============================================================================= 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. TYR 10 0.840 -12.422 -0.124 -18.417 -99.200 -91.000 PHE 20 1.000 -5.416 3.496 -6.099 -99.200 -91.000 PHE 33 1.000 -3.196 -7.761 0.438 -99.200 -91.000 TYR 47 0.840 0.682 -4.456 -7.074 -99.200 -91.000 TRP 63 1.040 0.888 -12.555 0.733 -99.200 -91.000 TRP6 63 1.020 0.275 -12.652 3.009 -99.200 -91.000 TYR 73 0.840 7.879 -1.790 0.719 -99.200 -91.000 PHE 76 1.000 8.457 8.798 2.740 -99.200 -91.000 PHE 82 1.000 1.740 9.513 -6.421 -99.200 -91.000 TYR 83 0.840 9.970 10.476 -1.520 -99.200 -91.000 PHE 90 1.000 9.195 5.028 -9.409 -99.200 -91.000 HIS 99 0.900 12.250 1.599 -10.611 -99.200 -91.000 TYR 100 0.840 9.454 0.555 -6.604 -99.200 -91.000 HIS 101 0.900 5.095 -4.809 -12.787 -99.200 -91.000 HIS 103 0.900 15.970 -1.660 -10.646 -99.200 -91.000 HIS 108 0.900 10.886 -8.856 1.016 -99.200 -91.000 HIS 115 0.900 0.009 -12.029 -10.225 -99.200 -91.000 TYR 117 0.840 -7.167 -5.923 -1.574 -99.200 -91.000 TYR 119 0.840 -6.872 -7.269 -12.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr4A20 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.63 2cr4A20 GLY 1 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 2cr4A20 SER 2 H 0.00 0.28 0.13 -0.55 8.46 8.32 2cr4A20 SER 2 HA -0.00 0.06 0.56 -0.75 4.49 4.36 2cr4A20 SER 2 HB2 -0.00 -0.13 0.03 -0.04 3.95 3.81 2cr4A20 SER 2 HB3 -0.00 0.15 -0.12 -0.04 3.93 3.92 2cr4A20 SER 3 H 0.00 0.09 0.14 -0.55 8.46 8.15 2cr4A20 SER 3 HA 0.00 0.17 0.75 -0.75 4.49 4.66 2cr4A20 SER 3 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2cr4A20 SER 3 HB3 0.00 0.05 -0.00 -0.04 3.93 3.94 2cr4A20 GLY 4 H -0.00 -0.00 0.10 -0.55 8.43 7.98 2cr4A20 GLY 4 HA2 -0.00 0.00 0.25 -0.51 4.01 3.75 2cr4A20 GLY 4 HA3 -0.00 0.18 0.80 -0.51 4.01 4.48 2cr4A20 SER 5 H -0.00 0.12 0.12 -0.55 8.46 8.15 2cr4A20 SER 5 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 2cr4A20 SER 5 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 2cr4A20 SER 5 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 2cr4A20 SER 6 H -0.00 0.07 0.21 -0.55 8.46 8.20 2cr4A20 SER 6 HA 0.01 0.16 0.84 -0.75 4.49 4.74 2cr4A20 SER 6 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.03 2cr4A20 SER 6 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.87 2cr4A20 GLY 7 H 0.01 0.16 0.17 -0.55 8.43 8.23 2cr4A20 GLY 7 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2cr4A20 GLY 7 HA3 0.00 0.22 0.90 -0.51 4.01 4.62 2cr4A20 GLU 8 H 0.03 0.24 0.11 -0.55 8.60 8.43 2cr4A20 GLU 8 HA 0.16 0.16 0.82 -0.75 4.29 4.68 2cr4A20 GLU 8 HB2 0.04 -0.00 0.08 -0.04 2.09 2.17 2cr4A20 GLU 8 HB3 0.21 -0.06 -0.01 -0.04 1.99 2.10 2cr4A20 GLU 8 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.20 2cr4A20 GLU 8 HG3 0.20 0.08 0.04 -0.04 2.34 2.62 2cr4A20 ASP 9 H 0.10 0.21 -0.02 -0.55 8.40 8.15 2cr4A20 ASP 9 HA 0.05 0.26 0.86 -0.75 4.63 5.04 2cr4A20 ASP 9 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.79 2cr4A20 ASP 9 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 2cr4A20 TYR 10 H 0.34 0.24 -0.30 -0.55 8.29 8.01 2cr4A20 TYR 10 HA 0.04 0.10 0.72 -0.75 4.56 4.66 2cr4A20 TYR 10 HB2 0.06 0.02 0.10 -0.04 3.06 3.21 2cr4A20 TYR 10 HB3 0.05 -0.03 -0.04 -0.04 2.98 2.92 2cr4A20 TYR 10 HD2 0.02 -0.07 -0.11 -0.04 7.15 6.95 2cr4A20 TYR 10 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2cr4A20 GLU 11 H 0.05 0.22 0.19 -0.55 8.60 8.52 2cr4A20 GLU 11 HA 0.19 0.25 0.90 -0.75 4.29 4.87 2cr4A20 GLU 11 HB2 0.13 0.05 0.15 -0.04 2.09 2.38 2cr4A20 GLU 11 HB3 0.14 0.03 -0.07 -0.04 1.99 2.04 2cr4A20 GLU 11 HG2 0.04 0.00 -0.24 -0.04 2.34 2.10 2cr4A20 GLU 11 HG3 0.05 0.02 -0.01 -0.04 2.34 2.35 2cr4A20 LYS 12 H 0.09 -0.01 -0.04 -0.55 8.42 7.91 2cr4A20 LYS 12 HA 0.04 0.29 0.84 -0.75 4.32 4.74 2cr4A20 LYS 12 HB2 0.04 0.01 0.20 -0.04 1.87 2.08 2cr4A20 LYS 12 HB3 0.02 0.06 0.05 -0.04 1.79 1.89 2cr4A20 LYS 12 HG2 0.00 -0.18 0.08 -0.04 1.46 1.32 2cr4A20 LYS 12 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 2cr4A20 LYS 12 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 2cr4A20 LYS 12 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 2cr4A20 LYS 12 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 2cr4A20 LYS 12 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2cr4A20 VAL 13 H 0.08 0.16 -0.42 -0.55 8.24 7.51 2cr4A20 VAL 13 HA 0.07 0.22 0.85 -0.75 4.13 4.51 2cr4A20 VAL 13 HB 0.06 -0.01 -0.17 -0.04 2.12 1.96 2cr4A20 VAL 13 HG13 0.16 -0.01 -0.18 -0.04 0.97 0.89 2cr4A20 VAL 13 HG23 0.09 -0.01 -0.19 -0.04 0.95 0.80 2cr4A20 PRO 14 HA 0.01 0.15 0.40 -0.51 4.44 4.50 2cr4A20 PRO 14 HB2 0.04 -0.07 0.01 -0.04 2.28 2.21 2cr4A20 PRO 14 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2cr4A20 PRO 14 HG2 0.05 -0.06 0.14 -0.04 2.03 2.12 2cr4A20 PRO 14 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2cr4A20 PRO 14 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 2cr4A20 PRO 14 HD3 0.04 0.23 0.17 -0.04 3.65 4.05 2cr4A20 LEU 15 H 0.07 0.13 -0.05 -0.55 8.37 7.97 2cr4A20 LEU 15 HA 0.09 0.28 0.91 -0.75 4.35 4.88 2cr4A20 LEU 15 HB2 0.17 -0.10 0.09 -0.04 1.64 1.76 2cr4A20 LEU 15 HB3 0.44 0.06 0.03 -0.04 1.64 2.12 2cr4A20 LEU 15 HG 0.17 -0.10 -0.06 -0.04 1.64 1.60 2cr4A20 LEU 15 HD13 -0.03 0.03 -0.00 -0.04 0.93 0.89 2cr4A20 LEU 15 HD23 0.05 0.07 -0.40 -0.04 0.89 0.57 2cr4A20 PRO 16 HA 0.08 0.09 0.42 -0.51 4.44 4.52 2cr4A20 PRO 16 HB2 0.11 -0.05 0.05 -0.04 2.28 2.34 2cr4A20 PRO 16 HB3 0.10 0.15 0.09 -0.04 2.02 2.31 2cr4A20 PRO 16 HG2 -0.01 -0.15 0.13 -0.04 2.03 1.96 2cr4A20 PRO 16 HG3 -0.11 0.17 0.07 -0.04 2.03 2.12 2cr4A20 PRO 16 HD2 0.02 0.09 0.23 -0.04 3.68 3.97 2cr4A20 PRO 16 HD3 -0.01 0.33 -0.10 -0.04 3.65 3.82 2cr4A20 ASN 17 H 0.06 0.19 0.13 -0.55 8.53 8.35 2cr4A20 ASN 17 HA 0.19 0.15 0.60 -0.75 4.76 4.95 2cr4A20 ASN 17 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.97 2cr4A20 ASN 17 HB3 0.00 0.06 0.24 -0.04 2.79 3.05 2cr4A20 ASN 17 HD21 -0.11 0.03 0.05 -0.04 7.03 6.97 2cr4A20 ASN 17 HD22 -0.16 -0.00 0.01 -0.04 7.74 7.54 2cr4A20 SER 18 H 0.11 0.04 -0.83 -0.55 8.46 7.24 2cr4A20 SER 18 HA -0.02 0.25 0.85 -0.75 4.49 4.83 2cr4A20 SER 18 HB2 0.01 -0.08 0.02 -0.04 3.95 3.86 2cr4A20 SER 18 HB3 -0.17 0.04 0.02 -0.04 3.93 3.78 2cr4A20 VAL 19 H 0.01 0.02 0.07 -0.55 8.24 7.79 2cr4A20 VAL 19 HA 0.07 0.08 0.49 -0.75 4.13 4.02 2cr4A20 VAL 19 HB -0.20 -0.16 0.16 -0.04 2.12 1.88 2cr4A20 VAL 19 HG13 -0.22 0.07 0.20 -0.04 0.97 0.98 2cr4A20 VAL 19 HG23 -0.65 0.07 0.06 -0.04 0.95 0.38 2cr4A20 PHE 20 H 0.12 0.07 -0.14 -0.55 8.34 7.84 2cr4A20 PHE 20 HA 0.05 0.33 0.57 -0.75 4.62 4.81 2cr4A20 PHE 20 HB2 0.01 -0.01 0.07 -0.04 3.15 3.18 2cr4A20 PHE 20 HB3 0.01 0.03 -0.00 -0.04 3.06 3.06 2cr4A20 PHE 20 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 2cr4A20 PHE 20 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.24 2cr4A20 PHE 20 HZ -0.03 -0.07 -0.03 -0.04 7.32 7.15 2cr4A20 VAL 21 H 0.12 0.46 0.44 -0.55 8.24 8.71 2cr4A20 VAL 21 HA 0.15 0.18 0.78 -0.75 4.13 4.49 2cr4A20 VAL 21 HB 0.26 0.15 0.05 -0.04 2.12 2.54 2cr4A20 VAL 21 HG13 0.04 -0.02 0.09 -0.04 0.97 1.05 2cr4A20 VAL 21 HG23 0.10 -0.07 0.01 -0.04 0.95 0.96 2cr4A20 ASN 22 H 0.08 0.21 0.12 -0.55 8.53 8.39 2cr4A20 ASN 22 HA 0.05 0.17 0.58 -0.75 4.76 4.81 2cr4A20 ASN 22 HB2 0.04 0.05 0.10 -0.04 2.88 3.04 2cr4A20 ASN 22 HB3 0.04 -0.01 0.12 -0.04 2.79 2.90 2cr4A20 ASN 22 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 2cr4A20 ASN 22 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 2cr4A20 THR 23 H 0.05 0.14 -0.80 -0.55 8.28 7.12 2cr4A20 THR 23 HA 0.01 0.17 0.87 -0.75 4.39 4.69 2cr4A20 THR 23 HB 0.02 0.04 -0.04 -0.04 4.32 4.30 2cr4A20 THR 23 HG23 -0.01 0.04 0.08 -0.04 1.22 1.28 2cr4A20 THR 24 H 0.00 0.22 0.07 -0.55 8.28 8.02 2cr4A20 THR 24 HA -0.00 0.28 0.55 -0.75 4.39 4.46 2cr4A20 THR 24 HB -0.00 0.06 0.01 -0.04 4.32 4.34 2cr4A20 THR 24 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 2cr4A20 GLU 25 H -0.02 0.16 -0.73 -0.55 8.60 7.46 2cr4A20 GLU 25 HA -0.02 0.26 0.78 -0.75 4.29 4.56 2cr4A20 GLU 25 HB2 -0.03 -0.09 -0.07 -0.04 2.09 1.86 2cr4A20 GLU 25 HB3 -0.02 -0.15 0.13 -0.04 1.99 1.90 2cr4A20 GLU 25 HG2 -0.01 -0.06 -0.69 -0.04 2.34 1.53 2cr4A20 GLU 25 HG3 -0.01 0.02 -0.11 -0.04 2.34 2.20 2cr4A20 SER 26 H -0.04 0.09 0.15 -0.55 8.46 8.12 2cr4A20 SER 26 HA -0.07 0.28 0.89 -0.75 4.49 4.83 2cr4A20 SER 26 HB2 -0.05 0.07 -0.04 -0.04 3.95 3.88 2cr4A20 SER 26 HB3 -0.04 0.08 -0.06 -0.04 3.93 3.87 2cr4A20 CYS 27 H -0.04 0.06 0.14 -0.55 8.50 8.12 2cr4A20 CYS 27 HA -0.04 0.15 0.37 -0.75 4.58 4.31 2cr4A20 CYS 27 HB2 -0.02 -0.04 0.08 -0.04 2.97 2.94 2cr4A20 CYS 27 HB3 -0.02 0.10 0.02 -0.04 2.97 3.03 2cr4A20 GLU 28 H -0.05 -0.01 -0.34 -0.55 8.60 7.65 2cr4A20 GLU 28 HA -0.04 0.13 0.33 -0.75 4.29 3.96 2cr4A20 GLU 28 HB2 -0.02 0.04 -0.00 -0.04 2.09 2.06 2cr4A20 GLU 28 HB3 -0.04 -0.06 -0.08 -0.04 1.99 1.76 2cr4A20 GLU 28 HG2 -0.02 0.03 -0.26 -0.04 2.34 2.04 2cr4A20 GLU 28 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.23 2cr4A20 VAL 29 H -0.12 0.11 -0.35 -0.55 8.24 7.34 2cr4A20 VAL 29 HA -0.24 0.02 0.32 -0.75 4.13 3.47 2cr4A20 VAL 29 HB -0.28 0.12 0.08 -0.04 2.12 2.00 2cr4A20 VAL 29 HG13 -0.72 -0.01 -0.11 -0.04 0.97 0.10 2cr4A20 VAL 29 HG23 -0.12 0.04 0.07 -0.04 0.95 0.90 2cr4A20 GLU 30 H -0.21 0.41 -0.28 -0.55 8.60 7.97 2cr4A20 GLU 30 HA -0.34 0.01 0.27 -0.75 4.29 3.48 2cr4A20 GLU 30 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.02 2cr4A20 GLU 30 HB3 -0.05 0.14 0.07 -0.04 1.99 2.11 2cr4A20 GLU 30 HG2 0.08 0.04 -0.16 -0.04 2.34 2.26 2cr4A20 GLU 30 HG3 0.33 -0.05 -0.03 -0.04 2.34 2.55 2cr4A20 ARG 31 H -0.10 0.35 -0.35 -0.55 8.46 7.81 2cr4A20 ARG 31 HA -0.04 0.06 0.45 -0.75 4.34 4.05 2cr4A20 ARG 31 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.92 2cr4A20 ARG 31 HB3 -0.03 0.08 0.18 -0.04 1.80 1.99 2cr4A20 ARG 31 HG2 -0.01 -0.01 -0.20 -0.04 1.67 1.41 2cr4A20 ARG 31 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2cr4A20 ARG 31 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2cr4A20 ARG 31 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.10 2cr4A20 LEU 32 H -0.06 0.61 -0.00 -0.55 8.37 8.37 2cr4A20 LEU 32 HA 0.06 0.00 0.38 -0.75 4.35 4.04 2cr4A20 LEU 32 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 2cr4A20 LEU 32 HB3 0.25 -0.02 0.01 -0.04 1.64 1.84 2cr4A20 LEU 32 HG -0.02 0.22 -0.11 -0.04 1.64 1.70 2cr4A20 LEU 32 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 2cr4A20 LEU 32 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2cr4A20 PHE 33 H 0.15 0.62 -0.07 -0.55 8.34 8.48 2cr4A20 PHE 33 HA -0.03 -0.04 0.28 -0.75 4.62 4.07 2cr4A20 PHE 33 HB2 -0.38 0.16 0.05 -0.04 3.15 2.94 2cr4A20 PHE 33 HB3 -0.54 -0.04 -0.08 -0.04 3.06 2.37 2cr4A20 PHE 33 HD2 -0.41 -0.07 -0.03 -0.04 7.28 6.73 2cr4A20 PHE 33 HE2 -0.44 0.06 -0.13 -0.04 7.38 6.83 2cr4A20 PHE 33 HZ -0.10 0.03 -0.19 -0.04 7.32 7.01 2cr4A20 LYS 34 H -0.10 0.32 -0.33 -0.55 8.42 7.77 2cr4A20 LYS 34 HA -0.15 -0.07 0.17 -0.75 4.32 3.52 2cr4A20 LYS 34 HB2 -0.07 0.09 0.06 -0.04 1.87 1.91 2cr4A20 LYS 34 HB3 -0.07 0.13 -0.12 -0.04 1.79 1.68 2cr4A20 LYS 34 HG2 -0.19 0.01 0.02 -0.04 1.46 1.26 2cr4A20 LYS 34 HG3 -0.38 -0.09 0.03 -0.04 1.46 0.98 2cr4A20 LYS 34 HD2 -0.07 0.11 0.04 -0.04 1.69 1.73 2cr4A20 LYS 34 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2cr4A20 LYS 34 HE2 -0.17 -0.06 -0.02 -0.04 2.99 2.69 2cr4A20 LYS 34 HE3 0.12 -0.08 -0.05 -0.04 2.99 2.94 2cr4A20 ALA 35 H -0.01 0.43 -0.19 -0.55 8.40 8.08 2cr4A20 ALA 35 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2cr4A20 ALA 35 HB3 0.02 -0.04 0.12 -0.04 1.41 1.47 2cr4A20 THR 36 H 0.06 0.56 0.07 -0.55 8.28 8.43 2cr4A20 THR 36 HA -0.01 -0.05 0.29 -0.75 4.39 3.86 2cr4A20 THR 36 HB 0.07 -0.10 0.06 -0.04 4.32 4.31 2cr4A20 THR 36 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 2cr4A20 SER 37 H -0.03 0.15 -1.17 -0.55 8.46 6.86 2cr4A20 SER 37 HA -0.06 0.07 0.52 -0.75 4.49 4.26 2cr4A20 SER 37 HB2 -0.06 0.12 0.04 -0.04 3.95 4.01 2cr4A20 SER 37 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 2cr4A20 PRO 38 HA -0.03 0.13 0.46 -0.51 4.44 4.48 2cr4A20 PRO 38 HB2 -0.03 -0.01 0.06 -0.04 2.28 2.26 2cr4A20 PRO 38 HB3 -0.04 0.03 0.15 -0.04 2.02 2.12 2cr4A20 PRO 38 HG2 -0.04 0.00 0.07 -0.04 2.03 2.02 2cr4A20 PRO 38 HG3 -0.05 0.03 0.12 -0.04 2.03 2.09 2cr4A20 PRO 38 HD2 -0.05 0.07 0.26 -0.04 3.68 3.92 2cr4A20 PRO 38 HD3 -0.06 0.25 0.30 -0.04 3.65 4.10 2cr4A20 ARG 39 H -0.03 0.08 -0.39 -0.55 8.46 7.57 2cr4A20 ARG 39 HA -0.01 0.22 0.86 -0.75 4.34 4.65 2cr4A20 ARG 39 HB2 -0.02 0.03 0.04 -0.04 1.90 1.92 2cr4A20 ARG 39 HB3 -0.01 0.00 0.15 -0.04 1.80 1.91 2cr4A20 ARG 39 HG2 -0.01 0.06 -0.05 -0.04 1.67 1.64 2cr4A20 ARG 39 HG3 -0.02 -0.04 -0.17 -0.04 1.67 1.40 2cr4A20 ARG 39 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2cr4A20 ARG 39 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 2cr4A20 GLY 40 H -0.03 0.42 -0.28 -0.55 8.43 8.00 2cr4A20 GLY 40 HA2 -0.03 0.39 0.35 -0.51 4.01 4.22 2cr4A20 GLY 40 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.78 2cr4A20 GLU 41 H -0.05 -0.01 -0.40 -0.55 8.60 7.59 2cr4A20 GLU 41 HA -0.07 0.11 0.67 -0.75 4.29 4.25 2cr4A20 GLU 41 HB2 0.03 0.01 -0.02 -0.04 2.09 2.07 2cr4A20 GLU 41 HB3 0.02 0.10 -0.11 -0.04 1.99 1.96 2cr4A20 GLU 41 HG2 -0.01 0.16 -0.23 -0.04 2.34 2.23 2cr4A20 GLU 41 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.22 2cr4A20 PRO 42 HA -0.21 0.12 0.36 -0.51 4.44 4.20 2cr4A20 PRO 42 HB2 -0.86 0.02 -0.12 -0.04 2.28 1.28 2cr4A20 PRO 42 HB3 -0.52 0.01 -0.15 -0.04 2.02 1.32 2cr4A20 PRO 42 HG2 -1.35 -0.02 -0.08 -0.04 2.03 0.54 2cr4A20 PRO 42 HG3 -1.85 0.03 -0.08 -0.04 2.03 0.08 2cr4A20 PRO 42 HD2 -0.21 0.13 0.16 -0.04 3.68 3.72 2cr4A20 PRO 42 HD3 -0.36 0.12 -0.02 -0.04 3.65 3.34 2cr4A20 GLN 43 H -0.08 0.15 0.13 -0.55 8.47 8.13 2cr4A20 GLN 43 HA 0.11 0.15 0.76 -0.75 4.36 4.62 2cr4A20 GLN 43 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 2cr4A20 GLN 43 HB3 0.16 0.07 -0.04 -0.04 2.02 2.17 2cr4A20 GLN 43 HG2 0.04 -0.02 0.03 -0.04 2.40 2.41 2cr4A20 GLN 43 HG3 -0.01 0.05 -0.06 -0.04 2.39 2.33 2cr4A20 GLN 43 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 2cr4A20 GLN 43 HE22 -0.13 0.08 0.01 -0.04 7.69 7.61 2cr4A20 ASP 44 H 0.20 0.17 0.16 -0.55 8.40 8.38 2cr4A20 ASP 44 HA 0.35 -0.10 0.45 -0.75 4.63 4.57 2cr4A20 ASP 44 HB2 0.14 0.01 0.16 -0.04 2.71 2.98 2cr4A20 ASP 44 HB3 0.12 0.04 0.18 -0.04 2.70 3.00 2cr4A20 GLY 45 H 0.25 0.22 0.37 -0.55 8.43 8.72 2cr4A20 GLY 45 HA2 0.07 0.15 0.48 -0.51 4.01 4.20 2cr4A20 GLY 45 HA3 0.03 0.08 0.97 -0.51 4.01 4.58 2cr4A20 LEU 46 H 0.30 0.31 0.13 -0.55 8.37 8.57 2cr4A20 LEU 46 HA 0.01 0.42 0.50 -0.75 4.35 4.53 2cr4A20 LEU 46 HB2 0.00 0.22 0.19 -0.04 1.64 2.01 2cr4A20 LEU 46 HB3 0.08 -0.17 0.15 -0.04 1.64 1.67 2cr4A20 LEU 46 HG -0.88 -0.04 -0.16 -0.04 1.64 0.52 2cr4A20 LEU 46 HD13 -0.16 0.07 -0.02 -0.04 0.93 0.78 2cr4A20 LEU 46 HD23 -0.65 -0.03 -0.00 -0.04 0.89 0.17 2cr4A20 TYR 47 H -0.12 0.53 0.45 -0.55 8.29 8.60 2cr4A20 TYR 47 HA 0.19 0.21 1.12 -0.75 4.56 5.33 2cr4A20 TYR 47 HB2 0.01 -0.04 0.00 -0.04 3.06 3.00 2cr4A20 TYR 47 HB3 0.02 0.04 -0.07 -0.04 2.98 2.92 2cr4A20 TYR 47 HD2 -0.03 0.21 -0.15 -0.04 7.15 7.14 2cr4A20 TYR 47 HE2 -0.04 0.02 -0.42 -0.04 6.85 6.37 2cr4A20 CYS 48 H 0.24 0.48 0.30 -0.55 8.50 8.97 2cr4A20 CYS 48 HA -0.05 0.02 0.69 -0.75 4.58 4.49 2cr4A20 CYS 48 HB2 0.23 0.15 0.29 -0.04 2.97 3.59 2cr4A20 CYS 48 HB3 0.19 0.01 -0.24 -0.04 2.97 2.89 2cr4A20 ILE 49 H -0.04 0.47 0.04 -0.55 8.25 8.17 2cr4A20 ILE 49 HA -0.04 0.17 0.93 -0.75 4.18 4.48 2cr4A20 ILE 49 HB -0.54 -0.06 0.00 -0.04 1.89 1.25 2cr4A20 ILE 49 HG12 -0.13 0.04 -0.11 -0.04 1.49 1.25 2cr4A20 ILE 49 HG13 -0.17 -0.09 -0.70 -0.04 1.21 0.20 2cr4A20 ILE 49 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 2cr4A20 ILE 49 HD13 -0.44 -0.01 -0.09 -0.04 0.88 0.29 2cr4A20 ARG 50 H -0.01 0.46 0.28 -0.55 8.46 8.64 2cr4A20 ARG 50 HA 0.04 0.22 1.08 -0.75 4.34 4.93 2cr4A20 ARG 50 HB2 -0.00 0.31 0.33 -0.04 1.90 2.49 2cr4A20 ARG 50 HB3 -0.01 -0.13 0.13 -0.04 1.80 1.74 2cr4A20 ARG 50 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.63 2cr4A20 ARG 50 HG3 -0.02 0.03 -0.16 -0.04 1.67 1.48 2cr4A20 ARG 50 HD2 -0.03 0.06 -0.00 -0.04 3.22 3.21 2cr4A20 ARG 50 HD3 -0.05 -0.07 0.14 -0.04 3.22 3.20 2cr4A20 ASN 51 H 0.02 0.23 0.17 -0.55 8.53 8.40 2cr4A20 ASN 51 HA 0.01 0.08 0.63 -0.75 4.76 4.73 2cr4A20 ASN 51 HB2 0.02 -0.06 -0.05 -0.04 2.88 2.74 2cr4A20 ASN 51 HB3 0.01 0.14 0.07 -0.04 2.79 2.96 2cr4A20 ASN 51 HD21 0.05 0.10 0.07 -0.04 7.03 7.21 2cr4A20 ASN 51 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 2cr4A20 SER 52 H -0.00 0.33 0.16 -0.55 8.46 8.40 2cr4A20 SER 52 HA -0.02 0.20 0.72 -0.75 4.49 4.63 2cr4A20 SER 52 HB2 -0.05 -0.00 -0.35 -0.04 3.95 3.52 2cr4A20 SER 52 HB3 -0.02 0.03 -0.23 -0.04 3.93 3.67 2cr4A20 SER 53 H -0.02 0.12 0.01 -0.55 8.46 8.03 2cr4A20 SER 53 HA -0.00 0.18 0.52 -0.75 4.49 4.44 2cr4A20 SER 53 HB2 -0.00 0.01 0.19 -0.04 3.95 4.11 2cr4A20 SER 53 HB3 -0.01 0.03 0.10 -0.04 3.93 4.00 2cr4A20 THR 54 H -0.00 0.52 -0.75 -0.55 8.28 7.50 2cr4A20 THR 54 HA 0.01 0.17 0.68 -0.75 4.39 4.48 2cr4A20 THR 54 HB 0.01 -0.12 0.06 -0.04 4.32 4.23 2cr4A20 THR 54 HG23 0.01 0.08 -0.17 -0.04 1.22 1.09 2cr4A20 LYS 55 H 0.01 0.12 0.11 -0.55 8.42 8.11 2cr4A20 LYS 55 HA 0.01 0.11 0.45 -0.75 4.32 4.13 2cr4A20 LYS 55 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2cr4A20 LYS 55 HB3 0.02 -0.04 0.15 -0.04 1.79 1.87 2cr4A20 LYS 55 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2cr4A20 LYS 55 HG3 0.02 0.02 -0.17 -0.04 1.46 1.29 2cr4A20 LYS 55 HD2 0.01 0.03 0.08 -0.04 1.69 1.77 2cr4A20 LYS 55 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2cr4A20 LYS 55 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 2cr4A20 LYS 55 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2cr4A20 SER 56 H 0.02 0.09 -0.03 -0.55 8.46 8.00 2cr4A20 SER 56 HA 0.03 0.20 0.85 -0.75 4.49 4.82 2cr4A20 SER 56 HB2 0.04 0.01 0.02 -0.04 3.95 3.99 2cr4A20 SER 56 HB3 0.03 0.01 -0.14 -0.04 3.93 3.78 2cr4A20 GLY 57 H 0.03 0.20 0.07 -0.55 8.43 8.17 2cr4A20 GLY 57 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2cr4A20 GLY 57 HA3 -0.00 0.16 0.66 -0.51 4.01 4.32 2cr4A20 LYS 58 H -0.02 0.29 0.21 -0.55 8.42 8.35 2cr4A20 LYS 58 HA -0.01 0.21 0.98 -0.75 4.32 4.74 2cr4A20 LYS 58 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 2cr4A20 LYS 58 HB3 -0.03 0.04 -0.04 -0.04 1.79 1.72 2cr4A20 LYS 58 HG2 0.03 -0.09 -0.36 -0.04 1.46 1.00 2cr4A20 LYS 58 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.33 2cr4A20 LYS 58 HD2 0.05 0.07 -0.30 -0.04 1.69 1.48 2cr4A20 LYS 58 HD3 0.04 0.02 -0.12 -0.04 1.68 1.57 2cr4A20 LYS 58 HE2 0.25 -0.04 -0.11 -0.04 2.99 3.04 2cr4A20 LYS 58 HE3 0.15 0.07 -0.15 -0.04 2.99 3.02 2cr4A20 VAL 59 H -0.03 0.85 0.22 -0.55 8.24 8.73 2cr4A20 VAL 59 HA -0.07 0.05 0.94 -0.75 4.13 4.30 2cr4A20 VAL 59 HB -0.03 0.11 -0.11 -0.04 2.12 2.05 2cr4A20 VAL 59 HG13 -0.03 0.00 -0.38 -0.04 0.97 0.52 2cr4A20 VAL 59 HG23 -0.08 -0.02 -0.43 -0.04 0.95 0.38 2cr4A20 LEU 60 H 0.01 0.66 0.23 -0.55 8.37 8.72 2cr4A20 LEU 60 HA 0.02 0.14 0.77 -0.75 4.35 4.52 2cr4A20 LEU 60 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.62 2cr4A20 LEU 60 HB3 0.05 0.12 0.20 -0.04 1.64 1.97 2cr4A20 LEU 60 HG 0.02 -0.05 -0.46 -0.04 1.64 1.12 2cr4A20 LEU 60 HD13 0.03 0.06 -0.04 -0.04 0.93 0.94 2cr4A20 LEU 60 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.49 2cr4A20 VAL 61 H 0.08 0.43 0.27 -0.55 8.24 8.48 2cr4A20 VAL 61 HA 0.14 0.42 1.12 -0.75 4.13 5.06 2cr4A20 VAL 61 HB 0.02 -0.08 0.12 -0.04 2.12 2.14 2cr4A20 VAL 61 HG13 -0.05 0.01 -0.15 -0.04 0.97 0.74 2cr4A20 VAL 61 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2cr4A20 VAL 62 H 0.21 0.25 0.17 -0.55 8.24 8.32 2cr4A20 VAL 62 HA 0.30 0.22 0.98 -0.75 4.13 4.88 2cr4A20 VAL 62 HB 0.06 -0.04 -0.10 -0.04 2.12 1.99 2cr4A20 VAL 62 HG13 0.08 0.04 -0.25 -0.04 0.97 0.80 2cr4A20 VAL 62 HG23 -0.08 0.01 -0.21 -0.04 0.95 0.62 2cr4A20 TRP 63 H 0.43 0.59 0.11 -0.55 7.97 8.56 2cr4A20 TRP 63 HA 0.12 0.11 0.79 -0.75 4.62 4.88 2cr4A20 TRP 63 HB2 0.54 0.04 0.02 -0.04 3.23 3.79 2cr4A20 TRP 63 HB3 0.19 -0.05 0.24 -0.04 3.23 3.58 2cr4A20 TRP 63 HD1 0.09 -0.12 -0.29 -0.04 7.22 6.86 2cr4A20 TRP 63 HE1 0.07 0.09 -0.19 -0.04 10.20 10.13 2cr4A20 TRP 63 HE3 0.01 -0.02 -0.23 -0.04 7.59 7.31 2cr4A20 TRP 63 HZ2 0.05 0.07 -0.08 -0.04 7.44 7.44 2cr4A20 TRP 63 HZ3 -0.03 -0.03 -0.21 -0.04 7.13 6.82 2cr4A20 TRP 63 HH2 0.02 0.12 -0.15 -0.04 7.19 7.15 2cr4A20 ASP 64 H -0.50 0.84 0.28 -0.55 8.40 8.47 2cr4A20 ASP 64 HA -0.23 0.12 0.73 -0.75 4.63 4.50 2cr4A20 ASP 64 HB2 -0.11 0.08 0.01 -0.04 2.71 2.65 2cr4A20 ASP 64 HB3 -0.28 -0.00 0.21 -0.04 2.70 2.59 2cr4A20 GLU 65 H -0.27 0.37 0.00 -0.55 8.60 8.16 2cr4A20 GLU 65 HA -0.22 0.11 0.29 -0.75 4.29 3.72 2cr4A20 GLU 65 HB2 0.42 0.05 0.02 -0.04 2.09 2.53 2cr4A20 GLU 65 HB3 0.09 -0.04 0.15 -0.04 1.99 2.15 2cr4A20 GLU 65 HG2 0.10 0.02 -0.13 -0.04 2.34 2.29 2cr4A20 GLU 65 HG3 0.19 0.05 0.09 -0.04 2.34 2.62 2cr4A20 THR 66 H -0.10 -0.00 -0.52 -0.55 8.28 7.10 2cr4A20 THR 66 HA -0.01 0.12 0.41 -0.75 4.39 4.15 2cr4A20 THR 66 HB -0.00 0.05 0.03 -0.04 4.32 4.36 2cr4A20 THR 66 HG23 0.02 0.00 0.03 -0.04 1.22 1.23 2cr4A20 SER 67 H -0.17 0.35 -0.14 -0.55 8.46 7.95 2cr4A20 SER 67 HA -0.08 0.23 0.86 -0.75 4.49 4.75 2cr4A20 SER 67 HB2 -0.10 -0.05 0.04 -0.04 3.95 3.79 2cr4A20 SER 67 HB3 -0.10 0.01 0.10 -0.04 3.93 3.90 2cr4A20 ASN 68 H -0.28 0.16 -0.23 -0.55 8.53 7.64 2cr4A20 ASN 68 HA -0.53 -0.04 0.20 -0.75 4.76 3.63 2cr4A20 ASN 68 HB2 0.02 0.04 -0.10 -0.04 2.88 2.80 2cr4A20 ASN 68 HB3 -0.02 0.10 0.01 -0.04 2.79 2.84 2cr4A20 ASN 68 HD21 0.12 0.01 0.15 -0.04 7.03 7.27 2cr4A20 ASN 68 HD22 0.27 -0.01 0.05 -0.04 7.74 8.02 2cr4A20 LYS 69 H -0.73 0.21 -0.22 -0.55 8.42 7.12 2cr4A20 LYS 69 HA -0.21 0.16 0.75 -0.75 4.32 4.27 2cr4A20 LYS 69 HB2 -0.10 -0.02 0.07 -0.04 1.87 1.78 2cr4A20 LYS 69 HB3 -0.13 0.18 -0.16 -0.04 1.79 1.64 2cr4A20 LYS 69 HG2 -0.18 -0.06 -0.18 -0.04 1.46 1.00 2cr4A20 LYS 69 HG3 -0.15 -0.07 -0.27 -0.04 1.46 0.94 2cr4A20 LYS 69 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 2cr4A20 LYS 69 HD3 -0.07 -0.05 -0.05 -0.04 1.68 1.47 2cr4A20 LYS 69 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.78 2cr4A20 LYS 69 HE3 -0.06 0.14 -0.08 -0.04 2.99 2.95 2cr4A20 VAL 70 H -0.04 0.16 0.14 -0.55 8.24 7.94 2cr4A20 VAL 70 HA 0.02 0.24 0.98 -0.75 4.13 4.62 2cr4A20 VAL 70 HB -0.00 0.07 -0.02 -0.04 2.12 2.13 2cr4A20 VAL 70 HG13 0.19 -0.02 -0.17 -0.04 0.97 0.93 2cr4A20 VAL 70 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 2cr4A20 ARG 71 H 0.06 0.53 0.30 -0.55 8.46 8.80 2cr4A20 ARG 71 HA -0.04 0.18 0.95 -0.75 4.34 4.67 2cr4A20 ARG 71 HB2 0.24 -0.07 0.02 -0.04 1.90 2.06 2cr4A20 ARG 71 HB3 -0.11 0.08 -0.00 -0.04 1.80 1.73 2cr4A20 ARG 71 HG2 0.02 -0.07 -0.38 -0.04 1.67 1.19 2cr4A20 ARG 71 HG3 0.10 -0.01 -0.12 -0.04 1.67 1.59 2cr4A20 ARG 71 HD2 0.03 0.08 -0.01 -0.04 3.22 3.28 2cr4A20 ARG 71 HD3 -0.01 0.06 -0.09 -0.04 3.22 3.15 2cr4A20 ASN 72 H -0.17 0.19 0.14 -0.55 8.53 8.15 2cr4A20 ASN 72 HA -0.02 0.20 0.89 -0.75 4.76 5.08 2cr4A20 ASN 72 HB2 -0.09 -0.02 -0.06 -0.04 2.88 2.67 2cr4A20 ASN 72 HB3 -0.06 0.00 -0.04 -0.04 2.79 2.65 2cr4A20 ASN 72 HD21 -0.06 -0.01 -0.10 -0.04 7.03 6.82 2cr4A20 ASN 72 HD22 -0.07 0.05 0.05 -0.04 7.74 7.72 2cr4A20 TYR 73 H 0.09 0.61 0.13 -0.55 8.29 8.58 2cr4A20 TYR 73 HA -0.02 0.17 0.97 -0.75 4.56 4.93 2cr4A20 TYR 73 HB2 -0.04 0.13 0.18 -0.04 3.06 3.29 2cr4A20 TYR 73 HB3 -0.03 -0.03 0.04 -0.04 2.98 2.92 2cr4A20 TYR 73 HD2 -0.03 0.01 -0.16 -0.04 7.15 6.93 2cr4A20 TYR 73 HE2 -0.05 0.01 -0.12 -0.04 6.85 6.65 2cr4A20 ARG 74 H -0.08 0.19 0.03 -0.55 8.46 8.05 2cr4A20 ARG 74 HA -0.19 -0.01 0.46 -0.75 4.34 3.85 2cr4A20 ARG 74 HB2 -0.23 -0.01 0.08 -0.04 1.90 1.70 2cr4A20 ARG 74 HB3 -0.47 0.05 0.15 -0.04 1.80 1.49 2cr4A20 ARG 74 HG2 -1.77 -0.02 -0.26 -0.04 1.67 -0.42 2cr4A20 ARG 74 HG3 -0.48 0.02 -0.06 -0.04 1.67 1.12 2cr4A20 ARG 74 HD2 -0.19 -0.02 -0.03 -0.04 3.22 2.94 2cr4A20 ARG 74 HD3 -0.32 0.02 -0.03 -0.04 3.22 2.84 2cr4A20 ILE 75 H -0.21 0.50 0.41 -0.55 8.25 8.40 2cr4A20 ILE 75 HA -0.09 0.17 0.81 -0.75 4.18 4.32 2cr4A20 ILE 75 HB -0.08 0.04 0.19 -0.04 1.89 2.00 2cr4A20 ILE 75 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 2cr4A20 ILE 75 HG13 -0.05 -0.01 0.01 -0.04 1.21 1.12 2cr4A20 ILE 75 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 2cr4A20 ILE 75 HD13 -0.09 -0.04 -0.23 -0.04 0.88 0.48 2cr4A20 PHE 76 H -0.35 0.55 0.21 -0.55 8.34 8.20 2cr4A20 PHE 76 HA -0.13 0.03 0.43 -0.75 4.62 4.19 2cr4A20 PHE 76 HB2 -2.40 0.07 0.03 -0.04 3.15 0.80 2cr4A20 PHE 76 HB3 -0.44 -0.08 0.01 -0.04 3.06 2.51 2cr4A20 PHE 76 HD2 -0.23 0.07 0.00 -0.04 7.28 7.08 2cr4A20 PHE 76 HE2 0.03 0.09 0.03 -0.04 7.38 7.48 2cr4A20 PHE 76 HZ 0.03 -0.03 0.01 -0.04 7.32 7.29 2cr4A20 GLU 77 H 0.19 0.15 0.07 -0.55 8.60 8.46 2cr4A20 GLU 77 HA 0.18 0.25 0.81 -0.75 4.29 4.77 2cr4A20 GLU 77 HB2 0.17 0.06 -0.09 -0.04 2.09 2.18 2cr4A20 GLU 77 HB3 0.12 -0.01 0.17 -0.04 1.99 2.23 2cr4A20 GLU 77 HG2 0.05 -0.10 -0.26 -0.04 2.34 1.99 2cr4A20 GLU 77 HG3 0.06 0.03 -0.15 -0.04 2.34 2.25 2cr4A20 LYS 78 H 0.35 0.61 0.06 -0.55 8.42 8.89 2cr4A20 LYS 78 HA 0.13 0.16 0.96 -0.75 4.32 4.81 2cr4A20 LYS 78 HB2 0.22 0.01 -0.09 -0.04 1.87 1.97 2cr4A20 LYS 78 HB3 0.14 0.07 -0.04 -0.04 1.79 1.92 2cr4A20 LYS 78 HG2 -0.07 0.04 -0.40 -0.04 1.46 0.99 2cr4A20 LYS 78 HG3 -0.02 -0.08 -0.03 -0.04 1.46 1.29 2cr4A20 LYS 78 HD2 -0.48 0.02 -0.19 -0.04 1.69 0.99 2cr4A20 LYS 78 HD3 -0.18 0.02 -0.14 -0.04 1.68 1.33 2cr4A20 LYS 78 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.82 2cr4A20 LYS 78 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 2cr4A20 ASP 79 H 0.02 0.19 0.11 -0.55 8.40 8.17 2cr4A20 ASP 79 HA -0.01 0.04 0.29 -0.75 4.63 4.20 2cr4A20 ASP 79 HB2 -0.04 0.13 -0.31 -0.04 2.71 2.46 2cr4A20 ASP 79 HB3 -0.04 0.03 0.15 -0.04 2.70 2.80 2cr4A20 SER 80 H -0.00 0.01 -0.55 -0.55 8.46 7.37 2cr4A20 SER 80 HA -0.07 -0.02 0.13 -0.75 4.49 3.78 2cr4A20 SER 80 HB2 -0.05 0.23 -0.20 -0.04 3.95 3.89 2cr4A20 SER 80 HB3 -0.07 0.00 0.22 -0.04 3.93 4.04 2cr4A20 LYS 81 H -0.04 0.31 -0.41 -0.55 8.42 7.72 2cr4A20 LYS 81 HA -0.33 0.20 0.66 -0.75 4.32 4.10 2cr4A20 LYS 81 HB2 -0.01 0.05 -0.17 -0.04 1.87 1.70 2cr4A20 LYS 81 HB3 -0.03 -0.21 -0.60 -0.04 1.79 0.90 2cr4A20 LYS 81 HG2 -0.09 0.24 -0.44 -0.04 1.46 1.13 2cr4A20 LYS 81 HG3 -0.06 0.22 -0.35 -0.04 1.46 1.23 2cr4A20 LYS 81 HD2 -0.08 -0.03 -0.22 -0.04 1.69 1.31 2cr4A20 LYS 81 HD3 -0.05 -0.20 -0.09 -0.04 1.68 1.30 2cr4A20 LYS 81 HE2 -0.06 0.03 -0.05 -0.04 2.99 2.87 2cr4A20 LYS 81 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.81 2cr4A20 PHE 82 H -0.40 0.37 0.08 -0.55 8.34 7.84 2cr4A20 PHE 82 HA 0.13 0.36 0.61 -0.75 4.62 4.96 2cr4A20 PHE 82 HB2 0.15 -0.07 0.02 -0.04 3.15 3.22 2cr4A20 PHE 82 HB3 0.09 0.04 0.00 -0.04 3.06 3.16 2cr4A20 PHE 82 HD2 0.08 0.02 -0.12 -0.04 7.28 7.22 2cr4A20 PHE 82 HE2 0.07 -0.09 0.03 -0.04 7.38 7.36 2cr4A20 PHE 82 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 2cr4A20 TYR 83 H 0.17 0.57 0.27 -0.55 8.29 8.75 2cr4A20 TYR 83 HA 0.36 0.12 0.82 -0.75 4.56 5.10 2cr4A20 TYR 83 HB2 0.14 0.19 0.10 -0.04 3.06 3.45 2cr4A20 TYR 83 HB3 0.11 -0.01 -0.26 -0.04 2.98 2.78 2cr4A20 TYR 83 HD2 0.14 -0.03 -0.41 -0.04 7.15 6.81 2cr4A20 TYR 83 HE2 -0.18 0.04 -0.34 -0.04 6.85 6.34 2cr4A20 LEU 84 H 0.48 0.11 0.22 -0.55 8.37 8.64 2cr4A20 LEU 84 HA 0.33 0.36 1.01 -0.75 4.35 5.30 2cr4A20 LEU 84 HB2 0.32 -0.02 0.08 -0.04 1.64 1.97 2cr4A20 LEU 84 HB3 0.29 0.04 0.06 -0.04 1.64 1.99 2cr4A20 LEU 84 HG 0.37 -0.06 -0.06 -0.04 1.64 1.84 2cr4A20 LEU 84 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2cr4A20 LEU 84 HD23 0.13 0.06 -0.22 -0.04 0.89 0.82 2cr4A20 GLU 85 H 0.41 -0.01 0.18 -0.55 8.60 8.64 2cr4A20 GLU 85 HA 0.23 0.21 0.77 -0.75 4.29 4.74 2cr4A20 GLU 85 HB2 0.14 0.01 0.03 -0.04 2.09 2.23 2cr4A20 GLU 85 HB3 0.22 0.05 0.09 -0.04 1.99 2.31 2cr4A20 GLU 85 HG2 0.26 0.04 0.22 -0.04 2.34 2.82 2cr4A20 GLU 85 HG3 0.11 -0.17 -0.03 -0.04 2.34 2.21 2cr4A20 GLY 86 H 0.23 0.17 0.00 -0.55 8.43 8.29 2cr4A20 GLY 86 HA2 -0.81 0.06 0.12 -0.51 4.01 2.87 2cr4A20 GLY 86 HA3 -0.17 0.14 0.68 -0.51 4.01 4.16 2cr4A20 GLU 87 H -0.13 0.20 0.01 -0.55 8.60 8.14 2cr4A20 GLU 87 HA -0.16 0.05 0.28 -0.75 4.29 3.71 2cr4A20 GLU 87 HB2 -0.08 0.04 0.02 -0.04 2.09 2.03 2cr4A20 GLU 87 HB3 -0.08 0.02 0.10 -0.04 1.99 1.99 2cr4A20 GLU 87 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 2cr4A20 GLU 87 HG3 -0.04 0.01 -0.12 -0.04 2.34 2.15 2cr4A20 VAL 88 H -0.06 -0.10 -0.65 -0.55 8.24 6.89 2cr4A20 VAL 88 HA -0.21 0.13 0.74 -0.75 4.13 4.03 2cr4A20 VAL 88 HB 0.01 -0.13 0.13 -0.04 2.12 2.09 2cr4A20 VAL 88 HG13 -0.38 0.03 -0.06 -0.04 0.97 0.52 2cr4A20 VAL 88 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.84 2cr4A20 LEU 89 H -0.30 0.19 0.18 -0.55 8.37 7.90 2cr4A20 LEU 89 HA 0.06 0.16 0.86 -0.75 4.35 4.68 2cr4A20 LEU 89 HB2 -0.10 -0.04 -0.18 -0.04 1.64 1.29 2cr4A20 LEU 89 HB3 0.11 0.04 -0.30 -0.04 1.64 1.45 2cr4A20 LEU 89 HG -0.18 0.25 -0.53 -0.04 1.64 1.14 2cr4A20 LEU 89 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 2cr4A20 LEU 89 HD23 -0.11 0.01 -0.21 -0.04 0.89 0.53 2cr4A20 PHE 90 H 0.18 0.45 -0.07 -0.55 8.34 8.34 2cr4A20 PHE 90 HA -0.04 0.12 0.84 -0.75 4.62 4.78 2cr4A20 PHE 90 HB2 0.10 0.05 0.06 -0.04 3.15 3.32 2cr4A20 PHE 90 HB3 0.01 -0.06 0.03 -0.04 3.06 3.00 2cr4A20 PHE 90 HD2 -0.05 0.04 -0.15 -0.04 7.28 7.08 2cr4A20 PHE 90 HE2 -0.33 -0.01 -0.08 -0.04 7.38 6.92 2cr4A20 PHE 90 HZ -1.41 0.02 -0.06 -0.04 7.32 5.84 2cr4A20 VAL 91 H 0.03 0.21 0.11 -0.55 8.24 8.03 2cr4A20 VAL 91 HA -0.07 0.20 0.42 -0.75 4.13 3.93 2cr4A20 VAL 91 HB -0.01 0.01 0.16 -0.04 2.12 2.24 2cr4A20 VAL 91 HG13 0.04 -0.04 -0.06 -0.04 0.97 0.87 2cr4A20 VAL 91 HG23 -0.03 0.02 0.10 -0.04 0.95 1.01 2cr4A20 SER 92 H 0.17 0.04 -0.62 -0.55 8.46 7.51 2cr4A20 SER 92 HA 0.40 0.18 0.65 -0.75 4.49 4.97 2cr4A20 SER 92 HB2 0.18 -0.09 0.07 -0.04 3.95 4.07 2cr4A20 SER 92 HB3 0.13 0.22 -0.07 -0.04 3.93 4.17 2cr4A20 VAL 93 H 0.43 0.23 0.13 -0.55 8.24 8.48 2cr4A20 VAL 93 HA 0.08 0.10 0.34 -0.75 4.13 3.90 2cr4A20 VAL 93 HB 0.05 -0.02 0.08 -0.04 2.12 2.18 2cr4A20 VAL 93 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.80 2cr4A20 VAL 93 HG23 -0.42 0.02 0.05 -0.04 0.95 0.57 2cr4A20 GLY 94 H 0.09 0.07 -0.26 -0.55 8.43 7.78 2cr4A20 GLY 94 HA2 -0.02 0.15 0.26 -0.51 4.01 3.89 2cr4A20 GLY 94 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 2cr4A20 SER 95 H 0.03 0.09 -0.16 -0.55 8.46 7.88 2cr4A20 SER 95 HA -0.03 0.06 0.34 -0.75 4.49 4.12 2cr4A20 SER 95 HB2 0.13 -0.01 0.12 -0.04 3.95 4.16 2cr4A20 SER 95 HB3 0.22 0.05 -0.02 -0.04 3.93 4.15 2cr4A20 MET 96 H -0.20 0.31 -0.33 -0.55 8.47 7.69 2cr4A20 MET 96 HA -2.61 0.01 0.36 -0.75 4.52 1.52 2cr4A20 MET 96 HB2 -0.61 -0.02 0.06 -0.04 2.15 1.54 2cr4A20 MET 96 HB3 -0.36 0.15 0.16 -0.04 2.03 1.95 2cr4A20 MET 96 HG2 -0.34 0.01 -0.18 -0.04 2.63 2.08 2cr4A20 MET 96 HG3 -1.79 -0.02 -0.02 -0.04 2.56 0.70 2cr4A20 MET 96 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.98 2cr4A20 VAL 97 H -0.27 0.61 -0.02 -0.55 8.24 8.01 2cr4A20 VAL 97 HA -0.17 -0.02 0.38 -0.75 4.13 3.57 2cr4A20 VAL 97 HB -0.22 0.11 0.15 -0.04 2.12 2.11 2cr4A20 VAL 97 HG13 -0.24 -0.00 -0.06 -0.04 0.97 0.63 2cr4A20 VAL 97 HG23 -0.10 -0.05 -0.03 -0.04 0.95 0.73 2cr4A20 GLU 98 H -0.29 0.48 -0.12 -0.55 8.60 8.13 2cr4A20 GLU 98 HA -0.62 0.06 0.40 -0.75 4.29 3.39 2cr4A20 GLU 98 HB2 -0.10 0.04 0.03 -0.04 2.09 2.02 2cr4A20 GLU 98 HB3 -0.14 -0.03 0.07 -0.04 1.99 1.85 2cr4A20 GLU 98 HG2 -0.24 -0.00 0.03 -0.04 2.34 2.08 2cr4A20 GLU 98 HG3 -0.13 0.03 -0.09 -0.04 2.34 2.11 2cr4A20 HIS 99 H -0.18 0.52 -0.24 -0.55 8.41 7.96 2cr4A20 HIS 99 HA -0.10 0.03 0.49 -0.75 4.63 4.30 2cr4A20 HIS 99 HB2 0.09 -0.06 0.08 -0.04 3.26 3.33 2cr4A20 HIS 99 HB3 -0.45 0.12 0.23 -0.04 3.20 3.05 2cr4A20 HIS 99 HD2 -0.06 -0.02 0.00 -0.04 6.97 6.84 2cr4A20 HIS 99 HE1 0.24 -0.00 -0.06 -0.04 7.75 7.88 2cr4A20 TYR 100 H -0.21 0.73 0.08 -0.55 8.29 8.34 2cr4A20 TYR 100 HA 0.04 0.19 0.46 -0.75 4.56 4.49 2cr4A20 TYR 100 HB2 -0.12 0.05 0.10 -0.04 3.06 3.05 2cr4A20 TYR 100 HB3 -0.07 -0.07 -0.04 -0.04 2.98 2.76 2cr4A20 TYR 100 HD2 0.01 0.12 -0.07 -0.04 7.15 7.16 2cr4A20 TYR 100 HE2 0.09 -0.05 -0.04 -0.04 6.85 6.81 2cr4A20 HIS 101 H 0.09 0.49 -0.38 -0.55 8.41 8.06 2cr4A20 HIS 101 HA -0.06 -0.05 0.29 -0.75 4.63 4.05 2cr4A20 HIS 101 HB2 -0.05 0.27 0.11 -0.04 3.26 3.55 2cr4A20 HIS 101 HB3 -0.04 -0.07 -0.02 -0.04 3.20 3.03 2cr4A20 HIS 101 HD2 -0.16 -0.16 0.10 -0.04 6.97 6.70 2cr4A20 HIS 101 HE1 -0.02 -0.05 0.00 -0.04 7.75 7.64 2cr4A20 THR 102 H 0.05 0.19 -0.89 -0.55 8.28 7.09 2cr4A20 THR 102 HA 0.04 0.14 0.89 -0.75 4.39 4.71 2cr4A20 THR 102 HB 0.04 -0.03 -0.02 -0.04 4.32 4.28 2cr4A20 THR 102 HG23 -0.04 0.04 0.02 -0.04 1.22 1.19 2cr4A20 HIS 103 H 0.11 0.13 -0.00 -0.55 8.41 8.10 2cr4A20 HIS 103 HA 0.01 0.10 0.90 -0.75 4.63 4.88 2cr4A20 HIS 103 HB2 -0.24 0.08 0.10 -0.04 3.26 3.16 2cr4A20 HIS 103 HB3 0.14 0.01 0.05 -0.04 3.20 3.36 2cr4A20 HIS 103 HD2 -0.08 -0.01 -0.37 -0.04 6.97 6.47 2cr4A20 HIS 103 HE1 0.05 -0.05 -0.02 -0.04 7.75 7.69 2cr4A20 VAL 104 H 0.02 0.16 -0.07 -0.55 8.24 7.80 2cr4A20 VAL 104 HA -0.02 -0.01 0.09 -0.75 4.13 3.44 2cr4A20 VAL 104 HB 0.00 -0.07 -0.09 -0.04 2.12 1.92 2cr4A20 VAL 104 HG13 0.00 0.05 -0.02 -0.04 0.97 0.96 2cr4A20 VAL 104 HG23 0.03 0.06 -0.45 -0.04 0.95 0.56 2cr4A20 LEU 105 H -0.15 0.38 0.16 -0.55 8.37 8.21 2cr4A20 LEU 105 HA -0.38 0.08 0.45 -0.75 4.35 3.75 2cr4A20 LEU 105 HB2 -0.30 -0.04 -0.02 -0.04 1.64 1.24 2cr4A20 LEU 105 HB3 -0.79 -0.03 0.07 -0.04 1.64 0.86 2cr4A20 LEU 105 HG -0.34 0.20 0.16 -0.04 1.64 1.62 2cr4A20 LEU 105 HD13 -0.59 -0.03 -0.15 -0.04 0.93 0.12 2cr4A20 LEU 105 HD23 -0.88 -0.02 -0.03 -0.04 0.89 -0.08 2cr4A20 PRO 106 HA 0.11 0.10 0.41 -0.51 4.44 4.55 2cr4A20 PRO 106 HB2 0.15 0.03 0.01 -0.04 2.28 2.43 2cr4A20 PRO 106 HB3 0.14 0.02 0.10 -0.04 2.02 2.25 2cr4A20 PRO 106 HG2 0.35 0.05 -0.02 -0.04 2.03 2.37 2cr4A20 PRO 106 HG3 0.20 -0.03 0.01 -0.04 2.03 2.16 2cr4A20 PRO 106 HD2 -0.19 0.06 0.18 -0.04 3.68 3.69 2cr4A20 PRO 106 HD3 -0.04 0.17 0.18 -0.04 3.65 3.92 2cr4A20 SER 107 H 0.09 0.14 0.16 -0.55 8.46 8.30 2cr4A20 SER 107 HA 0.04 0.00 0.33 -0.75 4.49 4.11 2cr4A20 SER 107 HB2 -0.02 0.28 -0.00 -0.04 3.95 4.16 2cr4A20 SER 107 HB3 -0.03 -0.04 0.21 -0.04 3.93 4.03 2cr4A20 HIS 108 H 0.13 0.15 -0.25 -0.55 8.41 7.90 2cr4A20 HIS 108 HA 0.01 0.11 0.53 -0.75 4.63 4.52 2cr4A20 HIS 108 HB2 0.11 0.17 -0.48 -0.04 3.26 3.02 2cr4A20 HIS 108 HB3 0.03 0.01 -0.19 -0.04 3.20 3.01 2cr4A20 HIS 108 HD2 0.01 0.12 -0.04 -0.04 6.97 7.02 2cr4A20 HIS 108 HE1 -0.04 0.00 -0.09 -0.04 7.75 7.58 2cr4A20 GLN 109 H 0.03 0.02 0.05 -0.55 8.47 8.03 2cr4A20 GLN 109 HA 0.02 0.26 0.94 -0.75 4.36 4.83 2cr4A20 GLN 109 HB2 -0.01 0.05 -0.01 -0.04 2.15 2.15 2cr4A20 GLN 109 HB3 -0.06 0.04 -0.04 -0.04 2.02 1.91 2cr4A20 GLN 109 HG2 -0.10 -0.11 0.13 -0.04 2.40 2.27 2cr4A20 GLN 109 HG3 0.02 0.06 0.03 -0.04 2.39 2.46 2cr4A20 GLN 109 HE21 -0.20 -0.03 -0.08 -0.04 6.97 6.62 2cr4A20 GLN 109 HE22 -0.13 0.03 -0.04 -0.04 7.69 7.52 2cr4A20 SER 110 H 0.24 0.04 0.02 -0.55 8.46 8.22 2cr4A20 SER 110 HA 0.04 0.26 0.77 -0.75 4.49 4.82 2cr4A20 SER 110 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 2cr4A20 SER 110 HB3 0.03 0.05 -0.11 -0.04 3.93 3.86 2cr4A20 LEU 111 H 0.05 0.24 -0.23 -0.55 8.37 7.88 2cr4A20 LEU 111 HA -0.15 0.18 0.93 -0.75 4.35 4.57 2cr4A20 LEU 111 HB2 -1.35 -0.07 -0.06 -0.04 1.64 0.12 2cr4A20 LEU 111 HB3 -0.45 0.05 0.06 -0.04 1.64 1.27 2cr4A20 LEU 111 HG -0.27 0.01 -0.22 -0.04 1.64 1.12 2cr4A20 LEU 111 HD13 -0.18 0.01 -0.17 -0.04 0.93 0.55 2cr4A20 LEU 111 HD23 -0.35 -0.00 -0.17 -0.04 0.89 0.33 2cr4A20 LEU 112 H -0.08 0.20 -0.01 -0.55 8.37 7.94 2cr4A20 LEU 112 HA -0.10 0.18 0.72 -0.75 4.35 4.38 2cr4A20 LEU 112 HB2 -0.08 -0.02 -0.12 -0.04 1.64 1.37 2cr4A20 LEU 112 HB3 -0.07 0.15 -0.11 -0.04 1.64 1.57 2cr4A20 LEU 112 HG -0.04 -0.24 -0.40 -0.04 1.64 0.93 2cr4A20 LEU 112 HD13 -0.03 0.02 -0.09 -0.04 0.93 0.79 2cr4A20 LEU 112 HD23 0.01 0.07 -0.36 -0.04 0.89 0.56 2cr4A20 LEU 113 H -0.11 0.22 -0.10 -0.55 8.37 7.83 2cr4A20 LEU 113 HA -0.14 0.17 0.72 -0.75 4.35 4.35 2cr4A20 LEU 113 HB2 -0.22 0.06 0.12 -0.04 1.64 1.57 2cr4A20 LEU 113 HB3 -1.29 0.01 -0.06 -0.04 1.64 0.27 2cr4A20 LEU 113 HG -0.21 -0.03 -0.09 -0.04 1.64 1.27 2cr4A20 LEU 113 HD13 -0.27 -0.00 -0.04 -0.04 0.93 0.58 2cr4A20 LEU 113 HD23 -0.31 0.02 -0.17 -0.04 0.89 0.38 2cr4A20 ARG 114 H -0.07 0.22 0.18 -0.55 8.46 8.24 2cr4A20 ARG 114 HA -0.38 0.13 0.63 -0.75 4.34 3.98 2cr4A20 ARG 114 HB2 -0.35 0.01 0.26 -0.04 1.90 1.79 2cr4A20 ARG 114 HB3 -0.90 0.00 0.01 -0.04 1.80 0.87 2cr4A20 ARG 114 HG2 -0.20 -0.00 -0.03 -0.04 1.67 1.39 2cr4A20 ARG 114 HG3 -0.18 -0.07 -0.20 -0.04 1.67 1.18 2cr4A20 ARG 114 HD2 -0.05 0.10 -0.09 -0.04 3.22 3.14 2cr4A20 ARG 114 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 2cr4A20 HIS 115 H -0.07 0.15 0.02 -0.55 8.41 7.96 2cr4A20 HIS 115 HA 0.08 0.23 0.89 -0.75 4.63 5.08 2cr4A20 HIS 115 HB2 -0.00 -0.01 -0.05 -0.04 3.26 3.16 2cr4A20 HIS 115 HB3 0.03 0.03 -0.01 -0.04 3.20 3.20 2cr4A20 HIS 115 HD2 0.04 0.03 -0.12 -0.04 6.97 6.87 2cr4A20 HIS 115 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 2cr4A20 PRO 116 HA -1.90 0.11 0.52 -0.51 4.44 2.67 2cr4A20 PRO 116 HB2 -0.35 -0.01 0.17 -0.04 2.28 2.04 2cr4A20 PRO 116 HB3 -0.64 0.01 0.14 -0.04 2.02 1.48 2cr4A20 PRO 116 HG2 -0.18 -0.01 -0.03 -0.04 2.03 1.76 2cr4A20 PRO 116 HG3 -0.26 0.06 0.07 -0.04 2.03 1.86 2cr4A20 PRO 116 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 2cr4A20 PRO 116 HD3 0.06 0.22 0.12 -0.04 3.65 4.00 2cr4A20 TYR 117 H -0.33 0.11 0.39 -0.55 8.29 7.91 2cr4A20 TYR 117 HA -0.41 0.18 0.75 -0.75 4.56 4.33 2cr4A20 TYR 117 HB2 -0.63 0.01 -0.14 -0.04 3.06 2.26 2cr4A20 TYR 117 HB3 -0.20 -0.10 0.19 -0.04 2.98 2.83 2cr4A20 TYR 117 HD2 -0.29 0.06 0.03 -0.04 7.15 6.92 2cr4A20 TYR 117 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 2cr4A20 GLY 118 H -0.68 0.17 0.04 -0.55 8.43 7.41 2cr4A20 GLY 118 HA2 -0.62 0.03 0.34 -0.51 4.01 3.25 2cr4A20 GLY 118 HA3 -0.62 0.08 0.36 -0.51 4.01 3.32 2cr4A20 TYR 119 H -0.11 0.48 -0.79 -0.55 8.29 7.33 2cr4A20 TYR 119 HA -0.11 -0.05 0.27 -0.75 4.56 3.91 2cr4A20 TYR 119 HB2 -0.11 -0.07 -0.00 -0.04 3.06 2.83 2cr4A20 TYR 119 HB3 -0.12 0.07 -0.22 -0.04 2.98 2.66 2cr4A20 TYR 119 HD2 -0.04 -0.08 -0.14 -0.04 7.15 6.85 2cr4A20 TYR 119 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 2cr4A20 THR 120 H -1.08 0.07 0.16 -0.55 8.28 6.89 2cr4A20 THR 120 HA -0.24 0.24 0.94 -0.75 4.39 4.57 2cr4A20 THR 120 HB -0.24 0.05 0.03 -0.04 4.32 4.12 2cr4A20 THR 120 HG23 -0.37 -0.03 0.03 -0.04 1.22 0.81 2cr4A20 SER 121 H -0.15 0.30 0.15 -0.55 8.46 8.21 2cr4A20 SER 121 HA -0.08 0.05 0.47 -0.75 4.49 4.17 2cr4A20 SER 121 HB2 0.03 -0.02 0.03 -0.04 3.95 3.94 2cr4A20 SER 121 HB3 0.18 0.12 -0.29 -0.04 3.93 3.90 2cr4A20 GLY 122 H -0.04 0.16 -0.01 -0.55 8.43 7.99 2cr4A20 GLY 122 HA2 -0.05 -0.02 0.34 -0.51 4.01 3.77 2cr4A20 GLY 122 HA3 -0.06 0.23 0.95 -0.51 4.01 4.61 2cr4A20 PRO 123 HA -0.03 0.05 0.46 -0.51 4.44 4.41 2cr4A20 PRO 123 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.15 2cr4A20 PRO 123 HB3 -0.03 0.03 0.08 -0.04 2.02 2.05 2cr4A20 PRO 123 HG2 -0.06 0.00 0.02 -0.04 2.03 1.95 2cr4A20 PRO 123 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 2cr4A20 PRO 123 HD2 -0.07 0.08 -0.37 -0.04 3.68 3.27 2cr4A20 PRO 123 HD3 -0.05 0.15 0.11 -0.04 3.65 3.82 2cr4A20 SER 124 H -0.02 0.25 0.21 -0.55 8.46 8.36 2cr4A20 SER 124 HA -0.03 0.03 0.45 -0.75 4.49 4.19 2cr4A20 SER 124 HB2 -0.03 0.13 -0.13 -0.04 3.95 3.88 2cr4A20 SER 124 HB3 -0.02 0.05 -0.10 -0.04 3.93 3.82 2cr4A20 SER 125 H -0.02 0.10 0.11 -0.55 8.46 8.10 2cr4A20 SER 125 HA -0.01 -0.02 0.35 -0.75 4.49 4.05 2cr4A20 SER 125 HB2 -0.01 0.00 0.12 -0.04 3.95 4.01 2cr4A20 SER 125 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 2cr4A20 GLY 126 H -0.01 0.07 0.11 -0.55 8.43 8.05 2cr4A20 GLY 126 HA2 -0.01 0.04 0.17 -0.51 4.01 3.70 2cr4A20 GLY 126 HA3 -0.01 0.23 0.43 -0.51 4.01 4.14