============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 5 0.840 31.760 37.105 -4.554 -99.200 -91.000 TYR 6 0.840 32.805 32.329 -10.955 -99.200 -91.000 TRP 10 1.040 30.171 38.797 -13.972 -99.200 -91.000 TRP6 10 1.020 30.612 40.858 -15.144 -99.200 -91.000 HIS 32 0.900 30.851 26.103 8.491 -99.200 -91.000 TYR 34 0.840 28.245 29.495 -1.388 -99.200 -91.000 TRP 37 1.040 30.008 21.364 -9.496 -99.200 -91.000 TRP6 37 1.020 30.459 20.865 -7.217 -99.200 -91.000 TRP 52 1.040 26.689 27.754 4.051 -99.200 -91.000 TRP6 52 1.020 25.093 28.115 2.315 -99.200 -91.000 PHE 56 1.000 23.190 19.336 10.308 -99.200 -91.000 TYR 59 0.840 28.887 22.500 13.083 -99.200 -91.000 TYR 74 0.840 26.337 17.964 -9.075 -99.200 -91.000 PHE 75 1.000 26.017 24.240 -0.145 -99.200 -91.000 PHE 82 1.000 42.104 32.055 1.151 -99.200 -91.000 PHE 87 1.000 33.930 22.351 -7.440 -99.200 -91.000 HIS 89 0.900 30.454 16.321 -9.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4yA1 ARG 5 HA -0.07 -0.11 0.19 -0.75 4.34 3.59 1s4yA1 ARG 5 HB2 -0.03 -0.01 -0.03 -0.04 1.90 1.79 1s4yA1 ARG 5 HB3 -0.02 -0.03 -0.08 -0.04 1.80 1.63 1s4yA1 ARG 5 HG2 -0.01 0.02 -0.38 -0.04 1.67 1.27 1s4yA1 ARG 5 HG3 -0.10 0.02 -0.21 -0.04 1.67 1.34 1s4yA1 ARG 5 HD2 0.01 0.08 -0.55 -0.04 3.22 2.72 1s4yA1 ARG 5 HD3 0.01 0.13 -0.39 -0.04 3.22 2.94 1s4yA1 GLU 6 H -0.26 0.12 0.16 -0.55 8.60 8.07 1s4yA1 GLU 6 HA -0.11 0.29 0.94 -0.75 4.29 4.65 1s4yA1 GLU 6 HB2 -0.52 -0.07 0.07 -0.04 2.09 1.53 1s4yA1 GLU 6 HB3 -0.18 0.00 0.01 -0.04 1.99 1.79 1s4yA1 GLU 6 HG2 -0.02 0.04 0.10 -0.04 2.34 2.42 1s4yA1 GLU 6 HG3 -0.06 0.01 -0.28 -0.04 2.34 1.97 1s4yA1 CYS 7 H -0.05 0.64 0.29 -0.55 8.50 8.83 1s4yA1 CYS 7 HA -0.13 -0.03 0.93 -0.75 4.58 4.60 1s4yA1 CYS 7 HB2 0.09 -0.05 -0.17 -0.04 2.97 2.80 1s4yA1 CYS 7 HB3 0.07 0.20 -0.11 -0.04 2.97 3.09 1s4yA1 ILE 8 H 0.16 0.05 0.09 -0.55 8.25 8.00 1s4yA1 ILE 8 HA 0.20 0.17 0.78 -0.75 4.18 4.57 1s4yA1 ILE 8 HB 0.08 0.02 -0.03 -0.04 1.89 1.91 1s4yA1 ILE 8 HG12 0.27 -0.15 0.02 -0.04 1.49 1.59 1s4yA1 ILE 8 HG13 0.08 0.06 -0.01 -0.04 1.21 1.30 1s4yA1 ILE 8 HG23 0.07 0.02 -0.10 -0.04 0.93 0.88 1s4yA1 ILE 8 HD13 0.12 0.01 0.04 -0.04 0.88 1.01 1s4yA1 TYR 9 H 0.22 0.64 0.18 -0.55 8.29 8.77 1s4yA1 TYR 9 HA 0.06 0.36 0.59 -0.75 4.56 4.82 1s4yA1 TYR 9 HB2 0.06 -0.07 -0.53 -0.04 3.06 2.48 1s4yA1 TYR 9 HB3 0.05 -0.15 -0.49 -0.04 2.98 2.36 1s4yA1 TYR 9 HD2 0.05 -0.11 -0.29 -0.04 7.15 6.75 1s4yA1 TYR 9 HE2 0.06 0.10 -0.15 -0.04 6.85 6.82 1s4yA1 TYR 10 H -0.54 0.74 0.32 -0.55 8.29 8.25 1s4yA1 TYR 10 HA -0.17 0.33 0.77 -0.75 4.56 4.73 1s4yA1 TYR 10 HB2 -0.08 0.07 -0.11 -0.04 3.06 2.90 1s4yA1 TYR 10 HB3 -0.12 -0.15 0.00 -0.04 2.98 2.67 1s4yA1 TYR 10 HD2 -0.02 -0.05 -0.22 -0.04 7.15 6.82 1s4yA1 TYR 10 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 1s4yA1 ASN 11 H -0.80 0.71 0.18 -0.55 8.53 8.07 1s4yA1 ASN 11 HA -0.10 0.13 0.71 -0.75 4.76 4.74 1s4yA1 ASN 11 HB2 -0.15 0.08 -0.04 -0.04 2.88 2.72 1s4yA1 ASN 11 HB3 0.08 0.09 0.13 -0.04 2.79 3.05 1s4yA1 ASN 11 HD21 0.15 0.02 -0.21 -0.04 7.03 6.95 1s4yA1 ASN 11 HD22 0.25 0.07 -0.14 -0.04 7.74 7.87 1s4yA1 ALA 12 H 0.10 0.66 0.17 -0.55 8.40 8.78 1s4yA1 ALA 12 HA 0.17 0.06 0.52 -0.75 4.34 4.34 1s4yA1 ALA 12 HB3 0.29 0.04 0.17 -0.04 1.41 1.87 1s4yA1 ASN 13 H 0.09 0.13 -0.22 -0.55 8.53 7.98 1s4yA1 ASN 13 HA -0.06 0.16 0.58 -0.75 4.76 4.68 1s4yA1 ASN 13 HB2 0.05 0.03 0.03 -0.04 2.88 2.95 1s4yA1 ASN 13 HB3 0.05 0.04 0.08 -0.04 2.79 2.92 1s4yA1 ASN 13 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1s4yA1 ASN 13 HD22 0.03 0.03 -0.00 -0.04 7.74 7.77 1s4yA1 TRP 14 H 0.23 0.45 -0.63 -0.55 7.97 7.47 1s4yA1 TRP 14 HA 0.02 -0.02 0.07 -0.75 4.62 3.94 1s4yA1 TRP 14 HB2 0.01 0.20 -0.35 -0.04 3.23 3.04 1s4yA1 TRP 14 HB3 -0.06 0.23 -0.08 -0.04 3.23 3.28 1s4yA1 TRP 14 HD1 -0.11 0.25 0.13 -0.04 7.22 7.45 1s4yA1 TRP 14 HE1 -0.01 0.01 0.05 -0.04 10.20 10.21 1s4yA1 TRP 14 HE3 0.01 0.18 -0.23 -0.04 7.59 7.52 1s4yA1 TRP 14 HZ2 0.01 0.00 0.02 -0.04 7.44 7.43 1s4yA1 TRP 14 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 1s4yA1 TRP 14 HH2 0.01 -0.00 0.01 -0.04 7.19 7.16 1s4yA1 GLU 15 H -1.03 0.15 -0.15 -0.55 8.60 7.01 1s4yA1 GLU 15 HA -0.49 0.12 0.45 -0.75 4.29 3.61 1s4yA1 GLU 15 HB2 -0.54 -0.07 0.10 -0.04 2.09 1.54 1s4yA1 GLU 15 HB3 -0.41 0.05 -0.04 -0.04 1.99 1.54 1s4yA1 GLU 15 HG2 -2.31 0.01 0.05 -0.04 2.34 0.04 1s4yA1 GLU 15 HG3 -1.24 0.03 0.06 -0.04 2.34 1.15 1s4yA1 LEU 16 H -0.19 0.13 -0.08 -0.55 8.37 7.68 1s4yA1 LEU 16 HA -0.07 0.08 0.36 -0.75 4.35 3.96 1s4yA1 LEU 16 HB2 -0.08 -0.04 0.12 -0.04 1.64 1.60 1s4yA1 LEU 16 HB3 -0.03 0.06 -0.14 -0.04 1.64 1.50 1s4yA1 LEU 16 HG -0.07 -0.03 0.02 -0.04 1.64 1.53 1s4yA1 LEU 16 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1s4yA1 LEU 16 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1s4yA1 GLU 17 H 0.00 0.37 -0.15 -0.55 8.60 8.27 1s4yA1 GLU 17 HA 0.04 0.11 0.54 -0.75 4.29 4.23 1s4yA1 GLU 17 HB2 0.09 0.07 -0.08 -0.04 2.09 2.13 1s4yA1 GLU 17 HB3 0.11 -0.01 -0.08 -0.04 1.99 1.96 1s4yA1 GLU 17 HG2 0.06 0.03 0.00 -0.04 2.34 2.39 1s4yA1 GLU 17 HG3 0.05 -0.04 -0.06 -0.04 2.34 2.25 1s4yA1 ARG 18 H 0.06 0.19 -0.59 -0.55 8.46 7.56 1s4yA1 ARG 18 HA 0.12 0.07 0.34 -0.75 4.34 4.12 1s4yA1 ARG 18 HB2 0.05 0.18 -0.12 -0.04 1.90 1.98 1s4yA1 ARG 18 HB3 0.07 -0.10 0.22 -0.04 1.80 1.95 1s4yA1 ARG 18 HG2 0.04 -0.06 0.03 -0.04 1.67 1.64 1s4yA1 ARG 18 HG3 0.02 0.15 -0.14 -0.04 1.67 1.67 1s4yA1 ARG 18 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.15 1s4yA1 ARG 18 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 1s4yA1 THR 19 H 0.23 0.22 -0.05 -0.55 8.28 8.14 1s4yA1 THR 19 HA 0.11 0.18 0.77 -0.75 4.39 4.69 1s4yA1 THR 19 HB 0.13 -0.11 0.14 -0.04 4.32 4.43 1s4yA1 THR 19 HG23 0.16 -0.00 -0.23 -0.04 1.22 1.10 1s4yA1 ASN 20 H 0.07 0.11 0.10 -0.55 8.53 8.26 1s4yA1 ASN 20 HA -0.09 0.11 0.66 -0.75 4.76 4.68 1s4yA1 ASN 20 HB2 0.02 0.03 -0.01 -0.04 2.88 2.88 1s4yA1 ASN 20 HB3 -0.08 -0.03 0.14 -0.04 2.79 2.78 1s4yA1 ASN 20 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1s4yA1 ASN 20 HD22 -0.06 0.00 0.04 -0.04 7.74 7.69 1s4yA1 GLN 21 H -0.44 0.12 0.17 -0.55 8.47 7.78 1s4yA1 GLN 21 HA -0.24 0.20 0.55 -0.75 4.36 4.12 1s4yA1 GLN 21 HB2 -1.87 0.01 0.10 -0.04 2.15 0.35 1s4yA1 GLN 21 HB3 -0.66 -0.02 0.14 -0.04 2.02 1.44 1s4yA1 GLN 21 HG2 -0.38 -0.02 -0.20 -0.04 2.40 1.77 1s4yA1 GLN 21 HG3 -0.40 0.07 0.03 -0.04 2.39 2.05 1s4yA1 GLN 21 HE21 0.21 0.00 0.02 -0.04 6.97 7.16 1s4yA1 GLN 21 HE22 0.21 -0.01 -0.00 -0.04 7.69 7.84 1s4yA1 SER 22 H -0.10 0.11 0.02 -0.55 8.46 7.94 1s4yA1 SER 22 HA 0.05 0.34 0.83 -0.75 4.49 4.95 1s4yA1 SER 22 HB2 -0.05 -0.08 -0.01 -0.04 3.95 3.76 1s4yA1 SER 22 HB3 0.05 0.04 0.00 -0.04 3.93 3.99 1s4yA1 GLY 23 H 0.16 0.56 0.31 -0.55 8.43 8.91 1s4yA1 GLY 23 HA2 0.07 -0.00 0.27 -0.51 4.01 3.83 1s4yA1 GLY 23 HA3 0.08 0.13 0.83 -0.51 4.01 4.54 1s4yA1 LEU 24 H 0.07 0.21 0.22 -0.55 8.37 8.32 1s4yA1 LEU 24 HA 0.18 0.28 1.02 -0.75 4.35 5.08 1s4yA1 LEU 24 HB2 0.08 -0.03 -0.06 -0.04 1.64 1.60 1s4yA1 LEU 24 HB3 0.16 0.01 0.01 -0.04 1.64 1.78 1s4yA1 LEU 24 HG 0.08 -0.05 -0.09 -0.04 1.64 1.55 1s4yA1 LEU 24 HD13 0.15 0.00 -0.06 -0.04 0.93 0.98 1s4yA1 LEU 24 HD23 0.22 0.05 -0.19 -0.04 0.89 0.93 1s4yA1 GLU 25 H 0.11 0.58 0.22 -0.55 8.60 8.97 1s4yA1 GLU 25 HA -0.01 0.12 0.58 -0.75 4.29 4.23 1s4yA1 GLU 25 HB2 0.11 0.06 -0.11 -0.04 2.09 2.10 1s4yA1 GLU 25 HB3 0.14 -0.07 0.02 -0.04 1.99 2.04 1s4yA1 GLU 25 HG2 0.06 0.06 -0.33 -0.04 2.34 2.09 1s4yA1 GLU 25 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1s4yA1 ARG 26 H 0.00 0.16 0.08 -0.55 8.46 8.15 1s4yA1 ARG 26 HA -0.00 0.15 0.89 -0.75 4.34 4.63 1s4yA1 CYS 27 H -0.01 0.74 0.25 -0.55 8.50 8.93 1s4yA1 CYS 27 HA 0.03 0.06 0.70 -0.75 4.58 4.62 1s4yA1 CYS 27 HB2 0.01 0.06 -0.05 -0.04 2.97 2.95 1s4yA1 CYS 27 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.92 1s4yA1 GLU 28 H 0.01 0.18 0.18 -0.55 8.60 8.42 1s4yA1 GLU 28 HA -0.00 0.22 0.86 -0.75 4.29 4.62 1s4yA1 GLU 28 HB2 -0.00 -0.01 -0.09 -0.04 2.09 1.95 1s4yA1 GLU 28 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 1s4yA1 GLU 28 HG2 0.00 0.05 -0.18 -0.04 2.34 2.17 1s4yA1 GLU 28 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1s4yA1 GLY 29 H -0.01 0.32 0.16 -0.55 8.43 8.36 1s4yA1 GLY 29 HA2 -0.01 0.08 0.76 -0.51 4.01 4.33 1s4yA1 GLY 29 HA3 -0.01 0.13 0.17 -0.51 4.01 3.79 1s4yA1 GLU 30 H -0.01 0.11 0.14 -0.55 8.60 8.30 1s4yA1 GLU 30 HA -0.01 0.10 0.68 -0.75 4.29 4.31 1s4yA1 GLU 30 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.05 1s4yA1 GLU 30 HB3 -0.00 0.02 0.15 -0.04 1.99 2.11 1s4yA1 GLU 30 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 1s4yA1 GLU 30 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.33 1s4yA1 GLN 31 H -0.00 0.15 0.15 -0.55 8.47 8.22 1s4yA1 GLN 31 HA -0.01 0.10 0.47 -0.75 4.36 4.18 1s4yA1 GLN 31 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 1s4yA1 GLN 31 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 1s4yA1 GLN 31 HG2 -0.00 0.06 0.13 -0.04 2.40 2.55 1s4yA1 GLN 31 HG3 -0.00 -0.09 0.17 -0.04 2.39 2.42 1s4yA1 GLN 31 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 1s4yA1 GLN 31 HE22 -0.00 -0.01 0.05 -0.04 7.69 7.69 1s4yA1 ASP 32 H -0.00 0.04 -0.17 -0.55 8.40 7.72 1s4yA1 ASP 32 HA -0.01 0.24 -0.05 -0.75 4.63 4.06 1s4yA1 ASP 32 HB2 0.01 -0.01 0.05 -0.04 2.71 2.71 1s4yA1 ASP 32 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 1s4yA1 LYS 33 H -0.01 0.47 -0.27 -0.55 8.42 8.05 1s4yA1 LYS 33 HA 0.00 0.24 1.13 -0.75 4.32 4.94 1s4yA1 LYS 33 HB2 0.01 0.05 0.02 -0.04 1.87 1.90 1s4yA1 LYS 33 HB3 0.05 -0.06 0.09 -0.04 1.79 1.82 1s4yA1 LYS 33 HG2 0.01 -0.15 -0.24 -0.04 1.46 1.04 1s4yA1 LYS 33 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 1s4yA1 LYS 33 HD2 0.05 0.02 -0.08 -0.04 1.69 1.63 1s4yA1 LYS 33 HD3 0.02 0.20 -0.39 -0.04 1.68 1.47 1s4yA1 LYS 33 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.84 1s4yA1 LYS 33 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 1s4yA1 ARG 34 H 0.00 0.04 0.15 -0.55 8.46 8.11 1s4yA1 ARG 34 HA -0.08 0.14 0.49 -0.75 4.34 4.13 1s4yA1 ARG 34 HB2 -0.02 -0.08 0.05 -0.04 1.90 1.80 1s4yA1 ARG 34 HB3 -0.17 0.10 0.07 -0.04 1.80 1.76 1s4yA1 ARG 34 HG2 -0.10 0.05 0.02 -0.04 1.67 1.60 1s4yA1 ARG 34 HG3 -0.12 -0.01 0.04 -0.04 1.67 1.53 1s4yA1 ARG 34 HD2 -0.36 -0.01 -0.02 -0.04 3.22 2.79 1s4yA1 ARG 34 HD3 -0.14 -0.01 0.03 -0.04 3.22 3.05 1s4yA1 LEU 35 H -0.15 0.17 0.23 -0.55 8.37 8.06 1s4yA1 LEU 35 HA -0.14 0.18 0.87 -0.75 4.35 4.50 1s4yA1 LEU 35 HB2 -0.05 -0.02 0.05 -0.04 1.64 1.58 1s4yA1 LEU 35 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1s4yA1 LEU 35 HG -0.05 0.03 -0.55 -0.04 1.64 1.03 1s4yA1 LEU 35 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 1s4yA1 LEU 35 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 1s4yA1 HIS 36 H 0.12 0.40 0.29 -0.55 8.41 8.68 1s4yA1 HIS 36 HA 0.13 0.18 0.96 -0.75 4.63 5.15 1s4yA1 HIS 36 HB2 0.42 0.08 -0.06 -0.04 3.26 3.66 1s4yA1 HIS 36 HB3 0.23 0.15 0.11 -0.04 3.20 3.65 1s4yA1 HIS 36 HD2 0.40 0.22 -0.41 -0.04 6.97 7.13 1s4yA1 HIS 36 HE1 0.35 -0.06 -0.22 -0.04 7.75 7.78 1s4yA1 CYS 37 H 0.19 0.39 0.24 -0.55 8.50 8.77 1s4yA1 CYS 37 HA 0.26 0.20 0.94 -0.75 4.58 5.23 1s4yA1 CYS 37 HB2 0.06 -0.05 -0.00 -0.04 2.97 2.93 1s4yA1 CYS 37 HB3 0.06 0.12 0.20 -0.04 2.97 3.32 1s4yA1 TYR 38 H 0.16 0.64 0.34 -0.55 8.29 8.87 1s4yA1 TYR 38 HA -0.29 0.23 0.93 -0.75 4.56 4.67 1s4yA1 TYR 38 HB2 -0.91 0.13 0.16 -0.04 3.06 2.39 1s4yA1 TYR 38 HB3 -0.26 -0.08 -0.18 -0.04 2.98 2.42 1s4yA1 TYR 38 HD2 0.14 0.09 -0.39 -0.04 7.15 6.95 1s4yA1 TYR 38 HE2 0.29 0.03 -0.24 -0.04 6.85 6.88 1s4yA1 ALA 39 H -0.30 0.69 0.40 -0.55 8.40 8.65 1s4yA1 ALA 39 HA -0.24 0.21 0.74 -0.75 4.34 4.30 1s4yA1 ALA 39 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.32 1s4yA1 SER 40 H 0.07 0.37 0.31 -0.55 8.46 8.67 1s4yA1 SER 40 HA 0.12 0.31 0.68 -0.75 4.49 4.85 1s4yA1 SER 40 HB2 0.17 0.07 0.17 -0.04 3.95 4.32 1s4yA1 SER 40 HB3 0.34 0.05 -0.06 -0.04 3.93 4.21 1s4yA1 TRP 41 H 0.00 0.55 0.31 -0.55 7.97 8.28 1s4yA1 TRP 41 HA 0.03 0.05 0.77 -0.75 4.62 4.73 1s4yA1 TRP 41 HB2 0.02 0.08 -0.08 -0.04 3.23 3.21 1s4yA1 TRP 41 HB3 -0.18 0.02 -0.46 -0.04 3.23 2.57 1s4yA1 TRP 41 HD1 0.07 0.30 -0.48 -0.04 7.22 7.07 1s4yA1 TRP 41 HE1 -0.20 -0.00 -0.23 -0.04 10.20 9.73 1s4yA1 TRP 41 HE3 -0.68 -0.09 -0.49 -0.04 7.59 6.29 1s4yA1 TRP 41 HZ2 -1.08 -0.01 -0.28 -0.04 7.44 6.02 1s4yA1 TRP 41 HZ3 -0.65 0.01 -0.41 -0.04 7.13 6.05 1s4yA1 TRP 41 HH2 -0.33 0.15 -0.22 -0.04 7.19 6.75 1s4yA1 ARG 42 H 0.30 0.63 0.35 -0.55 8.46 9.19 1s4yA1 ARG 42 HA 0.13 0.25 1.00 -0.75 4.34 4.96 1s4yA1 ARG 42 HB2 0.16 -0.02 0.12 -0.04 1.90 2.11 1s4yA1 ARG 42 HB3 0.12 0.01 0.03 -0.04 1.80 1.92 1s4yA1 ARG 42 HG2 0.05 0.10 0.06 -0.04 1.67 1.83 1s4yA1 ARG 42 HG3 0.11 -0.02 -0.01 -0.04 1.67 1.71 1s4yA1 ARG 42 HD2 0.07 -0.03 -0.00 -0.04 3.22 3.22 1s4yA1 ARG 42 HD3 0.04 0.06 0.03 -0.04 3.22 3.30 1s4yA1 ASN 43 H 0.28 0.34 0.08 -0.55 8.53 8.67 1s4yA1 ASN 43 HA 0.28 0.18 0.61 -0.75 4.76 5.07 1s4yA1 ASN 43 HB2 0.42 0.01 -0.18 -0.04 2.88 3.09 1s4yA1 ASN 43 HB3 0.23 0.05 0.06 -0.04 2.79 3.10 1s4yA1 ASN 43 HD21 0.17 0.00 -0.14 -0.04 7.03 7.02 1s4yA1 ASN 43 HD22 0.42 0.03 -0.11 -0.04 7.74 8.04 1s4yA1 SER 44 H 0.13 0.55 0.06 -0.55 8.46 8.66 1s4yA1 SER 44 HA 0.07 0.11 0.77 -0.75 4.49 4.69 1s4yA1 SER 44 HB2 0.07 0.03 -0.02 -0.04 3.95 3.99 1s4yA1 SER 44 HB3 0.09 0.02 0.03 -0.04 3.93 4.03 1s4yA1 SER 45 H 0.05 0.19 0.13 -0.55 8.46 8.29 1s4yA1 SER 45 HA 0.04 0.02 0.28 -0.75 4.49 4.08 1s4yA1 SER 45 HB2 0.03 0.03 0.16 -0.04 3.95 4.12 1s4yA1 SER 45 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 1s4yA1 GLY 46 H 0.07 0.07 -0.28 -0.55 8.43 7.74 1s4yA1 GLY 46 HA2 0.05 -0.01 0.22 -0.51 4.01 3.76 1s4yA1 GLY 46 HA3 0.04 0.18 0.66 -0.51 4.01 4.38 1s4yA1 THR 47 H 0.08 0.26 -0.32 -0.55 8.28 7.75 1s4yA1 THR 47 HA 0.04 0.12 0.71 -0.75 4.39 4.51 1s4yA1 THR 47 HB 0.06 0.05 0.13 -0.04 4.32 4.52 1s4yA1 THR 47 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 1s4yA1 ILE 48 H 0.04 0.16 0.16 -0.55 8.25 8.06 1s4yA1 ILE 48 HA 0.23 0.18 0.60 -0.75 4.18 4.44 1s4yA1 ILE 48 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 1s4yA1 ILE 48 HG12 0.16 0.03 -0.08 -0.04 1.49 1.56 1s4yA1 ILE 48 HG13 0.07 -0.03 -0.03 -0.04 1.21 1.17 1s4yA1 ILE 48 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 1s4yA1 ILE 48 HD13 -0.20 0.00 -0.05 -0.04 0.88 0.59 1s4yA1 GLU 49 H 0.23 0.58 0.29 -0.55 8.60 9.15 1s4yA1 GLU 49 HA 0.08 0.11 0.70 -0.75 4.29 4.43 1s4yA1 GLU 49 HB2 0.10 0.05 0.02 -0.04 2.09 2.22 1s4yA1 GLU 49 HB3 0.15 -0.08 0.20 -0.04 1.99 2.22 1s4yA1 GLU 49 HG2 0.13 0.13 -0.12 -0.04 2.34 2.43 1s4yA1 GLU 49 HG3 0.10 0.00 0.02 -0.04 2.34 2.42 1s4yA1 LEU 50 H 0.01 0.16 0.02 -0.55 8.37 8.01 1s4yA1 LEU 50 HA 0.13 0.08 0.56 -0.75 4.35 4.36 1s4yA1 LEU 50 HB2 -0.31 -0.01 0.12 -0.04 1.64 1.40 1s4yA1 LEU 50 HB3 -0.48 -0.00 -0.12 -0.04 1.64 1.00 1s4yA1 LEU 50 HG -0.15 -0.01 -0.01 -0.04 1.64 1.43 1s4yA1 LEU 50 HD13 -0.64 0.01 -0.04 -0.04 0.93 0.22 1s4yA1 LEU 50 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1s4yA1 VAL 51 H 0.19 0.59 0.33 -0.55 8.24 8.80 1s4yA1 VAL 51 HA 0.20 0.12 0.82 -0.75 4.13 4.51 1s4yA1 VAL 51 HB 0.18 0.00 -0.15 -0.04 2.12 2.11 1s4yA1 VAL 51 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.95 1s4yA1 VAL 51 HG23 0.14 0.01 -0.12 -0.04 0.95 0.93 1s4yA1 LYS 52 H 0.18 0.31 0.23 -0.55 8.42 8.59 1s4yA1 LYS 52 HA 0.15 0.18 0.62 -0.75 4.32 4.51 1s4yA1 LYS 52 HB2 0.32 -0.06 -0.12 -0.04 1.87 1.96 1s4yA1 LYS 52 HB3 0.24 0.09 -0.16 -0.04 1.79 1.92 1s4yA1 LYS 52 HG2 0.12 0.01 0.07 -0.04 1.46 1.63 1s4yA1 LYS 52 HG3 0.18 -0.07 -0.44 -0.04 1.46 1.09 1s4yA1 LYS 52 HD2 0.31 -0.01 -0.12 -0.04 1.69 1.82 1s4yA1 LYS 52 HD3 0.25 0.05 -0.07 -0.04 1.68 1.87 1s4yA1 LYS 52 HE2 0.14 -0.03 -0.09 -0.04 2.99 2.98 1s4yA1 LYS 52 HE3 0.15 0.02 -0.07 -0.04 2.99 3.05 1s4yA1 LYS 53 H -0.10 0.58 0.35 -0.55 8.42 8.69 1s4yA1 LYS 53 HA -0.57 0.25 0.84 -0.75 4.32 4.10 1s4yA1 LYS 53 HB2 -0.01 -0.15 -0.09 -0.04 1.87 1.58 1s4yA1 LYS 53 HB3 -0.08 0.25 -0.14 -0.04 1.79 1.79 1s4yA1 LYS 53 HG2 -0.08 0.17 0.17 -0.04 1.46 1.68 1s4yA1 LYS 53 HG3 -0.05 -0.15 -0.14 -0.04 1.46 1.08 1s4yA1 LYS 53 HD2 -0.03 -0.10 -0.12 -0.04 1.69 1.40 1s4yA1 LYS 53 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1s4yA1 LYS 53 HE2 0.13 -0.06 -0.07 -0.04 2.99 2.96 1s4yA1 LYS 53 HE3 -0.03 -0.12 -0.07 -0.04 2.99 2.74 1s4yA1 GLY 54 H -0.59 0.34 0.27 -0.55 8.43 7.91 1s4yA1 GLY 54 HA2 0.16 0.20 0.16 -0.51 4.01 4.02 1s4yA1 GLY 54 HA3 0.28 0.00 0.65 -0.51 4.01 4.43 1s4yA1 CYS 55 H 0.31 0.12 0.13 -0.55 8.50 8.52 1s4yA1 CYS 55 HA 0.28 0.25 0.70 -0.75 4.58 5.05 1s4yA1 CYS 55 HB2 0.19 -0.01 -0.00 -0.04 2.97 3.11 1s4yA1 CYS 55 HB3 0.16 -0.01 -0.05 -0.04 2.97 3.03 1s4yA1 TRP 56 H 0.33 0.41 0.11 -0.55 7.97 8.27 1s4yA1 TRP 56 HA 0.14 0.02 0.62 -0.75 4.62 4.65 1s4yA1 TRP 56 HB2 0.36 -0.01 -0.62 -0.04 3.23 2.92 1s4yA1 TRP 56 HB3 0.29 -0.03 -0.29 -0.04 3.23 3.16 1s4yA1 TRP 56 HD1 0.25 -0.02 -0.21 -0.04 7.22 7.20 1s4yA1 TRP 56 HE1 0.09 -0.10 -0.12 -0.04 10.20 10.03 1s4yA1 TRP 56 HE3 -0.60 0.07 -0.14 -0.04 7.59 6.88 1s4yA1 TRP 56 HZ2 -0.19 -0.04 -0.08 -0.04 7.44 7.10 1s4yA1 TRP 56 HZ3 -0.43 -0.01 -0.09 -0.04 7.13 6.56 1s4yA1 TRP 56 HH2 -0.28 -0.02 -0.07 -0.04 7.19 6.79 1s4yA1 LEU 57 H -0.32 0.12 0.12 -0.55 8.37 7.74 1s4yA1 LEU 57 HA 0.01 0.09 0.54 -0.75 4.35 4.24 1s4yA1 LEU 57 HB2 -0.26 -0.00 0.04 -0.04 1.64 1.37 1s4yA1 LEU 57 HB3 -0.06 0.02 0.07 -0.04 1.64 1.63 1s4yA1 LEU 57 HG -0.13 -0.02 0.06 -0.04 1.64 1.51 1s4yA1 LEU 57 HD13 -0.11 0.00 0.02 -0.04 0.93 0.80 1s4yA1 LEU 57 HD23 -0.03 0.01 0.08 -0.04 0.89 0.92 1s4yA1 ASP 58 H 0.05 0.20 0.18 -0.55 8.40 8.28 1s4yA1 ASP 58 HA 0.40 -0.02 0.22 -0.75 4.63 4.48 1s4yA1 ASP 58 HB2 0.08 0.15 0.14 -0.04 2.71 3.03 1s4yA1 ASP 58 HB3 0.10 -0.03 0.10 -0.04 2.70 2.83 1s4yA1 ASP 59 H 0.70 0.22 0.12 -0.55 8.40 8.89 1s4yA1 ASP 59 HA 0.23 0.07 0.70 -0.75 4.63 4.88 1s4yA1 ASP 59 HB2 0.42 0.17 -0.32 -0.04 2.71 2.95 1s4yA1 ASP 59 HB3 0.45 0.04 0.03 -0.04 2.70 3.18 1s4yA1 PHE 60 H 0.30 0.20 0.14 -0.55 8.34 8.43 1s4yA1 PHE 60 HA -1.88 0.08 0.40 -0.75 4.62 2.46 1s4yA1 PHE 60 HB2 -0.44 0.05 0.09 -0.04 3.15 2.81 1s4yA1 PHE 60 HB3 -0.29 0.01 0.13 -0.04 3.06 2.88 1s4yA1 PHE 60 HD2 -0.09 -0.05 0.03 -0.04 7.28 7.14 1s4yA1 PHE 60 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1s4yA1 PHE 60 HZ -0.03 0.03 -0.01 -0.04 7.32 7.26 1s4yA1 ASN 61 H -0.46 0.04 -0.15 -0.55 8.53 7.41 1s4yA1 ASN 61 HA -0.71 0.10 0.51 -0.75 4.76 3.91 1s4yA1 ASN 61 HB2 -0.11 -0.06 -0.06 -0.04 2.88 2.61 1s4yA1 ASN 61 HB3 -0.18 0.08 -0.06 -0.04 2.79 2.59 1s4yA1 ASN 61 HD21 -0.18 -0.00 0.02 -0.04 7.03 6.83 1s4yA1 ASN 61 HD22 -0.34 0.07 0.07 -0.04 7.74 7.50 1s4yA1 CYS 62 H -0.25 0.30 -0.45 -0.55 8.50 7.55 1s4yA1 CYS 62 HA -0.15 0.23 0.55 -0.75 4.58 4.45 1s4yA1 CYS 62 HB2 -1.27 0.02 -0.13 -0.04 2.97 1.55 1s4yA1 CYS 62 HB3 -0.41 0.02 -0.20 -0.04 2.97 2.33 1s4yA1 TYR 63 H -0.08 0.35 -0.18 -0.55 8.29 7.82 1s4yA1 TYR 63 HA 0.12 -0.04 0.10 -0.75 4.56 3.98 1s4yA1 TYR 63 HB2 0.04 0.12 0.14 -0.04 3.06 3.32 1s4yA1 TYR 63 HB3 0.07 -0.06 0.09 -0.04 2.98 3.05 1s4yA1 TYR 63 HD2 0.19 0.01 -0.03 -0.04 7.15 7.28 1s4yA1 TYR 63 HE2 0.24 -0.04 -0.11 -0.04 6.85 6.89 1s4yA1 ASP 64 H 0.12 0.04 0.12 -0.55 8.40 8.13 1s4yA1 ASP 64 HA 0.07 -0.01 0.29 -0.75 4.63 4.22 1s4yA1 ASP 64 HB2 0.07 0.08 -0.01 -0.04 2.71 2.81 1s4yA1 ASP 64 HB3 0.05 -0.02 0.15 -0.04 2.70 2.84 1s4yA1 ARG 65 H 0.08 0.30 -0.27 -0.55 8.46 8.02 1s4yA1 ARG 65 HA 0.03 0.07 0.99 -0.75 4.34 4.67 1s4yA1 ARG 65 HB2 0.01 0.20 0.20 -0.04 1.90 2.27 1s4yA1 ARG 65 HB3 0.01 0.11 0.19 -0.04 1.80 2.07 1s4yA1 ARG 65 HG2 -0.00 -0.05 0.15 -0.04 1.67 1.72 1s4yA1 ARG 65 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1s4yA1 ARG 65 HD2 -0.04 0.02 -0.11 -0.04 3.22 3.05 1s4yA1 ARG 65 HD3 -0.05 0.02 0.15 -0.04 3.22 3.30 1s4yA1 GLN 66 H 0.03 0.17 0.15 -0.55 8.47 8.27 1s4yA1 GLN 66 HA 0.04 0.25 0.81 -0.75 4.36 4.70 1s4yA1 GLN 66 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 1s4yA1 GLN 66 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 1s4yA1 GLN 66 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1s4yA1 GLN 66 HG3 0.03 -0.03 -0.14 -0.04 2.39 2.21 1s4yA1 GLN 66 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 1s4yA1 GLN 66 HE22 0.03 0.07 -0.04 -0.04 7.69 7.70 1s4yA1 GLU 67 H 0.02 0.05 0.05 -0.55 8.60 8.17 1s4yA1 GLU 67 HA 0.01 0.20 0.33 -0.75 4.29 4.08 1s4yA1 CYS 68 H 0.02 0.27 0.14 -0.55 8.50 8.37 1s4yA1 CYS 68 HA -0.01 0.21 0.67 -0.75 4.58 4.69 1s4yA1 CYS 68 HB2 0.02 0.31 0.09 -0.04 2.97 3.35 1s4yA1 CYS 68 HB3 0.09 -0.08 0.23 -0.04 2.97 3.16 1s4yA1 VAL 69 H 0.01 0.37 0.11 -0.55 8.24 8.17 1s4yA1 VAL 69 HA 0.11 0.13 0.81 -0.75 4.13 4.42 1s4yA1 VAL 69 HB 0.03 0.02 0.04 -0.04 2.12 2.17 1s4yA1 VAL 69 HG13 0.07 0.05 -0.22 -0.04 0.97 0.83 1s4yA1 VAL 69 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 1s4yA1 ALA 70 H 0.24 0.82 0.28 -0.55 8.40 9.20 1s4yA1 ALA 70 HA 0.04 0.15 0.47 -0.75 4.34 4.24 1s4yA1 ALA 70 HB3 0.20 -0.06 0.16 -0.04 1.41 1.67 1s4yA1 THR 71 H 0.03 0.38 0.42 -0.55 8.28 8.56 1s4yA1 THR 71 HA 0.01 0.17 0.60 -0.75 4.39 4.42 1s4yA1 THR 71 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1s4yA1 THR 71 HG23 0.04 0.02 0.09 -0.04 1.22 1.33 1s4yA1 GLU 72 H 0.03 0.14 -0.10 -0.55 8.60 8.12 1s4yA1 GLU 72 HA -0.01 0.21 0.86 -0.75 4.29 4.60 1s4yA1 GLU 72 HB2 -0.12 0.00 -0.09 -0.04 2.09 1.85 1s4yA1 GLU 72 HB3 -0.07 -0.10 0.08 -0.04 1.99 1.86 1s4yA1 GLU 72 HG2 -0.05 -0.08 -0.25 -0.04 2.34 1.92 1s4yA1 GLU 72 HG3 -0.09 0.00 -0.04 -0.04 2.34 2.17 1s4yA1 GLU 73 H -0.02 0.08 0.14 -0.55 8.60 8.25 1s4yA1 GLU 73 HA 0.06 0.12 0.12 -0.75 4.29 3.83 1s4yA1 GLU 73 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1s4yA1 GLU 73 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 1s4yA1 GLU 73 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1s4yA1 GLU 73 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 1s4yA1 ASN 74 H -0.06 -0.04 0.03 -0.55 8.53 7.91 1s4yA1 ASN 74 HA -0.01 0.27 0.85 -0.75 4.76 5.12 1s4yA1 ASN 74 HB2 -0.02 -0.05 -0.17 -0.04 2.88 2.60 1s4yA1 ASN 74 HB3 -0.05 -0.03 0.13 -0.04 2.79 2.80 1s4yA1 ASN 74 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 1s4yA1 ASN 74 HD22 -0.02 -0.04 0.03 -0.04 7.74 7.67 1s4yA1 PRO 75 HA -0.21 0.08 0.37 -0.51 4.44 4.17 1s4yA1 PRO 75 HB2 -0.33 -0.00 -0.03 -0.04 2.28 1.88 1s4yA1 PRO 75 HB3 -0.25 -0.01 0.01 -0.04 2.02 1.73 1s4yA1 PRO 75 HG2 -1.37 0.02 -0.51 -0.04 2.03 0.13 1s4yA1 PRO 75 HG3 -0.53 -0.00 -0.17 -0.04 2.03 1.29 1s4yA1 PRO 75 HD2 -0.71 0.25 -0.32 -0.04 3.68 2.86 1s4yA1 PRO 75 HD3 -0.23 -0.11 -0.49 -0.04 3.65 2.77 1s4yA1 GLN 76 H -0.19 0.09 0.16 -0.55 8.47 7.98 1s4yA1 GLN 76 HA -0.15 0.14 0.53 -0.75 4.36 4.12 1s4yA1 GLN 76 HB2 -0.09 0.02 0.12 -0.04 2.15 2.17 1s4yA1 GLN 76 HB3 -0.10 -0.03 0.15 -0.04 2.02 2.00 1s4yA1 GLN 76 HG2 -0.06 0.01 -0.10 -0.04 2.40 2.21 1s4yA1 GLN 76 HG3 -0.05 0.01 0.10 -0.04 2.39 2.41 1s4yA1 GLN 76 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1s4yA1 GLN 76 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1s4yA1 VAL 77 H -0.26 0.09 -0.08 -0.55 8.24 7.44 1s4yA1 VAL 77 HA -0.18 0.31 1.13 -0.75 4.13 4.63 1s4yA1 VAL 77 HB -0.09 -0.06 0.05 -0.04 2.12 1.98 1s4yA1 VAL 77 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.77 1s4yA1 VAL 77 HG23 -0.03 -0.01 -0.19 -0.04 0.95 0.68 1s4yA1 TYR 78 H -0.36 0.72 0.30 -0.55 8.29 8.40 1s4yA1 TYR 78 HA -0.40 0.05 0.57 -0.75 4.56 4.02 1s4yA1 TYR 78 HB2 -2.45 -0.00 0.03 -0.04 3.06 0.59 1s4yA1 TYR 78 HB3 -1.64 -0.02 -0.02 -0.04 2.98 1.26 1s4yA1 TYR 78 HD2 -0.50 0.03 -0.05 -0.04 7.15 6.59 1s4yA1 TYR 78 HE2 -0.16 0.07 -0.07 -0.04 6.85 6.65 1s4yA1 PHE 79 H -0.14 0.15 0.27 -0.55 8.34 8.08 1s4yA1 PHE 79 HA -0.10 0.35 0.99 -0.75 4.62 5.11 1s4yA1 PHE 79 HB2 -0.16 0.04 -0.06 -0.04 3.15 2.93 1s4yA1 PHE 79 HB3 -0.18 -0.09 0.11 -0.04 3.06 2.86 1s4yA1 PHE 79 HD2 -0.22 -0.04 -0.12 -0.04 7.28 6.86 1s4yA1 PHE 79 HE2 -1.04 -0.03 -0.16 -0.04 7.38 6.12 1s4yA1 PHE 79 HZ -2.26 -0.02 -0.16 -0.04 7.32 4.84 1s4yA1 CYS 80 H -0.54 0.63 0.30 -0.55 8.50 8.35 1s4yA1 CYS 80 HA -0.27 0.18 0.39 -0.75 4.58 4.12 1s4yA1 CYS 80 HB2 -0.05 0.04 -0.21 -0.04 2.97 2.71 1s4yA1 CYS 80 HB3 0.06 -0.02 -0.62 -0.04 2.97 2.36 1s4yA1 CYS 81 H -0.23 0.32 0.19 -0.55 8.50 8.23 1s4yA1 CYS 81 HA -0.21 0.19 0.71 -0.75 4.58 4.52 1s4yA1 CYS 81 HB2 -0.14 0.13 0.15 -0.04 2.97 3.06 1s4yA1 CYS 81 HB3 -0.57 -0.04 -0.05 -0.04 2.97 2.26 1s4yA1 CYS 82 H 0.02 0.56 0.35 -0.55 8.50 8.88 1s4yA1 CYS 82 HA 0.01 0.18 0.77 -0.75 4.58 4.79 1s4yA1 CYS 82 HB2 0.03 0.19 -0.42 -0.04 2.97 2.73 1s4yA1 CYS 82 HB3 0.00 0.06 -0.83 -0.04 2.97 2.15 1s4yA1 GLU 83 H 0.09 0.80 0.33 -0.55 8.60 9.28 1s4yA1 GLU 83 HA 0.23 0.12 0.94 -0.75 4.29 4.82 1s4yA1 GLU 83 HB2 0.19 0.01 0.13 -0.04 2.09 2.38 1s4yA1 GLU 83 HB3 0.10 -0.03 0.01 -0.04 1.99 2.03 1s4yA1 GLU 83 HG2 0.09 -0.10 0.18 -0.04 2.34 2.47 1s4yA1 GLU 83 HG3 0.34 0.14 0.14 -0.04 2.34 2.92 1s4yA1 GLY 84 H 0.05 0.11 0.13 -0.55 8.43 8.18 1s4yA1 GLY 84 HA2 0.01 -0.05 0.42 -0.51 4.01 3.89 1s4yA1 GLY 84 HA3 0.03 0.21 0.76 -0.51 4.01 4.50 1s4yA1 ASN 85 H -0.02 0.10 0.15 -0.55 8.53 8.22 1s4yA1 ASN 85 HA -0.29 0.17 0.57 -0.75 4.76 4.45 1s4yA1 ASN 85 HB2 0.05 0.01 0.17 -0.04 2.88 3.07 1s4yA1 ASN 85 HB3 -0.25 0.04 0.04 -0.04 2.79 2.57 1s4yA1 ASN 85 HD21 -0.02 0.05 0.05 -0.04 7.03 7.08 1s4yA1 ASN 85 HD22 0.04 0.02 0.06 -0.04 7.74 7.82 1s4yA1 PHE 86 H -0.44 0.44 0.38 -0.55 8.34 8.17 1s4yA1 PHE 86 HA 0.02 -0.15 0.36 -0.75 4.62 4.09 1s4yA1 PHE 86 HB2 0.00 0.21 -0.09 -0.04 3.15 3.24 1s4yA1 PHE 86 HB3 -0.00 -0.04 0.15 -0.04 3.06 3.13 1s4yA1 PHE 86 HD2 0.01 0.01 -0.20 -0.04 7.28 7.07 1s4yA1 PHE 86 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1s4yA1 PHE 86 HZ 0.01 0.01 -0.09 -0.04 7.32 7.22 1s4yA1 CYS 87 H 0.03 0.36 -0.45 -0.55 8.50 7.89 1s4yA1 CYS 87 HA 0.05 0.10 0.46 -0.75 4.58 4.43 1s4yA1 CYS 87 HB2 0.04 0.23 0.05 -0.04 2.97 3.25 1s4yA1 CYS 87 HB3 0.04 0.05 -0.07 -0.04 2.97 2.95 1s4yA1 ASN 88 H 0.05 -0.03 -0.32 -0.55 8.53 7.69 1s4yA1 ASN 88 HA 0.03 0.27 0.65 -0.75 4.76 4.95 1s4yA1 ASN 88 HB2 -0.02 0.07 -0.17 -0.04 2.88 2.72 1s4yA1 ASN 88 HB3 0.01 -0.07 -0.19 -0.04 2.79 2.50 1s4yA1 ASN 88 HD21 0.00 0.29 0.12 -0.04 7.03 7.40 1s4yA1 ASN 88 HD22 -0.11 0.51 0.25 -0.04 7.74 8.35 1s4yA1 GLU 89 H 0.04 0.32 -0.38 -0.55 8.60 8.03 1s4yA1 GLU 89 HA -0.01 0.04 0.59 -0.75 4.29 4.16 1s4yA1 GLU 89 HB2 0.06 0.12 0.17 -0.04 2.09 2.40 1s4yA1 GLU 89 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 1s4yA1 GLU 89 HG2 -0.07 -0.00 0.00 -0.04 2.34 2.22 1s4yA1 GLU 89 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 1s4yA1 ARG 90 H -0.09 0.20 -0.03 -0.55 8.46 7.99 1s4yA1 ARG 90 HA -0.50 0.14 0.39 -0.75 4.34 3.61 1s4yA1 ARG 90 HB2 -0.18 0.01 0.00 -0.04 1.90 1.69 1s4yA1 ARG 90 HB3 -0.36 -0.00 0.15 -0.04 1.80 1.55 1s4yA1 ARG 90 HG2 -0.21 0.21 -0.48 -0.04 1.67 1.14 1s4yA1 ARG 90 HG3 -0.14 -0.04 -0.17 -0.04 1.67 1.29 1s4yA1 ARG 90 HD2 -0.14 -0.02 -0.04 -0.04 3.22 2.98 1s4yA1 ARG 90 HD3 -0.22 0.01 0.01 -0.04 3.22 2.97 1s4yA1 PHE 91 H -0.78 0.24 0.15 -0.55 8.34 7.39 1s4yA1 PHE 91 HA -0.15 0.23 0.74 -0.75 4.62 4.68 1s4yA1 PHE 91 HB2 -0.24 0.03 0.03 -0.04 3.15 2.93 1s4yA1 PHE 91 HB3 -0.23 0.05 -0.22 -0.04 3.06 2.62 1s4yA1 PHE 91 HD2 -0.68 0.06 -0.48 -0.04 7.28 6.14 1s4yA1 PHE 91 HE2 -1.08 -0.01 -0.17 -0.04 7.38 6.07 1s4yA1 PHE 91 HZ -0.97 -0.04 -0.16 -0.04 7.32 6.12 1s4yA1 THR 92 H 0.15 0.53 0.35 -0.55 8.28 8.77 1s4yA1 THR 92 HA -0.03 0.07 0.77 -0.75 4.39 4.44 1s4yA1 THR 92 HB 0.05 0.15 0.06 -0.04 4.32 4.54 1s4yA1 THR 92 HG23 -0.05 -0.01 -0.23 -0.04 1.22 0.89 1s4yA1 HIS 93 H 0.07 0.12 0.15 -0.55 8.41 8.20 1s4yA1 HIS 93 HA 0.17 0.05 0.81 -0.75 4.63 4.91 1s4yA1 HIS 93 HB2 0.07 -0.02 0.13 -0.04 3.26 3.40 1s4yA1 HIS 93 HB3 0.04 0.17 0.14 -0.04 3.20 3.50 1s4yA1 HIS 93 HD2 0.06 0.01 -0.01 -0.04 6.97 6.98 1s4yA1 HIS 93 HE1 -1.07 -0.03 -0.15 -0.04 7.75 6.47 1s4yA1 LEU 94 H 0.18 0.11 0.10 -0.55 8.37 8.21 1s4yA1 LEU 94 HA 0.08 0.14 0.59 -0.75 4.35 4.40 1s4yA1 LEU 94 HB2 0.08 0.01 -0.02 -0.04 1.64 1.68 1s4yA1 LEU 94 HB3 0.05 -0.07 -0.13 -0.04 1.64 1.45 1s4yA1 LEU 94 HG 0.03 -0.06 -0.03 -0.04 1.64 1.54 1s4yA1 LEU 94 HD13 0.04 0.01 0.00 -0.04 0.93 0.94 1s4yA1 LEU 94 HD23 0.04 0.04 -0.29 -0.04 0.89 0.64 1s4yA1 PRO 95 HA 0.04 0.15 0.27 -0.51 4.44 4.39 1s4yA1 PRO 95 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 1s4yA1 PRO 95 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 1s4yA1 PRO 95 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1s4yA1 PRO 95 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1s4yA1 PRO 95 HD2 0.03 0.09 0.13 -0.04 3.68 3.89 1s4yA1 PRO 95 HD3 0.04 0.14 0.11 -0.04 3.65 3.90