============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 6.096 -1.399 7.616 -99.200 -91.000 HIS 16 0.900 2.008 -15.985 9.509 -99.200 -91.000 TRP 36 1.040 -2.869 4.470 1.040 -99.200 -91.000 TRP6 36 1.020 -0.858 3.775 2.059 -99.200 -91.000 TYR 69 0.840 1.396 -2.414 0.051 -99.200 -91.000 TYR 83 0.840 8.664 5.114 -3.528 -99.200 -91.000 PHE 84 1.000 4.743 3.715 3.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr3A12 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2cr3A12 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.67 2cr3A12 SER 2 H -0.00 0.21 0.08 -0.55 8.46 8.21 2cr3A12 SER 2 HA -0.00 0.14 0.93 -0.75 4.49 4.81 2cr3A12 SER 2 HB2 -0.00 0.05 -0.11 -0.04 3.95 3.85 2cr3A12 SER 2 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2cr3A12 SER 3 H -0.00 0.19 0.11 -0.55 8.46 8.21 2cr3A12 SER 3 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2cr3A12 SER 3 HB2 -0.00 -0.01 0.00 -0.04 3.95 3.90 2cr3A12 SER 3 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 2cr3A12 GLY 4 H -0.00 0.26 0.12 -0.55 8.43 8.26 2cr3A12 GLY 4 HA2 -0.00 0.09 0.51 -0.51 4.01 4.10 2cr3A12 GLY 4 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 2cr3A12 SER 5 H -0.00 0.08 0.13 -0.55 8.46 8.12 2cr3A12 SER 5 HA -0.01 0.11 0.60 -0.75 4.49 4.43 2cr3A12 SER 5 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.01 2cr3A12 SER 5 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 2cr3A12 SER 6 H -0.01 0.07 0.17 -0.55 8.46 8.15 2cr3A12 SER 6 HA -0.01 0.26 0.84 -0.75 4.49 4.83 2cr3A12 SER 6 HB2 -0.03 -0.10 0.12 -0.04 3.95 3.90 2cr3A12 SER 6 HB3 -0.02 0.06 0.03 -0.04 3.93 3.96 2cr3A12 GLY 7 H -0.03 0.11 0.04 -0.55 8.43 8.01 2cr3A12 GLY 7 HA2 -0.04 -0.04 0.39 -0.51 4.01 3.81 2cr3A12 GLY 7 HA3 -0.02 0.20 0.70 -0.51 4.01 4.38 2cr3A12 VAL 8 H -0.05 0.22 0.20 -0.55 8.24 8.06 2cr3A12 VAL 8 HA -0.00 0.20 0.72 -0.75 4.13 4.29 2cr3A12 VAL 8 HB 0.07 0.02 0.12 -0.04 2.12 2.29 2cr3A12 VAL 8 HG13 0.03 0.00 -0.17 -0.04 0.97 0.80 2cr3A12 VAL 8 HG23 -0.24 -0.02 -0.17 -0.04 0.95 0.48 2cr3A12 GLU 9 H 0.00 0.21 0.19 -0.55 8.60 8.46 2cr3A12 GLU 9 HA -0.02 0.14 0.83 -0.75 4.29 4.48 2cr3A12 GLU 9 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 2cr3A12 GLU 9 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2cr3A12 GLU 9 HG2 -0.01 -0.02 0.30 -0.04 2.34 2.57 2cr3A12 GLU 9 HG3 -0.06 -0.01 0.24 -0.04 2.34 2.47 2cr3A12 VAL 10 H -0.03 0.24 0.12 -0.55 8.24 8.03 2cr3A12 VAL 10 HA -0.01 0.18 0.79 -0.75 4.13 4.34 2cr3A12 VAL 10 HB -0.01 0.02 0.17 -0.04 2.12 2.25 2cr3A12 VAL 10 HG13 0.06 0.00 -0.19 -0.04 0.97 0.80 2cr3A12 VAL 10 HG23 -0.13 0.03 -0.15 -0.04 0.95 0.66 2cr3A12 GLU 11 H -0.07 0.52 0.13 -0.55 8.60 8.63 2cr3A12 GLU 11 HA 0.04 0.00 0.49 -0.75 4.29 4.06 2cr3A12 GLU 11 HB2 0.13 0.05 0.22 -0.04 2.09 2.45 2cr3A12 GLU 11 HB3 0.65 -0.04 0.23 -0.04 1.99 2.78 2cr3A12 GLU 11 HG2 0.00 0.09 -0.02 -0.04 2.34 2.37 2cr3A12 GLU 11 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 2cr3A12 SER 12 H -0.01 0.11 0.33 -0.55 8.46 8.34 2cr3A12 SER 12 HA 0.17 0.09 0.76 -0.75 4.49 4.75 2cr3A12 SER 12 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 2cr3A12 SER 12 HB3 -0.02 -0.05 0.20 -0.04 3.93 4.03 2cr3A12 PHE 13 H 0.23 0.52 0.42 -0.55 8.34 8.95 2cr3A12 PHE 13 HA 0.05 0.15 0.80 -0.75 4.62 4.87 2cr3A12 PHE 13 HB2 0.07 0.07 -0.01 -0.04 3.15 3.24 2cr3A12 PHE 13 HB3 0.03 -0.14 0.08 -0.04 3.06 2.99 2cr3A12 PHE 13 HD2 0.09 0.02 -0.22 -0.04 7.28 7.13 2cr3A12 PHE 13 HE2 0.17 -0.02 -0.00 -0.04 7.38 7.49 2cr3A12 PHE 13 HZ 0.09 -0.06 0.03 -0.04 7.32 7.33 2cr3A12 LEU 14 H 0.24 0.21 0.14 -0.55 8.37 8.42 2cr3A12 LEU 14 HA 0.11 0.13 0.73 -0.75 4.35 4.57 2cr3A12 LEU 14 HB2 0.06 0.08 -0.24 -0.04 1.64 1.50 2cr3A12 LEU 14 HB3 0.06 -0.02 0.06 -0.04 1.64 1.70 2cr3A12 LEU 14 HG 0.04 -0.04 0.01 -0.04 1.64 1.61 2cr3A12 LEU 14 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 2cr3A12 LEU 14 HD23 0.06 -0.00 0.13 -0.04 0.89 1.03 2cr3A12 VAL 15 H 0.09 0.84 0.40 -0.55 8.24 9.01 2cr3A12 VAL 15 HA 0.08 0.20 0.75 -0.75 4.13 4.41 2cr3A12 VAL 15 HB 0.08 -0.12 0.12 -0.04 2.12 2.15 2cr3A12 VAL 15 HG13 0.07 0.08 -0.19 -0.04 0.97 0.89 2cr3A12 VAL 15 HG23 0.04 -0.04 -0.30 -0.04 0.95 0.60 2cr3A12 HIS 16 H 0.18 0.13 0.15 -0.55 8.41 8.33 2cr3A12 HIS 16 HA 0.02 0.02 0.70 -0.75 4.63 4.61 2cr3A12 HIS 16 HB2 0.01 0.18 -0.02 -0.04 3.26 3.40 2cr3A12 HIS 16 HB3 0.01 -0.03 -0.08 -0.04 3.20 3.06 2cr3A12 HIS 16 HD2 0.00 -0.23 -0.37 -0.04 6.97 6.33 2cr3A12 HIS 16 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 2cr3A12 PRO 17 HA -0.21 0.33 0.33 -0.51 4.44 4.38 2cr3A12 PRO 17 HB2 -0.22 0.10 0.15 -0.04 2.28 2.27 2cr3A12 PRO 17 HB3 -0.15 -0.04 0.12 -0.04 2.02 1.91 2cr3A12 PRO 17 HG2 -0.36 0.10 0.13 -0.04 2.03 1.86 2cr3A12 PRO 17 HG3 -0.12 -0.02 0.10 -0.04 2.03 1.95 2cr3A12 PRO 17 HD2 -0.14 0.18 -0.13 -0.04 3.68 3.54 2cr3A12 PRO 17 HD3 -0.08 -0.05 -0.20 -0.04 3.65 3.28 2cr3A12 GLY 18 H -0.13 0.29 0.18 -0.55 8.43 8.23 2cr3A12 GLY 18 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 2cr3A12 GLY 18 HA3 0.05 0.19 0.82 -0.51 4.01 4.56 2cr3A12 ASP 19 H 0.11 0.31 0.09 -0.55 8.40 8.36 2cr3A12 ASP 19 HA 0.08 0.21 0.68 -0.75 4.63 4.86 2cr3A12 ASP 19 HB2 0.18 -0.01 0.16 -0.04 2.71 2.99 2cr3A12 ASP 19 HB3 0.07 -0.02 0.15 -0.04 2.70 2.86 2cr3A12 LEU 20 H 0.02 0.20 0.15 -0.55 8.37 8.19 2cr3A12 LEU 20 HA -0.03 0.27 0.98 -0.75 4.35 4.82 2cr3A12 LEU 20 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 2cr3A12 LEU 20 HB3 -0.01 0.01 0.18 -0.04 1.64 1.77 2cr3A12 LEU 20 HG -0.06 -0.01 -0.35 -0.04 1.64 1.18 2cr3A12 LEU 20 HD13 -0.05 0.01 -0.29 -0.04 0.93 0.55 2cr3A12 LEU 20 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2cr3A12 LEU 21 H -0.07 0.60 0.17 -0.55 8.37 8.52 2cr3A12 LEU 21 HA -0.11 0.10 0.57 -0.75 4.35 4.15 2cr3A12 LEU 21 HB2 -0.09 -0.04 0.00 -0.04 1.64 1.46 2cr3A12 LEU 21 HB3 -0.15 -0.04 0.19 -0.04 1.64 1.60 2cr3A12 LEU 21 HG -0.40 0.01 -0.34 -0.04 1.64 0.87 2cr3A12 LEU 21 HD13 -0.27 0.02 -0.16 -0.04 0.93 0.48 2cr3A12 LEU 21 HD23 -0.23 -0.01 -0.16 -0.04 0.89 0.45 2cr3A12 GLN 22 H -0.13 0.25 0.24 -0.55 8.47 8.29 2cr3A12 GLN 22 HA -0.22 0.41 1.11 -0.75 4.36 4.91 2cr3A12 GLN 22 HB2 -0.05 -0.00 0.14 -0.04 2.15 2.20 2cr3A12 GLN 22 HB3 -0.07 0.03 -0.03 -0.04 2.02 1.90 2cr3A12 GLN 22 HG2 -0.10 0.07 -0.01 -0.04 2.40 2.32 2cr3A12 GLN 22 HG3 -0.07 -0.06 -0.19 -0.04 2.39 2.02 2cr3A12 GLN 22 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.79 2cr3A12 GLN 22 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 2cr3A12 LEU 23 H -0.33 0.72 0.36 -0.55 8.37 8.57 2cr3A12 LEU 23 HA -0.42 0.23 0.92 -0.75 4.35 4.32 2cr3A12 LEU 23 HB2 -0.67 -0.13 -0.01 -0.04 1.64 0.79 2cr3A12 LEU 23 HB3 -0.62 0.04 0.01 -0.04 1.64 1.03 2cr3A12 LEU 23 HG -0.70 -0.04 -0.47 -0.04 1.64 0.38 2cr3A12 LEU 23 HD13 -1.04 -0.01 -0.14 -0.04 0.93 -0.30 2cr3A12 LEU 23 HD23 -1.00 0.03 -0.13 -0.04 0.89 -0.25 2cr3A12 ARG 24 H -0.23 0.25 0.17 -0.55 8.46 8.09 2cr3A12 ARG 24 HA 0.10 0.31 0.99 -0.75 4.34 4.98 2cr3A12 ARG 24 HB2 0.07 0.01 -0.21 -0.04 1.90 1.72 2cr3A12 ARG 24 HB3 0.14 -0.03 -0.02 -0.04 1.80 1.86 2cr3A12 ARG 24 HG2 0.10 0.00 -0.10 -0.04 1.67 1.62 2cr3A12 ARG 24 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 2cr3A12 ARG 24 HD2 0.08 0.00 -0.07 -0.04 3.22 3.19 2cr3A12 ARG 24 HD3 0.09 -0.03 -0.10 -0.04 3.22 3.15 2cr3A12 CYS 25 H 0.14 0.61 0.27 -0.55 8.50 8.98 2cr3A12 CYS 25 HA 0.23 0.14 0.98 -0.75 4.58 5.17 2cr3A12 CYS 25 HB2 -0.65 -0.03 -0.10 -0.04 2.97 2.15 2cr3A12 CYS 25 HB3 -0.11 -0.06 0.16 -0.04 2.97 2.91 2cr3A12 ARG 26 H 0.15 0.16 0.08 -0.55 8.46 8.30 2cr3A12 ARG 26 HA 0.05 0.01 0.42 -0.75 4.34 4.08 2cr3A12 ARG 26 HB2 0.05 -0.03 0.18 -0.04 1.90 2.06 2cr3A12 ARG 26 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 2cr3A12 ARG 26 HG2 0.05 0.03 0.03 -0.04 1.67 1.75 2cr3A12 ARG 26 HG3 0.10 -0.02 0.02 -0.04 1.67 1.72 2cr3A12 ARG 26 HD2 0.06 -0.00 0.05 -0.04 3.22 3.29 2cr3A12 ARG 26 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 2cr3A12 LEU 27 H 0.02 0.11 0.26 -0.55 8.37 8.22 2cr3A12 LEU 27 HA -0.02 0.13 0.73 -0.75 4.35 4.43 2cr3A12 LEU 27 HB2 0.01 -0.00 0.04 -0.04 1.64 1.65 2cr3A12 LEU 27 HB3 -0.01 -0.00 0.09 -0.04 1.64 1.68 2cr3A12 LEU 27 HG 0.01 0.21 0.02 -0.04 1.64 1.84 2cr3A12 LEU 27 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2cr3A12 LEU 27 HD23 -0.06 -0.02 -0.22 -0.04 0.89 0.55 2cr3A12 ARG 28 H -0.01 0.16 0.18 -0.55 8.46 8.24 2cr3A12 ARG 28 HA 0.00 0.27 0.91 -0.75 4.34 4.77 2cr3A12 ARG 28 HB2 -0.01 -0.26 0.06 -0.04 1.90 1.64 2cr3A12 ARG 28 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 2cr3A12 ARG 28 HG2 -0.01 0.15 -0.29 -0.04 1.67 1.48 2cr3A12 ARG 28 HG3 -0.02 -0.06 -0.13 -0.04 1.67 1.43 2cr3A12 ARG 28 HD2 -0.02 0.07 -0.06 -0.04 3.22 3.18 2cr3A12 ARG 28 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.05 2cr3A12 ASP 29 H 0.00 0.20 0.15 -0.55 8.40 8.20 2cr3A12 ASP 29 HA 0.00 0.14 0.41 -0.75 4.63 4.43 2cr3A12 ASP 29 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 2cr3A12 ASP 29 HB3 0.00 -0.02 0.14 -0.04 2.70 2.78 2cr3A12 ASP 30 H -0.00 -0.15 -0.47 -0.55 8.40 7.22 2cr3A12 ASP 30 HA -0.00 0.24 0.79 -0.75 4.63 4.91 2cr3A12 ASP 30 HB2 -0.01 -0.07 -0.01 -0.04 2.71 2.58 2cr3A12 ASP 30 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.65 2cr3A12 VAL 31 H -0.01 -0.17 -0.16 -0.55 8.24 7.35 2cr3A12 VAL 31 HA -0.02 -0.03 0.21 -0.75 4.13 3.54 2cr3A12 VAL 31 HB -0.01 0.23 0.13 -0.04 2.12 2.43 2cr3A12 VAL 31 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 2cr3A12 VAL 31 HG23 -0.02 -0.02 0.06 -0.04 0.95 0.92 2cr3A12 GLN 32 H -0.02 0.39 0.40 -0.55 8.47 8.70 2cr3A12 GLN 32 HA -0.00 0.23 1.01 -0.75 4.36 4.84 2cr3A12 GLN 32 HB2 -0.01 0.02 0.14 -0.04 2.15 2.26 2cr3A12 GLN 32 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.02 2cr3A12 GLN 32 HG2 -0.00 0.20 -0.04 -0.04 2.40 2.51 2cr3A12 GLN 32 HG3 -0.01 -0.08 0.02 -0.04 2.39 2.28 2cr3A12 GLN 32 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 2cr3A12 GLN 32 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.61 2cr3A12 SER 33 H -0.02 0.08 0.36 -0.55 8.46 8.34 2cr3A12 SER 33 HA -0.00 0.18 0.62 -0.75 4.49 4.53 2cr3A12 SER 33 HB2 -0.01 -0.06 -0.04 -0.04 3.95 3.80 2cr3A12 SER 33 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 2cr3A12 ILE 34 H -0.01 0.26 0.23 -0.55 8.25 8.18 2cr3A12 ILE 34 HA -0.11 0.20 0.91 -0.75 4.18 4.43 2cr3A12 ILE 34 HB -0.03 0.03 -0.01 -0.04 1.89 1.83 2cr3A12 ILE 34 HG12 -0.07 0.05 -0.29 -0.04 1.49 1.13 2cr3A12 ILE 34 HG13 -0.02 -0.18 -0.62 -0.04 1.21 0.35 2cr3A12 ILE 34 HG23 -0.38 0.02 -0.12 -0.04 0.93 0.40 2cr3A12 ILE 34 HD13 0.02 -0.02 -0.37 -0.04 0.88 0.46 2cr3A12 ASN 35 H -0.19 0.43 0.21 -0.55 8.53 8.43 2cr3A12 ASN 35 HA 0.01 0.16 1.02 -0.75 4.76 5.19 2cr3A12 ASN 35 HB2 -0.04 0.01 -0.03 -0.04 2.88 2.78 2cr3A12 ASN 35 HB3 -0.06 -0.07 0.24 -0.04 2.79 2.85 2cr3A12 ASN 35 HD21 -0.00 -0.04 -0.15 -0.04 7.03 6.80 2cr3A12 ASN 35 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 2cr3A12 TRP 36 H 0.21 0.18 0.11 -0.55 7.97 7.92 2cr3A12 TRP 36 HA 0.03 0.08 0.62 -0.75 4.62 4.60 2cr3A12 TRP 36 HB2 0.01 0.02 0.09 -0.04 3.23 3.31 2cr3A12 TRP 36 HB3 0.04 0.02 -0.08 -0.04 3.23 3.17 2cr3A12 TRP 36 HD1 -0.01 0.01 -0.09 -0.04 7.22 7.08 2cr3A12 TRP 36 HE1 -0.04 -0.01 -0.75 -0.04 10.20 9.36 2cr3A12 TRP 36 HE3 0.10 0.05 -0.12 -0.04 7.59 7.58 2cr3A12 TRP 36 HZ2 -0.15 0.03 -0.86 -0.04 7.44 6.42 2cr3A12 TRP 36 HZ3 -0.32 0.04 -0.21 -0.04 7.13 6.60 2cr3A12 TRP 36 HH2 -0.62 0.02 -0.43 -0.04 7.19 6.11 2cr3A12 LEU 37 H 0.32 0.25 0.28 -0.55 8.37 8.68 2cr3A12 LEU 37 HA 0.10 0.27 0.97 -0.75 4.35 4.93 2cr3A12 LEU 37 HB2 0.03 0.09 0.17 -0.04 1.64 1.89 2cr3A12 LEU 37 HB3 0.03 -0.20 0.05 -0.04 1.64 1.48 2cr3A12 LEU 37 HG 0.03 0.03 -0.65 -0.04 1.64 1.01 2cr3A12 LEU 37 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.74 2cr3A12 LEU 37 HD23 0.02 -0.00 -0.42 -0.04 0.89 0.44 2cr3A12 ARG 38 H -0.01 0.72 0.23 -0.55 8.46 8.86 2cr3A12 ARG 38 HA -0.20 0.12 0.63 -0.75 4.34 4.14 2cr3A12 ARG 38 HB2 -0.42 -0.01 -0.25 -0.04 1.90 1.18 2cr3A12 ARG 38 HB3 -0.17 0.06 -0.02 -0.04 1.80 1.62 2cr3A12 ARG 38 HG2 -0.27 0.05 -0.24 -0.04 1.67 1.17 2cr3A12 ARG 38 HG3 -0.76 -0.13 -0.19 -0.04 1.67 0.54 2cr3A12 ARG 38 HD2 -0.54 0.27 -0.10 -0.04 3.22 2.81 2cr3A12 ARG 38 HD3 -0.68 -0.13 -0.10 -0.04 3.22 2.27 2cr3A12 ASP 39 H -0.04 0.49 0.15 -0.55 8.40 8.45 2cr3A12 ASP 39 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 2cr3A12 ASP 39 HB2 -0.06 -0.03 -0.25 -0.04 2.71 2.33 2cr3A12 ASP 39 HB3 -0.03 0.18 0.19 -0.04 2.70 2.99 2cr3A12 GLY 40 H 0.02 -0.00 -0.27 -0.55 8.43 7.63 2cr3A12 GLY 40 HA2 0.03 -0.02 0.23 -0.51 4.01 3.74 2cr3A12 GLY 40 HA3 0.02 0.15 0.57 -0.51 4.01 4.24 2cr3A12 VAL 41 H 0.01 -0.07 -0.07 -0.55 8.24 7.55 2cr3A12 VAL 41 HA 0.01 0.07 0.51 -0.75 4.13 3.97 2cr3A12 VAL 41 HB -0.00 0.15 -0.32 -0.04 2.12 1.91 2cr3A12 VAL 41 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.76 2cr3A12 VAL 41 HG23 0.00 0.00 0.07 -0.04 0.95 0.99 2cr3A12 GLN 42 H 0.02 0.12 0.14 -0.55 8.47 8.20 2cr3A12 GLN 42 HA 0.05 0.15 0.56 -0.75 4.36 4.37 2cr3A12 GLN 42 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 2cr3A12 GLN 42 HB3 0.02 -0.03 0.13 -0.04 2.02 2.10 2cr3A12 GLN 42 HG2 0.03 -0.05 -0.00 -0.04 2.40 2.34 2cr3A12 GLN 42 HG3 0.05 0.27 -0.07 -0.04 2.39 2.61 2cr3A12 GLN 42 HE21 0.03 -0.03 0.06 -0.04 6.97 7.00 2cr3A12 GLN 42 HE22 0.03 -0.02 0.04 -0.04 7.69 7.71 2cr3A12 LEU 43 H 0.11 0.54 0.25 -0.55 8.37 8.73 2cr3A12 LEU 43 HA 0.02 0.13 0.54 -0.75 4.35 4.29 2cr3A12 LEU 43 HB2 0.15 -0.04 -0.32 -0.04 1.64 1.39 2cr3A12 LEU 43 HB3 0.17 -0.06 -0.14 -0.04 1.64 1.57 2cr3A12 LEU 43 HG -0.01 0.08 -0.16 -0.04 1.64 1.51 2cr3A12 LEU 43 HD13 0.03 0.00 -0.06 -0.04 0.93 0.87 2cr3A12 LEU 43 HD23 0.00 -0.03 -0.18 -0.04 0.89 0.64 2cr3A12 ALA 44 H -0.00 0.19 0.13 -0.55 8.40 8.18 2cr3A12 ALA 44 HA 0.00 0.16 0.86 -0.75 4.34 4.61 2cr3A12 ALA 44 HB3 -0.00 0.04 -0.03 -0.04 1.41 1.37 2cr3A12 GLU 45 H -0.02 0.16 0.14 -0.55 8.60 8.34 2cr3A12 GLU 45 HA -0.06 0.08 0.70 -0.75 4.29 4.25 2cr3A12 GLU 45 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.07 2cr3A12 GLU 45 HB3 -0.06 0.08 0.02 -0.04 1.99 1.98 2cr3A12 GLU 45 HG2 -0.08 -0.11 -0.07 -0.04 2.34 2.03 2cr3A12 GLU 45 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 2cr3A12 SER 46 H -0.05 0.66 0.29 -0.55 8.46 8.81 2cr3A12 SER 46 HA -0.02 0.15 0.57 -0.75 4.49 4.43 2cr3A12 SER 46 HB2 -0.02 0.10 -0.33 -0.04 3.95 3.65 2cr3A12 SER 46 HB3 -0.03 -0.20 0.03 -0.04 3.93 3.70 2cr3A12 ASN 47 H -0.02 0.15 0.14 -0.55 8.53 8.26 2cr3A12 ASN 47 HA -0.02 0.08 0.34 -0.75 4.76 4.41 2cr3A12 ASN 47 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.90 2cr3A12 ASN 47 HB3 -0.02 0.05 -0.02 -0.04 2.79 2.77 2cr3A12 ASN 47 HD21 -0.02 -0.05 0.10 -0.04 7.03 7.03 2cr3A12 ASN 47 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2cr3A12 ARG 48 H -0.03 -0.11 -0.46 -0.55 8.46 7.30 2cr3A12 ARG 48 HA -0.04 0.15 0.83 -0.75 4.34 4.53 2cr3A12 ARG 48 HB2 -0.04 -0.14 0.08 -0.04 1.90 1.76 2cr3A12 ARG 48 HB3 -0.04 0.08 -0.00 -0.04 1.80 1.80 2cr3A12 ARG 48 HG2 -0.03 0.03 -0.09 -0.04 1.67 1.54 2cr3A12 ARG 48 HG3 -0.03 -0.15 -0.13 -0.04 1.67 1.33 2cr3A12 ARG 48 HD2 -0.03 0.24 -0.07 -0.04 3.22 3.32 2cr3A12 ARG 48 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 2cr3A12 THR 49 H -0.05 -0.08 0.04 -0.55 8.28 7.65 2cr3A12 THR 49 HA -0.11 0.09 0.48 -0.75 4.39 4.10 2cr3A12 THR 49 HB -0.06 -0.17 0.20 -0.04 4.32 4.24 2cr3A12 THR 49 HG23 -0.12 -0.02 -0.11 -0.04 1.22 0.92 2cr3A12 ARG 50 H -0.16 0.15 0.20 -0.55 8.46 8.10 2cr3A12 ARG 50 HA -0.09 0.09 0.85 -0.75 4.34 4.43 2cr3A12 ARG 50 HB2 -0.07 0.16 -0.09 -0.04 1.90 1.85 2cr3A12 ARG 50 HB3 -0.10 0.00 0.24 -0.04 1.80 1.90 2cr3A12 ARG 50 HG2 -0.06 -0.02 -0.05 -0.04 1.67 1.50 2cr3A12 ARG 50 HG3 -0.08 -0.06 -0.37 -0.04 1.67 1.11 2cr3A12 ARG 50 HD2 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2cr3A12 ARG 50 HD3 -0.04 0.06 -0.04 -0.04 3.22 3.16 2cr3A12 ILE 51 H -0.12 0.20 0.03 -0.55 8.25 7.82 2cr3A12 ILE 51 HA -0.33 0.16 0.77 -0.75 4.18 4.03 2cr3A12 ILE 51 HB -0.07 0.05 0.12 -0.04 1.89 1.94 2cr3A12 ILE 51 HG12 -0.57 0.00 -0.22 -0.04 1.49 0.67 2cr3A12 ILE 51 HG13 -0.22 -0.08 -0.25 -0.04 1.21 0.61 2cr3A12 ILE 51 HG23 -0.16 -0.04 -0.19 -0.04 0.93 0.50 2cr3A12 ILE 51 HD13 -0.07 -0.00 -0.35 -0.04 0.88 0.42 2cr3A12 THR 52 H -0.09 0.89 0.23 -0.55 8.28 8.76 2cr3A12 THR 52 HA 0.01 0.19 0.66 -0.75 4.39 4.49 2cr3A12 THR 52 HB 0.01 -0.02 0.23 -0.04 4.32 4.51 2cr3A12 THR 52 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.08 2cr3A12 GLY 53 H 0.13 0.15 -0.79 -0.55 8.43 7.37 2cr3A12 GLY 53 HA2 0.20 0.06 0.28 -0.51 4.01 4.04 2cr3A12 GLY 53 HA3 0.12 0.23 0.71 -0.51 4.01 4.56 2cr3A12 GLU 54 H 0.18 0.39 -0.22 -0.55 8.60 8.40 2cr3A12 GLU 54 HA 0.23 0.18 0.78 -0.75 4.29 4.73 2cr3A12 GLU 54 HB2 0.04 0.15 0.15 -0.04 2.09 2.39 2cr3A12 GLU 54 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.94 2cr3A12 GLU 54 HG2 0.10 0.03 -0.16 -0.04 2.34 2.26 2cr3A12 GLU 54 HG3 0.09 -0.12 -0.02 -0.04 2.34 2.25 2cr3A12 GLU 55 H 0.22 0.02 -0.33 -0.55 8.60 7.97 2cr3A12 GLU 55 HA 0.08 0.34 0.86 -0.75 4.29 4.81 2cr3A12 GLU 55 HB2 0.03 -0.07 0.04 -0.04 2.09 2.05 2cr3A12 GLU 55 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.96 2cr3A12 GLU 55 HG2 0.02 0.20 0.16 -0.04 2.34 2.69 2cr3A12 GLU 55 HG3 0.07 -0.07 -0.24 -0.04 2.34 2.07 2cr3A12 VAL 56 H -0.40 0.26 0.03 -0.55 8.24 7.58 2cr3A12 VAL 56 HA -0.45 0.32 0.96 -0.75 4.13 4.21 2cr3A12 VAL 56 HB -0.93 -0.03 -0.02 -0.04 2.12 1.09 2cr3A12 VAL 56 HG13 -0.48 0.01 -0.27 -0.04 0.97 0.19 2cr3A12 VAL 56 HG23 -2.12 -0.01 -0.26 -0.04 0.95 -1.48 2cr3A12 GLU 57 H -0.25 0.37 0.26 -0.55 8.60 8.43 2cr3A12 GLU 57 HA -0.19 0.36 0.94 -0.75 4.29 4.64 2cr3A12 GLU 57 HB2 -0.12 0.02 -0.13 -0.04 2.09 1.82 2cr3A12 GLU 57 HB3 -0.11 0.03 0.15 -0.04 1.99 2.01 2cr3A12 GLU 57 HG2 -0.09 0.02 -0.39 -0.04 2.34 1.84 2cr3A12 GLU 57 HG3 -0.08 -0.03 -0.16 -0.04 2.34 2.03 2cr3A12 VAL 58 H -0.16 0.57 0.13 -0.55 8.24 8.24 2cr3A12 VAL 58 HA -0.09 0.35 0.51 -0.75 4.13 4.14 2cr3A12 VAL 58 HB -0.10 -0.11 0.11 -0.04 2.12 1.98 2cr3A12 VAL 58 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.66 2cr3A12 VAL 58 HG23 -0.15 -0.03 -0.23 -0.04 0.95 0.49 2cr3A12 GLN 59 H -0.06 0.50 0.07 -0.55 8.47 8.44 2cr3A12 GLN 59 HA -0.03 0.02 0.54 -0.75 4.36 4.14 2cr3A12 GLN 59 HB2 -0.03 0.02 0.15 -0.04 2.15 2.25 2cr3A12 GLN 59 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2cr3A12 GLN 59 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.27 2cr3A12 GLN 59 HG3 -0.04 0.11 0.03 -0.04 2.39 2.44 2cr3A12 GLN 59 HE21 -0.04 0.14 0.08 -0.04 6.97 7.11 2cr3A12 GLN 59 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.63 2cr3A12 ASP 60 H -0.01 0.21 0.08 -0.55 8.40 8.13 2cr3A12 ASP 60 HA -0.01 -0.04 0.27 -0.75 4.63 4.09 2cr3A12 ASP 60 HB2 -0.02 -0.05 -0.19 -0.04 2.71 2.41 2cr3A12 ASP 60 HB3 -0.03 0.07 0.14 -0.04 2.70 2.85 2cr3A12 SER 61 H -0.02 0.49 -0.09 -0.55 8.46 8.30 2cr3A12 SER 61 HA -0.03 0.03 0.16 -0.75 4.49 3.89 2cr3A12 SER 61 HB2 -0.02 -0.05 -0.00 -0.04 3.95 3.83 2cr3A12 SER 61 HB3 -0.03 0.06 0.02 -0.04 3.93 3.93 2cr3A12 VAL 62 H -0.02 0.14 0.16 -0.55 8.24 7.97 2cr3A12 VAL 62 HA -0.06 0.20 0.71 -0.75 4.13 4.21 2cr3A12 VAL 62 HB -0.02 -0.08 0.08 -0.04 2.12 2.05 2cr3A12 VAL 62 HG13 -0.05 0.07 0.01 -0.04 0.97 0.96 2cr3A12 VAL 62 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 2cr3A12 PRO 63 HA 0.01 0.18 0.51 -0.51 4.44 4.63 2cr3A12 PRO 63 HB2 0.00 0.04 0.15 -0.04 2.28 2.43 2cr3A12 PRO 63 HB3 0.00 0.20 0.23 -0.04 2.02 2.41 2cr3A12 PRO 63 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 2cr3A12 PRO 63 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2cr3A12 PRO 63 HD2 -0.04 0.14 0.21 -0.04 3.68 3.95 2cr3A12 PRO 63 HD3 -0.06 0.10 0.11 -0.04 3.65 3.77 2cr3A12 ALA 64 H -0.00 -0.08 -0.80 -0.55 8.40 6.97 2cr3A12 ALA 64 HA 0.00 0.26 0.82 -0.75 4.34 4.67 2cr3A12 ALA 64 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.36 2cr3A12 ASP 65 H 0.01 0.09 -0.06 -0.55 8.40 7.89 2cr3A12 ASP 65 HA 0.02 0.18 0.60 -0.75 4.63 4.67 2cr3A12 ASP 65 HB2 0.03 -0.06 0.10 -0.04 2.71 2.73 2cr3A12 ASP 65 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 2cr3A12 SER 66 H 0.05 0.01 -0.25 -0.55 8.46 7.72 2cr3A12 SER 66 HA 0.16 -0.04 0.15 -0.75 4.49 4.01 2cr3A12 SER 66 HB2 0.05 0.14 -0.10 -0.04 3.95 4.00 2cr3A12 SER 66 HB3 0.09 0.13 -0.01 -0.04 3.93 4.10 2cr3A12 GLY 67 H 0.15 0.31 0.21 -0.55 8.43 8.56 2cr3A12 GLY 67 HA2 0.04 0.04 0.29 -0.51 4.01 3.88 2cr3A12 GLY 67 HA3 -0.04 0.21 0.74 -0.51 4.01 4.40 2cr3A12 LEU 68 H 0.00 0.14 0.13 -0.55 8.37 8.11 2cr3A12 LEU 68 HA 0.24 0.30 1.03 -0.75 4.35 5.16 2cr3A12 LEU 68 HB2 0.11 0.05 0.02 -0.04 1.64 1.78 2cr3A12 LEU 68 HB3 0.11 -0.08 0.22 -0.04 1.64 1.84 2cr3A12 LEU 68 HG 0.34 0.02 -0.26 -0.04 1.64 1.70 2cr3A12 LEU 68 HD13 0.19 0.02 -0.16 -0.04 0.93 0.94 2cr3A12 LEU 68 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.93 2cr3A12 TYR 69 H 0.56 0.55 0.23 -0.55 8.29 9.08 2cr3A12 TYR 69 HA 0.21 0.25 0.76 -0.75 4.56 5.02 2cr3A12 TYR 69 HB2 0.35 0.02 0.16 -0.04 3.06 3.55 2cr3A12 TYR 69 HB3 0.43 -0.02 0.02 -0.04 2.98 3.38 2cr3A12 TYR 69 HD2 0.06 0.07 -0.05 -0.04 7.15 7.19 2cr3A12 TYR 69 HE2 -0.07 -0.05 -0.16 -0.04 6.85 6.53 2cr3A12 ALA 70 H 0.26 0.57 0.26 -0.55 8.40 8.94 2cr3A12 ALA 70 HA -0.05 0.41 0.99 -0.75 4.34 4.94 2cr3A12 ALA 70 HB3 -0.37 -0.01 -0.09 -0.04 1.41 0.90 2cr3A12 CYS 71 H -0.03 0.70 0.31 -0.55 8.50 8.92 2cr3A12 CYS 71 HA -0.47 0.24 0.90 -0.75 4.58 4.49 2cr3A12 CYS 71 HB2 -1.22 0.01 -0.07 -0.04 2.97 1.65 2cr3A12 CYS 71 HB3 -1.22 0.01 -0.00 -0.04 2.97 1.72 2cr3A12 VAL 72 H -0.25 0.70 0.31 -0.55 8.24 8.46 2cr3A12 VAL 72 HA -0.14 0.40 1.16 -0.75 4.13 4.79 2cr3A12 VAL 72 HB -0.09 -0.07 0.17 -0.04 2.12 2.10 2cr3A12 VAL 72 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 2cr3A12 VAL 72 HG23 -0.11 -0.02 -0.21 -0.04 0.95 0.57 2cr3A12 THR 73 H -0.10 0.44 0.24 -0.55 8.28 8.31 2cr3A12 THR 73 HA -0.09 0.26 1.06 -0.75 4.39 4.88 2cr3A12 THR 73 HB -0.06 0.04 0.12 -0.04 4.32 4.38 2cr3A12 THR 73 HG23 -0.12 0.02 -0.14 -0.04 1.22 0.94 2cr3A12 SER 74 H -0.04 0.33 0.16 -0.55 8.46 8.37 2cr3A12 SER 74 HA -0.03 0.12 0.82 -0.75 4.49 4.65 2cr3A12 SER 74 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.97 2cr3A12 SER 74 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.91 2cr3A12 SER 75 H -0.02 0.23 0.09 -0.55 8.46 8.21 2cr3A12 SER 75 HA -0.01 0.33 0.76 -0.75 4.49 4.81 2cr3A12 SER 75 HB2 -0.01 0.01 -0.17 -0.04 3.95 3.74 2cr3A12 SER 75 HB3 -0.02 -0.04 -0.30 -0.04 3.93 3.53 2cr3A12 PRO 76 HA -0.01 0.11 0.38 -0.51 4.44 4.42 2cr3A12 PRO 76 HB2 -0.00 0.05 0.05 -0.04 2.28 2.33 2cr3A12 PRO 76 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2cr3A12 PRO 76 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.97 2cr3A12 PRO 76 HG3 -0.00 0.11 0.05 -0.04 2.03 2.15 2cr3A12 PRO 76 HD2 -0.01 0.05 0.03 -0.04 3.68 3.71 2cr3A12 PRO 76 HD3 -0.01 0.23 0.10 -0.04 3.65 3.93 2cr3A12 SER 77 H -0.01 -0.08 -0.67 -0.55 8.46 7.16 2cr3A12 SER 77 HA -0.00 0.24 0.85 -0.75 4.49 4.82 2cr3A12 SER 77 HB2 -0.00 -0.00 -0.06 -0.04 3.95 3.84 2cr3A12 SER 77 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.78 2cr3A12 GLY 78 H -0.01 0.02 -0.31 -0.55 8.43 7.59 2cr3A12 GLY 78 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2cr3A12 GLY 78 HA3 -0.01 0.24 0.78 -0.51 4.01 4.51 2cr3A12 SER 79 H -0.01 0.12 0.19 -0.55 8.46 8.21 2cr3A12 SER 79 HA -0.03 0.09 0.70 -0.75 4.49 4.50 2cr3A12 SER 79 HB2 -0.03 0.10 0.06 -0.04 3.95 4.04 2cr3A12 SER 79 HB3 -0.02 -0.17 0.23 -0.04 3.93 3.93 2cr3A12 ASP 80 H -0.04 0.27 0.39 -0.55 8.40 8.47 2cr3A12 ASP 80 HA -0.03 0.24 0.95 -0.75 4.63 5.04 2cr3A12 ASP 80 HB2 -0.03 0.03 0.03 -0.04 2.71 2.70 2cr3A12 ASP 80 HB3 -0.05 -0.00 0.04 -0.04 2.70 2.65 2cr3A12 THR 81 H -0.04 0.23 0.21 -0.55 8.28 8.12 2cr3A12 THR 81 HA -0.15 0.40 0.95 -0.75 4.39 4.83 2cr3A12 THR 81 HB -0.03 -0.03 0.03 -0.04 4.32 4.25 2cr3A12 THR 81 HG23 -0.39 -0.01 -0.22 -0.04 1.22 0.56 2cr3A12 THR 82 H -0.21 0.58 0.32 -0.55 8.28 8.42 2cr3A12 THR 82 HA -0.17 0.17 1.14 -0.75 4.39 4.78 2cr3A12 THR 82 HB 0.07 -0.06 0.23 -0.04 4.32 4.52 2cr3A12 THR 82 HG23 -0.33 0.02 0.15 -0.04 1.22 1.02 2cr3A12 TYR 83 H -0.10 0.25 0.28 -0.55 8.29 8.17 2cr3A12 TYR 83 HA -0.07 0.33 0.95 -0.75 4.56 5.02 2cr3A12 TYR 83 HB2 -0.13 0.01 0.05 -0.04 3.06 2.95 2cr3A12 TYR 83 HB3 -0.03 -0.03 -0.00 -0.04 2.98 2.88 2cr3A12 TYR 83 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.99 2cr3A12 TYR 83 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.70 2cr3A12 PHE 84 H 0.35 0.44 0.22 -0.55 8.34 8.79 2cr3A12 PHE 84 HA 0.28 0.23 0.83 -0.75 4.62 5.21 2cr3A12 PHE 84 HB2 0.21 -0.14 0.13 -0.04 3.15 3.32 2cr3A12 PHE 84 HB3 0.17 0.05 0.02 -0.04 3.06 3.26 2cr3A12 PHE 84 HD2 0.31 0.04 -0.11 -0.04 7.28 7.48 2cr3A12 PHE 84 HE2 0.02 -0.08 0.07 -0.04 7.38 7.35 2cr3A12 PHE 84 HZ -0.01 -0.18 0.19 -0.04 7.32 7.27 2cr3A12 SER 85 H 0.30 0.49 -0.03 -0.55 8.46 8.66 2cr3A12 SER 85 HA 0.24 0.09 0.75 -0.75 4.49 4.81 2cr3A12 SER 85 HB2 0.13 -0.02 0.03 -0.04 3.95 4.05 2cr3A12 SER 85 HB3 0.16 0.01 0.09 -0.04 3.93 4.14 2cr3A12 VAL 86 H 0.26 0.61 0.47 -0.55 8.24 9.03 2cr3A12 VAL 86 HA 0.22 0.11 0.80 -0.75 4.13 4.50 2cr3A12 VAL 86 HB 0.29 0.04 0.10 -0.04 2.12 2.51 2cr3A12 VAL 86 HG13 0.04 -0.08 -0.20 -0.04 0.97 0.69 2cr3A12 VAL 86 HG23 -0.21 0.01 -0.22 -0.04 0.95 0.49 2cr3A12 ASN 87 H 0.13 0.14 -0.09 -0.55 8.53 8.16 2cr3A12 ASN 87 HA 0.08 0.09 0.72 -0.75 4.76 4.90 2cr3A12 ASN 87 HB2 0.09 0.08 -0.23 -0.04 2.88 2.78 2cr3A12 ASN 87 HB3 0.08 -0.01 0.16 -0.04 2.79 2.98 2cr3A12 ASN 87 HD21 0.05 -0.04 -0.32 -0.04 7.03 6.68 2cr3A12 ASN 87 HD22 0.04 0.01 -0.10 -0.04 7.74 7.65 2cr3A12 VAL 88 H 0.06 0.18 0.03 -0.55 8.24 7.95 2cr3A12 VAL 88 HA 0.05 0.23 0.54 -0.75 4.13 4.21 2cr3A12 VAL 88 HB 0.02 0.03 -0.43 -0.04 2.12 1.69 2cr3A12 VAL 88 HG13 -0.02 -0.01 -0.82 -0.04 0.97 0.08 2cr3A12 VAL 88 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.64 2cr3A12 SER 89 H 0.07 0.94 0.43 -0.55 8.46 9.35 2cr3A12 SER 89 HA 0.02 0.06 0.66 -0.75 4.49 4.47 2cr3A12 SER 89 HB2 0.04 0.11 -0.26 -0.04 3.95 3.79 2cr3A12 SER 89 HB3 0.05 0.05 -0.07 -0.04 3.93 3.91 2cr3A12 ASP 90 H 0.03 0.19 0.19 -0.55 8.40 8.26 2cr3A12 ASP 90 HA 0.26 0.12 0.60 -0.75 4.63 4.85 2cr3A12 ASP 90 HB2 0.12 0.06 0.07 -0.04 2.71 2.92 2cr3A12 ASP 90 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 2cr3A12 ALA 91 H 0.04 0.01 -0.09 -0.55 8.40 7.82 2cr3A12 ALA 91 HA 0.03 0.17 0.58 -0.75 4.34 4.37 2cr3A12 ALA 91 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 2cr3A12 LEU 92 H 0.06 0.12 -0.99 -0.55 8.37 7.01 2cr3A12 LEU 92 HA 0.04 0.02 0.25 -0.75 4.35 3.90 2cr3A12 LEU 92 HB2 0.03 -0.03 0.00 -0.04 1.64 1.61 2cr3A12 LEU 92 HB3 0.06 0.05 0.07 -0.04 1.64 1.77 2cr3A12 LEU 92 HG 0.08 0.17 -0.02 -0.04 1.64 1.83 2cr3A12 LEU 92 HD13 0.01 -0.08 -0.36 -0.04 0.93 0.46 2cr3A12 LEU 92 HD23 0.04 -0.05 -0.08 -0.04 0.89 0.77 2cr3A12 PRO 93 HA 0.01 0.11 0.41 -0.51 4.44 4.46 2cr3A12 PRO 93 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 2cr3A12 PRO 93 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2cr3A12 PRO 93 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 2cr3A12 PRO 93 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2cr3A12 PRO 93 HD2 0.03 0.10 0.18 -0.04 3.68 3.95 2cr3A12 PRO 93 HD3 0.03 0.11 0.15 -0.04 3.65 3.90 2cr3A12 SER 94 H 0.02 0.07 -0.83 -0.55 8.46 7.17 2cr3A12 SER 94 HA 0.00 0.09 0.46 -0.75 4.49 4.28 2cr3A12 SER 94 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2cr3A12 SER 94 HB3 0.00 0.14 -0.19 -0.04 3.93 3.85 2cr3A12 GLY 95 H -0.01 0.29 0.13 -0.55 8.43 8.30 2cr3A12 GLY 95 HA2 -0.03 0.06 0.40 -0.51 4.01 3.93 2cr3A12 GLY 95 HA3 -0.04 0.05 0.32 -0.51 4.01 3.83 2cr3A12 PRO 96 HA -0.03 0.09 0.45 -0.51 4.44 4.44 2cr3A12 PRO 96 HB2 -0.04 0.03 -0.00 -0.04 2.28 2.22 2cr3A12 PRO 96 HB3 -0.03 0.02 0.11 -0.04 2.02 2.07 2cr3A12 PRO 96 HG2 -0.11 0.02 0.05 -0.04 2.03 1.95 2cr3A12 PRO 96 HG3 -0.07 0.03 0.07 -0.04 2.03 2.02 2cr3A12 PRO 96 HD2 -0.11 0.11 0.22 -0.04 3.68 3.86 2cr3A12 PRO 96 HD3 -0.05 0.13 0.17 -0.04 3.65 3.86 2cr3A12 SER 97 H -0.07 0.03 -0.23 -0.55 8.46 7.63 2cr3A12 SER 97 HA -0.03 0.18 0.72 -0.75 4.49 4.61 2cr3A12 SER 97 HB2 -0.08 -0.01 -0.03 -0.04 3.95 3.80 2cr3A12 SER 97 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.88 2cr3A12 SER 98 H -0.01 0.17 0.09 -0.55 8.46 8.17 2cr3A12 SER 98 HA -0.00 0.18 0.90 -0.75 4.49 4.82 2cr3A12 SER 98 HB2 -0.00 0.01 0.01 -0.04 3.95 3.92 2cr3A12 SER 98 HB3 -0.01 0.04 -0.07 -0.04 3.93 3.86 2cr3A12 GLY 99 H 0.01 0.20 -0.02 -0.55 8.43 8.07 2cr3A12 GLY 99 HA2 0.01 0.17 0.49 -0.51 4.01 4.17 2cr3A12 GLY 99 HA3 0.02 0.07 0.08 -0.51 4.01 3.67