -0.17 0.18 0.06 -0.04 1.67 1.70 1xpnA6 ARG 118 HD2 -0.05 -0.05 -0.09 -0.04 3.22 2.99 1xpnA6 ARG 118 HD3 -0.06 -0.03 -0.10 -0.04 3.22 2.99 1xpnA6 PHE 119 H -0.41 0.57 0.28 -0.55 8.34 8.23 1xpnA6 PHE 119 HA -0.06 0.14 0.78 -0.75 4.62 4.73 1xpnA6 PHE 119 HB2 -0.07 0.06 -0.10 -0.04 3.15 3.01 1xpnA6 PHE 119 HB3 0.03 0.04 -0.15 -0.04 3.06 2.93 1xpnA6 PHE 119 HD2 0.27 0.02 -0.30 -0.04 7.28 7.23 1xpnA6 PHE 119 HE2 0.14 0.01 -0.30 -0.04 7.38 7.19 1xpnA6 PHE 119 HZ 0.09 0.03 -0.20 -0.04 7.32 7.19 1xpnA6 ASP 120 H -0.06 0.20 0.11 -0.55 8.40 8.10 1xpnA6 ASP 120 HA -0.03 0.20 1.02 -0.75 4.63 5.06 1xpnA6 ASP 120 HB2 -0.07 -0.01 0.12 -0.04 2.71 2.71 1xpnA6 ASP 120 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.63 1xpnA6 PHE 121 H 0.15 0.59 0.32 -0.55 8.34 8.84 1xpnA6 PHE 121 HA 0.06 0.17 0.96 -0.75 4.62 5.05 1xpnA6 PHE 121 HB2 0.10 0.08 0.11 -0.04 3.15 3.41 1xpnA6 PHE 121 HB3 0.03 0.02 -0.05 -0.04 3.06 3.02 1xpnA6 PHE 121 HD2 0.24 0.02 -0.13 -0.04 7.28 7.37 1xpnA6 PHE 121 HE2 -0.05 -0.02 -0.13 -0.04 7.38 7.13 1xpnA6 PHE 121 HZ -0.03 0.12 -0.16 -0.04 7.32 7.21 1xpnA6 ASP 122 H 0.22 0.28 0.17 -0.55 8.40 8.52 1xpnA6 ASP 122 HA 0.07 0.22 0.87 -0.75 4.63 5.04 1xpnA6 ASP 122 HB2 0.05 -0.02 0.06 -0.04 2.71 2.75 1xpnA6 ASP 122 HB3 0.07 -0.01 -0.20 -0.04 2.70 2.52 1xpnA6 HIS 123 H -0.07 0.14 0.00 -0.55 8.41 7.94 1xpnA6 HIS 123 HA 0.03 0.20 0.08 -0.75 4.63 4.19 1xpnA6 HIS 123 HB2 0.05 0.08 -0.31 -0.04 3.26 3.04 1xpnA6 HIS 123 HB3 0.04 0.01 0.22 -0.04 3.20 3.43 1xpnA6 HIS 123 HD2 0.03 0.09 0.14 -0.04 6.97 7.18 1xpnA6 HIS 123 HE1 0.02 -0.04 0.00 -0.04 7.75 7.68 1xpnA6 ILE 124 H 0.04 0.37 -0.28 -0.55 8.25 7.82 1xpnA6 ILE 124 HA -0.03 0.24 0.49 -0.75 4.18 4.13 1xpnA6 ILE 124 HB -0.01 -0.15 -0.05 -0.04 1.89 1.63 1xpnA6 ILE 124 HG12 0.06 0.04 -0.41 -0.04 1.49 1.14 1xpnA6 ILE 124 HG13 -0.05 -0.09 -0.25 -0.04 1.21 0.77 1xpnA6 ILE 124 HG23 -0.24 0.06 -0.14 -0.04 0.93 0.57 1xpnA6 ILE 124 HD13 -0.08 0.02 -0.18 -0.04 0.88 0.59 1xpnA6 PRO 125 HA 0.07 0.05 0.64 -0.51 4.44 4.69 1xpnA6 PRO 125 HB2 0.17 0.01 -0.10 -0.04 2.28 2.31 1xpnA6 PRO 125 HB3 0.09 0.17 0.10 -0.04 2.02 2.34 1xpnA6 PRO 125 HG2 0.14 0.02 0.03 -0.04 2.03 2.18 1xpnA6 PRO 125 HG3 0.10 0.09 -0.09 -0.04 2.03 2.09 1xpnA6 PRO 125 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 1xpnA6 PRO 125 HD3 0.04 0.39 0.33 -0.04 3.65 4.37 1xpnA6 ASN 126 H 0.06 0.15 0.15 -0.55 8.53 8.34 1xpnA6 ASN 126 HA 0.06 0.13 0.48 -0.75 4.76 4.68 1xpnA6 ASN 126 HB2 0.02 -0.07 0.04 -0.04 2.88 2.84 1xpnA6 ASN 126 HB3 0.01 -0.02 0.17 -0.04 2.79 2.91 1xpnA6 ASN 126 HD21 -0.02 -0.03 -0.19 -0.04 7.03 6.75 1xpnA6 ASN 126 HD22 -0.02 -0.03 -0.10 -0.04 7.74 7.56 1xpnA6 GLY 127 H 0.05 0.49 0.38 -0.55 8.43 8.81 1xpnA6 GLY 127 HA2 -0.13 -0.00 0.34 -0.51 4.01 3.71 1xpnA6 GLY 127 HA3 -0.26 0.10 0.50 -0.51 4.01 3.84 1xpnA6 THR 128 H -0.40 0.18 0.21 -0.55 8.28 7.73 1xpnA6 THR 128 HA -0.20 0.21 1.22 -0.75 4.39 4.86 1xpnA6 THR 128 HB -0.17 -0.03 -0.02 -0.04 4.32 4.06 1xpnA6 THR 128 HG23 -0.23 -0.01 0.04 -0.04 1.22 0.98 1xpnA6 TYR 129 H -0.09 0.89 0.41 -0.55 8.29 8.95 1xpnA6 TYR 129 HA -0.10 0.00 1.03 -0.75 4.56 4.74 1xpnA6 TYR 129 HB2 -0.12 -0.00 -0.08 -0.04 3.06 2.82 1xpnA6 TYR 129 HB3 -0.07 0.11 -0.17 -0.04 2.98 2.81 1xpnA6 TYR 129 HD2 -0.06 0.02 -0.23 -0.04 7.15 6.84 1xpnA6 TYR 129 HE2 -0.03 0.07 -0.13 -0.04 6.85 6.71 1xpnA6 TYR 130 H 0.20 0.91 0.29 -0.55 8.29 9.14 1xpnA6 TYR 130 HA 0.01 0.21 0.95 -0.75 4.56 4.97 1xpnA6 TYR 130 HB2 0.03 0.02 0.05 -0.04 3.06 3.11 1xpnA6 TYR 130 HB3 0.03 -0.00 -0.15 -0.04 2.98 2.83 1xpnA6 TYR 130 HD2 -0.05 0.00 -0.23 -0.04 7.15 6.83 1xpnA6 TYR 130 HE2 -0.19 -0.01 -0.11 -0.04 6.85 6.50 1xpnA6 ILE 131 H 0.09 0.74 0.23 -0.55 8.25 8.76 1xpnA6 ILE 131 HA 0.00 0.34 1.07 -0.75 4.18 4.84 1xpnA6 ILE 131 HB 0.00 -0.09 0.21 -0.04 1.89 1.97 1xpnA6 ILE 131 HG12 -0.15 0.03 -0.13 -0.04 1.49 1.20 1xpnA6 ILE 131 HG13 -0.03 0.04 -0.10 -0.04 1.21 1.08 1xpnA6 ILE 131 HG23 -0.15 0.00 -0.23 -0.04 0.93 0.52 1xpnA6 ILE 131 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.65 1xpnA6 SER 132 H 0.05 0.67 0.30 -0.55 8.46 8.93 1xpnA6 SER 132 HA 0.06 0.45 1.09 -0.75 4.49 5.34 1xpnA6 SER 132 HB2 0.06 -0.00 -0.05 -0.04 3.95 3.92 1xpnA6 SER 132 HB3 0.10 -0.05 -0.08 -0.04 3.93 3.86 1xpnA6 SER 133 H 0.03 0.51 0.31 -0.55 8.46 8.77 1xpnA6 SER 133 HA 0.01 0.19 0.78 -0.75 4.49 4.72 1xpnA6 SER 133 HB2 0.01 -0.00 -0.12 -0.04 3.95 3.81 1xpnA6 SER 133 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1xpnA6 GLU 134 H 0.02 0.29 0.16 -0.55 8.60 8.51 1xpnA6 GLU 134 HA 0.01 0.27 0.96 -0.75 4.29 4.78 1xpnA6 GLU 134 HB2 0.01 -0.01 0.20 -0.04 2.09 2.25 1xpnA6 GLU 134 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1xpnA6 GLU 134 HG2 -0.03 0.03 -0.11 -0.04 2.34 2.18 1xpnA6 GLU 134 HG3 -0.02 -0.02 -0.12 -0.04 2.34 2.14 1xpnA6 LEU 135 H 0.05 0.53 0.18 -0.55 8.37 8.58 1xpnA6 LEU 135 HA 0.14 0.17 0.96 -0.75 4.35 4.87 1xpnA6 LEU 135 HB2 0.14 0.03 -0.13 -0.04 1.64 1.63 1xpnA6 LEU 135 HB3 0.19 -0.04 0.12 -0.04 1.64 1.87 1xpnA6 LEU 135 HG 0.73 -0.05 -0.24 -0.04 1.64 2.04 1xpnA6 LEU 135 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 1xpnA6 LEU 135 HD23 0.21 0.00 -0.13 -0.04 0.89 0.93 1xpnA6 THR 136 H 0.18 0.28 0.07 -0.55 8.28 8.26 1xpnA6 THR 136 HA -0.15 0.28 0.93 -0.75 4.39 4.70 1xpnA6 THR 136 HB -0.05 0.00 -0.20 -0.04 4.32 4.03 1xpnA6 THR 136 HG23 -0.06 -0.02 -0.40 -0.04 1.22 0.70 1xpnA6 TRP 137 H -0.48 0.73 0.26 -0.55 7.97 7.93 1xpnA6 TRP 137 HA 0.01 0.16 0.66 -0.75 4.62 4.69 1xpnA6 TRP 137 HB2 0.01 0.03 0.07 -0.04 3.23 3.30 1xpnA6 TRP 137 HB3 0.01 0.05 -0.09 -0.04 3.23 3.16 1xpnA6 TRP 137 HD1 0.01 0.09 -0.34 -0.04 7.22 6.94 1xpnA6 TRP 137 HE1 0.02 -0.11 -0.10 -0.04 10.20 9.97 1xpnA6 TRP 137 HE3 0.02 -0.07 -0.38 -0.04 7.59 7.11 1xpnA6 TRP 137 HZ2 0.03 -0.19 -0.11 -0.04 7.44 7.14 1xpnA6 TRP 137 HZ3 0.02 0.04 -0.19 -0.04 7.13 6.95 1xpnA6 TRP 137 HH2 0.03 0.00 -0.14 -0.04 7.19 7.04 1xpnA6 SER 138 H 0.19 0.18 0.14 -0.55 8.46 8.42 1xpnA6 SER 138 HA -0.03 0.25 0.98 -0.75 4.49 4.93 1xpnA6 SER 138 HB2 0.04 0.02 -0.06 -0.04 3.95 3.91 1xpnA6 SER 138 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 1xpnA6 ALA 139 H -0.01 0.70 0.40 -0.55 8.40 8.95 1xpnA6 ALA 139 HA 0.12 0.22 0.90 -0.75 4.34 4.82 1xpnA6 ALA 139 HB3 0.15 -0.00 -0.03 -0.04 1.41 1.48 1xpnA6 GLN 140 H 0.06 0.22 0.12 -0.55 8.47 8.32 1xpnA6 GLN 140 HA 0.02 0.23 0.93 -0.75 4.36 4.79 1xpnA6 GLN 140 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 1xpnA6 GLN 140 HB3 0.02 -0.04 -0.15 -0.04 2.02 1.81 1xpnA6 GLN 140 HG2 0.02 0.02 -0.24 -0.04 2.40 2.16 1xpnA6 GLN 140 HG3 0.04 -0.03 -0.16 -0.04 2.39 2.20 1xpnA6 GLN 140 HE21 0.02 0.00 -0.16 -0.04 6.97 6.79 1xpnA6 GLN 140 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 1xpnA6 SER 141 H 0.01 0.60 0.23 -0.55 8.46 8.76 1xpnA6 SER 141 HA 0.02 0.17 0.67 -0.75 4.49 4.59 1xpnA6 SER 141 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 1xpnA6 SER 141 HB3 0.00 -0.12 0.21 -0.04 3.93 3.98 1xpnA6 ASP 142 H 0.01 0.12 0.09 -0.55 8.40 8.06 1xpnA6 ASP 142 HA 0.01 0.28 0.90 -0.75 4.63 5.07 1xpnA6 ASP 142 HB2 0.00 -0.02 0.18 -0.04 2.71 2.83 1xpnA6 ASP 142 HB3 0.00 0.06 0.15 -0.04 2.70 2.87 1xpnA6 GLY 143 H 0.01 0.26 -0.23 -0.55 8.43 7.92 1xpnA6 GLY 143 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1xpnA6 GLY 143 HA3 0.01 0.16 0.54 -0.51 4.01 4.21 1xpnA6 LYS 144 H 0.00 -0.15 -0.79 -0.55 8.42 6.93 1xpnA6 LYS 144 HA 0.00 0.22 0.81 -0.75 4.32 4.60 1xpnA6 LYS 144 HB2 -0.00 -0.16 0.03 -0.04 1.87 1.69 1xpnA6 LYS 144 HB3 -0.01 0.09 -0.07 -0.04 1.79 1.77 1xpnA6 LYS 144 HG2 -0.00 0.06 -0.09 -0.04 1.46 1.39 1xpnA6 LYS 144 HG3 -0.00 0.16 -0.14 -0.04 1.46 1.44 1xpnA6 LYS 144 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1xpnA6 LYS 144 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1xpnA6 LYS 144 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xpnA6 LYS 144 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1xpnA6 THR 145 H -0.00 0.22 0.11 -0.55 8.28 8.06 1xpnA6 THR 145 HA 0.01 0.21 0.82 -0.75 4.39 4.68 1xpnA6 THR 145 HB 0.00 0.00 0.14 -0.04 4.32 4.42 1xpnA6 THR 145 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1xpnA6 ILE 146 H -0.01 0.68 0.44 -0.55 8.25 8.81 1xpnA6 ILE 146 HA -0.04 0.18 0.80 -0.75 4.18 4.37 1xpnA6 ILE 146 HB -0.06 0.01 0.01 -0.04 1.89 1.80 1xpnA6 ILE 146 HG12 -0.01 0.12 0.02 -0.04 1.49 1.58 1xpnA6 ILE 146 HG13 -0.06 -0.10 -0.11 -0.04 1.21 0.89 1xpnA6 ILE 146 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1xpnA6 ILE 146 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1xpnA6 THR 147 H -0.08 0.18 0.11 -0.55 8.28 7.94 1xpnA6 THR 147 HA -0.15 0.20 0.87 -0.75 4.39 4.56 1xpnA6 THR 147 HB -0.10 -0.06 0.12 -0.04 4.32 4.23 1xpnA6 THR 147 HG23 -0.11 0.01 -0.25 -0.04 1.22 0.83 1xpnA6 GLU 148 H -0.45 0.65 0.30 -0.55 8.60 8.55 1xpnA6 GLU 148 HA -0.43 0.02 0.66 -0.75 4.29 3.78 1xpnA6 GLU 148 HB2 -1.94 0.12 0.20 -0.04 2.09 0.43 1xpnA6 GLU 148 HB3 -0.96 -0.06 0.06 -0.04 1.99 0.99 1xpnA6 GLU 148 HG2 -0.24 0.02 -0.09 -0.04 2.34 1.98 1xpnA6 GLU 148 HG3 -0.10 0.03 -0.01 -0.04 2.34 2.21 1xpnA6 GLY 149 H -0.34 0.21 0.32 -0.55 8.43 8.08 1xpnA6 GLY 149 HA2 -0.27 -0.01 0.30 -0.51 4.01 3.52 1xpnA6 GLY 149 HA3 -0.37 0.42 1.19 -0.51 4.01 4.73 1xpnA6 GLY 150 H -0.06 0.62 0.30 -0.55 8.43 8.75 1xpnA6 GLY 150 HA2 -0.05 0.02 0.34 -0.51 4.01 3.80 1xpnA6 GLY 150 HA3 -0.05 0.07 0.61 -0.51 4.01 4.12 1xpnA6 THR 151 H -0.02 0.68 0.21 -0.55 8.28 8.60 1xpnA6 THR 151 HA -0.00 0.25 0.96 -0.75 4.39 4.84 1xpnA6 THR 151 HB -0.00 0.07 0.02 -0.04 4.32 4.37 1xpnA6 THR 151 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 1xpnA6 VAL 152 H 0.02 0.63 0.34 -0.55 8.24 8.68 1xpnA6 VAL 152 HA 0.03 0.10 0.89 -0.75 4.13 4.40 1xpnA6 VAL 152 HB 0.02 -0.06 -0.12 -0.04 2.12 1.92 1xpnA6 VAL 152 HG13 0.03 0.04 -0.02 -0.04 0.97 0.99 1xpnA6 VAL 152 HG23 0.03 -0.01 -0.32 -0.04 0.95 0.60 1xpnA6 THR 153 H 0.08 0.16 0.09 -0.55 8.28 8.06 1xpnA6 THR 153 HA 0.12 0.50 0.95 -0.75 4.39 5.20 1xpnA6 THR 153 HB 0.29 -0.03 -0.15 -0.04 4.32 4.39 1xpnA6 THR 153 HG23 0.17 0.01 -0.29 -0.04 1.22 1.06 1xpnA6 LYS 154 H 0.10 0.63 0.21 -0.55 8.42 8.81 1xpnA6 LYS 154 HA 0.08 0.19 1.01 -0.75 4.32 4.85 1xpnA6 LYS 154 HB2 0.05 0.10 0.01 -0.04 1.87 1.99 1xpnA6 LYS 154 HB3 0.04 -0.06 0.12 -0.04 1.79 1.85 1xpnA6 LYS 154 HG2 0.06 -0.01 -0.08 -0.04 1.46 1.38 1xpnA6 LYS 154 HG3 0.03 -0.03 -0.39 -0.04 1.46 1.03 1xpnA6 LYS 154 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1xpnA6 LYS 154 HD3 0.04 -0.09 0.13 -0.04 1.68 1.72 1xpnA6 LYS 154 HE2 0.04 0.01 0.13 -0.04 2.99 3.13 1xpnA6 LYS 154 HE3 0.03 -0.02 0.13 -0.04 2.99 3.09 1xpnA6 LEU 155 H 0.04 0.21 0.13 -0.55 8.37 8.20 1xpnA6 LEU 155 HA -0.31 0.20 0.79 -0.75 4.35 4.27 1xpnA6 LEU 155 HB2 -0.12 -0.00 0.06 -0.04 1.64 1.54 1xpnA6 LEU 155 HB3 -0.07 -0.00 0.19 -0.04 1.64 1.72 1xpnA6 LEU 155 HG -0.21 -0.03 -0.27 -0.04 1.64 1.09 1xpnA6 LEU 155 HD13 -0.86 0.06 -0.10 -0.04 0.93 -0.01 1xpnA6 LEU 155 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1xpnA6 VAL 156 H -0.14 0.74 0.35 -0.55 8.24 8.64 1xpnA6 VAL 156 HA -0.03 0.15 0.94 -0.75 4.13 4.44 1xpnA6 VAL 156 HB 0.01 -0.01 0.01 -0.04 2.12 2.08 1xpnA6 VAL 156 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 1xpnA6 VAL 156 HG23 0.03 0.02 -0.30 -0.04 0.95 0.66 1xpnA6 THR 157 H -0.03 0.22 0.11 -0.55 8.28 8.04 1xpnA6 THR 157 HA -0.04 0.16 1.15 -0.75 4.39 4.91 1xpnA6 THR 157 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 1xpnA6 THR 157 HG23 -0.06 -0.00 -0.25 -0.04 1.22 0.86 1xpnA6 VAL 158 H 0.08 0.76 0.36 -0.55 8.24 8.89 1xpnA6 VAL 158 HA 0.04 0.10 0.85 -0.75 4.13 4.36 1xpnA6 VAL 158 HB 0.17 0.12 0.20 -0.04 2.12 2.56 1xpnA6 VAL 158 HG13 0.04 -0.07 -0.05 -0.04 0.97 0.85 1xpnA6 VAL 158 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 1xpnA6 SER 159 H 0.02 0.21 0.15 -0.55 8.46 8.28 1xpnA6 SER 159 HA 0.00 0.16 0.48 -0.75 4.49 4.38 1xpnA6 SER 159 HB2 -0.00 0.05 0.01 -0.04 3.95 3.96 1xpnA6 SER 159 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1xpnA6 GLY 160 H 0.02 0.18 -0.21 -0.55 8.43 7.88 1xpnA6 GLY 160 HA2 0.02 0.08 0.20 -0.51 4.01 3.79 1xpnA6 GLY 160 HA3 0.01 0.09 0.64 -0.51 4.01 4.24 1xpnA6 SER 161 H 0.00 0.19 0.07 -0.55 8.46 8.18 1xpnA6 SER 161 HA -0.00 0.12 0.26 -0.75 4.49 4.11 1xpnA6 SER 161 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 1xpnA6 SER 161 HB3 -0.02 0.17 0.05 -0.04 3.93 4.09 1xpnA6 GLN 162 H 0.00 -0.06 -0.53 -0.55 8.47 7.34 1xpnA6 GLN 162 HA -0.00 0.16 0.58 -0.75 4.36 4.34 1xpnA6 GLN 162 HB2 0.00 -0.08 -0.04 -0.04 2.15 1.99 1xpnA6 GLN 162 HB3 0.00 0.13 -0.06 -0.04 2.02 2.05 1xpnA6 GLN 162 HG2 0.00 0.02 -0.03 -0.04 2.40 2.35 1xpnA6 GLN 162 HG3 -0.00 0.05 -0.00 -0.04 2.39 2.40 1xpnA6 GLN 162 HE21 -0.00 0.14 -0.22 -0.04 6.97 6.85 1xpnA6 GLN 162 HE22 -0.00 -0.04 -0.10 -0.04 7.69 7.51 1xpnA6 PRO 163 HA 0.01 0.24 0.57 -0.51 4.44 4.74 1xpnA6 PRO 163 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.29 1xpnA6 PRO 163 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1xpnA6 PRO 163 HG2 -0.00 0.00 0.12 -0.04 2.03 2.10 1xpnA6 PRO 163 HG3 -0.00 0.07 0.14 -0.04 2.03 2.19 1xpnA6 PRO 163 HD2 -0.00 0.06 0.22 -0.04 3.68 3.92 1xpnA6 PRO 163 HD3 -0.00 0.17 0.32 -0.04 3.65 4.10 1xpnA6 GLN 164 H 0.02 0.71 0.42 -0.55 8.47 9.06 1xpnA6 GLN 164 HA 0.01 0.14 1.00 -0.75 4.36 4.75 1xpnA6 GLN 164 HB2 0.02 0.03 -0.03 -0.04 2.15 2.12 1xpnA6 GLN 164 HB3 0.03 -0.04 0.11 -0.04 2.02 2.07 1xpnA6 GLN 164 HG2 0.03 0.03 -0.32 -0.04 2.40 2.10 1xpnA6 GLN 164 HG3 0.02 0.00 0.01 -0.04 2.39 2.38 1xpnA6 GLN 164 HE21 0.02 -0.05 -0.00 -0.04 6.97 6.90 1xpnA6 GLN 164 HE22 0.02 0.23 -0.16 -0.04 7.69 7.74 1xpnA6 LYS 165 H 0.01 0.17 0.13 -0.55 8.42 8.18 1xpnA6 LYS 165 HA -0.01 0.44 1.03 -0.75 4.32 5.03 1xpnA6 LYS 165 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 1xpnA6 LYS 165 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1xpnA6 LYS 165 HG2 -0.00 -0.05 -0.19 -0.04 1.46 1.18 1xpnA6 LYS 165 HG3 -0.04 0.14 0.02 -0.04 1.46 1.54 1xpnA6 LYS 165 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1xpnA6 LYS 165 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1xpnA6 LYS 165 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1xpnA6 LYS 165 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 1xpnA6 VAL 166 H 0.00 0.49 0.21 -0.55 8.24 8.40 1xpnA6 VAL 166 HA 0.07 0.16 0.92 -0.75 4.13 4.52 1xpnA6 VAL 166 HB 0.21 -0.04 -0.08 -0.04 2.12 2.16 1xpnA6 VAL 166 HG13 0.12 0.01 -0.27 -0.04 0.97 0.79 1xpnA6 VAL 166 HG23 0.07 0.03 -0.29 -0.04 0.95 0.72 1xpnA6 LEU 167 H 0.09 0.19 0.11 -0.55 8.37 8.21 1xpnA6 LEU 167 HA 0.17 0.15 0.93 -0.75 4.35 4.84 1xpnA6 LEU 167 HB2 0.09 -0.02 0.17 -0.04 1.64 1.85 1xpnA6 LEU 167 HB3 0.22 0.06 0.01 -0.04 1.64 1.89 1xpnA6 LEU 167 HG 0.10 -0.01 -0.00 -0.04 1.64 1.68 1xpnA6 LEU 167 HD13 0.17 0.00 -0.01 -0.04 0.93 1.05 1xpnA6 LEU 167 HD23 0.17 0.00 -0.06 -0.04 0.89 0.95 1xpnA6 LEU 168 H 0.24 0.70 0.16 -0.55 8.37 8.92 1xpnA6 LEU 168 HA 0.11 0.10 0.55 -0.75 4.35 4.35 1xpnA6 LEU 168 HB2 0.47 -0.02 -0.12 -0.04 1.64 1.93 1xpnA6 LEU 168 HB3 0.30 -0.07 0.11 -0.04 1.64 1.94 1xpnA6 LEU 168 HG 0.04 -0.03 -0.19 -0.04 1.64 1.43 1xpnA6 LEU 168 HD13 0.01 0.03 -0.12 -0.04 0.93 0.81 1xpnA6 LEU 168 HD23 -0.24 -0.01 -0.17 -0.04 0.89 0.43 1xpnA6 THR 169 H -0.01 0.49 0.28 -0.55 8.28 8.49 1xpnA6 THR 169 HA -0.09 0.10 0.46 -0.75 4.39 4.11 1xpnA6 THR 169 HB -0.59 0.25 -0.05 -0.04 4.32 3.89 1xpnA6 THR 169 HG23 -0.12 0.02 -0.16 -0.04 1.22 0.92 1xpnA6 ARG 170 H -0.04 0.09 0.06 -0.55 8.46 8.02 1xpnA6 ARG 170 HA 0.02 0.27 0.67 -0.75 4.34 4.54 1xpnA6 ARG 170 HB2 0.02 0.06 0.08 -0.04 1.90 2.01 1xpnA6 ARG 170 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 1xpnA6 ARG 170 HG2 0.00 0.00 0.03 -0.04 1.67 1.66 1xpnA6 ARG 170 HG3 -0.00 -0.05 0.11 -0.04 1.67 1.68 1xpnA6 ARG 170 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 1xpnA6 ARG 170 HD3 0.01 0.04 0.05 -0.04 3.22 3.27