============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 5 0.900 33.342 -41.754 -31.160 -99.200 -91.000 HIS 6 0.900 34.379 -37.911 -34.489 -99.200 -91.000 HIS 7 0.900 39.030 -41.966 -40.466 -99.200 -91.000 HIS 8 0.900 43.578 -36.040 -39.787 -99.200 -91.000 HIS 9 0.900 35.911 -30.807 -36.269 -99.200 -91.000 HIS 10 0.900 37.821 -26.369 -40.895 -99.200 -91.000 HIS 21 0.900 36.883 -23.621 -20.975 -99.200 -91.000 PHE 23 1.000 30.551 -29.688 -26.402 -99.200 -91.000 PHE 26 1.000 22.369 -23.279 -28.468 -99.200 -91.000 TYR 43 0.840 1.684 -8.075 -15.779 -99.200 -91.000 HIS 45 0.900 -4.627 -3.771 -12.537 -99.200 -91.000 TYR 67 0.840 3.695 -10.058 -0.268 -99.200 -91.000 PHE 76 1.000 3.468 3.834 0.964 -99.200 -91.000 PHE 80 1.000 6.669 5.559 0.030 -99.200 -91.000 HIS 89 0.900 -12.355 -3.259 -2.988 -99.200 -91.000 TYR 92 0.840 -10.104 -3.700 -6.163 -99.200 -91.000 PHE 109 1.000 6.650 -0.045 1.284 -99.200 -91.000 HIS 124 0.900 -3.820 -0.447 -14.019 -99.200 -91.000 PHE 126 1.000 -8.411 9.672 -8.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2if1A4 MET 1 HA 0.02 -0.08 0.19 -0.75 4.52 3.90 2if1A4 MET 1 HB2 0.02 -0.01 0.06 -0.04 2.15 2.18 2if1A4 MET 1 HB3 0.03 -0.01 0.07 -0.04 2.03 2.08 2if1A4 MET 1 HG2 0.02 0.01 0.12 -0.04 2.63 2.74 2if1A4 MET 1 HG3 0.02 -0.00 0.07 -0.04 2.56 2.60 2if1A4 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2if1A4 ARG 2 H 0.02 0.12 -0.03 -0.55 8.46 8.01 2if1A4 ARG 2 HA 0.02 0.11 0.49 -0.75 4.34 4.21 2if1A4 ARG 2 HB2 0.01 0.03 -0.25 -0.04 1.90 1.65 2if1A4 ARG 2 HB3 0.01 -0.08 0.18 -0.04 1.80 1.87 2if1A4 ARG 2 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 2if1A4 ARG 2 HG3 0.01 0.14 0.20 -0.04 1.67 1.98 2if1A4 ARG 2 HD2 0.01 0.09 -0.07 -0.04 3.22 3.21 2if1A4 ARG 2 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.10 2if1A4 GLY 3 H 0.02 0.15 0.04 -0.55 8.43 8.10 2if1A4 GLY 3 HA2 0.03 0.06 0.58 -0.51 4.01 4.17 2if1A4 GLY 3 HA3 0.05 0.06 0.39 -0.51 4.01 4.01 2if1A4 SER 4 H 0.03 0.06 0.33 -0.55 8.46 8.34 2if1A4 SER 4 HA -0.01 0.23 0.90 -0.75 4.49 4.86 2if1A4 SER 4 HB2 0.02 0.00 -0.00 -0.04 3.95 3.93 2if1A4 SER 4 HB3 0.02 0.05 -0.09 -0.04 3.93 3.87 2if1A4 HIS 5 H 0.09 0.06 0.22 -0.55 8.41 8.24 2if1A4 HIS 5 HA -0.18 0.17 0.64 -0.75 4.63 4.51 2if1A4 HIS 5 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.34 2if1A4 HIS 5 HB3 0.06 0.02 -0.01 -0.04 3.20 3.22 2if1A4 HIS 5 HD2 -0.06 0.00 -0.01 -0.04 6.97 6.86 2if1A4 HIS 5 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2if1A4 HIS 6 H 0.06 0.05 0.02 -0.55 8.41 8.00 2if1A4 HIS 6 HA -0.12 0.16 0.62 -0.75 4.63 4.54 2if1A4 HIS 6 HB2 0.05 -0.02 -0.10 -0.04 3.26 3.15 2if1A4 HIS 6 HB3 0.06 -0.03 -0.15 -0.04 3.20 3.04 2if1A4 HIS 6 HD2 0.04 -0.04 0.02 -0.04 6.97 6.95 2if1A4 HIS 6 HE1 0.20 -0.02 -0.05 -0.04 7.75 7.83 2if1A4 HIS 7 H 0.03 0.14 0.04 -0.55 8.41 8.08 2if1A4 HIS 7 HA -0.08 0.12 0.57 -0.75 4.63 4.49 2if1A4 HIS 7 HB2 0.05 -0.05 0.18 -0.04 3.26 3.41 2if1A4 HIS 7 HB3 -0.01 0.04 0.01 -0.04 3.20 3.20 2if1A4 HIS 7 HD2 0.01 -0.00 0.00 -0.04 6.97 6.94 2if1A4 HIS 7 HE1 -0.02 0.06 -0.07 -0.04 7.75 7.68 2if1A4 HIS 8 H 0.24 0.16 0.10 -0.55 8.41 8.36 2if1A4 HIS 8 HA 0.13 0.15 0.63 -0.75 4.63 4.79 2if1A4 HIS 8 HB2 0.09 -0.07 -0.09 -0.04 3.26 3.15 2if1A4 HIS 8 HB3 0.07 0.07 -0.16 -0.04 3.20 3.14 2if1A4 HIS 8 HD2 0.07 -0.03 0.11 -0.04 6.97 7.08 2if1A4 HIS 8 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 2if1A4 HIS 9 H 0.29 0.23 0.08 -0.55 8.41 8.46 2if1A4 HIS 9 HA 0.10 0.10 0.93 -0.75 4.63 5.02 2if1A4 HIS 9 HB2 0.03 -0.03 -0.01 -0.04 3.26 3.22 2if1A4 HIS 9 HB3 0.06 0.04 0.17 -0.04 3.20 3.43 2if1A4 HIS 9 HD2 -0.07 -0.00 -0.02 -0.04 6.97 6.82 2if1A4 HIS 9 HE1 -0.05 0.00 -0.04 -0.04 7.75 7.62 2if1A4 HIS 10 H -0.05 0.14 0.06 -0.55 8.41 8.02 2if1A4 HIS 10 HA -0.07 0.00 0.36 -0.75 4.63 4.17 2if1A4 HIS 10 HB2 -0.05 -0.01 -0.32 -0.04 3.26 2.85 2if1A4 HIS 10 HB3 0.03 0.05 0.01 -0.04 3.20 3.25 2if1A4 HIS 10 HD2 0.02 0.11 -0.16 -0.04 6.97 6.90 2if1A4 HIS 10 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2if1A4 THR 11 H -0.41 0.15 0.03 -0.55 8.28 7.50 2if1A4 THR 11 HA -0.11 0.24 0.78 -0.75 4.39 4.55 2if1A4 THR 11 HB -0.12 0.03 0.23 -0.04 4.32 4.42 2if1A4 THR 11 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.04 2if1A4 ASP 12 H -0.11 0.19 -0.55 -0.55 8.40 7.39 2if1A4 ASP 12 HA -0.05 0.09 0.40 -0.75 4.63 4.31 2if1A4 ASP 12 HB2 -0.15 0.23 -0.17 -0.04 2.71 2.58 2if1A4 ASP 12 HB3 -0.14 -0.03 0.04 -0.04 2.70 2.54 2if1A4 PRO 13 HA 0.12 0.15 0.45 -0.51 4.44 4.64 2if1A4 PRO 13 HB2 0.05 0.07 -0.03 -0.04 2.28 2.34 2if1A4 PRO 13 HB3 0.09 0.11 0.12 -0.04 2.02 2.30 2if1A4 PRO 13 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 2if1A4 PRO 13 HG3 0.04 0.11 0.07 -0.04 2.03 2.20 2if1A4 PRO 13 HD2 -0.01 0.11 0.09 -0.04 3.68 3.83 2if1A4 PRO 13 HD3 0.01 0.22 0.07 -0.04 3.65 3.91 2if1A4 MET 14 H 0.02 0.12 -0.19 -0.55 8.47 7.88 2if1A4 MET 14 HA 0.02 0.12 0.31 -0.75 4.52 4.23 2if1A4 MET 14 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 2if1A4 MET 14 HB3 0.01 0.05 0.00 -0.04 2.03 2.05 2if1A4 MET 14 HG2 0.01 -0.06 0.01 -0.04 2.63 2.55 2if1A4 MET 14 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 2if1A4 MET 14 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 2if1A4 SER 15 H 0.04 0.10 -0.54 -0.55 8.46 7.51 2if1A4 SER 15 HA 0.02 0.07 0.41 -0.75 4.49 4.24 2if1A4 SER 15 HB2 0.06 0.21 0.08 -0.04 3.95 4.26 2if1A4 SER 15 HB3 0.05 -0.01 -0.02 -0.04 3.93 3.91 2if1A4 ALA 16 H 0.06 0.21 -0.45 -0.55 8.40 7.68 2if1A4 ALA 16 HA 0.03 0.16 0.87 -0.75 4.34 4.64 2if1A4 ALA 16 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2if1A4 ILE 17 H 0.02 0.24 -0.19 -0.55 8.25 7.77 2if1A4 ILE 17 HA 0.02 0.19 0.94 -0.75 4.18 4.57 2if1A4 ILE 17 HB 0.01 -0.02 0.20 -0.04 1.89 2.04 2if1A4 ILE 17 HG12 0.03 0.02 -0.11 -0.04 1.49 1.39 2if1A4 ILE 17 HG13 0.02 0.06 -0.22 -0.04 1.21 1.04 2if1A4 ILE 17 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.88 2if1A4 ILE 17 HD13 0.02 0.01 0.06 -0.04 0.88 0.92 2if1A4 GLN 18 H 0.01 0.22 -0.08 -0.55 8.47 8.08 2if1A4 GLN 18 HA 0.01 0.24 0.87 -0.75 4.36 4.72 2if1A4 GLN 18 HB2 0.00 -0.00 -0.06 -0.04 2.15 2.05 2if1A4 GLN 18 HB3 0.00 -0.05 0.09 -0.04 2.02 2.01 2if1A4 GLN 18 HG2 0.01 -0.07 -0.31 -0.04 2.40 1.98 2if1A4 GLN 18 HG3 0.00 0.02 -0.09 -0.04 2.39 2.28 2if1A4 GLN 18 HE21 0.01 -0.10 -0.17 -0.04 6.97 6.67 2if1A4 GLN 18 HE22 0.01 0.04 -0.08 -0.04 7.69 7.62 2if1A4 ASN 19 H 0.01 0.16 0.02 -0.55 8.53 8.17 2if1A4 ASN 19 HA 0.06 0.23 0.90 -0.75 4.76 5.18 2if1A4 ASN 19 HB2 -0.02 -0.02 0.16 -0.04 2.88 2.96 2if1A4 ASN 19 HB3 0.04 0.02 0.04 -0.04 2.79 2.85 2if1A4 ASN 19 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 2if1A4 ASN 19 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.65 2if1A4 LEU 20 H 0.02 0.19 -0.09 -0.55 8.37 7.94 2if1A4 LEU 20 HA -0.00 0.06 0.54 -0.75 4.35 4.19 2if1A4 LEU 20 HB2 -0.06 -0.03 0.05 -0.04 1.64 1.56 2if1A4 LEU 20 HB3 -0.10 -0.01 0.12 -0.04 1.64 1.61 2if1A4 LEU 20 HG -0.23 0.10 -0.26 -0.04 1.64 1.20 2if1A4 LEU 20 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2if1A4 LEU 20 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.55 2if1A4 HIS 21 H 0.07 0.19 0.27 -0.55 8.41 8.40 2if1A4 HIS 21 HA -0.06 0.15 0.87 -0.75 4.63 4.84 2if1A4 HIS 21 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 2if1A4 HIS 21 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.12 2if1A4 HIS 21 HD2 -0.03 -0.03 -0.62 -0.04 6.97 6.25 2if1A4 HIS 21 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2if1A4 SER 22 H -0.03 0.08 0.07 -0.55 8.46 8.04 2if1A4 SER 22 HA 0.02 -0.04 0.39 -0.75 4.49 4.12 2if1A4 SER 22 HB2 0.01 0.20 0.06 -0.04 3.95 4.18 2if1A4 SER 22 HB3 0.01 0.05 -0.04 -0.04 3.93 3.91 2if1A4 PHE 23 H 0.12 0.10 0.08 -0.55 8.34 8.09 2if1A4 PHE 23 HA -0.06 0.14 0.67 -0.75 4.62 4.61 2if1A4 PHE 23 HB2 -0.06 -0.03 0.08 -0.04 3.15 3.10 2if1A4 PHE 23 HB3 -0.07 0.04 -0.06 -0.04 3.06 2.92 2if1A4 PHE 23 HD2 -0.07 -0.03 -0.03 -0.04 7.28 7.11 2if1A4 PHE 23 HE2 -0.06 0.00 -0.03 -0.04 7.38 7.26 2if1A4 PHE 23 HZ -0.06 -0.00 -0.03 -0.04 7.32 7.19 2if1A4 ASP 24 H 0.01 0.12 0.11 -0.55 8.40 8.10 2if1A4 ASP 24 HA -0.36 -0.00 0.32 -0.75 4.63 3.83 2if1A4 ASP 24 HB2 -0.00 -0.05 -0.31 -0.04 2.71 2.31 2if1A4 ASP 24 HB3 -0.08 0.11 0.28 -0.04 2.70 2.97 2if1A4 PRO 25 HA -0.01 0.12 0.28 -0.51 4.44 4.32 2if1A4 PRO 25 HB2 0.24 0.01 -0.05 -0.04 2.28 2.44 2if1A4 PRO 25 HB3 0.07 0.06 0.06 -0.04 2.02 2.16 2if1A4 PRO 25 HG2 0.10 0.02 0.06 -0.04 2.03 2.16 2if1A4 PRO 25 HG3 -0.02 0.22 0.03 -0.04 2.03 2.22 2if1A4 PRO 25 HD2 -0.33 0.06 0.14 -0.04 3.68 3.51 2if1A4 PRO 25 HD3 -0.15 0.02 0.13 -0.04 3.65 3.62 2if1A4 PHE 26 H -0.68 0.05 -0.43 -0.55 8.34 6.72 2if1A4 PHE 26 HA 0.01 0.27 0.81 -0.75 4.62 4.96 2if1A4 PHE 26 HB2 0.01 0.01 0.16 -0.04 3.15 3.30 2if1A4 PHE 26 HB3 0.01 0.04 -0.02 -0.04 3.06 3.05 2if1A4 PHE 26 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.22 2if1A4 PHE 26 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2if1A4 PHE 26 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2if1A4 ALA 27 H -0.05 0.41 -0.44 -0.55 8.40 7.76 2if1A4 ALA 27 HA -0.05 0.02 0.52 -0.75 4.34 4.08 2if1A4 ALA 27 HB3 -0.05 0.04 0.17 -0.04 1.41 1.53 2if1A4 ASP 28 H 0.07 0.47 -0.12 -0.55 8.40 8.27 2if1A4 ASP 28 HA 0.03 0.02 0.43 -0.75 4.63 4.35 2if1A4 ASP 28 HB2 0.03 -0.02 0.03 -0.04 2.71 2.71 2if1A4 ASP 28 HB3 0.03 0.21 0.06 -0.04 2.70 2.96 2if1A4 ALA 29 H 0.04 0.18 0.15 -0.55 8.40 8.22 2if1A4 ALA 29 HA 0.04 0.20 0.81 -0.75 4.34 4.64 2if1A4 ALA 29 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2if1A4 SER 30 H 0.03 0.26 0.18 -0.55 8.46 8.39 2if1A4 SER 30 HA 0.02 0.08 0.45 -0.75 4.49 4.28 2if1A4 SER 30 HB2 0.02 0.02 -0.41 -0.04 3.95 3.54 2if1A4 SER 30 HB3 0.02 0.10 0.02 -0.04 3.93 4.03 2if1A4 LYS 31 H 0.01 0.11 0.12 -0.55 8.42 8.11 2if1A4 LYS 31 HA 0.01 0.07 0.39 -0.75 4.32 4.04 2if1A4 LYS 31 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2if1A4 LYS 31 HB3 0.01 0.05 -0.12 -0.04 1.79 1.69 2if1A4 LYS 31 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2if1A4 LYS 31 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 2if1A4 LYS 31 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2if1A4 LYS 31 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 2if1A4 LYS 31 HE2 0.01 0.02 0.00 -0.04 2.99 2.97 2if1A4 LYS 31 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2if1A4 GLY 32 H 0.01 0.12 0.11 -0.55 8.43 8.13 2if1A4 GLY 32 HA2 0.01 0.11 0.48 -0.51 4.01 4.10 2if1A4 GLY 32 HA3 0.01 0.02 0.42 -0.51 4.01 3.95 2if1A4 ASP 33 H 0.01 0.59 -0.01 -0.55 8.40 8.44 2if1A4 ASP 33 HA 0.01 0.06 0.59 -0.75 4.63 4.54 2if1A4 ASP 33 HB2 0.01 -0.01 -0.38 -0.04 2.71 2.29 2if1A4 ASP 33 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 2if1A4 ASP 34 H 0.01 0.13 0.02 -0.55 8.40 8.01 2if1A4 ASP 34 HA 0.01 0.12 0.42 -0.75 4.63 4.43 2if1A4 ASP 34 HB2 0.01 0.01 0.11 -0.04 2.71 2.79 2if1A4 ASP 34 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 2if1A4 LEU 35 H 0.01 0.02 -0.09 -0.55 8.37 7.76 2if1A4 LEU 35 HA 0.01 -0.02 0.48 -0.75 4.35 4.07 2if1A4 LEU 35 HB2 0.01 -0.02 0.13 -0.04 1.64 1.72 2if1A4 LEU 35 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 2if1A4 LEU 35 HG 0.02 -0.05 0.02 -0.04 1.64 1.59 2if1A4 LEU 35 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2if1A4 LEU 35 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 2if1A4 LEU 36 H 0.01 0.05 0.28 -0.55 8.37 8.16 2if1A4 LEU 36 HA 0.00 0.23 0.64 -0.75 4.35 4.48 2if1A4 LEU 36 HB2 0.01 -0.11 0.11 -0.04 1.64 1.61 2if1A4 LEU 36 HB3 0.00 0.06 -0.06 -0.04 1.64 1.60 2if1A4 LEU 36 HG 0.01 0.02 0.01 -0.04 1.64 1.63 2if1A4 LEU 36 HD13 0.01 0.03 -0.15 -0.04 0.93 0.78 2if1A4 LEU 36 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2if1A4 PRO 37 HA -0.01 0.04 0.34 -0.51 4.44 4.30 2if1A4 PRO 37 HB2 -0.00 0.06 0.20 -0.04 2.28 2.49 2if1A4 PRO 37 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2if1A4 PRO 37 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 2if1A4 PRO 37 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2if1A4 PRO 37 HD2 0.00 0.11 0.10 -0.04 3.68 3.85 2if1A4 PRO 37 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2if1A4 ALA 38 H -0.02 0.35 0.39 -0.55 8.40 8.58 2if1A4 ALA 38 HA -0.05 -0.10 0.34 -0.75 4.34 3.77 2if1A4 ALA 38 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 2if1A4 GLY 39 H -0.02 0.05 -0.05 -0.55 8.43 7.87 2if1A4 GLY 39 HA2 -0.00 0.28 0.64 -0.51 4.01 4.42 2if1A4 GLY 39 HA3 0.00 0.00 0.25 -0.51 4.01 3.75 2if1A4 THR 40 H 0.00 -0.00 0.13 -0.55 8.28 7.86 2if1A4 THR 40 HA 0.05 0.30 0.76 -0.75 4.39 4.74 2if1A4 THR 40 HB 0.15 0.05 -0.11 -0.04 4.32 4.37 2if1A4 THR 40 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 2if1A4 GLU 41 H -0.09 -0.11 -0.00 -0.55 8.60 7.86 2if1A4 GLU 41 HA -0.80 0.09 0.28 -0.75 4.29 3.11 2if1A4 GLU 41 HB2 -0.13 -0.15 0.11 -0.04 2.09 1.88 2if1A4 GLU 41 HB3 -0.24 0.08 -0.09 -0.04 1.99 1.70 2if1A4 GLU 41 HG2 -0.14 0.05 0.07 -0.04 2.34 2.28 2if1A4 GLU 41 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.27 2if1A4 ASP 42 H -0.18 -0.02 -0.96 -0.55 8.40 6.69 2if1A4 ASP 42 HA -0.16 0.02 0.35 -0.75 4.63 4.09 2if1A4 ASP 42 HB2 -0.06 0.01 -0.06 -0.04 2.71 2.56 2if1A4 ASP 42 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 2if1A4 TYR 43 H -0.25 0.33 0.44 -0.55 8.29 8.26 2if1A4 TYR 43 HA 0.04 0.03 0.71 -0.75 4.56 4.59 2if1A4 TYR 43 HB2 0.10 -0.09 0.02 -0.04 3.06 3.05 2if1A4 TYR 43 HB3 0.04 0.13 0.11 -0.04 2.98 3.21 2if1A4 TYR 43 HD2 0.06 -0.08 -0.18 -0.04 7.15 6.90 2if1A4 TYR 43 HE2 0.03 -0.09 -0.16 -0.04 6.85 6.59 2if1A4 ILE 44 H 0.18 0.83 0.33 -0.55 8.25 9.03 2if1A4 ILE 44 HA 0.10 0.30 1.11 -0.75 4.18 4.93 2if1A4 ILE 44 HB 0.08 -0.11 0.10 -0.04 1.89 1.91 2if1A4 ILE 44 HG12 0.10 -0.06 -0.12 -0.04 1.49 1.37 2if1A4 ILE 44 HG13 0.09 -0.11 -0.11 -0.04 1.21 1.04 2if1A4 ILE 44 HG23 0.05 0.02 -0.20 -0.04 0.93 0.77 2if1A4 ILE 44 HD13 0.06 0.06 -0.32 -0.04 0.88 0.64 2if1A4 HIS 45 H 0.17 0.27 0.13 -0.55 8.41 8.43 2if1A4 HIS 45 HA 0.12 0.15 0.63 -0.75 4.63 4.78 2if1A4 HIS 45 HB2 -0.08 0.05 0.13 -0.04 3.26 3.32 2if1A4 HIS 45 HB3 -0.20 -0.01 -0.03 -0.04 3.20 2.91 2if1A4 HIS 45 HD2 -0.51 -0.04 -0.11 -0.04 6.97 6.27 2if1A4 HIS 45 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 2if1A4 ILE 46 H 0.05 0.59 0.47 -0.55 8.25 8.80 2if1A4 ILE 46 HA -0.03 0.23 0.90 -0.75 4.18 4.53 2if1A4 ILE 46 HB 0.01 -0.47 0.45 -0.04 1.89 1.83 2if1A4 ILE 46 HG12 -0.01 0.34 -0.09 -0.04 1.49 1.69 2if1A4 ILE 46 HG13 -0.02 -0.08 0.01 -0.04 1.21 1.08 2if1A4 ILE 46 HG23 -0.04 0.03 0.01 -0.04 0.93 0.89 2if1A4 ILE 46 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 2if1A4 ARG 47 H 0.03 -0.24 0.16 -0.55 8.46 7.85 2if1A4 ARG 47 HA 0.04 0.27 0.52 -0.75 4.34 4.42 2if1A4 ARG 47 HB2 -0.09 -0.02 -0.37 -0.04 1.90 1.37 2if1A4 ARG 47 HB3 -0.15 0.07 0.33 -0.04 1.80 2.01 2if1A4 ARG 47 HG2 -0.05 -0.01 -0.04 -0.04 1.67 1.52 2if1A4 ARG 47 HG3 0.02 -0.01 0.11 -0.04 1.67 1.74 2if1A4 ARG 47 HD2 0.02 0.01 0.00 -0.04 3.22 3.22 2if1A4 ARG 47 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.05 2if1A4 ILE 48 H -0.00 0.18 0.27 -0.55 8.25 8.15 2if1A4 ILE 48 HA -0.16 0.18 0.77 -0.75 4.18 4.21 2if1A4 ILE 48 HB -0.09 -0.16 0.18 -0.04 1.89 1.77 2if1A4 ILE 48 HG12 -0.18 0.03 -0.04 -0.04 1.49 1.26 2if1A4 ILE 48 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.04 2if1A4 ILE 48 HG23 -1.08 -0.01 -0.23 -0.04 0.93 -0.42 2if1A4 ILE 48 HD13 -0.03 -0.06 0.03 -0.04 0.88 0.78 2if1A4 GLN 49 H -0.26 -0.01 -0.09 -0.55 8.47 7.56 2if1A4 GLN 49 HA -0.20 0.19 0.81 -0.75 4.36 4.40 2if1A4 GLN 49 HB2 -0.05 0.04 -0.02 -0.04 2.15 2.08 2if1A4 GLN 49 HB3 -0.06 0.09 -0.18 -0.04 2.02 1.83 2if1A4 GLN 49 HG2 -0.11 -0.07 0.25 -0.04 2.40 2.43 2if1A4 GLN 49 HG3 -0.06 -0.01 0.09 -0.04 2.39 2.36 2if1A4 GLN 49 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2if1A4 GLN 49 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 2if1A4 GLN 50 H -0.32 0.26 0.00 -0.55 8.47 7.87 2if1A4 GLN 50 HA -0.11 0.24 0.57 -0.75 4.36 4.30 2if1A4 GLN 50 HB2 -0.42 -0.01 -0.08 -0.04 2.15 1.60 2if1A4 GLN 50 HB3 0.18 0.05 -0.12 -0.04 2.02 2.09 2if1A4 GLN 50 HG2 0.03 -0.31 -0.52 -0.04 2.40 1.55 2if1A4 GLN 50 HG3 -0.09 -0.02 -0.40 -0.04 2.39 1.84 2if1A4 GLN 50 HE21 0.02 -0.07 -0.12 -0.04 6.97 6.76 2if1A4 GLN 50 HE22 0.15 0.10 -0.11 -0.04 7.69 7.79 2if1A4 ARG 51 H -0.02 0.37 0.02 -0.55 8.46 8.29 2if1A4 ARG 51 HA 0.02 0.20 0.58 -0.75 4.34 4.39 2if1A4 ARG 51 HB2 -0.00 0.03 0.22 -0.04 1.90 2.11 2if1A4 ARG 51 HB3 0.01 0.05 0.04 -0.04 1.80 1.85 2if1A4 ARG 51 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 2if1A4 ARG 51 HG3 0.00 -0.00 -0.07 -0.04 1.67 1.56 2if1A4 ARG 51 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 2if1A4 ARG 51 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 2if1A4 ASN 52 H 0.02 0.06 0.09 -0.55 8.53 8.15 2if1A4 ASN 52 HA 0.03 0.30 0.67 -0.75 4.76 5.00 2if1A4 ASN 52 HB2 0.02 -0.12 0.17 -0.04 2.88 2.91 2if1A4 ASN 52 HB3 0.02 0.11 0.17 -0.04 2.79 3.05 2if1A4 ASN 52 HD21 0.01 -0.13 0.13 -0.04 7.03 7.00 2if1A4 ASN 52 HD22 0.01 0.09 0.04 -0.04 7.74 7.84 2if1A4 GLY 53 H 0.06 0.31 -0.97 -0.55 8.43 7.29 2if1A4 GLY 53 HA2 0.13 0.04 0.13 -0.51 4.01 3.80 2if1A4 GLY 53 HA3 0.06 0.14 0.29 -0.51 4.01 3.99 2if1A4 ARG 54 H 0.04 -0.24 -0.66 -0.55 8.46 7.04 2if1A4 ARG 54 HA 0.04 0.15 0.56 -0.75 4.34 4.34 2if1A4 ARG 54 HB2 0.02 0.01 0.06 -0.04 1.90 1.96 2if1A4 ARG 54 HB3 0.03 0.21 -0.30 -0.04 1.80 1.69 2if1A4 ARG 54 HG2 0.02 -0.16 -0.02 -0.04 1.67 1.46 2if1A4 ARG 54 HG3 0.01 -0.00 -0.21 -0.04 1.67 1.43 2if1A4 ARG 54 HD2 0.02 0.09 -0.02 -0.04 3.22 3.27 2if1A4 ARG 54 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 2if1A4 LYS 55 H 0.01 0.01 -0.01 -0.55 8.42 7.89 2if1A4 LYS 55 HA -0.01 0.19 0.53 -0.75 4.32 4.28 2if1A4 LYS 55 HB2 0.00 0.01 0.20 -0.04 1.87 2.04 2if1A4 LYS 55 HB3 -0.01 -0.12 0.32 -0.04 1.79 1.95 2if1A4 LYS 55 HG2 -0.01 0.02 0.08 -0.04 1.46 1.52 2if1A4 LYS 55 HG3 -0.01 0.10 0.07 -0.04 1.46 1.58 2if1A4 LYS 55 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2if1A4 LYS 55 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2if1A4 LYS 55 HE2 -0.01 0.01 0.03 -0.04 2.99 2.99 2if1A4 LYS 55 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2if1A4 THR 56 H -0.03 0.73 0.24 -0.55 8.28 8.67 2if1A4 THR 56 HA -0.15 0.16 0.28 -0.75 4.39 3.93 2if1A4 THR 56 HB -0.10 -0.14 -0.42 -0.04 4.32 3.63 2if1A4 THR 56 HG23 -0.31 -0.01 -0.26 -0.04 1.22 0.60 2if1A4 LEU 57 H -0.17 -0.09 -0.01 -0.55 8.37 7.56 2if1A4 LEU 57 HA -0.09 0.34 0.83 -0.75 4.35 4.69 2if1A4 LEU 57 HB2 -0.07 0.06 0.09 -0.04 1.64 1.68 2if1A4 LEU 57 HB3 -0.06 -0.04 0.14 -0.04 1.64 1.63 2if1A4 LEU 57 HG -0.05 0.11 0.00 -0.04 1.64 1.67 2if1A4 LEU 57 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2if1A4 LEU 57 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.65 2if1A4 THR 58 H -0.12 0.29 -0.14 -0.55 8.28 7.76 2if1A4 THR 58 HA -0.12 0.02 0.51 -0.75 4.39 4.05 2if1A4 THR 58 HB -0.16 0.06 0.05 -0.04 4.32 4.23 2if1A4 THR 58 HG23 -0.10 0.01 -0.33 -0.04 1.22 0.76 2if1A4 THR 59 H -0.10 0.63 0.36 -0.55 8.28 8.62 2if1A4 THR 59 HA -0.08 0.36 1.06 -0.75 4.39 4.97 2if1A4 THR 59 HB -0.06 -0.01 -0.08 -0.04 4.32 4.13 2if1A4 THR 59 HG23 -0.02 -0.04 -0.15 -0.04 1.22 0.96 2if1A4 VAL 60 H -0.05 0.19 0.17 -0.55 8.24 8.01 2if1A4 VAL 60 HA -0.04 0.30 1.05 -0.75 4.13 4.69 2if1A4 VAL 60 HB -0.02 -0.19 0.20 -0.04 2.12 2.08 2if1A4 VAL 60 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 2if1A4 VAL 60 HG23 -0.06 0.05 -0.25 -0.04 0.95 0.64 2if1A4 GLN 61 H -0.04 1.19 0.37 -0.55 8.47 9.45 2if1A4 GLN 61 HA 0.00 0.19 0.96 -0.75 4.36 4.75 2if1A4 GLN 61 HB2 -0.06 -0.02 0.02 -0.04 2.15 2.05 2if1A4 GLN 61 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 2if1A4 GLN 61 HG2 -0.29 -0.11 -0.15 -0.04 2.40 1.81 2if1A4 GLN 61 HG3 -0.16 0.18 0.00 -0.04 2.39 2.37 2if1A4 GLN 61 HE21 -0.25 0.04 -0.03 -0.04 6.97 6.69 2if1A4 GLN 61 HE22 -0.52 0.01 -0.07 -0.04 7.69 7.07 2if1A4 GLY 62 H -0.00 0.37 0.19 -0.55 8.43 8.44 2if1A4 GLY 62 HA2 -0.00 0.05 0.39 -0.51 4.01 3.94 2if1A4 GLY 62 HA3 0.02 0.21 0.96 -0.51 4.01 4.69 2if1A4 ILE 63 H -0.04 0.07 -0.33 -0.55 8.25 7.40 2if1A4 ILE 63 HA -0.21 0.06 0.36 -0.75 4.18 3.64 2if1A4 ILE 63 HB -0.10 0.03 -0.03 -0.04 1.89 1.75 2if1A4 ILE 63 HG12 0.02 0.02 -0.21 -0.04 1.49 1.27 2if1A4 ILE 63 HG13 0.08 -0.05 -0.11 -0.04 1.21 1.09 2if1A4 ILE 63 HG23 -0.50 -0.05 -0.13 -0.04 0.93 0.22 2if1A4 ILE 63 HD13 0.14 0.01 -0.21 -0.04 0.88 0.77 2if1A4 ALA 64 H -1.16 0.13 0.15 -0.55 8.40 6.97 2if1A4 ALA 64 HA -0.20 0.19 0.68 -0.75 4.34 4.26 2if1A4 ALA 64 HB3 -0.17 0.02 0.12 -0.04 1.41 1.33 2if1A4 ASP 65 H -0.09 0.25 0.18 -0.55 8.40 8.19 2if1A4 ASP 65 HA -0.04 0.07 0.31 -0.75 4.63 4.21 2if1A4 ASP 65 HB2 -0.03 0.05 0.12 -0.04 2.71 2.82 2if1A4 ASP 65 HB3 -0.01 0.02 0.00 -0.04 2.70 2.67 2if1A4 ASP 66 H -0.00 -0.01 -0.48 -0.55 8.40 7.36 2if1A4 ASP 66 HA 0.06 0.07 0.39 -0.75 4.63 4.40 2if1A4 ASP 66 HB2 0.09 -0.05 0.02 -0.04 2.71 2.73 2if1A4 ASP 66 HB3 0.12 0.03 -0.07 -0.04 2.70 2.74 2if1A4 TYR 67 H 0.21 0.34 -0.44 -0.55 8.29 7.85 2if1A4 TYR 67 HA 0.02 0.03 0.27 -0.75 4.56 4.13 2if1A4 TYR 67 HB2 0.04 0.10 -0.06 -0.04 3.06 3.10 2if1A4 TYR 67 HB3 0.04 -0.08 -0.12 -0.04 2.98 2.78 2if1A4 TYR 67 HD2 0.03 -0.10 -0.06 -0.04 7.15 6.98 2if1A4 TYR 67 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2if1A4 ASP 68 H 0.07 0.17 0.04 -0.55 8.40 8.13 2if1A4 ASP 68 HA 0.07 0.18 0.52 -0.75 4.63 4.65 2if1A4 ASP 68 HB2 0.05 0.01 0.14 -0.04 2.71 2.86 2if1A4 ASP 68 HB3 0.05 -0.09 0.13 -0.04 2.70 2.74 2if1A4 LYS 69 H 0.09 0.71 0.20 -0.55 8.42 8.86 2if1A4 LYS 69 HA 0.10 0.01 0.21 -0.75 4.32 3.89 2if1A4 LYS 69 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 2if1A4 LYS 69 HB3 0.05 -0.04 0.02 -0.04 1.79 1.78 2if1A4 LYS 69 HG2 0.06 -0.06 -0.01 -0.04 1.46 1.41 2if1A4 LYS 69 HG3 0.07 0.32 0.11 -0.04 1.46 1.92 2if1A4 LYS 69 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 2if1A4 LYS 69 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 2if1A4 LYS 69 HE2 0.04 -0.04 0.06 -0.04 2.99 3.01 2if1A4 LYS 69 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 2if1A4 LYS 70 H 0.06 0.11 -0.44 -0.55 8.42 7.60 2if1A4 LYS 70 HA 0.05 0.09 0.44 -0.75 4.32 4.15 2if1A4 LYS 70 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 2if1A4 LYS 70 HB3 0.04 0.06 -0.00 -0.04 1.79 1.85 2if1A4 LYS 70 HG2 0.03 0.05 0.02 -0.04 1.46 1.53 2if1A4 LYS 70 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2if1A4 LYS 70 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 2if1A4 LYS 70 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 2if1A4 LYS 70 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 2if1A4 LYS 70 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 2if1A4 LYS 71 H 0.07 0.15 -0.07 -0.55 8.42 8.01 2if1A4 LYS 71 HA 0.10 0.07 0.52 -0.75 4.32 4.26 2if1A4 LYS 71 HB2 0.05 -0.04 0.08 -0.04 1.87 1.92 2if1A4 LYS 71 HB3 0.06 0.05 0.03 -0.04 1.79 1.89 2if1A4 LYS 71 HG2 0.10 -0.02 0.15 -0.04 1.46 1.65 2if1A4 LYS 71 HG3 0.06 0.00 0.03 -0.04 1.46 1.51 2if1A4 LYS 71 HD2 0.02 0.02 0.00 -0.04 1.69 1.68 2if1A4 LYS 71 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 2if1A4 LYS 71 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2if1A4 LYS 71 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2if1A4 LEU 72 H 0.13 0.21 -0.82 -0.55 8.37 7.34 2if1A4 LEU 72 HA 0.30 0.14 0.51 -0.75 4.35 4.55 2if1A4 LEU 72 HB2 0.17 0.07 -0.49 -0.04 1.64 1.34 2if1A4 LEU 72 HB3 0.14 -0.01 -0.02 -0.04 1.64 1.71 2if1A4 LEU 72 HG 0.27 0.01 -0.17 -0.04 1.64 1.72 2if1A4 LEU 72 HD13 0.19 -0.01 -0.21 -0.04 0.93 0.86 2if1A4 LEU 72 HD23 0.28 -0.01 -0.28 -0.04 0.89 0.85 2if1A4 VAL 73 H 0.11 0.46 0.04 -0.55 8.24 8.31 2if1A4 VAL 73 HA 0.00 0.11 0.63 -0.75 4.13 4.12 2if1A4 VAL 73 HB 0.00 0.05 -0.00 -0.04 2.12 2.13 2if1A4 VAL 73 HG13 -0.04 -0.05 -0.37 -0.04 0.97 0.47 2if1A4 VAL 73 HG23 0.04 0.04 0.08 -0.04 0.95 1.06 2if1A4 LYS 74 H 0.09 0.35 0.08 -0.55 8.42 8.38 2if1A4 LYS 74 HA 0.06 0.03 0.39 -0.75 4.32 4.05 2if1A4 LYS 74 HB2 0.06 0.06 0.26 -0.04 1.87 2.20 2if1A4 LYS 74 HB3 0.08 0.03 0.13 -0.04 1.79 1.99 2if1A4 LYS 74 HG2 0.05 0.00 -0.12 -0.04 1.46 1.36 2if1A4 LYS 74 HG3 0.05 -0.04 0.07 -0.04 1.46 1.49 2if1A4 LYS 74 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2if1A4 LYS 74 HD3 0.04 0.00 0.05 -0.04 1.68 1.73 2if1A4 LYS 74 HE2 0.04 0.01 -0.09 -0.04 2.99 2.91 2if1A4 LYS 74 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2if1A4 ALA 75 H 0.19 0.14 -0.65 -0.55 8.40 7.53 2if1A4 ALA 75 HA 0.14 0.08 0.32 -0.75 4.34 4.12 2if1A4 ALA 75 HB3 0.44 0.08 -0.05 -0.04 1.41 1.84 2if1A4 PHE 76 H 0.08 0.24 -0.59 -0.55 8.34 7.51 2if1A4 PHE 76 HA -0.25 0.07 0.41 -0.75 4.62 4.10 2if1A4 PHE 76 HB2 -0.59 0.12 0.15 -0.04 3.15 2.78 2if1A4 PHE 76 HB3 -0.18 -0.01 0.06 -0.04 3.06 2.89 2if1A4 PHE 76 HD2 -0.93 0.01 -0.18 -0.04 7.28 6.14 2if1A4 PHE 76 HE2 -0.44 0.01 -0.11 -0.04 7.38 6.79 2if1A4 PHE 76 HZ -0.84 -0.11 -0.19 -0.04 7.32 6.13 2if1A4 LYS 77 H 0.15 0.54 -0.02 -0.55 8.42 8.53 2if1A4 LYS 77 HA 0.11 -0.13 0.35 -0.75 4.32 3.90 2if1A4 LYS 77 HB2 0.06 0.10 0.07 -0.04 1.87 2.06 2if1A4 LYS 77 HB3 0.05 0.07 0.11 -0.04 1.79 1.98 2if1A4 LYS 77 HG2 0.06 0.12 0.25 -0.04 1.46 1.85 2if1A4 LYS 77 HG3 0.12 -0.21 -0.08 -0.04 1.46 1.25 2if1A4 LYS 77 HD2 0.06 0.05 -0.21 -0.04 1.69 1.55 2if1A4 LYS 77 HD3 0.06 0.06 0.02 -0.04 1.68 1.77 2if1A4 LYS 77 HE2 0.03 0.04 0.03 -0.04 2.99 3.06 2if1A4 LYS 77 HE3 0.03 -0.15 0.10 -0.04 2.99 2.93 2if1A4 LYS 78 H 0.03 0.21 -0.86 -0.55 8.42 7.25 2if1A4 LYS 78 HA -0.01 0.12 0.69 -0.75 4.32 4.37 2if1A4 LYS 78 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 2if1A4 LYS 78 HB3 0.01 0.08 0.00 -0.04 1.79 1.85 2if1A4 LYS 78 HG2 -0.02 0.01 0.13 -0.04 1.46 1.54 2if1A4 LYS 78 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2if1A4 LYS 78 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 2if1A4 LYS 78 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2if1A4 LYS 78 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2if1A4 LYS 78 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2if1A4 LYS 79 H -0.13 0.29 -0.07 -0.55 8.42 7.95 2if1A4 LYS 79 HA -0.26 0.16 0.85 -0.75 4.32 4.31 2if1A4 LYS 79 HB2 -0.15 0.19 0.12 -0.04 1.87 1.99 2if1A4 LYS 79 HB3 -1.06 -0.08 0.05 -0.04 1.79 0.66 2if1A4 LYS 79 HG2 -0.45 -0.00 0.11 -0.04 1.46 1.07 2if1A4 LYS 79 HG3 -0.17 0.01 0.02 -0.04 1.46 1.27 2if1A4 LYS 79 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 2if1A4 LYS 79 HD3 -0.67 -0.05 -0.06 -0.04 1.68 0.86 2if1A4 LYS 79 HE2 -0.20 0.02 -0.01 -0.04 2.99 2.76 2if1A4 LYS 79 HE3 -0.11 -0.03 -0.07 -0.04 2.99 2.74 2if1A4 PHE 80 H -0.20 0.70 0.22 -0.55 8.34 8.51 2if1A4 PHE 80 HA -0.17 0.24 0.90 -0.75 4.62 4.82 2if1A4 PHE 80 HB2 -0.51 -0.11 -0.07 -0.04 3.15 2.41 2if1A4 PHE 80 HB3 -0.24 -0.02 0.04 -0.04 3.06 2.80 2if1A4 PHE 80 HD2 -0.99 0.05 0.03 -0.04 7.28 6.33 2if1A4 PHE 80 HE2 -0.44 -0.01 -0.01 -0.04 7.38 6.87 2if1A4 PHE 80 HZ 0.10 -0.03 -0.02 -0.04 7.32 7.32 2if1A4 ALA 81 H -0.01 0.09 -0.11 -0.55 8.40 7.82 2if1A4 ALA 81 HA 0.02 0.37 0.42 -0.75 4.34 4.39 2if1A4 ALA 81 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 2if1A4 CYS 82 H 0.12 -0.07 -0.26 -0.55 8.50 7.74 2if1A4 CYS 82 HA 0.07 0.24 0.72 -0.75 4.58 4.87 2if1A4 CYS 82 HB2 0.35 -0.07 -0.11 -0.04 2.97 3.09 2if1A4 CYS 82 HB3 0.12 0.01 0.13 -0.04 2.97 3.19 2if1A4 ASN 83 H 0.06 0.14 0.13 -0.55 8.53 8.31 2if1A4 ASN 83 HA 0.04 0.21 0.96 -0.75 4.76 5.22 2if1A4 ASN 83 HB2 0.02 0.09 -0.03 -0.04 2.88 2.92 2if1A4 ASN 83 HB3 0.01 -0.05 0.10 -0.04 2.79 2.80 2if1A4 ASN 83 HD21 -0.00 -0.01 -0.17 -0.04 7.03 6.81 2if1A4 ASN 83 HD22 0.01 0.03 -0.07 -0.04 7.74 7.66 2if1A4 GLY 84 H 0.02 0.22 0.06 -0.55 8.43 8.19 2if1A4 GLY 84 HA2 -0.15 0.19 0.93 -0.51 4.01 4.47 2if1A4 GLY 84 HA3 -0.09 -0.04 0.29 -0.51 4.01 3.67 2if1A4 THR 85 H -0.08 0.84 0.26 -0.55 8.28 8.76 2if1A4 THR 85 HA -0.01 0.16 0.96 -0.75 4.39 4.74 2if1A4 THR 85 HB -0.01 -0.01 0.05 -0.04 4.32 4.31 2if1A4 THR 85 HG23 -0.02 -0.04 -0.29 -0.04 1.22 0.83 2if1A4 VAL 86 H -0.00 0.21 0.17 -0.55 8.24 8.07 2if1A4 VAL 86 HA -0.00 0.10 0.99 -0.75 4.13 4.47 2if1A4 VAL 86 HB 0.02 -0.02 -0.00 -0.04 2.12 2.08 2if1A4 VAL 86 HG13 0.01 -0.00 0.10 -0.04 0.97 1.04 2if1A4 VAL 86 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 2if1A4 ILE 87 H 0.01 0.61 0.39 -0.55 8.25 8.71 2if1A4 ILE 87 HA 0.01 0.18 0.89 -0.75 4.18 4.51 2if1A4 ILE 87 HB 0.03 -0.05 0.02 -0.04 1.89 1.85 2if1A4 ILE 87 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 2if1A4 ILE 87 HG13 0.06 -0.01 -0.00 -0.04 1.21 1.21 2if1A4 ILE 87 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 2if1A4 ILE 87 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.81 2if1A4 GLU 88 H 0.01 0.24 0.08 -0.55 8.60 8.38 2if1A4 GLU 88 HA 0.03 0.01 1.10 -0.75 4.29 4.68 2if1A4 GLU 88 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 2if1A4 GLU 88 HB3 -0.02 0.05 0.25 -0.04 1.99 2.24 2if1A4 GLU 88 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 2if1A4 GLU 88 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2if1A4 HIS 89 H 0.12 0.19 -0.10 -0.55 8.41 8.07 2if1A4 HIS 89 HA -0.11 0.17 0.39 -0.75 4.63 4.32 2if1A4 HIS 89 HB2 -0.02 0.10 0.03 -0.04 3.26 3.33 2if1A4 HIS 89 HB3 -0.23 -0.23 -0.01 -0.04 3.20 2.68 2if1A4 HIS 89 HD2 -0.09 0.02 -0.02 -0.04 6.97 6.83 2if1A4 HIS 89 HE1 -0.43 0.07 -0.01 -0.04 7.75 7.33 2if1A4 PRO 90 HA -0.11 0.18 0.52 -0.51 4.44 4.52 2if1A4 PRO 90 HB2 -0.16 0.07 0.00 -0.04 2.28 2.16 2if1A4 PRO 90 HB3 -0.16 0.07 0.11 -0.04 2.02 2.00 2if1A4 PRO 90 HG2 -0.40 0.04 0.07 -0.04 2.03 1.69 2if1A4 PRO 90 HG3 -0.30 0.08 0.09 -0.04 2.03 1.86 2if1A4 PRO 90 HD2 -1.62 0.03 0.23 -0.04 3.68 2.28 2if1A4 PRO 90 HD3 -0.48 0.20 0.23 -0.04 3.65 3.57 2if1A4 GLU 91 H -0.39 0.06 -0.05 -0.55 8.60 7.67 2if1A4 GLU 91 HA -0.07 0.18 0.52 -0.75 4.29 4.17 2if1A4 GLU 91 HB2 -0.24 -0.08 0.07 -0.04 2.09 1.80 2if1A4 GLU 91 HB3 -0.15 0.06 -0.07 -0.04 1.99 1.78 2if1A4 GLU 91 HG2 -0.08 -0.00 -0.03 -0.04 2.34 2.18 2if1A4 GLU 91 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.28 2if1A4 TYR 92 H -0.12 -0.19 -0.45 -0.55 8.29 6.98 2if1A4 TYR 92 HA -0.00 0.26 0.86 -0.75 4.56 4.92 2if1A4 TYR 92 HB2 0.02 -0.07 -0.16 -0.04 3.06 2.81 2if1A4 TYR 92 HB3 -0.02 0.05 -0.05 -0.04 2.98 2.92 2if1A4 TYR 92 HD2 -0.10 0.14 -0.39 -0.04 7.15 6.75 2if1A4 TYR 92 HE2 -0.32 0.03 -0.11 -0.04 6.85 6.41 2if1A4 GLY 93 H 0.11 -0.11 -0.13 -0.55 8.43 7.75 2if1A4 GLY 93 HA2 0.02 0.11 0.36 -0.51 4.01 3.98 2if1A4 GLY 93 HA3 0.03 0.19 0.71 -0.51 4.01 4.43 2if1A4 GLU 94 H 0.03 -0.00 0.10 -0.55 8.60 8.19 2if1A4 GLU 94 HA 0.02 -0.00 0.55 -0.75 4.29 4.10 2if1A4 GLU 94 HB2 -0.00 0.06 -0.40 -0.04 2.09 1.70 2if1A4 GLU 94 HB3 -0.02 0.10 0.24 -0.04 1.99 2.27 2if1A4 GLU 94 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 2if1A4 GLU 94 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 2if1A4 VAL 95 H 0.05 0.75 0.48 -0.55 8.24 8.96 2if1A4 VAL 95 HA 0.01 0.36 0.92 -0.75 4.13 4.67 2if1A4 VAL 95 HB 0.04 -0.05 -0.16 -0.04 2.12 1.91 2if1A4 VAL 95 HG13 0.14 0.04 -0.34 -0.04 0.97 0.77 2if1A4 VAL 95 HG23 0.15 -0.10 -0.13 -0.04 0.95 0.83 2if1A4 ILE 96 H -0.01 0.36 0.28 -0.55 8.25 8.33 2if1A4 ILE 96 HA -0.02 0.04 0.94 -0.75 4.18 4.39 2if1A4 ILE 96 HB -0.02 -0.01 0.14 -0.04 1.89 1.96 2if1A4 ILE 96 HG12 0.01 -0.03 -0.11 -0.04 1.49 1.32 2if1A4 ILE 96 HG13 0.04 -0.01 -0.13 -0.04 1.21 1.07 2if1A4 ILE 96 HG23 -0.12 0.03 -0.24 -0.04 0.93 0.55 2if1A4 ILE 96 HD13 0.00 0.03 -0.23 -0.04 0.88 0.63 2if1A4 GLN 97 H -0.04 0.56 0.33 -0.55 8.47 8.78 2if1A4 GLN 97 HA -0.08 0.17 0.80 -0.75 4.36 4.50 2if1A4 GLN 97 HB2 -0.02 -0.07 0.00 -0.04 2.15 2.03 2if1A4 GLN 97 HB3 -0.04 -0.02 0.00 -0.04 2.02 1.92 2if1A4 GLN 97 HG2 -0.05 0.14 -0.11 -0.04 2.40 2.35 2if1A4 GLN 97 HG3 -0.01 -0.06 -0.12 -0.04 2.39 2.16 2if1A4 GLN 97 HE21 0.04 -0.03 -0.07 -0.04 6.97 6.88 2if1A4 GLN 97 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.61 2if1A4 LEU 98 H -0.15 1.01 0.26 -0.55 8.37 8.94 2if1A4 LEU 98 HA -0.21 0.17 0.89 -0.75 4.35 4.44 2if1A4 LEU 98 HB2 -0.30 0.25 0.13 -0.04 1.64 1.68 2if1A4 LEU 98 HB3 -0.27 -0.02 -0.00 -0.04 1.64 1.30 2if1A4 LEU 98 HG -1.01 -0.04 -0.06 -0.04 1.64 0.48 2if1A4 LEU 98 HD13 -0.51 -0.04 -0.23 -0.04 0.93 0.11 2if1A4 LEU 98 HD23 -1.32 -0.01 -0.10 -0.04 0.89 -0.59 2if1A4 GLN 99 H -0.08 0.13 0.25 -0.55 8.47 8.22 2if1A4 GLN 99 HA -0.05 0.25 1.03 -0.75 4.36 4.84 2if1A4 GLN 99 HB2 -0.01 -0.06 0.29 -0.04 2.15 2.33 2if1A4 GLN 99 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 2if1A4 GLN 99 HG2 -0.03 0.08 -0.00 -0.04 2.40 2.41 2if1A4 GLN 99 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.34 2if1A4 GLN 99 HE21 -0.03 0.24 0.25 -0.04 6.97 7.38 2if1A4 GLN 99 HE22 -0.02 -0.13 0.07 -0.04 7.69 7.57 2if1A4 GLY 100 H -0.04 0.68 0.13 -0.55 8.43 8.66 2if1A4 GLY 100 HA2 -0.03 0.01 0.38 -0.51 4.01 3.87 2if1A4 GLY 100 HA3 -0.01 0.17 0.40 -0.51 4.01 4.07 2if1A4 ASP 101 H -0.01 0.23 0.10 -0.55 8.40 8.17 2if1A4 ASP 101 HA -0.06 -0.09 0.47 -0.75 4.63 4.20 2if1A4 ASP 101 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 2if1A4 ASP 101 HB3 0.03 0.02 0.10 -0.04 2.70 2.80 2if1A4 GLN 102 H -0.06 0.19 0.26 -0.55 8.47 8.32 2if1A4 GLN 102 HA -0.01 0.27 0.88 -0.75 4.36 4.74 2if1A4 GLN 102 HB2 -0.10 0.14 -0.03 -0.04 2.15 2.12 2if1A4 GLN 102 HB3 -0.08 -0.10 0.04 -0.04 2.02 1.84 2if1A4 GLN 102 HG2 0.16 0.04 -0.08 -0.04 2.40 2.48 2if1A4 GLN 102 HG3 0.09 -0.05 -0.03 -0.04 2.39 2.35 2if1A4 GLN 102 HE21 0.04 0.04 -0.11 -0.04 6.97 6.90 2if1A4 GLN 102 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 2if1A4 ARG 103 H -0.03 0.08 0.02 -0.55 8.46 7.98 2if1A4 ARG 103 HA -0.03 0.12 0.31 -0.75 4.34 3.99 2if1A4 ARG 103 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 2if1A4 ARG 103 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 2if1A4 ARG 103 HG2 0.01 0.15 -0.41 -0.04 1.67 1.37 2if1A4 ARG 103 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.58 2if1A4 ARG 103 HD2 0.01 -0.18 -0.06 -0.04 3.22 2.95 2if1A4 ARG 103 HD3 0.02 0.07 -0.13 -0.04 3.22 3.14 2if1A4 LYS 104 H 0.00 0.02 -0.68 -0.55 8.42 7.21 2if1A4 LYS 104 HA 0.01 0.20 0.71 -0.75 4.32 4.48 2if1A4 LYS 104 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.78 2if1A4 LYS 104 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 2if1A4 LYS 104 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 2if1A4 LYS 104 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 2if1A4 LYS 104 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 2if1A4 LYS 104 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2if1A4 LYS 104 HE2 0.04 -0.04 -0.20 -0.04 2.99 2.75 2if1A4 LYS 104 HE3 0.06 0.01 -0.19 -0.04 2.99 2.83 2if1A4 ASN 105 H -0.00 0.06 -0.11 -0.55 8.53 7.93 2if1A4 ASN 105 HA 0.10 0.21 0.71 -0.75 4.76 5.02 2if1A4 ASN 105 HB2 -0.13 -0.06 0.16 -0.04 2.88 2.81 2if1A4 ASN 105 HB3 -0.78 0.04 0.00 -0.04 2.79 2.01 2if1A4 ASN 105 HD21 0.01 -0.03 0.10 -0.04 7.03 7.07 2if1A4 ASN 105 HD22 0.06 0.06 -0.00 -0.04 7.74 7.81 2if1A4 ILE 106 H -0.00 1.00 0.12 -0.55 8.25 8.82 2if1A4 ILE 106 HA 0.28 0.08 0.41 -0.75 4.18 4.19 2if1A4 ILE 106 HB -0.15 -0.02 -0.06 -0.04 1.89 1.62 2if1A4 ILE 106 HG12 -0.10 0.10 -0.19 -0.04 1.49 1.25 2if1A4 ILE 106 HG13 0.06 -0.02 -0.28 -0.04 1.21 0.93 2if1A4 ILE 106 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.81 2if1A4 ILE 106 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.63 2if1A4 CYS 107 H 0.05 0.24 -0.29 -0.55 8.50 7.95 2if1A4 CYS 107 HA 0.07 0.04 0.25 -0.75 4.58 4.19 2if1A4 CYS 107 HB2 0.02 0.04 -0.05 -0.04 2.97 2.95 2if1A4 CYS 107 HB3 0.01 0.01 0.04 -0.04 2.97 2.99 2if1A4 GLN 108 H 0.13 0.10 -0.81 -0.55 8.47 7.34 2if1A4 GLN 108 HA 0.10 0.08 0.36 -0.75 4.36 4.15 2if1A4 GLN 108 HB2 0.23 0.15 0.14 -0.04 2.15 2.63 2if1A4 GLN 108 HB3 0.23 0.01 -0.04 -0.04 2.02 2.18 2if1A4 GLN 108 HG2 0.08 -0.05 -0.00 -0.04 2.40 2.39 2if1A4 GLN 108 HG3 0.12 0.06 0.08 -0.04 2.39 2.60 2if1A4 GLN 108 HE21 0.04 0.00 -0.00 -0.04 6.97 6.97 2if1A4 GLN 108 HE22 0.06 -0.00 0.00 -0.04 7.69 7.71 2if1A4 PHE 109 H 0.42 0.43 -0.11 -0.55 8.34 8.53 2if1A4 PHE 109 HA 0.26 0.07 0.43 -0.75 4.62 4.63 2if1A4 PHE 109 HB2 0.56 0.06 0.11 -0.04 3.15 3.84 2if1A4 PHE 109 HB3 0.36 0.05 0.18 -0.04 3.06 3.61 2if1A4 PHE 109 HD2 0.28 -0.00 -0.09 -0.04 7.28 7.43 2if1A4 PHE 109 HE2 0.16 0.07 -0.13 -0.04 7.38 7.44 2if1A4 PHE 109 HZ 0.18 0.06 -0.06 -0.04 7.32 7.46 2if1A4 LEU 110 H 0.27 0.81 -0.05 -0.55 8.37 8.85 2if1A4 LEU 110 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 2if1A4 LEU 110 HB2 0.11 0.16 0.02 -0.04 1.64 1.88 2if1A4 LEU 110 HB3 0.07 -0.08 -0.08 -0.04 1.64 1.51 2if1A4 LEU 110 HG 0.14 -0.06 -0.02 -0.04 1.64 1.67 2if1A4 LEU 110 HD13 0.25 0.03 -0.09 -0.04 0.93 1.08 2if1A4 LEU 110 HD23 0.08 0.01 -0.14 -0.04 0.89 0.79 2if1A4 VAL 111 H 0.06 0.30 -0.70 -0.55 8.24 7.35 2if1A4 VAL 111 HA -0.01 0.15 0.64 -0.75 4.13 4.15 2if1A4 VAL 111 HB 0.03 0.13 0.05 -0.04 2.12 2.28 2if1A4 VAL 111 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 2if1A4 VAL 111 HG23 0.02 0.03 -0.20 -0.04 0.95 0.76 2if1A4 GLU 112 H -0.00 0.30 -0.04 -0.55 8.60 8.32 2if1A4 GLU 112 HA -0.03 0.06 0.54 -0.75 4.29 4.11 2if1A4 GLU 112 HB2 0.03 -0.07 0.22 -0.04 2.09 2.23 2if1A4 GLU 112 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.90 2if1A4 GLU 112 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 2if1A4 GLU 112 HG3 0.11 -0.11 -0.19 -0.04 2.34 2.10 2if1A4 ILE 113 H -0.29 0.65 0.05 -0.55 8.25 8.11 2if1A4 ILE 113 HA -0.17 0.15 0.68 -0.75 4.18 4.10 2if1A4 ILE 113 HB -0.27 -0.00 0.04 -0.04 1.89 1.61 2if1A4 ILE 113 HG12 -0.53 0.14 0.03 -0.04 1.49 1.09 2if1A4 ILE 113 HG13 -0.26 0.01 -0.42 -0.04 1.21 0.50 2if1A4 ILE 113 HG23 -0.96 0.01 -0.05 -0.04 0.93 -0.10 2if1A4 ILE 113 HD13 -0.43 -0.02 -0.09 -0.04 0.88 0.29 2if1A4 GLY 114 H -0.14 0.03 -0.38 -0.55 8.43 7.39 2if1A4 GLY 114 HA2 -0.06 0.07 0.23 -0.51 4.01 3.74 2if1A4 GLY 114 HA3 -0.09 0.13 0.72 -0.51 4.01 4.26 2if1A4 LEU 115 H -0.11 0.07 0.12 -0.55 8.37 7.90 2if1A4 LEU 115 HA -0.21 0.07 0.53 -0.75 4.35 3.98 2if1A4 LEU 115 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.63 2if1A4 LEU 115 HB3 0.13 -0.13 0.14 -0.04 1.64 1.73 2if1A4 LEU 115 HG 0.54 -0.02 -0.08 -0.04 1.64 2.04 2if1A4 LEU 115 HD13 -0.19 0.00 -0.09 -0.04 0.93 0.61 2if1A4 LEU 115 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.02 2if1A4 ALA 116 H 0.07 -0.01 0.11 -0.55 8.40 8.01 2if1A4 ALA 116 HA 0.14 0.20 0.58 -0.75 4.34 4.50 2if1A4 ALA 116 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.41 2if1A4 LYS 117 H 0.07 0.14 0.07 -0.55 8.42 8.15 2if1A4 LYS 117 HA 0.03 0.31 0.90 -0.75 4.32 4.81 2if1A4 LYS 117 HB2 0.08 0.10 0.06 -0.04 1.87 2.06 2if1A4 LYS 117 HB3 0.05 -0.22 0.01 -0.04 1.79 1.59 2if1A4 LYS 117 HG2 0.04 0.19 -0.11 -0.04 1.46 1.54 2if1A4 LYS 117 HG3 0.05 0.07 -0.03 -0.04 1.46 1.51 2if1A4 LYS 117 HD2 0.03 0.06 0.02 -0.04 1.69 1.75 2if1A4 LYS 117 HD3 0.03 -0.18 0.06 -0.04 1.68 1.55 2if1A4 LYS 117 HE2 0.01 -0.22 0.15 -0.04 2.99 2.90 2if1A4 LYS 117 HE3 0.01 0.16 0.05 -0.04 2.99 3.17 2if1A4 ASP 118 H 0.01 0.28 0.13 -0.55 8.40 8.27 2if1A4 ASP 118 HA -0.00 0.10 0.36 -0.75 4.63 4.33 2if1A4 ASP 118 HB2 -0.01 0.05 0.07 -0.04 2.71 2.77 2if1A4 ASP 118 HB3 0.00 0.07 0.12 -0.04 2.70 2.85 2if1A4 ASP 119 H 0.02 0.04 -0.31 -0.55 8.40 7.60 2if1A4 ASP 119 HA -0.07 0.16 0.52 -0.75 4.63 4.49 2if1A4 ASP 119 HB2 0.03 -0.05 0.04 -0.04 2.71 2.70 2if1A4 ASP 119 HB3 0.09 0.09 -0.09 -0.04 2.70 2.75 2if1A4 GLN 120 H 0.05 0.03 -0.37 -0.55 8.47 7.63 2if1A4 GLN 120 HA 0.27 0.20 0.56 -0.75 4.36 4.63 2if1A4 GLN 120 HB2 0.10 -0.17 0.17 -0.04 2.15 2.21 2if1A4 GLN 120 HB3 0.16 -0.14 0.19 -0.04 2.02 2.18 2if1A4 GLN 120 HG2 0.26 0.29 -0.01 -0.04 2.40 2.90 2if1A4 GLN 120 HG3 0.13 -0.17 0.00 -0.04 2.39 2.31 2if1A4 GLN 120 HE21 0.08 0.01 -0.01 -0.04 6.97 7.02 2if1A4 GLN 120 HE22 0.08 -0.09 -0.01 -0.04 7.69 7.63 2if1A4 LEU 121 H -0.04 0.21 -0.52 -0.55 8.37 7.48 2if1A4 LEU 121 HA -0.01 -0.05 0.34 -0.75 4.35 3.87 2if1A4 LEU 121 HB2 -0.07 0.21 0.17 -0.04 1.64 1.91 2if1A4 LEU 121 HB3 -0.05 -0.10 0.07 -0.04 1.64 1.51 2if1A4 LEU 121 HG -0.00 0.07 0.00 -0.04 1.64 1.67 2if1A4 LEU 121 HD13 -0.01 0.02 0.08 -0.04 0.93 0.97 2if1A4 LEU 121 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 2if1A4 LYS 122 H -0.01 0.41 0.36 -0.55 8.42 8.63 2if1A4 LYS 122 HA -0.19 0.18 0.91 -0.75 4.32 4.47 2if1A4 LYS 122 HB2 0.07 0.10 -0.38 -0.04 1.87 1.62 2if1A4 LYS 122 HB3 -0.15 -0.18 0.02 -0.04 1.79 1.44 2if1A4 LYS 122 HG2 -0.04 0.10 -0.27 -0.04 1.46 1.21 2if1A4 LYS 122 HG3 0.36 -0.03 -0.11 -0.04 1.46 1.63 2if1A4 LYS 122 HD2 0.25 -0.05 -0.06 -0.04 1.69 1.79 2if1A4 LYS 122 HD3 -0.15 -0.01 -0.02 -0.04 1.68 1.45 2if1A4 LYS 122 HE2 -0.26 0.12 -0.07 -0.04 2.99 2.74 2if1A4 LYS 122 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 2if1A4 VAL 123 H -0.22 0.31 -0.03 -0.55 8.24 7.75 2if1A4 VAL 123 HA -0.06 -0.02 0.90 -0.75 4.13 4.20 2if1A4 VAL 123 HB -0.06 0.05 0.08 -0.04 2.12 2.15 2if1A4 VAL 123 HG13 -0.12 0.01 0.09 -0.04 0.97 0.91 2if1A4 VAL 123 HG23 -0.03 -0.05 -0.08 -0.04 0.95 0.74 2if1A4 HIS 124 H 0.06 -0.07 0.19 -0.55 8.41 8.05 2if1A4 HIS 124 HA -0.03 0.29 0.92 -0.75 4.63 5.06 2if1A4 HIS 124 HB2 -0.01 -0.06 0.17 -0.04 3.26 3.32 2if1A4 HIS 124 HB3 0.02 0.09 0.04 -0.04 3.20 3.30 2if1A4 HIS 124 HD2 -0.48 0.01 -0.20 -0.04 6.97 6.25 2if1A4 HIS 124 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.65 2if1A4 GLY 125 H 0.02 0.26 -0.06 -0.55 8.43 8.11 2if1A4 GLY 125 HA2 0.13 -0.14 0.50 -0.51 4.01 3.99 2if1A4 GLY 125 HA3 0.11 0.08 0.31 -0.51 4.01 3.99 2if1A4 PHE 126 H 0.35 -0.03 0.22 -0.55 8.34 8.32 2if1A4 PHE 126 HA 0.03 0.15 0.18 -0.75 4.62 4.23 2if1A4 PHE 126 HB2 0.02 0.08 0.09 -0.04 3.15 3.30 2if1A4 PHE 126 HB3 0.01 0.14 0.17 -0.04 3.06 3.34 2if1A4 PHE 126 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 2if1A4 PHE 126 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 2if1A4 PHE 126 HZ 0.00 0.03 -0.10 -0.04 7.32 7.22