============================================================================= 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 -12.197 2.790 -18.565 -99.200 -91.000 PHE 20 1.000 -5.534 3.757 -5.781 -99.200 -91.000 PHE 33 1.000 -3.187 -7.846 0.430 -99.200 -91.000 TYR 47 0.840 0.472 -4.284 -7.107 -99.200 -91.000 TRP 63 1.040 1.199 -12.460 0.644 -99.200 -91.000 TRP6 63 1.020 0.791 -12.746 2.950 -99.200 -91.000 TYR 73 0.840 7.652 -1.831 0.398 -99.200 -91.000 PHE 76 1.000 7.956 9.204 2.941 -99.200 -91.000 PHE 82 1.000 2.004 9.845 -6.502 -99.200 -91.000 TYR 83 0.840 10.029 10.411 -1.401 -99.200 -91.000 PHE 90 1.000 9.167 4.917 -9.646 -99.200 -91.000 HIS 99 0.900 12.080 1.344 -10.480 -99.200 -91.000 TYR 100 0.840 9.035 0.175 -6.506 -99.200 -91.000 HIS 101 0.900 5.028 -4.984 -12.553 -99.200 -91.000 HIS 103 0.900 16.052 -1.936 -10.307 -99.200 -91.000 HIS 108 0.900 10.679 -9.584 1.211 -99.200 -91.000 HIS 115 0.900 -0.225 -11.882 -10.396 -99.200 -91.000 TYR 117 0.840 -7.268 -5.819 -1.673 -99.200 -91.000 TYR 119 0.840 -6.879 -7.263 -12.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr4A12 GLY 1 HA2 0.00 -0.07 0.15 -0.51 4.01 3.57 2cr4A12 GLY 1 HA3 0.00 -0.04 0.18 -0.51 4.01 3.64 2cr4A12 SER 2 H 0.00 0.02 0.08 -0.55 8.46 8.01 2cr4A12 SER 2 HA 0.00 0.02 0.40 -0.75 4.49 4.16 2cr4A12 SER 2 HB2 0.00 -0.03 0.11 -0.04 3.95 3.99 2cr4A12 SER 2 HB3 0.00 0.07 0.01 -0.04 3.93 3.97 2cr4A12 SER 3 H 0.00 0.11 0.22 -0.55 8.46 8.25 2cr4A12 SER 3 HA 0.00 0.22 0.84 -0.75 4.49 4.80 2cr4A12 SER 3 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 2cr4A12 SER 3 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 2cr4A12 GLY 4 H 0.00 0.28 0.16 -0.55 8.43 8.32 2cr4A12 GLY 4 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 2cr4A12 GLY 4 HA3 0.00 0.10 0.52 -0.51 4.01 4.12 2cr4A12 SER 5 H 0.00 0.10 0.14 -0.55 8.46 8.15 2cr4A12 SER 5 HA 0.01 0.03 0.43 -0.75 4.49 4.21 2cr4A12 SER 5 HB2 0.00 -0.01 0.13 -0.04 3.95 4.04 2cr4A12 SER 5 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2cr4A12 SER 6 H 0.01 0.22 0.26 -0.55 8.46 8.40 2cr4A12 SER 6 HA 0.01 0.06 0.48 -0.75 4.49 4.29 2cr4A12 SER 6 HB2 0.01 0.17 -0.03 -0.04 3.95 4.05 2cr4A12 SER 6 HB3 0.01 0.02 -0.11 -0.04 3.93 3.81 2cr4A12 GLY 7 H 0.01 0.19 0.15 -0.55 8.43 8.23 2cr4A12 GLY 7 HA2 0.02 0.17 0.91 -0.51 4.01 4.60 2cr4A12 GLY 7 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 2cr4A12 GLU 8 H 0.04 0.25 0.08 -0.55 8.60 8.43 2cr4A12 GLU 8 HA 0.08 0.15 0.97 -0.75 4.29 4.73 2cr4A12 GLU 8 HB2 0.08 0.04 0.22 -0.04 2.09 2.39 2cr4A12 GLU 8 HB3 0.19 -0.00 0.11 -0.04 1.99 2.25 2cr4A12 GLU 8 HG2 0.07 0.04 -0.03 -0.04 2.34 2.37 2cr4A12 GLU 8 HG3 0.05 0.05 -0.19 -0.04 2.34 2.21 2cr4A12 ASP 9 H 0.09 0.22 -0.09 -0.55 8.40 8.07 2cr4A12 ASP 9 HA 0.08 0.28 0.84 -0.75 4.63 5.08 2cr4A12 ASP 9 HB2 0.05 -0.03 0.02 -0.04 2.71 2.71 2cr4A12 ASP 9 HB3 0.03 0.08 0.13 -0.04 2.70 2.91 2cr4A12 TYR 10 H 0.33 0.08 -0.23 -0.55 8.29 7.92 2cr4A12 TYR 10 HA 0.03 0.00 0.25 -0.75 4.56 4.09 2cr4A12 TYR 10 HB2 0.02 0.07 -0.27 -0.04 3.06 2.84 2cr4A12 TYR 10 HB3 0.03 0.00 0.15 -0.04 2.98 3.12 2cr4A12 TYR 10 HD2 0.02 -0.05 -0.08 -0.04 7.15 6.99 2cr4A12 TYR 10 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 2cr4A12 GLU 11 H 0.09 -0.05 -0.34 -0.55 8.60 7.76 2cr4A12 GLU 11 HA 0.20 0.23 0.71 -0.75 4.29 4.68 2cr4A12 GLU 11 HB2 0.20 0.07 0.07 -0.04 2.09 2.39 2cr4A12 GLU 11 HB3 0.10 0.03 -0.01 -0.04 1.99 2.07 2cr4A12 GLU 11 HG2 0.07 0.06 -0.24 -0.04 2.34 2.19 2cr4A12 GLU 11 HG3 0.08 0.05 -0.06 -0.04 2.34 2.37 2cr4A12 LYS 12 H 0.03 -0.05 -0.09 -0.55 8.42 7.75 2cr4A12 LYS 12 HA 0.02 0.22 0.52 -0.75 4.32 4.33 2cr4A12 LYS 12 HB2 -0.03 -0.06 0.09 -0.04 1.87 1.83 2cr4A12 LYS 12 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 2cr4A12 LYS 12 HG2 0.02 0.07 -0.05 -0.04 1.46 1.46 2cr4A12 LYS 12 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 2cr4A12 LYS 12 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2cr4A12 LYS 12 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2cr4A12 LYS 12 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2cr4A12 LYS 12 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2cr4A12 VAL 13 H 0.06 0.33 -1.04 -0.55 8.24 7.05 2cr4A12 VAL 13 HA 0.02 0.16 0.71 -0.75 4.13 4.27 2cr4A12 VAL 13 HB 0.09 -0.06 -0.11 -0.04 2.12 2.00 2cr4A12 VAL 13 HG13 0.10 0.01 -0.21 -0.04 0.97 0.83 2cr4A12 VAL 13 HG23 0.13 0.09 -0.16 -0.04 0.95 0.97 2cr4A12 PRO 14 HA 0.01 0.15 0.41 -0.51 4.44 4.51 2cr4A12 PRO 14 HB2 0.05 -0.09 0.01 -0.04 2.28 2.21 2cr4A12 PRO 14 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 2cr4A12 PRO 14 HG2 0.07 -0.07 0.14 -0.04 2.03 2.13 2cr4A12 PRO 14 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2cr4A12 PRO 14 HD2 0.05 0.10 0.16 -0.04 3.68 3.95 2cr4A12 PRO 14 HD3 0.02 0.21 0.17 -0.04 3.65 4.02 2cr4A12 LEU 15 H 0.10 0.12 -0.06 -0.55 8.37 7.99 2cr4A12 LEU 15 HA 0.16 0.28 0.92 -0.75 4.35 4.95 2cr4A12 LEU 15 HB2 0.20 -0.10 0.09 -0.04 1.64 1.79 2cr4A12 LEU 15 HB3 0.49 0.05 0.04 -0.04 1.64 2.18 2cr4A12 LEU 15 HG 0.20 -0.11 -0.07 -0.04 1.64 1.62 2cr4A12 LEU 15 HD13 0.02 0.04 -0.01 -0.04 0.93 0.93 2cr4A12 LEU 15 HD23 0.07 0.08 -0.46 -0.04 0.89 0.54 2cr4A12 PRO 16 HA 0.15 0.12 0.42 -0.51 4.44 4.62 2cr4A12 PRO 16 HB2 0.15 -0.06 0.04 -0.04 2.28 2.37 2cr4A12 PRO 16 HB3 0.18 0.17 0.10 -0.04 2.02 2.43 2cr4A12 PRO 16 HG2 0.10 -0.16 0.12 -0.04 2.03 2.05 2cr4A12 PRO 16 HG3 0.10 0.16 0.07 -0.04 2.03 2.32 2cr4A12 PRO 16 HD2 0.12 0.07 0.22 -0.04 3.68 4.05 2cr4A12 PRO 16 HD3 0.10 0.35 -0.15 -0.04 3.65 3.90 2cr4A12 ASN 17 H 0.10 0.21 0.12 -0.55 8.53 8.42 2cr4A12 ASN 17 HA 0.17 0.12 0.57 -0.75 4.76 4.86 2cr4A12 ASN 17 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 2cr4A12 ASN 17 HB3 0.02 0.05 0.23 -0.04 2.79 3.04 2cr4A12 ASN 17 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 2cr4A12 ASN 17 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.66 2cr4A12 SER 18 H 0.15 0.04 -0.91 -0.55 8.46 7.19 2cr4A12 SER 18 HA -0.01 0.24 0.84 -0.75 4.49 4.81 2cr4A12 SER 18 HB2 0.02 -0.08 0.01 -0.04 3.95 3.86 2cr4A12 SER 18 HB3 -0.17 0.07 0.01 -0.04 3.93 3.80 2cr4A12 VAL 19 H 0.07 0.03 0.07 -0.55 8.24 7.85 2cr4A12 VAL 19 HA 0.12 0.09 0.45 -0.75 4.13 4.04 2cr4A12 VAL 19 HB -0.11 -0.19 0.12 -0.04 2.12 1.90 2cr4A12 VAL 19 HG13 -0.13 0.07 0.19 -0.04 0.97 1.06 2cr4A12 VAL 19 HG23 -0.44 0.02 0.05 -0.04 0.95 0.54 2cr4A12 PHE 20 H 0.25 0.07 -0.17 -0.55 8.34 7.94 2cr4A12 PHE 20 HA 0.07 0.23 0.52 -0.75 4.62 4.69 2cr4A12 PHE 20 HB2 0.03 0.01 0.02 -0.04 3.15 3.17 2cr4A12 PHE 20 HB3 0.03 -0.01 -0.06 -0.04 3.06 2.98 2cr4A12 PHE 20 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 2cr4A12 PHE 20 HE2 -0.01 0.03 -0.12 -0.04 7.38 7.24 2cr4A12 PHE 20 HZ -0.00 -0.07 -0.04 -0.04 7.32 7.17 2cr4A12 VAL 21 H 0.13 0.60 0.47 -0.55 8.24 8.90 2cr4A12 VAL 21 HA 0.14 0.21 0.94 -0.75 4.13 4.67 2cr4A12 VAL 21 HB 0.26 0.19 -0.05 -0.04 2.12 2.48 2cr4A12 VAL 21 HG13 0.06 -0.01 0.08 -0.04 0.97 1.06 2cr4A12 VAL 21 HG23 0.11 -0.07 0.01 -0.04 0.95 0.95 2cr4A12 ASN 22 H 0.08 0.24 0.09 -0.55 8.53 8.39 2cr4A12 ASN 22 HA 0.05 0.13 0.56 -0.75 4.76 4.75 2cr4A12 ASN 22 HB2 0.04 0.04 0.07 -0.04 2.88 2.99 2cr4A12 ASN 22 HB3 0.04 0.02 0.10 -0.04 2.79 2.90 2cr4A12 ASN 22 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 2cr4A12 ASN 22 HD22 0.02 -0.02 0.19 -0.04 7.74 7.89 2cr4A12 THR 23 H 0.05 0.13 -0.82 -0.55 8.28 7.09 2cr4A12 THR 23 HA 0.02 0.16 0.80 -0.75 4.39 4.61 2cr4A12 THR 23 HB 0.03 0.05 -0.02 -0.04 4.32 4.34 2cr4A12 THR 23 HG23 0.00 0.02 0.01 -0.04 1.22 1.20 2cr4A12 THR 24 H 0.00 0.22 0.08 -0.55 8.28 8.03 2cr4A12 THR 24 HA -0.01 0.35 0.69 -0.75 4.39 4.67 2cr4A12 THR 24 HB -0.00 0.10 0.09 -0.04 4.32 4.47 2cr4A12 THR 24 HG23 0.01 -0.00 -0.29 -0.04 1.22 0.89 2cr4A12 GLU 25 H -0.02 0.10 -0.53 -0.55 8.60 7.61 2cr4A12 GLU 25 HA -0.02 0.26 0.96 -0.75 4.29 4.74 2cr4A12 GLU 25 HB2 -0.02 -0.06 0.15 -0.04 2.09 2.12 2cr4A12 GLU 25 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 2cr4A12 GLU 25 HG2 -0.01 -0.07 -0.50 -0.04 2.34 1.72 2cr4A12 GLU 25 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 2cr4A12 SER 26 H -0.03 0.32 0.05 -0.55 8.46 8.25 2cr4A12 SER 26 HA -0.07 0.09 0.30 -0.75 4.49 4.05 2cr4A12 SER 26 HB2 -0.06 0.07 0.01 -0.04 3.95 3.93 2cr4A12 SER 26 HB3 -0.05 0.08 0.08 -0.04 3.93 4.00 2cr4A12 CYS 27 H -0.04 0.03 -0.46 -0.55 8.50 7.49 2cr4A12 CYS 27 HA -0.04 0.12 0.38 -0.75 4.58 4.29 2cr4A12 CYS 27 HB2 -0.02 -0.06 0.03 -0.04 2.97 2.87 2cr4A12 CYS 27 HB3 -0.02 0.07 -0.04 -0.04 2.97 2.94 2cr4A12 GLU 28 H -0.04 0.17 -0.17 -0.55 8.60 8.02 2cr4A12 GLU 28 HA -0.03 0.08 0.39 -0.75 4.29 3.97 2cr4A12 GLU 28 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.12 2cr4A12 GLU 28 HB3 -0.03 0.06 0.15 -0.04 1.99 2.13 2cr4A12 GLU 28 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.22 2cr4A12 GLU 28 HG3 -0.01 -0.01 -0.26 -0.04 2.34 2.02 2cr4A12 VAL 29 H -0.09 0.37 -0.13 -0.55 8.24 7.84 2cr4A12 VAL 29 HA -0.18 0.01 0.30 -0.75 4.13 3.50 2cr4A12 VAL 29 HB -0.23 0.13 0.06 -0.04 2.12 2.03 2cr4A12 VAL 29 HG13 -0.50 0.00 -0.15 -0.04 0.97 0.28 2cr4A12 VAL 29 HG23 -0.09 -0.02 -0.05 -0.04 0.95 0.74 2cr4A12 GLU 30 H -0.20 0.40 -0.30 -0.55 8.60 7.95 2cr4A12 GLU 30 HA -0.41 -0.00 0.30 -0.75 4.29 3.43 2cr4A12 GLU 30 HB2 -0.09 -0.00 0.09 -0.04 2.09 2.05 2cr4A12 GLU 30 HB3 -0.07 0.15 0.10 -0.04 1.99 2.13 2cr4A12 GLU 30 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.12 2cr4A12 GLU 30 HG3 0.15 -0.06 -0.01 -0.04 2.34 2.38 2cr4A12 ARG 31 H -0.09 0.37 -0.30 -0.55 8.46 7.88 2cr4A12 ARG 31 HA -0.05 0.04 0.44 -0.75 4.34 4.02 2cr4A12 ARG 31 HB2 -0.03 0.03 0.12 -0.04 1.90 1.98 2cr4A12 ARG 31 HB3 -0.03 0.04 0.16 -0.04 1.80 1.94 2cr4A12 ARG 31 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.48 2cr4A12 ARG 31 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.63 2cr4A12 ARG 31 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2cr4A12 ARG 31 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2cr4A12 LEU 32 H -0.03 0.69 0.01 -0.55 8.37 8.48 2cr4A12 LEU 32 HA 0.07 0.00 0.32 -0.75 4.35 3.99 2cr4A12 LEU 32 HB2 -0.00 0.10 0.10 -0.04 1.64 1.79 2cr4A12 LEU 32 HB3 0.24 -0.01 -0.02 -0.04 1.64 1.81 2cr4A12 LEU 32 HG -0.01 0.20 -0.17 -0.04 1.64 1.62 2cr4A12 LEU 32 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.84 2cr4A12 LEU 32 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 2cr4A12 PHE 33 H 0.18 0.57 -0.24 -0.55 8.34 8.30 2cr4A12 PHE 33 HA -0.06 -0.01 0.28 -0.75 4.62 4.08 2cr4A12 PHE 33 HB2 -0.31 0.20 0.10 -0.04 3.15 3.11 2cr4A12 PHE 33 HB3 -0.45 -0.05 -0.06 -0.04 3.06 2.46 2cr4A12 PHE 33 HD2 -0.37 -0.06 -0.04 -0.04 7.28 6.77 2cr4A12 PHE 33 HE2 -0.35 0.08 -0.10 -0.04 7.38 6.96 2cr4A12 PHE 33 HZ -0.08 0.03 -0.24 -0.04 7.32 6.99 2cr4A12 LYS 34 H -0.08 0.38 -0.13 -0.55 8.42 8.04 2cr4A12 LYS 34 HA -0.15 -0.07 0.13 -0.75 4.32 3.48 2cr4A12 LYS 34 HB2 -0.08 0.07 0.05 -0.04 1.87 1.88 2cr4A12 LYS 34 HB3 -0.09 0.13 -0.07 -0.04 1.79 1.72 2cr4A12 LYS 34 HG2 -0.23 0.01 0.06 -0.04 1.46 1.26 2cr4A12 LYS 34 HG3 -0.34 -0.07 0.08 -0.04 1.46 1.09 2cr4A12 LYS 34 HD2 -0.09 0.08 0.02 -0.04 1.69 1.65 2cr4A12 LYS 34 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 2cr4A12 LYS 34 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.83 2cr4A12 LYS 34 HE3 -0.14 -0.01 -0.02 -0.04 2.99 2.78 2cr4A12 ALA 35 H -0.00 0.44 -0.49 -0.55 8.40 7.80 2cr4A12 ALA 35 HA -0.01 0.00 0.45 -0.75 4.34 4.03 2cr4A12 ALA 35 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 2cr4A12 THR 36 H 0.03 0.66 -0.14 -0.55 8.28 8.28 2cr4A12 THR 36 HA -0.02 0.07 0.61 -0.75 4.39 4.29 2cr4A12 THR 36 HB 0.07 -0.07 0.05 -0.04 4.32 4.33 2cr4A12 THR 36 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.15 2cr4A12 SER 37 H -0.04 0.30 -0.89 -0.55 8.46 7.28 2cr4A12 SER 37 HA -0.07 0.19 0.87 -0.75 4.49 4.74 2cr4A12 SER 37 HB2 -0.07 0.16 -0.12 -0.04 3.95 3.87 2cr4A12 SER 37 HB3 -0.07 -0.03 -0.10 -0.04 3.93 3.69 2cr4A12 PRO 38 HA -0.03 0.12 0.44 -0.51 4.44 4.47 2cr4A12 PRO 38 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.22 2cr4A12 PRO 38 HB3 -0.04 0.06 0.10 -0.04 2.02 2.10 2cr4A12 PRO 38 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 2cr4A12 PRO 38 HG3 -0.04 0.07 0.08 -0.04 2.03 2.10 2cr4A12 PRO 38 HD2 -0.05 0.14 0.24 -0.04 3.68 3.96 2cr4A12 PRO 38 HD3 -0.06 0.24 0.19 -0.04 3.65 3.98 2cr4A12 ARG 39 H -0.03 0.17 -0.15 -0.55 8.46 7.90 2cr4A12 ARG 39 HA -0.01 0.23 0.84 -0.75 4.34 4.64 2cr4A12 ARG 39 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 2cr4A12 ARG 39 HB3 -0.00 0.01 0.18 -0.04 1.80 1.94 2cr4A12 ARG 39 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 2cr4A12 ARG 39 HG3 -0.01 -0.04 -0.14 -0.04 1.67 1.44 2cr4A12 ARG 39 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 2cr4A12 ARG 39 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 2cr4A12 GLY 40 H -0.03 0.34 -0.55 -0.55 8.43 7.65 2cr4A12 GLY 40 HA2 -0.03 0.25 0.30 -0.51 4.01 4.01 2cr4A12 GLY 40 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.79 2cr4A12 GLU 41 H -0.05 -0.05 -0.59 -0.55 8.60 7.36 2cr4A12 GLU 41 HA -0.12 0.12 0.67 -0.75 4.29 4.21 2cr4A12 GLU 41 HB2 0.02 0.00 0.01 -0.04 2.09 2.08 2cr4A12 GLU 41 HB3 0.00 0.10 -0.17 -0.04 1.99 1.88 2cr4A12 GLU 41 HG2 -0.01 0.12 -0.11 -0.04 2.34 2.30 2cr4A12 GLU 41 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.13 2cr4A12 PRO 42 HA -0.21 0.13 0.32 -0.51 4.44 4.17 2cr4A12 PRO 42 HB2 -0.74 0.02 -0.14 -0.04 2.28 1.38 2cr4A12 PRO 42 HB3 -0.43 0.02 -0.15 -0.04 2.02 1.42 2cr4A12 PRO 42 HG2 -1.76 -0.02 -0.08 -0.04 2.03 0.13 2cr4A12 PRO 42 HG3 -1.67 0.04 -0.05 -0.04 2.03 0.30 2cr4A12 PRO 42 HD2 -0.33 0.13 0.16 -0.04 3.68 3.60 2cr4A12 PRO 42 HD3 -0.40 0.12 0.02 -0.04 3.65 3.36 2cr4A12 GLN 43 H -0.08 0.17 0.12 -0.55 8.47 8.13 2cr4A12 GLN 43 HA 0.10 0.12 0.72 -0.75 4.36 4.54 2cr4A12 GLN 43 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 2cr4A12 GLN 43 HB3 0.10 0.06 -0.01 -0.04 2.02 2.13 2cr4A12 GLN 43 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 2cr4A12 GLN 43 HG3 -0.02 0.04 -0.05 -0.04 2.39 2.32 2cr4A12 GLN 43 HE21 -0.29 -0.03 0.01 -0.04 6.97 6.62 2cr4A12 GLN 43 HE22 -0.27 0.08 0.05 -0.04 7.69 7.51 2cr4A12 ASP 44 H 0.21 0.17 0.16 -0.55 8.40 8.38 2cr4A12 ASP 44 HA 0.37 -0.09 0.36 -0.75 4.63 4.52 2cr4A12 ASP 44 HB2 0.15 0.00 0.18 -0.04 2.71 3.00 2cr4A12 ASP 44 HB3 0.13 0.05 0.16 -0.04 2.70 3.00 2cr4A12 GLY 45 H 0.25 0.16 0.23 -0.55 8.43 8.53 2cr4A12 GLY 45 HA2 0.10 0.28 0.48 -0.51 4.01 4.37 2cr4A12 GLY 45 HA3 0.10 0.03 0.92 -0.51 4.01 4.54 2cr4A12 LEU 46 H 0.30 0.40 0.02 -0.55 8.37 8.54 2cr4A12 LEU 46 HA 0.01 0.41 0.48 -0.75 4.35 4.50 2cr4A12 LEU 46 HB2 0.02 0.20 0.17 -0.04 1.64 1.99 2cr4A12 LEU 46 HB3 0.13 -0.16 0.14 -0.04 1.64 1.70 2cr4A12 LEU 46 HG -0.82 -0.01 -0.16 -0.04 1.64 0.60 2cr4A12 LEU 46 HD13 -0.17 0.08 -0.02 -0.04 0.93 0.77 2cr4A12 LEU 46 HD23 -0.69 -0.02 -0.03 -0.04 0.89 0.11 2cr4A12 TYR 47 H -0.15 0.46 0.45 -0.55 8.29 8.50 2cr4A12 TYR 47 HA 0.22 0.22 1.13 -0.75 4.56 5.37 2cr4A12 TYR 47 HB2 0.04 -0.05 0.01 -0.04 3.06 3.01 2cr4A12 TYR 47 HB3 0.05 0.07 -0.02 -0.04 2.98 3.03 2cr4A12 TYR 47 HD2 0.00 0.17 -0.14 -0.04 7.15 7.14 2cr4A12 TYR 47 HE2 -0.01 0.01 -0.36 -0.04 6.85 6.45 2cr4A12 CYS 48 H 0.28 0.47 0.27 -0.55 8.50 8.96 2cr4A12 CYS 48 HA 0.04 -0.00 0.60 -0.75 4.58 4.47 2cr4A12 CYS 48 HB2 0.27 0.13 0.25 -0.04 2.97 3.57 2cr4A12 CYS 48 HB3 0.20 0.05 -0.31 -0.04 2.97 2.87 2cr4A12 ILE 49 H -0.01 0.51 0.01 -0.55 8.25 8.22 2cr4A12 ILE 49 HA -0.04 0.09 0.81 -0.75 4.18 4.29 2cr4A12 ILE 49 HB -0.59 -0.04 -0.06 -0.04 1.89 1.16 2cr4A12 ILE 49 HG12 -0.14 0.03 -0.12 -0.04 1.49 1.21 2cr4A12 ILE 49 HG13 -0.17 -0.08 -0.71 -0.04 1.21 0.20 2cr4A12 ILE 49 HG23 -0.09 0.02 -0.20 -0.04 0.93 0.61 2cr4A12 ILE 49 HD13 -0.59 -0.00 -0.11 -0.04 0.88 0.14 2cr4A12 ARG 50 H -0.01 0.26 0.11 -0.55 8.46 8.26 2cr4A12 ARG 50 HA 0.04 0.26 1.08 -0.75 4.34 4.97 2cr4A12 ARG 50 HB2 -0.00 0.26 0.20 -0.04 1.90 2.32 2cr4A12 ARG 50 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.67 2cr4A12 ARG 50 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 2cr4A12 ARG 50 HG3 -0.02 -0.01 -0.21 -0.04 1.67 1.38 2cr4A12 ARG 50 HD2 -0.03 0.17 -0.07 -0.04 3.22 3.25 2cr4A12 ARG 50 HD3 -0.06 -0.10 -0.12 -0.04 3.22 2.90 2cr4A12 ASN 51 H 0.02 0.26 0.13 -0.55 8.53 8.39 2cr4A12 ASN 51 HA 0.00 0.12 0.55 -0.75 4.76 4.67 2cr4A12 ASN 51 HB2 0.01 0.02 -0.15 -0.04 2.88 2.72 2cr4A12 ASN 51 HB3 0.01 -0.03 -0.19 -0.04 2.79 2.53 2cr4A12 ASN 51 HD21 0.05 0.15 0.09 -0.04 7.03 7.27 2cr4A12 ASN 51 HD22 0.06 -0.03 -0.10 -0.04 7.74 7.63 2cr4A12 SER 52 H -0.02 0.13 0.08 -0.55 8.46 8.11 2cr4A12 SER 52 HA -0.02 0.23 0.89 -0.75 4.49 4.83 2cr4A12 SER 52 HB2 -0.05 -0.01 -0.13 -0.04 3.95 3.72 2cr4A12 SER 52 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.82 2cr4A12 SER 53 H -0.01 0.03 0.12 -0.55 8.46 8.05 2cr4A12 SER 53 HA -0.00 0.25 0.95 -0.75 4.49 4.93 2cr4A12 SER 53 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 2cr4A12 SER 53 HB3 0.00 0.01 0.09 -0.04 3.93 4.00 2cr4A12 THR 54 H -0.00 0.18 0.21 -0.55 8.28 8.12 2cr4A12 THR 54 HA 0.01 0.10 0.54 -0.75 4.39 4.29 2cr4A12 THR 54 HB 0.01 0.10 -0.05 -0.04 4.32 4.35 2cr4A12 THR 54 HG23 0.01 0.00 0.10 -0.04 1.22 1.30 2cr4A12 LYS 55 H 0.01 0.09 0.11 -0.55 8.42 8.09 2cr4A12 LYS 55 HA 0.02 0.02 0.33 -0.75 4.32 3.93 2cr4A12 LYS 55 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 2cr4A12 LYS 55 HB3 0.02 0.06 -0.03 -0.04 1.79 1.79 2cr4A12 LYS 55 HG2 0.02 -0.11 0.12 -0.04 1.46 1.44 2cr4A12 LYS 55 HG3 0.02 0.02 0.09 -0.04 1.46 1.54 2cr4A12 LYS 55 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2cr4A12 LYS 55 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2cr4A12 LYS 55 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2cr4A12 LYS 55 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2cr4A12 SER 56 H 0.03 0.07 0.15 -0.55 8.46 8.16 2cr4A12 SER 56 HA 0.05 -0.02 0.34 -0.75 4.49 4.10 2cr4A12 SER 56 HB2 0.03 0.24 -0.16 -0.04 3.95 4.02 2cr4A12 SER 56 HB3 0.05 -0.00 0.24 -0.04 3.93 4.17 2cr4A12 GLY 57 H 0.01 -0.01 -0.10 -0.55 8.43 7.78 2cr4A12 GLY 57 HA2 -0.02 0.08 0.41 -0.51 4.01 3.97 2cr4A12 GLY 57 HA3 -0.02 0.13 0.44 -0.51 4.01 4.04 2cr4A12 LYS 58 H -0.08 0.35 0.24 -0.55 8.42 8.38 2cr4A12 LYS 58 HA -0.04 0.19 0.84 -0.75 4.32 4.56 2cr4A12 LYS 58 HB2 -0.07 -0.02 -0.02 -0.04 1.87 1.72 2cr4A12 LYS 58 HB3 -0.04 0.02 -0.06 -0.04 1.79 1.67 2cr4A12 LYS 58 HG2 0.01 -0.10 -0.70 -0.04 1.46 0.63 2cr4A12 LYS 58 HG3 0.06 -0.02 -0.18 -0.04 1.46 1.28 2cr4A12 LYS 58 HD2 0.04 0.02 -0.48 -0.04 1.69 1.22 2cr4A12 LYS 58 HD3 0.03 0.03 -0.24 -0.04 1.68 1.46 2cr4A12 LYS 58 HE2 0.28 -0.02 -0.17 -0.04 2.99 3.04 2cr4A12 LYS 58 HE3 0.15 0.08 -0.20 -0.04 2.99 2.98 2cr4A12 VAL 59 H -0.04 0.60 0.13 -0.55 8.24 8.38 2cr4A12 VAL 59 HA -0.07 0.16 0.94 -0.75 4.13 4.41 2cr4A12 VAL 59 HB -0.04 0.06 0.00 -0.04 2.12 2.10 2cr4A12 VAL 59 HG13 -0.04 0.04 -0.46 -0.04 0.97 0.47 2cr4A12 VAL 59 HG23 -0.10 -0.02 -0.29 -0.04 0.95 0.49 2cr4A12 LEU 60 H 0.01 0.35 0.11 -0.55 8.37 8.28 2cr4A12 LEU 60 HA 0.03 0.10 0.52 -0.75 4.35 4.24 2cr4A12 LEU 60 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 2cr4A12 LEU 60 HB3 0.08 0.10 0.19 -0.04 1.64 1.97 2cr4A12 LEU 60 HG 0.05 -0.06 -0.40 -0.04 1.64 1.19 2cr4A12 LEU 60 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 2cr4A12 LEU 60 HD23 -0.27 0.00 -0.08 -0.04 0.89 0.50 2cr4A12 VAL 61 H 0.09 0.36 0.29 -0.55 8.24 8.42 2cr4A12 VAL 61 HA 0.12 0.17 0.87 -0.75 4.13 4.53 2cr4A12 VAL 61 HB 0.04 -0.12 0.11 -0.04 2.12 2.11 2cr4A12 VAL 61 HG13 -0.07 0.05 -0.16 -0.04 0.97 0.75 2cr4A12 VAL 61 HG23 -0.02 0.01 0.01 -0.04 0.95 0.90 2cr4A12 VAL 62 H 0.23 0.16 0.07 -0.55 8.24 8.15 2cr4A12 VAL 62 HA 0.32 0.22 0.98 -0.75 4.13 4.89 2cr4A12 VAL 62 HB 0.15 -0.05 -0.08 -0.04 2.12 2.10 2cr4A12 VAL 62 HG13 0.11 0.06 -0.20 -0.04 0.97 0.90 2cr4A12 VAL 62 HG23 -0.01 -0.00 -0.24 -0.04 0.95 0.65 2cr4A12 TRP 63 H 0.48 0.68 0.13 -0.55 7.97 8.71 2cr4A12 TRP 63 HA 0.07 0.12 0.70 -0.75 4.62 4.76 2cr4A12 TRP 63 HB2 0.51 0.03 0.03 -0.04 3.23 3.76 2cr4A12 TRP 63 HB3 0.23 -0.00 0.14 -0.04 3.23 3.55 2cr4A12 TRP 63 HD1 0.10 -0.12 -0.43 -0.04 7.22 6.72 2cr4A12 TRP 63 HE1 0.07 0.05 -0.26 -0.04 10.20 10.01 2cr4A12 TRP 63 HE3 -0.03 -0.02 -0.21 -0.04 7.59 7.30 2cr4A12 TRP 63 HZ2 0.04 0.04 -0.04 -0.04 7.44 7.45 2cr4A12 TRP 63 HZ3 -0.03 -0.03 -0.22 -0.04 7.13 6.81 2cr4A12 TRP 63 HH2 0.02 0.11 -0.18 -0.04 7.19 7.10 2cr4A12 ASP 64 H -1.20 0.72 0.31 -0.55 8.40 7.67 2cr4A12 ASP 64 HA -0.43 0.14 1.02 -0.75 4.63 4.61 2cr4A12 ASP 64 HB2 -0.45 -0.20 0.17 -0.04 2.71 2.18 2cr4A12 ASP 64 HB3 -0.21 -0.05 0.05 -0.04 2.70 2.44 2cr4A12 GLU 65 H -0.27 0.22 0.16 -0.55 8.60 8.17 2cr4A12 GLU 65 HA 0.01 0.20 0.52 -0.75 4.29 4.27 2cr4A12 GLU 65 HB2 0.29 -0.01 0.10 -0.04 2.09 2.43 2cr4A12 GLU 65 HB3 0.06 -0.01 0.18 -0.04 1.99 2.17 2cr4A12 GLU 65 HG2 0.20 0.07 0.09 -0.04 2.34 2.65 2cr4A12 GLU 65 HG3 0.16 -0.01 0.06 -0.04 2.34 2.51 2cr4A12 THR 66 H -0.08 0.05 0.01 -0.55 8.28 7.72 2cr4A12 THR 66 HA -0.00 0.17 0.49 -0.75 4.39 4.30 2cr4A12 THR 66 HB 0.00 0.05 0.03 -0.04 4.32 4.36 2cr4A12 THR 66 HG23 0.03 0.02 0.06 -0.04 1.22 1.28 2cr4A12 SER 67 H -0.13 -0.11 -0.37 -0.55 8.46 7.30 2cr4A12 SER 67 HA -0.06 0.23 0.76 -0.75 4.49 4.66 2cr4A12 SER 67 HB2 -0.05 -0.08 -0.02 -0.04 3.95 3.76 2cr4A12 SER 67 HB3 -0.07 0.06 -0.04 -0.04 3.93 3.83 2cr4A12 ASN 68 H -0.34 0.06 -0.24 -0.55 8.53 7.46 2cr4A12 ASN 68 HA -0.38 0.04 0.40 -0.75 4.76 4.07 2cr4A12 ASN 68 HB2 0.01 0.01 -0.27 -0.04 2.88 2.59 2cr4A12 ASN 68 HB3 -0.00 0.12 0.24 -0.04 2.79 3.10 2cr4A12 ASN 68 HD21 0.09 -0.00 0.01 -0.04 7.03 7.08 2cr4A12 ASN 68 HD22 0.15 -0.02 0.04 -0.04 7.74 7.87 2cr4A12 LYS 69 H -0.90 0.22 0.13 -0.55 8.42 7.32 2cr4A12 LYS 69 HA -0.05 0.15 0.58 -0.75 4.32 4.24 2cr4A12 LYS 69 HB2 -0.08 -0.03 0.09 -0.04 1.87 1.80 2cr4A12 LYS 69 HB3 -0.08 0.18 -0.10 -0.04 1.79 1.75 2cr4A12 LYS 69 HG2 -0.13 0.15 -0.41 -0.04 1.46 1.02 2cr4A12 LYS 69 HG3 -0.20 -0.13 -0.24 -0.04 1.46 0.85 2cr4A12 LYS 69 HD2 -0.04 -0.05 -0.12 -0.04 1.69 1.43 2cr4A12 LYS 69 HD3 -0.06 0.06 -0.15 -0.04 1.68 1.49 2cr4A12 LYS 69 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2cr4A12 LYS 69 HE3 -0.05 0.09 -0.08 -0.04 2.99 2.91 2cr4A12 VAL 70 H -0.02 0.20 0.16 -0.55 8.24 8.03 2cr4A12 VAL 70 HA 0.01 0.24 1.06 -0.75 4.13 4.69 2cr4A12 VAL 70 HB -0.04 0.08 -0.04 -0.04 2.12 2.08 2cr4A12 VAL 70 HG13 0.18 -0.04 -0.21 -0.04 0.97 0.86 2cr4A12 VAL 70 HG23 -0.05 -0.00 -0.01 -0.04 0.95 0.85 2cr4A12 ARG 71 H 0.01 0.54 0.24 -0.55 8.46 8.69 2cr4A12 ARG 71 HA -0.10 0.18 0.76 -0.75 4.34 4.42 2cr4A12 ARG 71 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 2cr4A12 ARG 71 HB3 -0.36 -0.04 0.10 -0.04 1.80 1.46 2cr4A12 ARG 71 HG2 -0.07 -0.03 -0.16 -0.04 1.67 1.36 2cr4A12 ARG 71 HG3 -0.01 0.04 -0.10 -0.04 1.67 1.56 2cr4A12 ARG 71 HD2 -0.06 0.03 -0.18 -0.04 3.22 2.97 2cr4A12 ARG 71 HD3 0.07 -0.03 -0.10 -0.04 3.22 3.12 2cr4A12 ASN 72 H -0.33 0.21 0.07 -0.55 8.53 7.93 2cr4A12 ASN 72 HA -0.07 0.19 0.74 -0.75 4.76 4.87 2cr4A12 ASN 72 HB2 -0.12 -0.01 0.12 -0.04 2.88 2.83 2cr4A12 ASN 72 HB3 -0.08 -0.02 -0.04 -0.04 2.79 2.60 2cr4A12 ASN 72 HD21 -0.08 -0.02 -0.05 -0.04 7.03 6.84 2cr4A12 ASN 72 HD22 -0.06 0.03 -0.12 -0.04 7.74 7.55 2cr4A12 TYR 73 H 0.09 0.68 -0.06 -0.55 8.29 8.45 2cr4A12 TYR 73 HA -0.01 0.16 0.94 -0.75 4.56 4.91 2cr4A12 TYR 73 HB2 -0.03 0.08 0.22 -0.04 3.06 3.29 2cr4A12 TYR 73 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.96 2cr4A12 TYR 73 HD2 -0.03 0.08 -0.03 -0.04 7.15 7.13 2cr4A12 TYR 73 HE2 -0.06 0.05 -0.06 -0.04 6.85 6.74 2cr4A12 ARG 74 H -0.03 0.23 0.06 -0.55 8.46 8.16 2cr4A12 ARG 74 HA -0.18 -0.03 0.45 -0.75 4.34 3.83 2cr4A12 ARG 74 HB2 -0.18 0.02 0.09 -0.04 1.90 1.78 2cr4A12 ARG 74 HB3 -0.45 0.04 0.11 -0.04 1.80 1.46 2cr4A12 ARG 74 HG2 -1.35 -0.00 -0.22 -0.04 1.67 0.06 2cr4A12 ARG 74 HG3 -0.40 -0.02 -0.05 -0.04 1.67 1.17 2cr4A12 ARG 74 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.02 2cr4A12 ARG 74 HD3 -0.50 -0.00 -0.05 -0.04 3.22 2.63 2cr4A12 ILE 75 H -0.23 0.57 0.46 -0.55 8.25 8.50 2cr4A12 ILE 75 HA -0.08 0.23 0.92 -0.75 4.18 4.50 2cr4A12 ILE 75 HB -0.12 -0.06 0.36 -0.04 1.89 2.02 2cr4A12 ILE 75 HG12 -0.02 0.01 -0.04 -0.04 1.49 1.40 2cr4A12 ILE 75 HG13 -0.05 0.05 0.03 -0.04 1.21 1.20 2cr4A12 ILE 75 HG23 -0.07 0.01 -0.02 -0.04 0.93 0.81 2cr4A12 ILE 75 HD13 -0.09 -0.06 -0.20 -0.04 0.88 0.48 2cr4A12 PHE 76 H -0.28 0.56 0.20 -0.55 8.34 8.26 2cr4A12 PHE 76 HA -0.11 0.09 0.48 -0.75 4.62 4.32 2cr4A12 PHE 76 HB2 -2.06 -0.00 -0.02 -0.04 3.15 1.03 2cr4A12 PHE 76 HB3 -0.29 -0.08 0.05 -0.04 3.06 2.70 2cr4A12 PHE 76 HD2 -0.23 0.05 -0.05 -0.04 7.28 7.01 2cr4A12 PHE 76 HE2 0.03 0.06 -0.01 -0.04 7.38 7.42 2cr4A12 PHE 76 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2cr4A12 GLU 77 H 0.23 0.17 0.07 -0.55 8.60 8.52 2cr4A12 GLU 77 HA 0.21 0.23 0.81 -0.75 4.29 4.79 2cr4A12 GLU 77 HB2 0.20 0.07 -0.13 -0.04 2.09 2.20 2cr4A12 GLU 77 HB3 0.15 0.00 0.18 -0.04 1.99 2.27 2cr4A12 GLU 77 HG2 0.08 -0.10 -0.23 -0.04 2.34 2.04 2cr4A12 GLU 77 HG3 0.14 0.03 -0.12 -0.04 2.34 2.35 2cr4A12 LYS 78 H 0.33 0.62 0.13 -0.55 8.42 8.95 2cr4A12 LYS 78 HA 0.13 0.17 0.98 -0.75 4.32 4.84 2cr4A12 LYS 78 HB2 0.20 0.03 -0.05 -0.04 1.87 2.01 2cr4A12 LYS 78 HB3 0.17 0.03 -0.00 -0.04 1.79 1.95 2cr4A12 LYS 78 HG2 -0.07 0.02 -0.39 -0.04 1.46 0.98 2cr4A12 LYS 78 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 2cr4A12 LYS 78 HD2 -0.53 0.09 -0.04 -0.04 1.69 1.16 2cr4A12 LYS 78 HD3 -0.20 0.01 -0.06 -0.04 1.68 1.40 2cr4A12 LYS 78 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.80 2cr4A12 LYS 78 HE3 -0.28 0.01 -0.04 -0.04 2.99 2.65 2cr4A12 ASP 79 H 0.02 0.20 0.13 -0.55 8.40 8.21 2cr4A12 ASP 79 HA -0.02 0.05 0.30 -0.75 4.63 4.22 2cr4A12 ASP 79 HB2 -0.04 -0.02 -0.11 -0.04 2.71 2.50 2cr4A12 ASP 79 HB3 -0.04 0.12 -0.06 -0.04 2.70 2.68 2cr4A12 SER 80 H 0.00 -0.01 -0.66 -0.55 8.46 7.25 2cr4A12 SER 80 HA -0.06 -0.01 0.14 -0.75 4.49 3.80 2cr4A12 SER 80 HB2 -0.03 -0.09 -0.28 -0.04 3.95 3.51 2cr4A12 SER 80 HB3 -0.06 0.17 0.24 -0.04 3.93 4.24 2cr4A12 LYS 81 H -0.04 0.39 -0.28 -0.55 8.42 7.94 2cr4A12 LYS 81 HA -0.33 0.23 0.61 -0.75 4.32 4.07 2cr4A12 LYS 81 HB2 -0.03 0.05 -0.19 -0.04 1.87 1.66 2cr4A12 LYS 81 HB3 -0.05 -0.27 -0.51 -0.04 1.79 0.92 2cr4A12 LYS 81 HG2 -0.10 0.23 -0.47 -0.04 1.46 1.08 2cr4A12 LYS 81 HG3 -0.07 0.21 -0.41 -0.04 1.46 1.15 2cr4A12 LYS 81 HD2 -0.11 -0.01 -0.25 -0.04 1.69 1.29 2cr4A12 LYS 81 HD3 -0.08 -0.28 -0.13 -0.04 1.68 1.15 2cr4A12 LYS 81 HE2 -0.06 0.08 -0.04 -0.04 2.99 2.93 2cr4A12 LYS 81 HE3 -0.07 0.03 -0.06 -0.04 2.99 2.84 2cr4A12 PHE 82 H -0.33 0.57 0.12 -0.55 8.34 8.15 2cr4A12 PHE 82 HA 0.11 0.37 0.66 -0.75 4.62 5.01 2cr4A12 PHE 82 HB2 0.13 -0.07 0.06 -0.04 3.15 3.23 2cr4A12 PHE 82 HB3 0.08 0.06 0.02 -0.04 3.06 3.18 2cr4A12 PHE 82 HD2 0.07 0.04 -0.12 -0.04 7.28 7.24 2cr4A12 PHE 82 HE2 0.07 -0.09 0.03 -0.04 7.38 7.34 2cr4A12 PHE 82 HZ 0.06 0.01 0.00 -0.04 7.32 7.36 2cr4A12 TYR 83 H 0.12 0.38 0.21 -0.55 8.29 8.45 2cr4A12 TYR 83 HA 0.27 0.26 0.96 -0.75 4.56 5.31 2cr4A12 TYR 83 HB2 0.10 -0.08 -0.14 -0.04 3.06 2.91 2cr4A12 TYR 83 HB3 0.08 -0.01 -0.31 -0.04 2.98 2.70 2cr4A12 TYR 83 HD2 0.13 -0.06 -0.34 -0.04 7.15 6.84 2cr4A12 TYR 83 HE2 -0.12 0.05 -0.33 -0.04 6.85 6.41 2cr4A12 LEU 84 H 0.44 0.08 0.24 -0.55 8.37 8.59 2cr4A12 LEU 84 HA 0.30 0.42 1.04 -0.75 4.35 5.35 2cr4A12 LEU 84 HB2 0.32 -0.03 0.06 -0.04 1.64 1.95 2cr4A12 LEU 84 HB3 0.29 0.03 0.07 -0.04 1.64 1.99 2cr4A12 LEU 84 HG 0.37 -0.07 -0.14 -0.04 1.64 1.75 2cr4A12 LEU 84 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 2cr4A12 LEU 84 HD23 0.14 0.10 -0.23 -0.04 0.89 0.85 2cr4A12 GLU 85 H 0.37 -0.07 0.22 -0.55 8.60 8.59 2cr4A12 GLU 85 HA 0.21 0.27 0.84 -0.75 4.29 4.86 2cr4A12 GLU 85 HB2 0.12 0.05 0.08 -0.04 2.09 2.29 2cr4A12 GLU 85 HB3 0.19 0.09 0.10 -0.04 1.99 2.34 2cr4A12 GLU 85 HG2 0.20 0.10 0.24 -0.04 2.34 2.84 2cr4A12 GLU 85 HG3 0.08 -0.35 0.11 -0.04 2.34 2.14 2cr4A12 GLY 86 H 0.22 -0.00 -0.02 -0.55 8.43 8.08 2cr4A12 GLY 86 HA2 -1.04 0.05 0.19 -0.51 4.01 2.69 2cr4A12 GLY 86 HA3 -0.20 0.28 0.76 -0.51 4.01 4.33 2cr4A12 GLU 87 H -0.06 0.13 -0.08 -0.55 8.60 8.04 2cr4A12 GLU 87 HA -0.15 0.19 0.60 -0.75 4.29 4.19 2cr4A12 GLU 87 HB2 -0.07 0.05 0.04 -0.04 2.09 2.07 2cr4A12 GLU 87 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 2cr4A12 GLU 87 HG2 -0.03 -0.00 -0.21 -0.04 2.34 2.05 2cr4A12 GLU 87 HG3 -0.07 0.01 -0.07 -0.04 2.34 2.17 2cr4A12 VAL 88 H -0.01 -0.11 -0.04 -0.55 8.24 7.53 2cr4A12 VAL 88 HA -0.22 0.23 0.82 -0.75 4.13 4.21 2cr4A12 VAL 88 HB 0.07 -0.16 0.21 -0.04 2.12 2.21 2cr4A12 VAL 88 HG13 -0.27 0.04 -0.10 -0.04 0.97 0.59 2cr4A12 VAL 88 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2cr4A12 LEU 89 H -0.32 0.26 0.04 -0.55 8.37 7.80 2cr4A12 LEU 89 HA 0.09 0.21 0.70 -0.75 4.35 4.60 2cr4A12 LEU 89 HB2 -0.12 0.01 -0.23 -0.04 1.64 1.27 2cr4A12 LEU 89 HB3 0.10 0.02 -0.41 -0.04 1.64 1.31 2cr4A12 LEU 89 HG -0.10 -0.15 -0.66 -0.04 1.64 0.69 2cr4A12 LEU 89 HD13 -0.16 0.05 -0.17 -0.04 0.93 0.61 2cr4A12 LEU 89 HD23 -0.08 0.05 -0.18 -0.04 0.89 0.64 2cr4A12 PHE 90 H 0.12 0.23 -0.19 -0.55 8.34 7.95 2cr4A12 PHE 90 HA -0.06 0.11 0.70 -0.75 4.62 4.62 2cr4A12 PHE 90 HB2 0.05 0.06 0.04 -0.04 3.15 3.25 2cr4A12 PHE 90 HB3 -0.02 -0.08 0.05 -0.04 3.06 2.97 2cr4A12 PHE 90 HD2 -0.08 0.05 -0.16 -0.04 7.28 7.05 2cr4A12 PHE 90 HE2 -0.34 -0.00 -0.09 -0.04 7.38 6.90 2cr4A12 PHE 90 HZ -1.79 0.01 -0.06 -0.04 7.32 5.45 2cr4A12 VAL 91 H 0.02 0.21 0.12 -0.55 8.24 8.04 2cr4A12 VAL 91 HA -0.11 0.26 0.47 -0.75 4.13 3.99 2cr4A12 VAL 91 HB -0.02 0.01 0.16 -0.04 2.12 2.23 2cr4A12 VAL 91 HG13 0.03 -0.04 -0.05 -0.04 0.97 0.86 2cr4A12 VAL 91 HG23 -0.04 0.03 0.11 -0.04 0.95 1.01 2cr4A12 SER 92 H 0.13 0.03 -0.65 -0.55 8.46 7.43 2cr4A12 SER 92 HA 0.31 0.19 0.67 -0.75 4.49 4.91 2cr4A12 SER 92 HB2 0.18 -0.09 0.07 -0.04 3.95 4.06 2cr4A12 SER 92 HB3 0.11 0.22 -0.07 -0.04 3.93 4.15 2cr4A12 VAL 93 H 0.51 0.23 0.14 -0.55 8.24 8.57 2cr4A12 VAL 93 HA 0.15 0.12 0.36 -0.75 4.13 4.00 2cr4A12 VAL 93 HB 0.08 -0.02 0.07 -0.04 2.12 2.21 2cr4A12 VAL 93 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 2cr4A12 VAL 93 HG23 -0.36 0.02 0.06 -0.04 0.95 0.63 2cr4A12 GLY 94 H 0.11 0.05 -0.28 -0.55 8.43 7.77 2cr4A12 GLY 94 HA2 -0.01 0.17 0.26 -0.51 4.01 3.92 2cr4A12 GLY 94 HA3 0.02 0.03 0.23 -0.51 4.01 3.78 2cr4A12 SER 95 H 0.02 0.07 -0.18 -0.55 8.46 7.83 2cr4A12 SER 95 HA -0.06 0.07 0.34 -0.75 4.49 4.09 2cr4A12 SER 95 HB2 0.11 -0.02 0.13 -0.04 3.95 4.13 2cr4A12 SER 95 HB3 0.19 0.06 -0.02 -0.04 3.93 4.11 2cr4A12 MET 96 H -0.28 0.31 -0.30 -0.55 8.47 7.66 2cr4A12 MET 96 HA -3.07 0.02 0.33 -0.75 4.52 1.05 2cr4A12 MET 96 HB2 -0.68 -0.01 0.05 -0.04 2.15 1.48 2cr4A12 MET 96 HB3 -0.37 0.18 0.15 -0.04 2.03 1.95 2cr4A12 MET 96 HG2 -0.40 0.01 -0.23 -0.04 2.63 1.96 2cr4A12 MET 96 HG3 -1.51 -0.02 -0.04 -0.04 2.56 0.96 2cr4A12 MET 96 HE3 0.03 0.00 -0.05 -0.04 2.10 2.04 2cr4A12 VAL 97 H -0.30 0.55 -0.08 -0.55 8.24 7.86 2cr4A12 VAL 97 HA -0.15 -0.02 0.38 -0.75 4.13 3.58 2cr4A12 VAL 97 HB -0.21 0.13 0.16 -0.04 2.12 2.16 2cr4A12 VAL 97 HG13 -0.25 -0.01 -0.07 -0.04 0.97 0.61 2cr4A12 VAL 97 HG23 -0.13 -0.03 -0.01 -0.04 0.95 0.74 2cr4A12 GLU 98 H -0.29 0.44 -0.13 -0.55 8.60 8.08 2cr4A12 GLU 98 HA -0.62 0.05 0.40 -0.75 4.29 3.37 2cr4A12 GLU 98 HB2 -0.12 0.05 0.05 -0.04 2.09 2.02 2cr4A12 GLU 98 HB3 -0.17 -0.03 0.07 -0.04 1.99 1.82 2cr4A12 GLU 98 HG2 -0.24 -0.00 0.04 -0.04 2.34 2.10 2cr4A12 GLU 98 HG3 -0.14 0.03 -0.00 -0.04 2.34 2.18 2cr4A12 HIS 99 H -0.23 0.47 -0.28 -0.55 8.41 7.83 2cr4A12 HIS 99 HA -0.09 0.02 0.48 -0.75 4.63 4.28 2cr4A12 HIS 99 HB2 0.10 -0.07 0.07 -0.04 3.26 3.32 2cr4A12 HIS 99 HB3 -0.60 0.15 0.23 -0.04 3.20 2.94 2cr4A12 HIS 99 HD2 0.02 -0.03 -0.00 -0.04 6.97 6.91 2cr4A12 HIS 99 HE1 0.19 -0.00 -0.06 -0.04 7.75 7.83 2cr4A12 TYR 100 H -0.19 0.64 0.05 -0.55 8.29 8.25 2cr4A12 TYR 100 HA 0.12 0.20 0.51 -0.75 4.56 4.63 2cr4A12 TYR 100 HB2 -0.09 0.07 0.14 -0.04 3.06 3.15 2cr4A12 TYR 100 HB3 -0.05 -0.08 -0.01 -0.04 2.98 2.81 2cr4A12 TYR 100 HD2 0.01 0.11 -0.07 -0.04 7.15 7.15 2cr4A12 TYR 100 HE2 0.03 -0.05 -0.06 -0.04 6.85 6.72 2cr4A12 HIS 101 H 0.14 0.51 -0.28 -0.55 8.41 8.24 2cr4A12 HIS 101 HA -0.03 -0.02 0.31 -0.75 4.63 4.14 2cr4A12 HIS 101 HB2 -0.05 0.30 0.12 -0.04 3.26 3.59 2cr4A12 HIS 101 HB3 -0.03 -0.08 0.01 -0.04 3.20 3.05 2cr4A12 HIS 101 HD2 -0.04 -0.07 0.04 -0.04 6.97 6.85 2cr4A12 HIS 101 HE1 -0.08 -0.11 -0.11 -0.04 7.75 7.40 2cr4A12 THR 102 H 0.06 0.22 -0.92 -0.55 8.28 7.09 2cr4A12 THR 102 HA 0.05 0.12 0.89 -0.75 4.39 4.70 2cr4A12 THR 102 HB 0.08 -0.09 0.06 -0.04 4.32 4.33 2cr4A12 THR 102 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.10 2cr4A12 HIS 103 H 0.12 0.19 0.10 -0.55 8.41 8.27 2cr4A12 HIS 103 HA 0.02 0.07 0.97 -0.75 4.63 4.93 2cr4A12 HIS 103 HB2 -0.18 0.06 0.11 -0.04 3.26 3.21 2cr4A12 HIS 103 HB3 0.18 0.03 0.01 -0.04 3.20 3.37 2cr4A12 HIS 103 HD2 -0.08 0.01 -0.37 -0.04 6.97 6.49 2cr4A12 HIS 103 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.69 2cr4A12 VAL 104 H 0.01 0.11 0.05 -0.55 8.24 7.86 2cr4A12 VAL 104 HA -0.00 0.00 0.22 -0.75 4.13 3.60 2cr4A12 VAL 104 HB 0.02 -0.00 -0.07 -0.04 2.12 2.03 2cr4A12 VAL 104 HG13 0.03 0.09 -0.35 -0.04 0.97 0.70 2cr4A12 VAL 104 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.87 2cr4A12 LEU 105 H -0.12 0.32 0.16 -0.55 8.37 8.18 2cr4A12 LEU 105 HA -0.28 0.09 0.50 -0.75 4.35 3.91 2cr4A12 LEU 105 HB2 -0.19 -0.01 -0.03 -0.04 1.64 1.37 2cr4A12 LEU 105 HB3 -0.89 -0.03 0.07 -0.04 1.64 0.76 2cr4A12 LEU 105 HG -0.35 0.09 0.14 -0.04 1.64 1.49 2cr4A12 LEU 105 HD13 -0.54 -0.02 -0.15 -0.04 0.93 0.18 2cr4A12 LEU 105 HD23 -1.15 -0.01 -0.04 -0.04 0.89 -0.35 2cr4A12 PRO 106 HA 0.12 0.07 0.43 -0.51 4.44 4.55 2cr4A12 PRO 106 HB2 0.15 0.03 -0.01 -0.04 2.28 2.41 2cr4A12 PRO 106 HB3 0.14 0.02 0.11 -0.04 2.02 2.25 2cr4A12 PRO 106 HG2 0.37 0.05 0.02 -0.04 2.03 2.43 2cr4A12 PRO 106 HG3 0.22 -0.03 0.03 -0.04 2.03 2.21 2cr4A12 PRO 106 HD2 -0.09 0.07 0.18 -0.04 3.68 3.81 2cr4A12 PRO 106 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 2cr4A12 SER 107 H 0.08 0.13 0.18 -0.55 8.46 8.31 2cr4A12 SER 107 HA 0.03 0.00 0.33 -0.75 4.49 4.10 2cr4A12 SER 107 HB2 -0.01 0.21 0.28 -0.04 3.95 4.39 2cr4A12 SER 107 HB3 -0.02 -0.04 0.18 -0.04 3.93 4.01 2cr4A12 HIS 108 H 0.11 0.19 -0.07 -0.55 8.41 8.10 2cr4A12 HIS 108 HA -0.01 0.08 0.42 -0.75 4.63 4.37 2cr4A12 HIS 108 HB2 0.06 0.15 -0.54 -0.04 3.26 2.89 2cr4A12 HIS 108 HB3 0.02 0.03 -0.17 -0.04 3.20 3.03 2cr4A12 HIS 108 HD2 -0.04 0.15 -0.01 -0.04 6.97 7.02 2cr4A12 HIS 108 HE1 -0.07 -0.00 -0.12 -0.04 7.75 7.51 2cr4A12 GLN 109 H -0.03 -0.03 0.09 -0.55 8.47 7.95 2cr4A12 GLN 109 HA 0.03 0.27 0.91 -0.75 4.36 4.81 2cr4A12 GLN 109 HB2 -0.02 0.05 -0.00 -0.04 2.15 2.14 2cr4A12 GLN 109 HB3 -0.06 0.05 -0.10 -0.04 2.02 1.87 2cr4A12 GLN 109 HG2 -0.25 -0.09 0.07 -0.04 2.40 2.08 2cr4A12 GLN 109 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.33 2cr4A12 GLN 109 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.83 2cr4A12 GLN 109 HE22 -0.06 0.03 -0.03 -0.04 7.69 7.59 2cr4A12 SER 110 H 0.25 0.00 0.07 -0.55 8.46 8.23 2cr4A12 SER 110 HA 0.06 0.30 0.87 -0.75 4.49 4.96 2cr4A12 SER 110 HB2 0.08 -0.05 0.15 -0.04 3.95 4.09 2cr4A12 SER 110 HB3 0.04 0.03 0.20 -0.04 3.93 4.16 2cr4A12 LEU 111 H 0.10 0.23 -0.35 -0.55 8.37 7.81 2cr4A12 LEU 111 HA -0.15 0.17 0.96 -0.75 4.35 4.58 2cr4A12 LEU 111 HB2 -1.38 -0.08 -0.08 -0.04 1.64 0.05 2cr4A12 LEU 111 HB3 -0.33 0.01 0.04 -0.04 1.64 1.32 2cr4A12 LEU 111 HG -0.17 0.01 -0.16 -0.04 1.64 1.27 2cr4A12 LEU 111 HD13 -0.18 -0.03 -0.09 -0.04 0.93 0.58 2cr4A12 LEU 111 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.47 2cr4A12 LEU 112 H -0.05 0.14 -0.06 -0.55 8.37 7.86 2cr4A12 LEU 112 HA -0.09 0.18 0.76 -0.75 4.35 4.45 2cr4A12 LEU 112 HB2 -0.05 -0.03 -0.10 -0.04 1.64 1.41 2cr4A12 LEU 112 HB3 -0.06 0.07 -0.08 -0.04 1.64 1.54 2cr4A12 LEU 112 HG -0.02 -0.18 -0.34 -0.04 1.64 1.06 2cr4A12 LEU 112 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.78 2cr4A12 LEU 112 HD23 0.02 0.04 -0.45 -0.04 0.89 0.46 2cr4A12 LEU 113 H -0.07 0.25 -0.09 -0.55 8.37 7.90 2cr4A12 LEU 113 HA -0.03 0.22 0.87 -0.75 4.35 4.66 2cr4A12 LEU 113 HB2 -0.01 0.06 0.11 -0.04 1.64 1.75 2cr4A12 LEU 113 HB3 -0.64 0.01 -0.06 -0.04 1.64 0.92 2cr4A12 LEU 113 HG -0.14 -0.01 -0.12 -0.04 1.64 1.33 2cr4A12 LEU 113 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 2cr4A12 LEU 113 HD23 -0.24 0.01 -0.25 -0.04 0.89 0.38 2cr4A12 ARG 114 H 0.01 0.20 0.14 -0.55 8.46 8.25 2cr4A12 ARG 114 HA -0.41 0.16 0.75 -0.75 4.34 4.09 2cr4A12 ARG 114 HB2 -0.14 0.06 0.25 -0.04 1.90 2.03 2cr4A12 ARG 114 HB3 -0.81 0.00 0.00 -0.04 1.80 0.95 2cr4A12 ARG 114 HG2 -0.17 -0.00 -0.04 -0.04 1.67 1.41 2cr4A12 ARG 114 HG3 -0.14 -0.10 -0.25 -0.04 1.67 1.14 2cr4A12 ARG 114 HD2 -0.01 -0.09 -0.10 -0.04 3.22 2.98 2cr4A12 ARG 114 HD3 0.02 -0.02 -0.28 -0.04 3.22 2.90 2cr4A12 HIS 115 H 0.03 0.13 0.00 -0.55 8.41 8.02 2cr4A12 HIS 115 HA 0.03 0.22 0.87 -0.75 4.63 5.00 2cr4A12 HIS 115 HB2 -0.04 0.01 -0.01 -0.04 3.26 3.18 2cr4A12 HIS 115 HB3 -0.04 0.03 0.03 -0.04 3.20 3.17 2cr4A12 HIS 115 HD2 0.03 0.06 -0.09 -0.04 6.97 6.92 2cr4A12 HIS 115 HE1 0.00 -0.02 -0.06 -0.04 7.75 7.63 2cr4A12 PRO 116 HA -2.07 0.07 0.50 -0.51 4.44 2.43 2cr4A12 PRO 116 HB2 -0.30 0.01 0.14 -0.04 2.28 2.08 2cr4A12 PRO 116 HB3 -0.54 0.01 0.13 -0.04 2.02 1.58 2cr4A12 PRO 116 HG2 -0.18 -0.02 -0.02 -0.04 2.03 1.77 2cr4A12 PRO 116 HG3 -0.18 0.08 0.07 -0.04 2.03 1.96 2cr4A12 PRO 116 HD2 -0.11 0.10 0.18 -0.04 3.68 3.79 2cr4A12 PRO 116 HD3 0.04 0.20 0.12 -0.04 3.65 3.97 2cr4A12 TYR 117 H -0.31 0.11 0.38 -0.55 8.29 7.91 2cr4A12 TYR 117 HA -0.39 0.17 0.72 -0.75 4.56 4.31 2cr4A12 TYR 117 HB2 -0.50 0.03 -0.11 -0.04 3.06 2.43 2cr4A12 TYR 117 HB3 -0.16 -0.13 0.24 -0.04 2.98 2.88 2cr4A12 TYR 117 HD2 -0.26 0.05 0.03 -0.04 7.15 6.92 2cr4A12 TYR 117 HE2 0.01 0.04 -0.14 -0.04 6.85 6.71 2cr4A12 GLY 118 H -0.59 0.20 0.05 -0.55 8.43 7.55 2cr4A12 GLY 118 HA2 -0.60 0.04 0.33 -0.51 4.01 3.28 2cr4A12 GLY 118 HA3 -0.59 0.08 0.38 -0.51 4.01 3.37 2cr4A12 TYR 119 H -0.09 0.35 -0.97 -0.55 8.29 7.03 2cr4A12 TYR 119 HA -0.10 -0.03 0.30 -0.75 4.56 3.97 2cr4A12 TYR 119 HB2 -0.09 -0.05 -0.01 -0.04 3.06 2.86 2cr4A12 TYR 119 HB3 -0.11 0.07 -0.17 -0.04 2.98 2.73 2cr4A12 TYR 119 HD2 -0.03 -0.06 -0.31 -0.04 7.15 6.71 2cr4A12 TYR 119 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 2cr4A12 THR 120 H -0.85 0.09 0.12 -0.55 8.28 7.09 2cr4A12 THR 120 HA -0.11 0.22 0.87 -0.75 4.39 4.62 2cr4A12 THR 120 HB -0.19 0.08 0.01 -0.04 4.32 4.18 2cr4A12 THR 120 HG23 -0.33 -0.03 0.12 -0.04 1.22 0.94 2cr4A12 SER 121 H -0.00 0.28 0.01 -0.55 8.46 8.19 2cr4A12 SER 121 HA 0.14 0.14 0.95 -0.75 4.49 4.96 2cr4A12 SER 121 HB2 0.21 0.00 -0.10 -0.04 3.95 4.02 2cr4A12 SER 121 HB3 -0.09 0.01 0.16 -0.04 3.93 3.97 2cr4A12 GLY 122 H -0.00 0.25 0.04 -0.55 8.43 8.18 2cr4A12 GLY 122 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 2cr4A12 GLY 122 HA3 -0.03 0.18 0.57 -0.51 4.01 4.22 2cr4A12 PRO 123 HA -0.02 0.00 0.42 -0.51 4.44 4.34 2cr4A12 PRO 123 HB2 -0.01 -0.02 -0.22 -0.04 2.28 1.98 2cr4A12 PRO 123 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 2cr4A12 PRO 123 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 2cr4A12 PRO 123 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2cr4A12 PRO 123 HD2 -0.02 0.16 0.20 -0.04 3.68 3.97 2cr4A12 PRO 123 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 2cr4A12 SER 124 H -0.02 0.08 0.13 -0.55 8.46 8.10 2cr4A12 SER 124 HA -0.04 0.16 0.46 -0.75 4.49 4.33 2cr4A12 SER 124 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 2cr4A12 SER 124 HB3 -0.03 0.02 -0.00 -0.04 3.93 3.88 2cr4A12 SER 125 H -0.02 0.10 0.01 -0.55 8.46 8.01 2cr4A12 SER 125 HA -0.02 0.19 0.87 -0.75 4.49 4.78 2cr4A12 SER 125 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.97 2cr4A12 SER 125 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2cr4A12 GLY 126 H -0.01 0.21 -0.06 -0.55 8.43 8.01 2cr4A12 GLY 126 HA2 -0.01 0.13 0.30 -0.51 4.01 3.93 2cr4A12 GLY 126 HA3 -0.01 0.07 0.11 -0.51 4.01 3.67