============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 -0.997 -4.571 -14.079 -99.200 -91.000 TYR 5 0.840 4.252 -4.104 -8.213 -99.200 -91.000 HIS 13 0.900 7.823 -6.556 -1.249 -99.200 -91.000 TRP 20 1.040 5.372 -3.347 -1.486 -99.200 -91.000 TRP6 20 1.020 5.245 -4.800 -3.381 -99.200 -91.000 HIS 24 0.900 -8.993 4.013 -2.821 -99.200 -91.000 TYR 25 0.840 -10.323 -2.884 -7.369 -99.200 -91.000 TYR 28 0.840 -1.526 3.510 -2.606 -99.200 -91.000 PHE 33 1.000 3.358 9.050 4.758 -99.200 -91.000 HIS 37 0.900 0.164 7.757 8.206 -99.200 -91.000 HIS 43 0.900 -3.898 2.924 11.816 -99.200 -91.000 PHE 56 1.000 -6.437 6.922 1.547 -99.200 -91.000 HIS 61 0.900 -5.556 9.505 5.045 -99.200 -91.000 PHE 72 1.000 3.853 8.278 0.429 -99.200 -91.000 HIS 78 0.900 -1.449 -10.470 -12.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sh4A22 ALA 3 HA -0.03 -0.08 0.17 -0.75 4.34 3.65 1sh4A22 ALA 3 HB3 0.02 -0.02 0.05 -0.04 1.41 1.41 1sh4A22 VAL 4 H -0.10 0.02 0.10 -0.55 8.24 7.71 1sh4A22 VAL 4 HA -0.17 0.14 0.65 -0.75 4.13 3.99 1sh4A22 VAL 4 HB -0.59 0.02 0.11 -0.04 2.12 1.61 1sh4A22 VAL 4 HG13 -1.00 -0.03 0.00 -0.04 0.97 -0.10 1sh4A22 VAL 4 HG23 -0.22 0.03 0.07 -0.04 0.95 0.80 1sh4A22 LYS 5 H -0.24 0.12 0.24 -0.55 8.42 7.99 1sh4A22 LYS 5 HA -0.02 0.27 1.01 -0.75 4.32 4.82 1sh4A22 LYS 5 HB3 -0.10 0.07 0.08 -0.04 1.79 1.80 1sh4A22 LYS 5 HG3 -0.49 -0.05 0.04 -0.04 1.46 0.91 1sh4A22 LYS 5 HD3 -0.25 0.02 -0.26 -0.04 1.68 1.14 1sh4A22 LYS 5 HE3 -0.11 -0.05 -0.09 -0.04 2.99 2.70 1sh4A22 LYS 5 HB2 -0.09 0.02 0.13 -0.04 1.87 1.88 1sh4A22 LYS 5 HG2 -0.15 0.01 -0.00 -0.04 1.46 1.28 1sh4A22 LYS 5 HD2 -1.13 -0.06 -0.47 -0.04 1.69 -0.02 1sh4A22 LYS 5 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1sh4A22 TYR 6 H -0.58 -0.05 0.07 -0.55 8.29 7.18 1sh4A22 TYR 6 HA -0.05 -0.07 0.42 -0.75 4.56 4.11 1sh4A22 TYR 6 HB3 0.19 -0.12 -0.02 -0.04 2.98 2.99 1sh4A22 TYR 6 HD2 -0.03 0.01 -0.25 -0.04 7.15 6.84 1sh4A22 TYR 6 HE2 -0.05 0.08 -0.06 -0.04 6.85 6.78 1sh4A22 TYR 6 HB2 0.11 0.29 0.18 -0.04 3.06 3.59 1sh4A22 TYR 7 H 0.30 0.70 0.16 -0.55 8.29 8.90 1sh4A22 TYR 7 HA 0.17 0.13 0.87 -0.75 4.56 4.98 1sh4A22 TYR 7 HB3 0.46 0.03 -0.04 -0.04 2.98 3.38 1sh4A22 TYR 7 HD2 0.10 0.04 -0.06 -0.04 7.15 7.19 1sh4A22 TYR 7 HE2 -0.11 0.02 -0.12 -0.04 6.85 6.61 1sh4A22 TYR 7 HB2 0.11 -0.03 0.02 -0.04 3.06 3.12 1sh4A22 THR 8 H 0.08 0.20 0.07 -0.55 8.28 8.08 1sh4A22 THR 8 HA 0.11 0.26 0.58 -0.75 4.39 4.58 1sh4A22 THR 8 HB -0.02 -0.05 0.09 -0.04 4.32 4.31 1sh4A22 THR 8 HG23 -0.45 0.04 0.03 -0.04 1.22 0.81 1sh4A22 LEU 9 H 0.12 0.26 0.24 -0.55 8.37 8.44 1sh4A22 LEU 9 HA 0.16 0.09 0.46 -0.75 4.35 4.30 1sh4A22 LEU 9 HB3 0.07 0.02 0.04 -0.04 1.64 1.72 1sh4A22 LEU 9 HG 0.10 -0.05 0.11 -0.04 1.64 1.76 1sh4A22 LEU 9 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1sh4A22 LEU 9 HD23 0.06 0.03 0.00 -0.04 0.89 0.94 1sh4A22 LEU 9 HB2 0.10 0.04 0.23 -0.04 1.64 1.97 1sh4A22 GLU 10 H 0.06 0.03 -0.35 -0.55 8.60 7.79 1sh4A22 GLU 10 HA 0.02 0.12 0.43 -0.75 4.29 4.10 1sh4A22 GLU 10 HB3 0.01 -0.10 0.02 -0.04 1.99 1.88 1sh4A22 GLU 10 HG3 -0.01 0.04 -0.19 -0.04 2.34 2.14 1sh4A22 GLU 10 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1sh4A22 GLU 10 HG2 0.02 0.04 -0.38 -0.04 2.34 1.98 1sh4A22 GLU 11 H 0.12 0.19 -0.28 -0.55 8.60 8.08 1sh4A22 GLU 11 HA 0.04 0.07 0.41 -0.75 4.29 4.06 1sh4A22 GLU 11 HB3 0.56 0.00 -0.02 -0.04 1.99 2.50 1sh4A22 GLU 11 HG3 0.28 0.01 -0.02 -0.04 2.34 2.57 1sh4A22 GLU 11 HB2 0.23 -0.11 0.11 -0.04 2.09 2.28 1sh4A22 GLU 11 HG2 0.76 -0.00 -0.06 -0.04 2.34 3.00 1sh4A22 ILE 12 H 0.30 0.48 -0.16 -0.55 8.25 8.32 1sh4A22 ILE 12 HA 0.41 -0.05 0.20 -0.75 4.18 3.98 1sh4A22 ILE 12 HB 0.21 0.17 0.09 -0.04 1.89 2.31 1sh4A22 ILE 12 HG13 0.34 0.18 -0.39 -0.04 1.21 1.30 1sh4A22 ILE 12 HG23 0.35 -0.08 -0.33 -0.04 0.93 0.84 1sh4A22 ILE 12 HD13 0.20 -0.03 -0.10 -0.04 0.88 0.91 1sh4A22 ILE 12 HG12 0.51 -0.09 -0.16 -0.04 1.49 1.71 1sh4A22 GLN 13 H 0.05 0.54 -0.41 -0.55 8.47 8.10 1sh4A22 GLN 13 HA -0.02 0.06 0.37 -0.75 4.36 4.01 1sh4A22 GLN 13 HB3 -0.05 -0.08 -0.01 -0.04 2.02 1.84 1sh4A22 GLN 13 HG3 0.00 -0.11 -0.00 -0.04 2.39 2.24 1sh4A22 GLN 13 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1sh4A22 GLN 13 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1sh4A22 GLN 13 HB2 -0.02 0.17 0.18 -0.04 2.15 2.44 1sh4A22 GLN 13 HG2 0.03 0.05 0.03 -0.04 2.40 2.47 1sh4A22 LYS 14 H -0.20 0.56 -0.41 -0.55 8.42 7.81 1sh4A22 LYS 14 HA -0.27 0.03 0.45 -0.75 4.32 3.77 1sh4A22 LYS 14 HB3 -0.59 -0.11 0.08 -0.04 1.79 1.12 1sh4A22 LYS 14 HG3 -0.15 0.25 0.08 -0.04 1.46 1.60 1sh4A22 LYS 14 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.44 1sh4A22 LYS 14 HE3 -0.03 0.09 -0.39 -0.04 2.99 2.61 1sh4A22 LYS 14 HB2 -0.68 0.18 0.10 -0.04 1.87 1.42 1sh4A22 LYS 14 HG2 -0.18 -0.07 0.01 -0.04 1.46 1.19 1sh4A22 LYS 14 HD2 -0.12 -0.03 0.02 -0.04 1.69 1.52 1sh4A22 LYS 14 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.79 1sh4A22 HIS 15 H -0.34 0.57 -0.44 -0.55 8.41 7.66 1sh4A22 HIS 15 HA -0.38 0.03 0.65 -0.75 4.63 4.18 1sh4A22 HIS 15 HB3 -1.14 -0.18 -0.15 -0.04 3.20 1.68 1sh4A22 HIS 15 HD2 -1.88 0.14 -0.28 -0.04 6.97 4.91 1sh4A22 HIS 15 HE1 -0.23 0.00 -0.12 -0.04 7.75 7.36 1sh4A22 HIS 15 HB2 -1.33 0.07 0.09 -0.04 3.26 2.06 1sh4A22 ASN 16 H -0.12 0.14 -0.04 -0.55 8.53 7.97 1sh4A22 ASN 16 HA 0.00 -0.03 0.63 -0.75 4.76 4.61 1sh4A22 ASN 16 HB3 -0.01 0.07 -0.47 -0.04 2.79 2.34 1sh4A22 ASN 16 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1sh4A22 ASN 16 HD22 -0.06 0.36 0.09 -0.04 7.74 8.09 1sh4A22 ASN 16 HB2 -0.01 0.13 0.04 -0.04 2.88 2.99 1sh4A22 ASN 17 H -0.03 0.49 0.14 -0.55 8.53 8.58 1sh4A22 ASN 17 HA -0.02 0.21 0.72 -0.75 4.76 4.92 1sh4A22 ASN 17 HB3 -0.05 -0.10 0.15 -0.04 2.79 2.75 1sh4A22 ASN 17 HD21 -0.02 0.14 0.07 -0.04 7.03 7.18 1sh4A22 ASN 17 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.70 1sh4A22 ASN 17 HB2 -0.05 0.18 -0.22 -0.04 2.88 2.75 1sh4A22 SER 18 H -0.02 0.04 0.19 -0.55 8.46 8.12 1sh4A22 SER 18 HA 0.00 0.19 0.71 -0.75 4.49 4.64 1sh4A22 SER 18 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.99 1sh4A22 SER 18 HB2 -0.00 0.04 0.06 -0.04 3.95 4.00 1sh4A22 LYS 19 H -0.02 -0.04 0.15 -0.55 8.42 7.96 1sh4A22 LYS 19 HA -0.01 0.06 0.40 -0.75 4.32 4.02 1sh4A22 LYS 19 HB3 -0.07 0.13 0.01 -0.04 1.79 1.82 1sh4A22 LYS 19 HG3 -0.09 0.09 0.10 -0.04 1.46 1.53 1sh4A22 LYS 19 HD3 -0.04 -0.01 0.08 -0.04 1.68 1.67 1sh4A22 LYS 19 HE3 -0.07 0.04 0.05 -0.04 2.99 2.97 1sh4A22 LYS 19 HB2 -0.06 -0.14 0.15 -0.04 1.87 1.78 1sh4A22 LYS 19 HG2 -0.04 -0.12 0.17 -0.04 1.46 1.43 1sh4A22 LYS 19 HD2 -0.09 0.07 0.05 -0.04 1.69 1.69 1sh4A22 LYS 19 HE2 -0.04 -0.04 0.05 -0.04 2.99 2.92 1sh4A22 SER 20 H -0.01 0.11 -0.36 -0.55 8.46 7.66 1sh4A22 SER 20 HA 0.06 0.13 0.06 -0.75 4.49 3.99 1sh4A22 SER 20 HB3 0.11 -0.05 -0.13 -0.04 3.93 3.81 1sh4A22 SER 20 HB2 0.10 0.03 -0.20 -0.04 3.95 3.84 1sh4A22 THR 21 H 0.13 0.08 -0.01 -0.55 8.28 7.94 1sh4A22 THR 21 HA 0.07 0.22 0.57 -0.75 4.39 4.49 1sh4A22 THR 21 HB 0.03 -0.32 0.20 -0.04 4.32 4.19 1sh4A22 THR 21 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 1sh4A22 TRP 22 H 0.20 0.79 0.11 -0.55 7.97 8.52 1sh4A22 TRP 22 HA -0.06 0.40 1.01 -0.75 4.62 5.21 1sh4A22 TRP 22 HB3 -0.05 -0.09 0.04 -0.04 3.23 3.09 1sh4A22 TRP 22 HD1 -0.12 -0.19 -0.44 -0.04 7.22 6.43 1sh4A22 TRP 22 HE1 -0.38 0.01 -0.13 -0.04 10.20 9.66 1sh4A22 TRP 22 HE3 -0.05 -0.03 -0.16 -0.04 7.59 7.31 1sh4A22 TRP 22 HZ2 -0.51 0.03 -0.12 -0.04 7.44 6.81 1sh4A22 TRP 22 HZ3 0.13 -0.10 -0.31 -0.04 7.13 6.81 1sh4A22 TRP 22 HH2 0.10 0.01 -0.14 -0.04 7.19 7.11 1sh4A22 TRP 22 HB2 0.03 0.27 0.16 -0.04 3.23 3.64 1sh4A22 LEU 23 H 0.10 0.38 0.35 -0.55 8.37 8.65 1sh4A22 LEU 23 HA 0.06 0.07 0.17 -0.75 4.35 3.91 1sh4A22 LEU 23 HB3 -0.04 0.24 0.13 -0.04 1.64 1.93 1sh4A22 LEU 23 HG -0.02 0.05 -0.44 -0.04 1.64 1.19 1sh4A22 LEU 23 HD13 -0.28 -0.03 -0.18 -0.04 0.93 0.40 1sh4A22 LEU 23 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.70 1sh4A22 LEU 23 HB2 -0.16 -0.12 -0.15 -0.04 1.64 1.17 1sh4A22 ILE 24 H -0.05 0.28 -0.44 -0.55 8.25 7.48 1sh4A22 ILE 24 HA 0.08 0.48 0.87 -0.75 4.18 4.85 1sh4A22 ILE 24 HB 0.00 -0.22 0.15 -0.04 1.89 1.78 1sh4A22 ILE 24 HG13 0.10 0.04 -0.46 -0.04 1.21 0.85 1sh4A22 ILE 24 HG23 0.07 0.01 -0.29 -0.04 0.93 0.67 1sh4A22 ILE 24 HD13 0.10 0.03 0.04 -0.04 0.88 1.02 1sh4A22 ILE 24 HG12 0.11 0.11 -0.22 -0.04 1.49 1.44 1sh4A22 LEU 25 H 0.03 0.82 0.06 -0.55 8.37 8.73 1sh4A22 LEU 25 HA -0.56 -0.01 0.76 -0.75 4.35 3.79 1sh4A22 LEU 25 HB3 -1.08 0.03 0.03 -0.04 1.64 0.58 1sh4A22 LEU 25 HG -2.14 0.01 -0.22 -0.04 1.64 -0.75 1sh4A22 LEU 25 HD13 -1.64 0.02 -0.10 -0.04 0.93 -0.84 1sh4A22 LEU 25 HD23 -0.64 0.01 -0.45 -0.04 0.89 -0.22 1sh4A22 LEU 25 HB2 -0.57 0.07 0.05 -0.04 1.64 1.16 1sh4A22 HIS 26 H -0.37 0.08 0.04 -0.55 8.41 7.62 1sh4A22 HIS 26 HA -0.27 0.04 0.34 -0.75 4.63 3.99 1sh4A22 HIS 26 HB3 -0.09 0.05 0.10 -0.04 3.20 3.22 1sh4A22 HIS 26 HD2 -0.01 0.17 -0.28 -0.04 6.97 6.81 1sh4A22 HIS 26 HE1 0.22 0.05 -0.02 -0.04 7.75 7.96 1sh4A22 HIS 26 HB2 0.00 0.12 0.14 -0.04 3.26 3.49 1sh4A22 TYR 27 H -0.02 0.01 -0.10 -0.55 8.29 7.64 1sh4A22 TYR 27 HA 0.07 -0.03 0.29 -0.75 4.56 4.14 1sh4A22 TYR 27 HB3 0.08 -0.09 0.14 -0.04 2.98 3.06 1sh4A22 TYR 27 HD2 0.06 0.06 -0.04 -0.04 7.15 7.18 1sh4A22 TYR 27 HE2 0.05 0.03 -0.02 -0.04 6.85 6.86 1sh4A22 TYR 27 HB2 0.08 0.20 0.14 -0.04 3.06 3.43 1sh4A22 LYS 28 H 0.19 0.33 -0.80 -0.55 8.42 7.59 1sh4A22 LYS 28 HA 0.06 0.12 1.05 -0.75 4.32 4.79 1sh4A22 LYS 28 HB3 -0.09 0.11 0.18 -0.04 1.79 1.95 1sh4A22 LYS 28 HG3 0.17 0.19 0.05 -0.04 1.46 1.83 1sh4A22 LYS 28 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 1sh4A22 LYS 28 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.94 1sh4A22 LYS 28 HB2 0.21 0.09 0.13 -0.04 1.87 2.25 1sh4A22 LYS 28 HG2 0.08 -0.07 -0.02 -0.04 1.46 1.41 1sh4A22 LYS 28 HD2 0.06 -0.00 0.03 -0.04 1.69 1.73 1sh4A22 LYS 28 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1sh4A22 VAL 29 H -0.12 0.58 -0.03 -0.55 8.24 8.12 1sh4A22 VAL 29 HA 0.03 0.27 0.77 -0.75 4.13 4.45 1sh4A22 VAL 29 HB -0.39 -0.13 -0.18 -0.04 2.12 1.37 1sh4A22 VAL 29 HG13 -0.61 0.03 -0.18 -0.04 0.97 0.17 1sh4A22 VAL 29 HG23 0.06 0.01 -0.33 -0.04 0.95 0.65 1sh4A22 TYR 30 H 0.02 0.68 0.32 -0.55 8.29 8.77 1sh4A22 TYR 30 HA -0.26 0.25 0.74 -0.75 4.56 4.54 1sh4A22 TYR 30 HB3 -0.18 0.04 -0.19 -0.04 2.98 2.62 1sh4A22 TYR 30 HD2 -0.11 0.04 -0.25 -0.04 7.15 6.79 1sh4A22 TYR 30 HE2 -0.11 0.07 -0.05 -0.04 6.85 6.72 1sh4A22 TYR 30 HB2 -0.17 -0.05 -0.01 -0.04 3.06 2.79 1sh4A22 ASP 31 H -0.24 0.84 0.26 -0.55 8.40 8.72 1sh4A22 ASP 31 HA 0.01 0.17 0.82 -0.75 4.63 4.88 1sh4A22 ASP 31 HB3 -0.19 0.10 0.07 -0.04 2.70 2.65 1sh4A22 ASP 31 HB2 -0.72 -0.05 -0.07 -0.04 2.71 1.82 1sh4A22 LEU 32 H 0.01 0.63 0.29 -0.55 8.37 8.75 1sh4A22 LEU 32 HA -0.36 0.24 0.73 -0.75 4.35 4.21 1sh4A22 LEU 32 HB3 -0.28 -0.07 -0.04 -0.04 1.64 1.21 1sh4A22 LEU 32 HG -0.09 0.16 -0.33 -0.04 1.64 1.35 1sh4A22 LEU 32 HD13 -0.14 -0.00 -0.17 -0.04 0.93 0.57 1sh4A22 LEU 32 HD23 -0.38 0.07 -0.36 -0.04 0.89 0.18 1sh4A22 LEU 32 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 1sh4A22 THR 33 H 0.01 0.16 0.19 -0.55 8.28 8.09 1sh4A22 THR 33 HA 0.02 0.09 0.38 -0.75 4.39 4.12 1sh4A22 THR 33 HB 0.04 0.09 -0.16 -0.04 4.32 4.24 1sh4A22 THR 33 HG23 0.03 0.06 -0.12 -0.04 1.22 1.16 1sh4A22 LYS 34 H 0.03 0.56 0.61 -0.55 8.42 9.05 1sh4A22 LYS 34 HA 0.04 0.13 0.81 -0.75 4.32 4.55 1sh4A22 LYS 34 HB3 0.09 -0.00 -0.01 -0.04 1.79 1.83 1sh4A22 LYS 34 HG3 0.06 0.05 0.04 -0.04 1.46 1.57 1sh4A22 LYS 34 HD3 0.04 0.02 0.03 -0.04 1.68 1.72 1sh4A22 LYS 34 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 1sh4A22 LYS 34 HB2 0.09 0.07 0.21 -0.04 1.87 2.20 1sh4A22 LYS 34 HG2 0.05 -0.04 0.00 -0.04 1.46 1.43 1sh4A22 LYS 34 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 1sh4A22 LYS 34 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 1sh4A22 PHE 35 H 0.08 0.66 0.23 -0.55 8.34 8.75 1sh4A22 PHE 35 HA 0.05 0.07 0.34 -0.75 4.62 4.33 1sh4A22 PHE 35 HB3 -0.45 -0.05 0.00 -0.04 3.06 2.52 1sh4A22 PHE 35 HD2 -0.10 0.02 -0.05 -0.04 7.28 7.11 1sh4A22 PHE 35 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.28 1sh4A22 PHE 35 HZ 0.39 -0.00 -0.04 -0.04 7.32 7.63 1sh4A22 PHE 35 HB2 -0.40 0.11 0.14 -0.04 3.15 2.96 1sh4A22 LEU 36 H -0.03 0.06 -0.71 -0.55 8.37 7.14 1sh4A22 LEU 36 HA -0.13 0.04 0.29 -0.75 4.35 3.79 1sh4A22 LEU 36 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.49 1sh4A22 LEU 36 HG -0.02 -0.21 -0.37 -0.04 1.64 0.99 1sh4A22 LEU 36 HD13 -0.00 0.05 0.02 -0.04 0.93 0.95 1sh4A22 LEU 36 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1sh4A22 LEU 36 HB2 -0.02 0.15 -0.23 -0.04 1.64 1.50 1sh4A22 GLU 37 H -0.02 0.54 -0.32 -0.55 8.60 8.26 1sh4A22 GLU 37 HA -0.02 -0.02 0.33 -0.75 4.29 3.83 1sh4A22 GLU 37 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 1sh4A22 GLU 37 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 1sh4A22 GLU 37 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1sh4A22 GLU 37 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1sh4A22 GLU 38 H -0.09 0.36 -0.29 -0.55 8.60 8.03 1sh4A22 GLU 38 HA 0.01 0.08 0.54 -0.75 4.29 4.16 1sh4A22 GLU 38 HB3 0.11 0.04 0.14 -0.04 1.99 2.24 1sh4A22 GLU 38 HG3 0.18 -0.02 -0.18 -0.04 2.34 2.28 1sh4A22 GLU 38 HB2 0.13 -0.04 0.01 -0.04 2.09 2.15 1sh4A22 GLU 38 HG2 0.31 -0.04 -0.04 -0.04 2.34 2.53 1sh4A22 HIS 39 H -0.52 0.60 0.05 -0.55 8.41 8.00 1sh4A22 HIS 39 HA -0.38 -0.00 0.22 -0.75 4.63 3.72 1sh4A22 HIS 39 HB3 -0.43 0.08 -0.10 -0.04 3.20 2.70 1sh4A22 HIS 39 HD2 0.32 0.04 -0.02 -0.04 6.97 7.27 1sh4A22 HIS 39 HE1 0.16 0.06 -0.14 -0.04 7.75 7.78 1sh4A22 HIS 39 HB2 -1.68 -0.00 -0.09 -0.04 3.26 1.45 1sh4A22 PRO 40 HA -0.10 0.15 0.38 -0.51 4.44 4.35 1sh4A22 PRO 40 HB3 -0.04 0.06 0.14 -0.04 2.02 2.13 1sh4A22 PRO 40 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1sh4A22 PRO 40 HD3 0.06 0.23 0.15 -0.04 3.65 4.05 1sh4A22 PRO 40 HB2 -0.09 0.03 0.04 -0.04 2.28 2.22 1sh4A22 PRO 40 HG2 -0.08 -0.00 0.07 -0.04 2.03 1.97 1sh4A22 PRO 40 HD2 0.16 0.01 0.17 -0.04 3.68 3.99 1sh4A22 GLY 41 H -1.01 0.06 -0.27 -0.55 8.43 6.65 1sh4A22 GLY 41 HA2 -0.15 0.06 0.48 -0.51 4.01 3.89 1sh4A22 GLY 41 HA3 -0.46 -0.00 0.21 -0.51 4.01 3.24 1sh4A22 GLY 42 H -0.24 0.45 -0.51 -0.55 8.43 7.58 1sh4A22 GLY 42 HA2 -0.02 0.14 0.28 -0.51 4.01 3.90 1sh4A22 GLY 42 HA3 0.04 0.02 0.59 -0.51 4.01 4.15 1sh4A22 GLU 43 H 0.02 0.11 0.15 -0.55 8.60 8.34 1sh4A22 GLU 43 HA 0.00 0.10 0.74 -0.75 4.29 4.38 1sh4A22 GLU 43 HB3 -0.02 0.25 -0.03 -0.04 1.99 2.15 1sh4A22 GLU 43 HG3 -0.00 0.07 -0.04 -0.04 2.34 2.34 1sh4A22 GLU 43 HB2 -0.01 -0.01 -0.02 -0.04 2.09 2.01 1sh4A22 GLU 43 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.26 1sh4A22 GLU 44 H 0.04 0.14 0.08 -0.55 8.60 8.31 1sh4A22 GLU 44 HA 0.03 0.12 -0.07 -0.75 4.29 3.62 1sh4A22 GLU 44 HB3 0.03 0.07 0.05 -0.04 1.99 2.10 1sh4A22 GLU 44 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 1sh4A22 GLU 44 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 1sh4A22 GLU 44 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1sh4A22 HIS 45 H 0.16 0.07 -0.45 -0.55 8.41 7.65 1sh4A22 HIS 45 HA 0.03 0.09 0.46 -0.75 4.63 4.45 1sh4A22 HIS 45 HB3 0.07 0.15 -0.14 -0.04 3.20 3.24 1sh4A22 HIS 45 HD2 0.09 0.06 -0.04 -0.04 6.97 7.03 1sh4A22 HIS 45 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 1sh4A22 HIS 45 HB2 0.03 -0.02 0.06 -0.04 3.26 3.29 1sh4A22 LEU 46 H 0.07 0.36 -0.47 -0.55 8.37 7.78 1sh4A22 LEU 46 HA -0.11 0.07 0.66 -0.75 4.35 4.22 1sh4A22 LEU 46 HB3 -0.07 -0.06 -0.03 -0.04 1.64 1.44 1sh4A22 LEU 46 HG 0.06 0.14 -0.06 -0.04 1.64 1.74 1sh4A22 LEU 46 HD13 -0.34 -0.03 -0.09 -0.04 0.93 0.43 1sh4A22 LEU 46 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1sh4A22 LEU 46 HB2 -0.03 0.13 0.13 -0.04 1.64 1.84 1sh4A22 ARG 47 H 0.02 0.35 -0.17 -0.55 8.46 8.11 1sh4A22 ARG 47 HA 0.00 0.02 0.28 -0.75 4.34 3.89 1sh4A22 ARG 47 HB3 0.02 0.04 0.13 -0.04 1.80 1.95 1sh4A22 ARG 47 HG3 0.00 0.03 -0.06 -0.04 1.67 1.60 1sh4A22 ARG 47 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.13 1sh4A22 ARG 47 HB2 0.01 -0.04 0.00 -0.04 1.90 1.83 1sh4A22 ARG 47 HG2 0.01 0.06 -0.15 -0.04 1.67 1.55 1sh4A22 ARG 47 HD2 0.01 -0.09 -0.06 -0.04 3.22 3.03 1sh4A22 GLU 48 H 0.03 0.60 -0.03 -0.55 8.60 8.65 1sh4A22 GLU 48 HA 0.02 0.00 0.41 -0.75 4.29 3.97 1sh4A22 GLU 48 HB3 0.06 0.10 0.08 -0.04 1.99 2.19 1sh4A22 GLU 48 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 1sh4A22 GLU 48 HB2 0.08 0.04 0.13 -0.04 2.09 2.30 1sh4A22 GLU 48 HG2 0.06 0.02 -0.18 -0.04 2.34 2.20 1sh4A22 GLN 49 H -0.03 0.16 -0.46 -0.55 8.47 7.59 1sh4A22 GLN 49 HA -0.02 0.02 0.62 -0.75 4.36 4.23 1sh4A22 GLN 49 HB3 -0.06 0.00 0.03 -0.04 2.02 1.96 1sh4A22 GLN 49 HG3 -0.12 -0.16 0.11 -0.04 2.39 2.18 1sh4A22 GLN 49 HE21 -0.04 0.47 0.44 -0.04 6.97 7.80 1sh4A22 GLN 49 HE22 -0.01 -0.11 0.10 -0.04 7.69 7.62 1sh4A22 GLN 49 HB2 -0.08 0.11 0.14 -0.04 2.15 2.28 1sh4A22 GLN 49 HG2 -0.13 0.14 0.09 -0.04 2.40 2.45 1sh4A22 ALA 50 H -0.02 0.32 -0.05 -0.55 8.40 8.11 1sh4A22 ALA 50 HA 0.02 -0.02 0.42 -0.75 4.34 4.01 1sh4A22 ALA 50 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1sh4A22 GLY 51 H 0.10 0.55 0.21 -0.55 8.43 8.75 1sh4A22 GLY 51 HA2 0.08 0.20 0.25 -0.51 4.01 4.03 1sh4A22 GLY 51 HA3 0.03 0.16 0.67 -0.51 4.01 4.35 1sh4A22 GLY 52 H 0.06 0.40 -0.08 -0.55 8.43 8.27 1sh4A22 GLY 52 HA2 0.10 -0.14 -0.05 -0.51 4.01 3.40 1sh4A22 GLY 52 HA3 0.07 0.15 0.61 -0.51 4.01 4.33 1sh4A22 ASP 53 H 0.03 0.06 0.13 -0.55 8.40 8.07 1sh4A22 ASP 53 HA -0.05 -0.07 0.58 -0.75 4.63 4.34 1sh4A22 ASP 53 HB3 -0.00 0.16 0.11 -0.04 2.70 2.93 1sh4A22 ASP 53 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1sh4A22 ALA 54 H -0.14 0.57 0.38 -0.55 8.40 8.66 1sh4A22 ALA 54 HA -0.08 0.15 0.62 -0.75 4.34 4.27 1sh4A22 ALA 54 HB3 -0.17 0.07 0.01 -0.04 1.41 1.28 1sh4A22 THR 55 H -0.13 0.07 0.15 -0.55 8.28 7.83 1sh4A22 THR 55 HA -0.35 0.11 0.54 -0.75 4.39 3.93 1sh4A22 THR 55 HB -0.13 0.04 0.23 -0.04 4.32 4.41 1sh4A22 THR 55 HG23 -0.29 0.06 0.05 -0.04 1.22 1.00 1sh4A22 GLU 56 H -0.06 0.06 -0.01 -0.55 8.60 8.04 1sh4A22 GLU 56 HA 0.00 0.10 0.41 -0.75 4.29 4.05 1sh4A22 GLU 56 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1sh4A22 GLU 56 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1sh4A22 GLU 56 HB2 -0.01 0.01 0.10 -0.04 2.09 2.14 1sh4A22 GLU 56 HG2 0.02 0.05 -0.19 -0.04 2.34 2.18 1sh4A22 ASN 57 H -0.01 0.04 -0.32 -0.55 8.53 7.69 1sh4A22 ASN 57 HA 0.05 0.08 0.18 -0.75 4.76 4.32 1sh4A22 ASN 57 HB3 -0.04 0.07 -0.02 -0.04 2.79 2.76 1sh4A22 ASN 57 HD21 0.13 -0.01 0.13 -0.04 7.03 7.24 1sh4A22 ASN 57 HD22 0.29 0.02 0.00 -0.04 7.74 8.00 1sh4A22 ASN 57 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.88 1sh4A22 PHE 58 H 0.06 0.37 -0.37 -0.55 8.34 7.85 1sh4A22 PHE 58 HA -0.12 0.08 0.54 -0.75 4.62 4.36 1sh4A22 PHE 58 HB3 -0.24 -0.02 0.23 -0.04 3.06 2.99 1sh4A22 PHE 58 HD2 -0.34 0.01 -0.05 -0.04 7.28 6.86 1sh4A22 PHE 58 HE2 -0.13 0.00 -0.08 -0.04 7.38 7.14 1sh4A22 PHE 58 HZ 0.02 0.00 -0.15 -0.04 7.32 7.15 1sh4A22 PHE 58 HB2 -0.27 0.08 0.12 -0.04 3.15 3.04 1sh4A22 GLU 59 H 0.13 0.68 0.05 -0.55 8.60 8.92 1sh4A22 GLU 59 HA 0.00 -0.04 0.28 -0.75 4.29 3.78 1sh4A22 GLU 59 HB3 0.06 -0.01 0.03 -0.04 1.99 2.04 1sh4A22 GLU 59 HG3 0.24 0.03 0.11 -0.04 2.34 2.67 1sh4A22 GLU 59 HB2 0.06 0.06 0.15 -0.04 2.09 2.32 1sh4A22 GLU 59 HG2 0.29 -0.01 0.04 -0.04 2.34 2.61 1sh4A22 ASP 60 H 0.04 0.62 -0.20 -0.55 8.40 8.31 1sh4A22 ASP 60 HA 0.02 -0.03 0.40 -0.75 4.63 4.27 1sh4A22 ASP 60 HB3 0.05 0.20 0.01 -0.04 2.70 2.92 1sh4A22 ASP 60 HB2 0.04 0.01 0.04 -0.04 2.71 2.76 1sh4A22 VAL 61 H 0.02 0.45 -0.49 -0.55 8.24 7.67 1sh4A22 VAL 61 HA -0.00 0.11 0.72 -0.75 4.13 4.20 1sh4A22 VAL 61 HB 0.13 0.02 0.17 -0.04 2.12 2.40 1sh4A22 VAL 61 HG13 -0.03 -0.03 0.07 -0.04 0.97 0.95 1sh4A22 VAL 61 HG23 0.06 0.01 -0.13 -0.04 0.95 0.86 1sh4A22 GLY 62 H -0.05 0.57 -0.28 -0.55 8.43 8.13 1sh4A22 GLY 62 HA2 -0.50 -0.06 -0.14 -0.51 4.01 2.80 1sh4A22 GLY 62 HA3 -0.12 -0.02 0.19 -0.51 4.01 3.55 1sh4A22 HIS 63 H -0.49 0.11 0.27 -0.55 8.41 7.75 1sh4A22 HIS 63 HA -0.14 0.05 0.12 -0.75 4.63 3.91 1sh4A22 HIS 63 HB3 0.01 -0.17 0.16 -0.04 3.20 3.15 1sh4A22 HIS 63 HD2 0.31 -0.07 0.01 -0.04 6.97 7.17 1sh4A22 HIS 63 HE1 0.11 0.04 0.03 -0.04 7.75 7.89 1sh4A22 HIS 63 HB2 -0.28 -0.03 0.04 -0.04 3.26 2.95 1sh4A22 SER 64 H 0.02 0.08 0.09 -0.55 8.46 8.10 1sh4A22 SER 64 HA 0.01 0.05 0.40 -0.75 4.49 4.20 1sh4A22 SER 64 HB3 0.00 0.14 0.10 -0.04 3.93 4.14 1sh4A22 SER 64 HB2 0.02 -0.12 0.08 -0.04 3.95 3.89 1sh4A22 THR 65 H 0.02 0.19 0.14 -0.55 8.28 8.08 1sh4A22 THR 65 HA 0.04 0.12 0.50 -0.75 4.39 4.29 1sh4A22 THR 65 HB 0.01 0.07 -0.02 -0.04 4.32 4.34 1sh4A22 THR 65 HG23 0.01 0.04 0.07 -0.04 1.22 1.29 1sh4A22 ASP 66 H 0.02 0.11 -0.12 -0.55 8.40 7.86 1sh4A22 ASP 66 HA 0.00 0.10 0.35 -0.75 4.63 4.33 1sh4A22 ASP 66 HB3 0.02 0.09 0.03 -0.04 2.70 2.81 1sh4A22 ASP 66 HB2 0.04 -0.04 0.04 -0.04 2.71 2.71 1sh4A22 ALA 67 H 0.09 0.08 -0.39 -0.55 8.40 7.63 1sh4A22 ALA 67 HA 0.09 0.04 0.45 -0.75 4.34 4.18 1sh4A22 ALA 67 HB3 0.32 0.06 0.09 -0.04 1.41 1.84 1sh4A22 ARG 68 H 0.12 0.48 -0.10 -0.55 8.46 8.41 1sh4A22 ARG 68 HA 0.16 0.00 0.48 -0.75 4.34 4.22 1sh4A22 ARG 68 HB3 0.07 -0.02 0.01 -0.04 1.80 1.82 1sh4A22 ARG 68 HG3 0.24 -0.04 -0.02 -0.04 1.67 1.81 1sh4A22 ARG 68 HD3 0.09 -0.08 -0.33 -0.04 3.22 2.86 1sh4A22 ARG 68 HB2 0.07 0.06 0.18 -0.04 1.90 2.17 1sh4A22 ARG 68 HG2 0.10 -0.01 -0.03 -0.04 1.67 1.68 1sh4A22 ARG 68 HD2 0.20 0.03 -0.09 -0.04 3.22 3.32 1sh4A22 GLU 69 H 0.02 0.59 -0.18 -0.55 8.60 8.48 1sh4A22 GLU 69 HA -0.03 0.07 0.61 -0.75 4.29 4.19 1sh4A22 GLU 69 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.91 1sh4A22 GLU 69 HG3 -0.01 -0.05 -0.06 -0.04 2.34 2.17 1sh4A22 GLU 69 HB2 -0.02 0.07 0.16 -0.04 2.09 2.25 1sh4A22 GLU 69 HG2 -0.00 0.06 -0.09 -0.04 2.34 2.27 1sh4A22 LEU 70 H -0.07 0.61 0.01 -0.55 8.37 8.37 1sh4A22 LEU 70 HA -0.30 0.01 0.34 -0.75 4.35 3.64 1sh4A22 LEU 70 HB3 -0.27 0.10 0.13 -0.04 1.64 1.56 1sh4A22 LEU 70 HG -0.93 -0.03 -0.05 -0.04 1.64 0.59 1sh4A22 LEU 70 HD13 -1.58 -0.01 -0.06 -0.04 0.93 -0.76 1sh4A22 LEU 70 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.54 1sh4A22 LEU 70 HB2 -0.19 0.10 0.17 -0.04 1.64 1.68 1sh4A22 SER 71 H -0.04 0.56 -0.33 -0.55 8.46 8.11 1sh4A22 SER 71 HA 0.15 -0.05 0.25 -0.75 4.49 4.08 1sh4A22 SER 71 HB3 0.06 0.32 0.10 -0.04 3.93 4.37 1sh4A22 SER 71 HB2 0.20 -0.03 0.07 -0.04 3.95 4.15 1sh4A22 LYS 72 H -0.10 0.45 -0.50 -0.55 8.42 7.72 1sh4A22 LYS 72 HA -0.12 -0.02 0.32 -0.75 4.32 3.74 1sh4A22 LYS 72 HB3 -0.08 -0.05 0.09 -0.04 1.79 1.71 1sh4A22 LYS 72 HG3 -0.06 0.20 0.18 -0.04 1.46 1.74 1sh4A22 LYS 72 HD3 -0.05 -0.05 0.04 -0.04 1.68 1.59 1sh4A22 LYS 72 HE3 -0.02 0.10 0.05 -0.04 2.99 3.08 1sh4A22 LYS 72 HB2 -0.10 0.09 0.09 -0.04 1.87 1.92 1sh4A22 LYS 72 HG2 -0.06 -0.08 0.08 -0.04 1.46 1.36 1sh4A22 LYS 72 HD2 -0.05 0.01 0.08 -0.04 1.69 1.69 1sh4A22 LYS 72 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1sh4A22 THR 73 H -0.20 0.48 -0.24 -0.55 8.28 7.78 1sh4A22 THR 73 HA -0.09 0.10 0.69 -0.75 4.39 4.33 1sh4A22 THR 73 HB -0.29 0.09 0.17 -0.04 4.32 4.25 1sh4A22 THR 73 HG23 -0.24 -0.03 0.01 -0.04 1.22 0.92 1sh4A22 PHE 74 H -0.07 0.40 -0.17 -0.55 8.34 7.96 1sh4A22 PHE 74 HA -0.12 0.14 0.69 -0.75 4.62 4.58 1sh4A22 PHE 74 HB3 0.03 -0.14 -0.10 -0.04 3.06 2.81 1sh4A22 PHE 74 HD2 -0.16 0.12 -0.14 -0.04 7.28 7.06 1sh4A22 PHE 74 HE2 -0.90 -0.02 -0.04 -0.04 7.38 6.38 1sh4A22 PHE 74 HZ -1.15 -0.03 -0.03 -0.04 7.32 6.07 1sh4A22 PHE 74 HB2 -0.06 0.03 -0.03 -0.04 3.15 3.05 1sh4A22 ILE 75 H -0.20 0.42 0.12 -0.55 8.25 8.04 1sh4A22 ILE 75 HA -0.66 0.02 0.82 -0.75 4.18 3.61 1sh4A22 ILE 75 HB -0.33 0.14 0.11 -0.04 1.89 1.76 1sh4A22 ILE 75 HG13 -1.15 0.02 -0.06 -0.04 1.21 -0.03 1sh4A22 ILE 75 HG23 -0.30 -0.04 -0.12 -0.04 0.93 0.44 1sh4A22 ILE 75 HD13 -0.33 -0.01 -0.05 -0.04 0.88 0.45 1sh4A22 ILE 75 HG12 -1.58 -0.01 -0.13 -0.04 1.49 -0.28 1sh4A22 ILE 76 H -0.51 0.54 0.38 -0.55 8.25 8.11 1sh4A22 ILE 76 HA -0.26 0.24 0.81 -0.75 4.18 4.22 1sh4A22 ILE 76 HB -0.62 -0.01 0.04 -0.04 1.89 1.25 1sh4A22 ILE 76 HG13 -1.34 -0.08 -0.26 -0.04 1.21 -0.52 1sh4A22 ILE 76 HG23 -0.46 0.02 -0.12 -0.04 0.93 0.33 1sh4A22 ILE 76 HD13 -2.64 -0.00 -0.19 -0.04 0.88 -1.99 1sh4A22 ILE 76 HG12 -0.96 0.03 -0.33 -0.04 1.49 0.20 1sh4A22 GLY 77 H -0.36 0.30 0.22 -0.55 8.43 8.04 1sh4A22 GLY 77 HA2 -0.16 0.12 0.23 -0.51 4.01 3.69 1sh4A22 GLY 77 HA3 -0.02 -0.01 0.85 -0.51 4.01 4.31 1sh4A22 GLU 78 H 0.01 0.16 0.27 -0.55 8.60 8.49 1sh4A22 GLU 78 HA 0.05 0.27 1.05 -0.75 4.29 4.91 1sh4A22 GLU 78 HB3 0.16 -0.01 0.05 -0.04 1.99 2.15 1sh4A22 GLU 78 HG3 -0.17 -0.06 -0.27 -0.04 2.34 1.80 1sh4A22 GLU 78 HB2 -0.26 -0.05 0.06 -0.04 2.09 1.81 1sh4A22 GLU 78 HG2 0.01 0.14 -0.08 -0.04 2.34 2.37 1sh4A22 LEU 79 H 0.16 0.78 0.30 -0.55 8.37 9.07 1sh4A22 LEU 79 HA 0.23 0.37 0.44 -0.75 4.35 4.62 1sh4A22 LEU 79 HB3 0.19 0.14 0.15 -0.04 1.64 2.08 1sh4A22 LEU 79 HG 0.15 0.03 -0.17 -0.04 1.64 1.61 1sh4A22 LEU 79 HD13 0.14 -0.01 0.06 -0.04 0.93 1.08 1sh4A22 LEU 79 HD23 0.23 -0.01 -0.03 -0.04 0.89 1.04 1sh4A22 LEU 79 HB2 0.17 -0.03 0.02 -0.04 1.64 1.76 1sh4A22 HIS 80 H 0.32 0.01 -0.58 -0.55 8.41 7.62 1sh4A22 HIS 80 HA 0.23 0.12 0.26 -0.75 4.63 4.49 1sh4A22 HIS 80 HB3 0.11 0.17 -0.10 -0.04 3.20 3.34 1sh4A22 HIS 80 HD2 0.08 0.09 -0.09 -0.04 6.97 7.00 1sh4A22 HIS 80 HE1 -0.04 0.07 -0.01 -0.04 7.75 7.72 1sh4A22 HIS 80 HB2 0.17 -0.03 -0.48 -0.04 3.26 2.87 1sh4A22 PRO 81 HA -0.11 0.09 0.49 -0.51 4.44 4.40 1sh4A22 PRO 81 HB3 -0.20 0.04 0.12 -0.04 2.02 1.93 1sh4A22 PRO 81 HG3 -0.53 0.08 0.05 -0.04 2.03 1.59 1sh4A22 PRO 81 HD3 -0.47 0.10 0.12 -0.04 3.65 3.36 1sh4A22 PRO 81 HB2 -0.21 0.10 0.06 -0.04 2.28 2.19 1sh4A22 PRO 81 HG2 -0.58 0.09 0.00 -0.04 2.03 1.50 1sh4A22 PRO 81 HD2 -1.05 0.14 0.16 -0.04 3.68 2.88 1sh4A22 ASP 82 H 0.06 -0.03 -0.78 -0.55 8.40 7.10 1sh4A22 ASP 82 HA 0.04 0.26 0.81 -0.75 4.63 4.98 1sh4A22 ASP 82 HB3 0.32 -0.04 0.05 -0.04 2.70 2.99 1sh4A22 ASP 82 HB2 0.20 -0.02 0.02 -0.04 2.71 2.87 1sh4A22 ASP 83 H 0.09 0.23 -0.27 -0.55 8.40 7.90 1sh4A22 ASP 83 HA 0.08 0.13 0.81 -0.75 4.63 4.89 1sh4A22 ASP 83 HB3 0.14 0.19 0.10 -0.04 2.70 3.10 1sh4A22 ASP 83 HB2 0.18 -0.18 -0.05 -0.04 2.71 2.62 1sh4A22 ARG 84 H 0.03 0.29 0.06 -0.55 8.46 8.29 1sh4A22 ARG 84 HA 0.05 0.08 0.36 -0.75 4.34 4.07 1sh4A22 ARG 84 HB3 -0.28 0.04 0.03 -0.04 1.80 1.55 1sh4A22 ARG 84 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.57 1sh4A22 ARG 84 HD3 0.05 0.16 -0.23 -0.04 3.22 3.16 1sh4A22 ARG 84 HB2 -0.13 -0.00 0.03 -0.04 1.90 1.75 1sh4A22 ARG 84 HG2 -0.72 0.02 -0.02 -0.04 1.67 0.91 1sh4A22 ARG 84 HD2 0.08 -0.07 -0.05 -0.04 3.22 3.14