============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 40 1.000 3.042 -5.069 -3.191 -99.200 -91.000 PHE 41 1.000 4.820 -9.976 -11.283 -99.200 -91.000 TRP 44 1.040 -0.209 -7.583 -9.360 -99.200 -91.000 TRP6 44 1.020 0.985 -8.700 -7.660 -99.200 -91.000 TRP 52 1.040 1.038 -6.212 1.983 -99.200 -91.000 TRP6 52 1.020 2.669 -4.513 1.842 -99.200 -91.000 TYR 58 0.840 -1.467 -0.879 9.972 -99.200 -91.000 HIS 59 0.900 -11.123 0.576 5.429 -99.200 -91.000 TYR 63 0.840 -4.027 2.979 10.224 -99.200 -91.000 PHE 69 1.000 14.260 11.386 2.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr5A12 GLY 1 HA2 0.01 -0.09 0.17 -0.51 4.01 3.59 2cr5A12 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 2cr5A12 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.03 2cr5A12 SER 2 HA 0.00 0.02 0.40 -0.75 4.49 4.16 2cr5A12 SER 2 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2cr5A12 SER 2 HB3 0.00 0.00 0.11 -0.04 3.93 4.01 2cr5A12 SER 3 H 0.00 0.22 0.24 -0.55 8.46 8.38 2cr5A12 SER 3 HA 0.01 0.00 0.50 -0.75 4.49 4.24 2cr5A12 SER 3 HB2 0.01 -0.05 -0.07 -0.04 3.95 3.79 2cr5A12 SER 3 HB3 0.01 0.11 -0.19 -0.04 3.93 3.82 2cr5A12 GLY 4 H 0.01 0.17 0.06 -0.55 8.43 8.12 2cr5A12 GLY 4 HA2 0.00 0.22 1.00 -0.51 4.01 4.72 2cr5A12 GLY 4 HA3 0.00 -0.02 0.33 -0.51 4.01 3.82 2cr5A12 SER 5 H 0.00 0.39 0.10 -0.55 8.46 8.41 2cr5A12 SER 5 HA 0.00 0.02 0.47 -0.75 4.49 4.23 2cr5A12 SER 5 HB2 0.01 -0.14 0.11 -0.04 3.95 3.89 2cr5A12 SER 5 HB3 0.01 0.15 -0.14 -0.04 3.93 3.91 2cr5A12 SER 6 H 0.00 0.09 0.15 -0.55 8.46 8.16 2cr5A12 SER 6 HA 0.00 0.09 0.46 -0.75 4.49 4.29 2cr5A12 SER 6 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2cr5A12 SER 6 HB3 0.00 -0.00 0.13 -0.04 3.93 4.02 2cr5A12 GLY 7 H 0.00 -0.04 -0.03 -0.55 8.43 7.82 2cr5A12 GLY 7 HA2 0.00 0.09 0.44 -0.51 4.01 4.03 2cr5A12 GLY 7 HA3 0.00 0.00 0.28 -0.51 4.01 3.79 2cr5A12 GLU 8 H 0.00 0.11 0.05 -0.55 8.60 8.22 2cr5A12 GLU 8 HA 0.01 0.26 0.80 -0.75 4.29 4.60 2cr5A12 GLU 8 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 2cr5A12 GLU 8 HB3 0.00 0.00 0.18 -0.04 1.99 2.13 2cr5A12 GLU 8 HG2 0.00 0.09 -0.08 -0.04 2.34 2.31 2cr5A12 GLU 8 HG3 0.00 0.04 -0.21 -0.04 2.34 2.13 2cr5A12 VAL 9 H 0.01 0.14 -0.28 -0.55 8.24 7.56 2cr5A12 VAL 9 HA 0.01 0.24 0.92 -0.75 4.13 4.55 2cr5A12 VAL 9 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 2cr5A12 VAL 9 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 2cr5A12 VAL 9 HG23 0.02 0.07 -0.06 -0.04 0.95 0.94 2cr5A12 PRO 10 HA 0.01 0.06 0.36 -0.51 4.44 4.37 2cr5A12 PRO 10 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2cr5A12 PRO 10 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 2cr5A12 PRO 10 HG2 0.03 0.03 -0.06 -0.04 2.03 1.99 2cr5A12 PRO 10 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 2cr5A12 PRO 10 HD2 0.02 0.10 0.17 -0.04 3.68 3.94 2cr5A12 PRO 10 HD3 0.02 0.18 0.11 -0.04 3.65 3.93 2cr5A12 ASP 11 H 0.01 0.14 0.13 -0.55 8.40 8.13 2cr5A12 ASP 11 HA 0.02 0.20 0.90 -0.75 4.63 4.99 2cr5A12 ASP 11 HB2 0.01 -0.03 0.02 -0.04 2.71 2.67 2cr5A12 ASP 11 HB3 0.01 0.04 0.00 -0.04 2.70 2.72 2cr5A12 LEU 12 H 0.02 0.15 0.11 -0.55 8.37 8.10 2cr5A12 LEU 12 HA -0.03 0.18 0.78 -0.75 4.35 4.52 2cr5A12 LEU 12 HB2 0.03 -0.04 0.07 -0.04 1.64 1.66 2cr5A12 LEU 12 HB3 -0.03 0.09 0.01 -0.04 1.64 1.68 2cr5A12 LEU 12 HG 0.08 -0.02 -0.19 -0.04 1.64 1.47 2cr5A12 LEU 12 HD13 0.24 0.00 -0.02 -0.04 0.93 1.12 2cr5A12 LEU 12 HD23 0.09 0.00 -0.10 -0.04 0.89 0.85 2cr5A12 PRO 13 HA 0.05 0.03 0.41 -0.51 4.44 4.42 2cr5A12 PRO 13 HB2 0.31 0.08 -0.09 -0.04 2.28 2.53 2cr5A12 PRO 13 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 2cr5A12 PRO 13 HG2 -0.56 0.04 0.04 -0.04 2.03 1.50 2cr5A12 PRO 13 HG3 -0.62 -0.00 0.06 -0.04 2.03 1.43 2cr5A12 PRO 13 HD2 -0.20 0.09 0.21 -0.04 3.68 3.74 2cr5A12 PRO 13 HD3 -0.16 0.19 0.21 -0.04 3.65 3.84 2cr5A12 GLU 14 H 0.10 0.08 0.13 -0.55 8.60 8.36 2cr5A12 GLU 14 HA 0.05 0.00 0.36 -0.75 4.29 3.95 2cr5A12 GLU 14 HB2 0.06 0.07 0.03 -0.04 2.09 2.21 2cr5A12 GLU 14 HB3 0.06 -0.01 0.14 -0.04 1.99 2.14 2cr5A12 GLU 14 HG2 0.13 -0.08 0.11 -0.04 2.34 2.46 2cr5A12 GLU 14 HG3 0.13 0.02 0.05 -0.04 2.34 2.50 2cr5A12 GLU 15 H 0.02 0.04 0.22 -0.55 8.60 8.34 2cr5A12 GLU 15 HA 0.13 0.08 0.38 -0.75 4.29 4.12 2cr5A12 GLU 15 HB2 -0.07 -0.09 0.15 -0.04 2.09 2.04 2cr5A12 GLU 15 HB3 -0.14 0.06 0.02 -0.04 1.99 1.89 2cr5A12 GLU 15 HG2 -0.26 -0.07 0.10 -0.04 2.34 2.07 2cr5A12 GLU 15 HG3 -0.32 0.12 0.14 -0.04 2.34 2.24 2cr5A12 PRO 16 HA -0.11 0.04 0.44 -0.51 4.44 4.29 2cr5A12 PRO 16 HB2 -0.68 0.14 -0.13 -0.04 2.28 1.57 2cr5A12 PRO 16 HB3 -1.22 -0.00 0.05 -0.04 2.02 0.81 2cr5A12 PRO 16 HG2 -0.43 -0.01 -0.16 -0.04 2.03 1.39 2cr5A12 PRO 16 HG3 -0.81 -0.10 -0.16 -0.04 2.03 0.92 2cr5A12 PRO 16 HD2 -0.19 0.16 0.15 -0.04 3.68 3.75 2cr5A12 PRO 16 HD3 -0.04 0.12 0.12 -0.04 3.65 3.81 2cr5A12 SER 17 H -0.12 0.08 0.16 -0.55 8.46 8.03 2cr5A12 SER 17 HA -0.09 0.18 0.57 -0.75 4.49 4.39 2cr5A12 SER 17 HB2 -0.05 -0.06 0.09 -0.04 3.95 3.89 2cr5A12 SER 17 HB3 -0.04 0.12 0.11 -0.04 3.93 4.07 2cr5A12 GLU 18 H -0.08 0.17 0.14 -0.55 8.60 8.29 2cr5A12 GLU 18 HA -0.10 0.12 0.26 -0.75 4.29 3.81 2cr5A12 GLU 18 HB2 -0.05 0.05 0.02 -0.04 2.09 2.06 2cr5A12 GLU 18 HB3 -0.06 0.03 0.11 -0.04 1.99 2.03 2cr5A12 GLU 18 HG2 -0.05 -0.00 -0.10 -0.04 2.34 2.15 2cr5A12 GLU 18 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.28 2cr5A12 THR 19 H -0.06 -0.06 -0.44 -0.55 8.28 7.17 2cr5A12 THR 19 HA -0.05 0.15 0.48 -0.75 4.39 4.22 2cr5A12 THR 19 HB -0.03 0.01 -0.00 -0.04 4.32 4.26 2cr5A12 THR 19 HG23 -0.03 0.00 -0.05 -0.04 1.22 1.10 2cr5A12 ALA 20 H -0.09 0.02 -0.33 -0.55 8.40 7.46 2cr5A12 ALA 20 HA -0.03 -0.11 0.34 -0.75 4.34 3.79 2cr5A12 ALA 20 HB3 -0.19 -0.01 0.08 -0.04 1.41 1.25 2cr5A12 GLU 21 H -0.00 -0.01 0.21 -0.55 8.60 8.25 2cr5A12 GLU 21 HA -0.03 0.12 0.49 -0.75 4.29 4.12 2cr5A12 GLU 21 HB2 0.02 -0.04 0.12 -0.04 2.09 2.14 2cr5A12 GLU 21 HB3 0.00 -0.04 0.10 -0.04 1.99 2.01 2cr5A12 GLU 21 HG2 -0.01 0.11 0.12 -0.04 2.34 2.51 2cr5A12 GLU 21 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 2cr5A12 GLU 22 H -0.01 0.15 0.19 -0.55 8.60 8.38 2cr5A12 GLU 22 HA 0.01 0.05 0.35 -0.75 4.29 3.94 2cr5A12 GLU 22 HB2 0.14 0.22 0.11 -0.04 2.09 2.52 2cr5A12 GLU 22 HB3 0.07 -0.13 0.25 -0.04 1.99 2.13 2cr5A12 GLU 22 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2cr5A12 GLU 22 HG3 0.02 -0.07 -0.22 -0.04 2.34 2.03 2cr5A12 VAL 23 H -0.09 0.17 -0.08 -0.55 8.24 7.69 2cr5A12 VAL 23 HA -0.25 0.06 0.78 -0.75 4.13 3.97 2cr5A12 VAL 23 HB -0.29 0.25 -0.14 -0.04 2.12 1.90 2cr5A12 VAL 23 HG13 -0.40 -0.04 -0.30 -0.04 0.97 0.18 2cr5A12 VAL 23 HG23 -1.12 -0.02 -0.44 -0.04 0.95 -0.67 2cr5A12 VAL 24 H -0.09 0.60 0.13 -0.55 8.24 8.32 2cr5A12 VAL 24 HA -0.04 0.16 0.82 -0.75 4.13 4.32 2cr5A12 VAL 24 HB 0.01 -0.08 -0.31 -0.04 2.12 1.71 2cr5A12 VAL 24 HG13 -0.00 0.01 -0.61 -0.04 0.97 0.32 2cr5A12 VAL 24 HG23 0.06 0.00 -0.18 -0.04 0.95 0.80 2cr5A12 THR 25 H -0.00 0.12 0.08 -0.55 8.28 7.93 2cr5A12 THR 25 HA 0.01 0.21 0.94 -0.75 4.39 4.80 2cr5A12 THR 25 HB 0.00 -0.05 0.12 -0.04 4.32 4.36 2cr5A12 THR 25 HG23 0.01 0.01 -0.23 -0.04 1.22 0.97 2cr5A12 VAL 26 H 0.15 0.61 0.27 -0.55 8.24 8.71 2cr5A12 VAL 26 HA 0.09 0.39 1.08 -0.75 4.13 4.93 2cr5A12 VAL 26 HB 0.19 0.03 0.10 -0.04 2.12 2.40 2cr5A12 VAL 26 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 2cr5A12 VAL 26 HG23 0.08 0.01 -0.23 -0.04 0.95 0.78 2cr5A12 ALA 27 H 0.09 0.51 0.34 -0.55 8.40 8.79 2cr5A12 ALA 27 HA 0.18 0.18 0.82 -0.75 4.34 4.77 2cr5A12 ALA 27 HB3 0.08 0.00 0.04 -0.04 1.41 1.50 2cr5A12 LEU 28 H 0.39 0.54 0.32 -0.55 8.37 9.08 2cr5A12 LEU 28 HA 0.08 0.19 0.69 -0.75 4.35 4.56 2cr5A12 LEU 28 HB2 0.49 0.01 0.07 -0.04 1.64 2.17 2cr5A12 LEU 28 HB3 -0.12 -0.07 0.15 -0.04 1.64 1.56 2cr5A12 LEU 28 HG -0.13 0.07 -0.18 -0.04 1.64 1.36 2cr5A12 LEU 28 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.83 2cr5A12 LEU 28 HD23 -0.70 -0.00 -0.15 -0.04 0.89 -0.00 2cr5A12 ARG 29 H 0.01 0.85 0.44 -0.55 8.46 9.20 2cr5A12 ARG 29 HA -0.01 -0.00 0.73 -0.75 4.34 4.31 2cr5A12 ARG 29 HB2 -0.01 -0.07 0.21 -0.04 1.90 2.00 2cr5A12 ARG 29 HB3 -0.01 0.08 -0.03 -0.04 1.80 1.80 2cr5A12 ARG 29 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.52 2cr5A12 ARG 29 HG3 0.04 0.12 -0.05 -0.04 1.67 1.73 2cr5A12 ARG 29 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 2cr5A12 ARG 29 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 2cr5A12 CYS 30 H -0.07 0.63 0.46 -0.55 8.50 8.98 2cr5A12 CYS 30 HA -0.37 0.17 0.62 -0.75 4.58 4.26 2cr5A12 CYS 30 HB2 -0.07 0.00 0.16 -0.04 2.97 3.03 2cr5A12 CYS 30 HB3 -0.17 -0.04 0.10 -0.04 2.97 2.82 2cr5A12 PRO 31 HA -0.02 0.11 0.41 -0.51 4.44 4.44 2cr5A12 PRO 31 HB2 0.10 -0.02 0.09 -0.04 2.28 2.42 2cr5A12 PRO 31 HB3 0.06 0.14 0.19 -0.04 2.02 2.36 2cr5A12 PRO 31 HG2 0.02 -0.00 -0.00 -0.04 2.03 2.01 2cr5A12 PRO 31 HG3 0.02 0.05 0.02 -0.04 2.03 2.07 2cr5A12 PRO 31 HD2 -0.69 0.05 0.21 -0.04 3.68 3.21 2cr5A12 PRO 31 HD3 -0.45 0.25 0.24 -0.04 3.65 3.65 2cr5A12 ASN 32 H -0.03 -0.01 -0.69 -0.55 8.53 7.25 2cr5A12 ASN 32 HA 0.03 0.19 0.71 -0.75 4.76 4.94 2cr5A12 ASN 32 HB2 0.07 0.04 0.02 -0.04 2.88 2.97 2cr5A12 ASN 32 HB3 0.04 -0.08 0.02 -0.04 2.79 2.73 2cr5A12 ASN 32 HD21 0.05 0.02 0.01 -0.04 7.03 7.07 2cr5A12 ASN 32 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 2cr5A12 GLY 33 H -0.01 0.31 -0.15 -0.55 8.43 8.03 2cr5A12 GLY 33 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 2cr5A12 GLY 33 HA3 0.01 0.18 0.83 -0.51 4.01 4.51 2cr5A12 ARG 34 H 0.01 0.02 -0.07 -0.55 8.46 7.87 2cr5A12 ARG 34 HA 0.02 0.14 0.56 -0.75 4.34 4.31 2cr5A12 ARG 34 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 2cr5A12 ARG 34 HB3 0.02 0.03 -0.02 -0.04 1.80 1.79 2cr5A12 ARG 34 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 2cr5A12 ARG 34 HG3 0.02 0.00 -0.05 -0.04 1.67 1.60 2cr5A12 ARG 34 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2cr5A12 ARG 34 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 2cr5A12 VAL 35 H 0.03 0.20 0.15 -0.55 8.24 8.06 2cr5A12 VAL 35 HA 0.01 0.16 1.00 -0.75 4.13 4.55 2cr5A12 VAL 35 HB 0.03 0.04 -0.15 -0.04 2.12 2.00 2cr5A12 VAL 35 HG13 0.04 -0.02 0.02 -0.04 0.97 0.97 2cr5A12 VAL 35 HG23 0.07 0.02 -0.57 -0.04 0.95 0.43 2cr5A12 LEU 36 H 0.07 0.55 0.23 -0.55 8.37 8.68 2cr5A12 LEU 36 HA 0.14 0.09 0.79 -0.75 4.35 4.63 2cr5A12 LEU 36 HB2 0.15 0.07 0.15 -0.04 1.64 1.97 2cr5A12 LEU 36 HB3 0.49 0.02 -0.05 -0.04 1.64 2.06 2cr5A12 LEU 36 HG 0.13 -0.01 -0.01 -0.04 1.64 1.72 2cr5A12 LEU 36 HD13 0.04 0.00 -0.07 -0.04 0.93 0.86 2cr5A12 LEU 36 HD23 0.20 0.01 -0.01 -0.04 0.89 1.05 2cr5A12 ARG 37 H 0.15 0.18 0.18 -0.55 8.46 8.42 2cr5A12 ARG 37 HA 0.17 0.19 0.98 -0.75 4.34 4.92 2cr5A12 ARG 37 HB2 0.05 -0.01 0.12 -0.04 1.90 2.02 2cr5A12 ARG 37 HB3 0.04 -0.00 -0.08 -0.04 1.80 1.72 2cr5A12 ARG 37 HG2 0.09 0.01 -0.19 -0.04 1.67 1.53 2cr5A12 ARG 37 HG3 0.08 0.06 -0.15 -0.04 1.67 1.61 2cr5A12 ARG 37 HD2 0.04 0.02 -0.07 -0.04 3.22 3.17 2cr5A12 ARG 37 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2cr5A12 ARG 38 H 0.04 0.49 0.23 -0.55 8.46 8.67 2cr5A12 ARG 38 HA -0.23 0.12 0.81 -0.75 4.34 4.29 2cr5A12 ARG 38 HB2 -0.60 -0.03 -0.23 -0.04 1.90 1.01 2cr5A12 ARG 38 HB3 -1.06 0.03 -0.04 -0.04 1.80 0.70 2cr5A12 ARG 38 HG2 -0.85 0.11 0.10 -0.04 1.67 0.98 2cr5A12 ARG 38 HG3 -0.39 0.00 0.14 -0.04 1.67 1.38 2cr5A12 ARG 38 HD2 -1.07 -0.01 -0.04 -0.04 3.22 2.06 2cr5A12 ARG 38 HD3 -1.39 0.01 -0.00 -0.04 3.22 1.80 2cr5A12 ARG 39 H -0.37 0.13 0.17 -0.55 8.46 7.83 2cr5A12 ARG 39 HA -0.14 0.19 0.82 -0.75 4.34 4.45 2cr5A12 ARG 39 HB2 -0.29 0.04 0.07 -0.04 1.90 1.68 2cr5A12 ARG 39 HB3 -0.28 0.01 -0.09 -0.04 1.80 1.40 2cr5A12 ARG 39 HG2 -0.13 -0.01 -0.18 -0.04 1.67 1.30 2cr5A12 ARG 39 HG3 -0.16 -0.06 -0.07 -0.04 1.67 1.35 2cr5A12 ARG 39 HD2 -0.12 -0.11 -0.17 -0.04 3.22 2.77 2cr5A12 ARG 39 HD3 -0.19 0.25 -0.36 -0.04 3.22 2.87 2cr5A12 PHE 40 H -0.03 0.79 0.33 -0.55 8.34 8.88 2cr5A12 PHE 40 HA 0.26 0.05 0.79 -0.75 4.62 4.96 2cr5A12 PHE 40 HB2 0.05 -0.00 0.01 -0.04 3.15 3.16 2cr5A12 PHE 40 HB3 0.28 0.02 -0.02 -0.04 3.06 3.30 2cr5A12 PHE 40 HD2 0.12 -0.04 -0.14 -0.04 7.28 7.18 2cr5A12 PHE 40 HE2 -0.53 0.01 -0.10 -0.04 7.38 6.72 2cr5A12 PHE 40 HZ -1.18 -0.02 -0.07 -0.04 7.32 6.01 2cr5A12 PHE 41 H -0.37 0.09 0.14 -0.55 8.34 7.65 2cr5A12 PHE 41 HA -0.25 0.23 0.56 -0.75 4.62 4.41 2cr5A12 PHE 41 HB2 -1.46 -0.03 0.17 -0.04 3.15 1.79 2cr5A12 PHE 41 HB3 -0.49 -0.28 0.25 -0.04 3.06 2.50 2cr5A12 PHE 41 HD2 -1.11 0.11 0.11 -0.04 7.28 6.35 2cr5A12 PHE 41 HE2 -0.28 0.14 -0.02 -0.04 7.38 7.18 2cr5A12 PHE 41 HZ -0.19 -0.05 -0.00 -0.04 7.32 7.03 2cr5A12 LYS 42 H 0.14 0.32 0.32 -0.55 8.42 8.65 2cr5A12 LYS 42 HA 0.08 0.27 0.73 -0.75 4.32 4.65 2cr5A12 LYS 42 HB2 0.04 0.01 0.16 -0.04 1.87 2.05 2cr5A12 LYS 42 HB3 0.03 -0.08 0.03 -0.04 1.79 1.74 2cr5A12 LYS 42 HG2 0.03 0.16 -0.08 -0.04 1.46 1.53 2cr5A12 LYS 42 HG3 0.02 0.03 -0.22 -0.04 1.46 1.25 2cr5A12 LYS 42 HD2 0.02 -0.08 0.00 -0.04 1.69 1.59 2cr5A12 LYS 42 HD3 0.01 0.09 0.03 -0.04 1.68 1.77 2cr5A12 LYS 42 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2cr5A12 LYS 42 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 2cr5A12 SER 43 H -0.00 0.08 0.11 -0.55 8.46 8.09 2cr5A12 SER 43 HA 0.05 0.10 0.54 -0.75 4.49 4.42 2cr5A12 SER 43 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 2cr5A12 SER 43 HB3 -0.05 0.04 0.10 -0.04 3.93 3.98 2cr5A12 TRP 44 H 0.17 -0.00 -0.32 -0.55 7.97 7.27 2cr5A12 TRP 44 HA 0.06 0.02 0.37 -0.75 4.62 4.32 2cr5A12 TRP 44 HB2 0.19 0.07 -0.04 -0.04 3.23 3.41 2cr5A12 TRP 44 HB3 0.15 0.07 -0.11 -0.04 3.23 3.30 2cr5A12 TRP 44 HD1 0.04 -0.01 -0.05 -0.04 7.22 7.16 2cr5A12 TRP 44 HE1 0.02 0.03 -0.01 -0.04 10.20 10.20 2cr5A12 TRP 44 HE3 0.39 0.02 0.08 -0.04 7.59 8.04 2cr5A12 TRP 44 HZ2 0.10 0.02 -0.08 -0.04 7.44 7.44 2cr5A12 TRP 44 HZ3 -0.24 0.21 0.10 -0.04 7.13 7.16 2cr5A12 TRP 44 HH2 0.01 0.16 -0.18 -0.04 7.19 7.14 2cr5A12 ASN 45 H 0.19 0.14 0.23 -0.55 8.53 8.54 2cr5A12 ASN 45 HA 0.09 -0.05 0.50 -0.75 4.76 4.55 2cr5A12 ASN 45 HB2 0.08 0.11 0.10 -0.04 2.88 3.12 2cr5A12 ASN 45 HB3 0.04 -0.12 0.02 -0.04 2.79 2.69 2cr5A12 ASN 45 HD21 0.04 0.04 -0.23 -0.04 7.03 6.84 2cr5A12 ASN 45 HD22 0.03 -0.23 -0.64 -0.04 7.74 6.87 2cr5A12 SER 46 H 0.04 0.29 0.10 -0.55 8.46 8.34 2cr5A12 SER 46 HA -0.01 0.10 0.25 -0.75 4.49 4.08 2cr5A12 SER 46 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 2cr5A12 SER 46 HB3 0.01 0.09 0.09 -0.04 3.93 4.08 2cr5A12 GLN 47 H 0.01 0.02 -0.85 -0.55 8.47 7.10 2cr5A12 GLN 47 HA -0.01 0.04 0.28 -0.75 4.36 3.91 2cr5A12 GLN 47 HB2 -0.00 0.04 -0.02 -0.04 2.15 2.12 2cr5A12 GLN 47 HB3 -0.00 -0.05 0.03 -0.04 2.02 1.96 2cr5A12 GLN 47 HG2 -0.01 0.02 -0.07 -0.04 2.40 2.29 2cr5A12 GLN 47 HG3 -0.03 0.02 -0.42 -0.04 2.39 1.91 2cr5A12 GLN 47 HE21 -0.02 -0.00 -0.13 -0.04 6.97 6.78 2cr5A12 GLN 47 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.61 2cr5A12 VAL 48 H -0.03 0.30 -0.07 -0.55 8.24 7.89 2cr5A12 VAL 48 HA -0.12 0.01 0.30 -0.75 4.13 3.56 2cr5A12 VAL 48 HB -0.37 -0.05 0.08 -0.04 2.12 1.73 2cr5A12 VAL 48 HG13 0.06 -0.08 -0.25 -0.04 0.97 0.67 2cr5A12 VAL 48 HG23 -0.52 0.00 -0.08 -0.04 0.95 0.31 2cr5A12 LEU 49 H -0.04 0.33 -0.79 -0.55 8.37 7.33 2cr5A12 LEU 49 HA 0.07 -0.00 0.37 -0.75 4.35 4.03 2cr5A12 LEU 49 HB2 -0.03 0.10 0.16 -0.04 1.64 1.82 2cr5A12 LEU 49 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.51 2cr5A12 LEU 49 HG -0.14 -0.06 -0.07 -0.04 1.64 1.34 2cr5A12 LEU 49 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.82 2cr5A12 LEU 49 HD23 -0.68 -0.01 -0.10 -0.04 0.89 0.07 2cr5A12 LEU 50 H -0.01 0.36 0.10 -0.55 8.37 8.28 2cr5A12 LEU 50 HA -0.02 0.03 0.31 -0.75 4.35 3.91 2cr5A12 LEU 50 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 2cr5A12 LEU 50 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 2cr5A12 LEU 50 HG -0.02 0.01 0.07 -0.04 1.64 1.66 2cr5A12 LEU 50 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.84 2cr5A12 LEU 50 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.84 2cr5A12 ASP 51 H 0.02 0.28 -0.66 -0.55 8.40 7.50 2cr5A12 ASP 51 HA 0.02 0.02 0.43 -0.75 4.63 4.35 2cr5A12 ASP 51 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.66 2cr5A12 ASP 51 HB3 0.05 0.13 0.14 -0.04 2.70 2.97 2cr5A12 TRP 52 H 0.26 0.44 0.14 -0.55 7.97 8.26 2cr5A12 TRP 52 HA 0.04 -0.02 0.37 -0.75 4.62 4.26 2cr5A12 TRP 52 HB2 0.17 -0.01 0.13 -0.04 3.23 3.47 2cr5A12 TRP 52 HB3 0.12 0.10 0.14 -0.04 3.23 3.54 2cr5A12 TRP 52 HD1 0.07 -0.03 0.06 -0.04 7.22 7.28 2cr5A12 TRP 52 HE1 0.07 -0.01 -0.04 -0.04 10.20 10.19 2cr5A12 TRP 52 HE3 0.04 -0.00 -0.09 -0.04 7.59 7.50 2cr5A12 TRP 52 HZ2 0.10 -0.06 -0.18 -0.04 7.44 7.26 2cr5A12 TRP 52 HZ3 0.06 -0.02 -0.08 -0.04 7.13 7.05 2cr5A12 TRP 52 HH2 0.12 0.05 0.03 -0.04 7.19 7.36 2cr5A12 MET 53 H 0.04 0.52 -0.57 -0.55 8.47 7.91 2cr5A12 MET 53 HA -0.42 0.00 0.41 -0.75 4.52 3.77 2cr5A12 MET 53 HB2 -0.14 -0.10 -0.12 -0.04 2.15 1.76 2cr5A12 MET 53 HB3 -0.06 0.16 0.01 -0.04 2.03 2.11 2cr5A12 MET 53 HG2 -0.01 0.27 -0.32 -0.04 2.63 2.54 2cr5A12 MET 53 HG3 -0.11 -0.12 -0.05 -0.04 2.56 2.24 2cr5A12 MET 53 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.94 2cr5A12 MET 54 H -0.01 0.42 -0.08 -0.55 8.47 8.24 2cr5A12 MET 54 HA 0.01 0.09 0.49 -0.75 4.52 4.36 2cr5A12 MET 54 HB2 0.02 0.09 0.17 -0.04 2.15 2.39 2cr5A12 MET 54 HB3 0.05 -0.09 0.06 -0.04 2.03 2.01 2cr5A12 MET 54 HG2 0.00 -0.22 0.09 -0.04 2.63 2.47 2cr5A12 MET 54 HG3 -0.04 0.25 0.16 -0.04 2.56 2.89 2cr5A12 MET 54 HE3 -0.00 -0.03 0.03 -0.04 2.10 2.05 2cr5A12 LYS 55 H 0.00 0.43 -0.19 -0.55 8.42 8.11 2cr5A12 LYS 55 HA 0.01 0.07 0.45 -0.75 4.32 4.09 2cr5A12 LYS 55 HB2 0.13 0.06 0.10 -0.04 1.87 2.12 2cr5A12 LYS 55 HB3 0.09 -0.03 -0.04 -0.04 1.79 1.77 2cr5A12 LYS 55 HG2 0.07 0.09 -0.10 -0.04 1.46 1.47 2cr5A12 LYS 55 HG3 0.11 -0.09 -0.16 -0.04 1.46 1.29 2cr5A12 LYS 55 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2cr5A12 LYS 55 HD3 0.04 0.06 -0.15 -0.04 1.68 1.59 2cr5A12 LYS 55 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 2cr5A12 LYS 55 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.95 2cr5A12 VAL 56 H -0.14 0.41 -0.17 -0.55 8.24 7.79 2cr5A12 VAL 56 HA -0.05 0.01 0.38 -0.75 4.13 3.72 2cr5A12 VAL 56 HB -0.08 -0.06 -0.01 -0.04 2.12 1.93 2cr5A12 VAL 56 HG13 -0.38 0.02 0.04 -0.04 0.97 0.60 2cr5A12 VAL 56 HG23 -0.23 0.05 0.03 -0.04 0.95 0.76 2cr5A12 GLY 57 H -0.14 0.10 -0.60 -0.55 8.43 7.24 2cr5A12 GLY 57 HA2 -0.24 0.04 0.18 -0.51 4.01 3.48 2cr5A12 GLY 57 HA3 -0.47 0.15 0.91 -0.51 4.01 4.09 2cr5A12 TYR 58 H -0.10 0.23 0.17 -0.55 8.29 8.05 2cr5A12 TYR 58 HA -0.11 -0.03 0.57 -0.75 4.56 4.24 2cr5A12 TYR 58 HB2 -0.27 0.08 -0.01 -0.04 3.06 2.82 2cr5A12 TYR 58 HB3 -0.42 -0.00 -0.03 -0.04 2.98 2.48 2cr5A12 TYR 58 HD2 -1.38 -0.05 -0.15 -0.04 7.15 5.53 2cr5A12 TYR 58 HE2 -0.34 -0.06 -0.08 -0.04 6.85 6.33 2cr5A12 HIS 59 H 0.40 0.08 0.09 -0.55 8.41 8.44 2cr5A12 HIS 59 HA 0.06 0.17 0.57 -0.75 4.63 4.68 2cr5A12 HIS 59 HB2 0.07 0.10 0.11 -0.04 3.26 3.50 2cr5A12 HIS 59 HB3 0.10 -0.15 0.06 -0.04 3.20 3.16 2cr5A12 HIS 59 HD2 0.02 0.11 0.07 -0.04 6.97 7.12 2cr5A12 HIS 59 HE1 0.01 0.07 0.07 -0.04 7.75 7.85 2cr5A12 LYS 60 H -0.99 0.09 0.19 -0.55 8.42 7.16 2cr5A12 LYS 60 HA -0.06 0.39 0.63 -0.75 4.32 4.53 2cr5A12 LYS 60 HB2 -0.11 0.03 0.04 -0.04 1.87 1.79 2cr5A12 LYS 60 HB3 -0.20 0.03 0.13 -0.04 1.79 1.71 2cr5A12 LYS 60 HG2 -0.90 -0.19 0.23 -0.04 1.46 0.56 2cr5A12 LYS 60 HG3 -0.14 0.06 0.03 -0.04 1.46 1.36 2cr5A12 LYS 60 HD2 -0.20 0.03 0.05 -0.04 1.69 1.52 2cr5A12 LYS 60 HD3 -0.20 0.01 0.05 -0.04 1.68 1.50 2cr5A12 LYS 60 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 2cr5A12 LYS 60 HE3 -0.07 0.01 0.00 -0.04 2.99 2.90 2cr5A12 SER 61 H -0.01 0.01 0.06 -0.55 8.46 7.98 2cr5A12 SER 61 HA 0.04 0.11 0.34 -0.75 4.49 4.23 2cr5A12 SER 61 HB2 0.34 -0.09 0.10 -0.04 3.95 4.26 2cr5A12 SER 61 HB3 0.09 0.08 -0.06 -0.04 3.93 4.00 2cr5A12 LEU 62 H 0.24 -0.11 -0.43 -0.55 8.37 7.52 2cr5A12 LEU 62 HA -0.09 0.14 0.48 -0.75 4.35 4.13 2cr5A12 LEU 62 HB2 0.22 -0.11 0.04 -0.04 1.64 1.76 2cr5A12 LEU 62 HB3 -0.23 0.05 -0.03 -0.04 1.64 1.39 2cr5A12 LEU 62 HG 0.05 -0.08 -0.05 -0.04 1.64 1.52 2cr5A12 LEU 62 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2cr5A12 LEU 62 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 2cr5A12 TYR 63 H 0.19 0.30 -0.27 -0.55 8.29 7.96 2cr5A12 TYR 63 HA 0.00 0.11 0.96 -0.75 4.56 4.88 2cr5A12 TYR 63 HB2 0.05 0.12 -0.02 -0.04 3.06 3.17 2cr5A12 TYR 63 HB3 -0.07 0.03 -0.11 -0.04 2.98 2.79 2cr5A12 TYR 63 HD2 0.06 -0.07 -0.13 -0.04 7.15 6.97 2cr5A12 TYR 63 HE2 0.09 -0.03 -0.03 -0.04 6.85 6.85 2cr5A12 ARG 64 H 0.05 0.64 0.26 -0.55 8.46 8.86 2cr5A12 ARG 64 HA 0.01 0.18 0.95 -0.75 4.34 4.73 2cr5A12 ARG 64 HB2 -0.00 -0.07 0.18 -0.04 1.90 1.97 2cr5A12 ARG 64 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.78 2cr5A12 ARG 64 HG2 -0.00 0.09 -0.10 -0.04 1.67 1.61 2cr5A12 ARG 64 HG3 0.00 -0.08 -0.18 -0.04 1.67 1.36 2cr5A12 ARG 64 HD2 -0.00 -0.05 -0.13 -0.04 3.22 2.99 2cr5A12 ARG 64 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 2cr5A12 LEU 65 H -0.01 0.14 0.23 -0.55 8.37 8.18 2cr5A12 LEU 65 HA -0.02 0.26 0.93 -0.75 4.35 4.76 2cr5A12 LEU 65 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2cr5A12 LEU 65 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 2cr5A12 LEU 65 HG -0.03 0.00 -0.22 -0.04 1.64 1.36 2cr5A12 LEU 65 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2cr5A12 LEU 65 HD23 -0.05 0.03 -0.18 -0.04 0.89 0.65 2cr5A12 SER 66 H -0.01 0.24 0.31 -0.55 8.46 8.45 2cr5A12 SER 66 HA -0.00 -0.01 0.83 -0.75 4.49 4.56 2cr5A12 SER 66 HB2 0.00 0.00 -0.21 -0.04 3.95 3.70 2cr5A12 SER 66 HB3 0.00 0.08 -0.01 -0.04 3.93 3.97 2cr5A12 THR 67 H -0.00 0.36 0.35 -0.55 8.28 8.43 2cr5A12 THR 67 HA -0.01 0.23 0.96 -0.75 4.39 4.82 2cr5A12 THR 67 HB -0.04 -0.00 0.21 -0.04 4.32 4.45 2cr5A12 THR 67 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 2cr5A12 SER 68 H -0.05 0.12 0.20 -0.55 8.46 8.19 2cr5A12 SER 68 HA 0.06 0.06 0.54 -0.75 4.49 4.40 2cr5A12 SER 68 HB2 -0.13 -0.01 0.15 -0.04 3.95 3.92 2cr5A12 SER 68 HB3 -0.22 0.03 0.02 -0.04 3.93 3.72 2cr5A12 PHE 69 H 0.37 0.08 0.06 -0.55 8.34 8.30 2cr5A12 PHE 69 HA 0.00 -0.27 0.29 -0.75 4.62 3.89 2cr5A12 PHE 69 HB2 0.00 0.03 0.04 -0.04 3.15 3.18 2cr5A12 PHE 69 HB3 0.00 -0.00 0.14 -0.04 3.06 3.15 2cr5A12 PHE 69 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 2cr5A12 PHE 69 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 2cr5A12 PHE 69 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2cr5A12 PRO 70 HA 0.12 -0.07 0.37 -0.51 4.44 4.35 2cr5A12 PRO 70 HB2 0.02 0.08 -0.08 -0.04 2.28 2.26 2cr5A12 PRO 70 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 2cr5A12 PRO 70 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 2cr5A12 PRO 70 HG3 0.00 -0.01 0.09 -0.04 2.03 2.08 2cr5A12 PRO 70 HD2 -0.09 0.14 0.33 -0.04 3.68 4.01 2cr5A12 PRO 70 HD3 -0.01 0.02 0.21 -0.04 3.65 3.83 2cr5A12 ARG 71 H 0.09 0.03 0.05 -0.55 8.46 8.07 2cr5A12 ARG 71 HA 0.03 0.28 0.20 -0.75 4.34 4.09 2cr5A12 ARG 71 HB2 0.07 -0.05 0.06 -0.04 1.90 1.94 2cr5A12 ARG 71 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 2cr5A12 ARG 71 HG2 0.02 0.10 -0.04 -0.04 1.67 1.71 2cr5A12 ARG 71 HG3 0.03 -0.01 -0.07 -0.04 1.67 1.58 2cr5A12 ARG 71 HD2 0.02 -0.01 -0.70 -0.04 3.22 2.48 2cr5A12 ARG 71 HD3 0.01 0.00 -0.22 -0.04 3.22 2.98 2cr5A12 ARG 72 H 0.01 0.17 0.21 -0.55 8.46 8.30 2cr5A12 ARG 72 HA 0.01 0.11 0.75 -0.75 4.34 4.46 2cr5A12 ARG 72 HB2 -0.00 0.00 0.01 -0.04 1.90 1.87 2cr5A12 ARG 72 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 2cr5A12 ARG 72 HG2 0.01 0.07 -0.08 -0.04 1.67 1.63 2cr5A12 ARG 72 HG3 0.00 0.14 -0.52 -0.04 1.67 1.25 2cr5A12 ARG 72 HD2 -0.00 0.01 -0.06 -0.04 3.22 3.13 2cr5A12 ARG 72 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2cr5A12 ALA 73 H 0.00 0.15 0.11 -0.55 8.40 8.11 2cr5A12 ALA 73 HA -0.00 0.15 0.63 -0.75 4.34 4.37 2cr5A12 ALA 73 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2cr5A12 LEU 74 H -0.00 0.34 0.36 -0.55 8.37 8.53 2cr5A12 LEU 74 HA -0.00 0.08 0.59 -0.75 4.35 4.26 2cr5A12 LEU 74 HB2 -0.01 -0.00 -0.05 -0.04 1.64 1.54 2cr5A12 LEU 74 HB3 -0.01 -0.05 -0.18 -0.04 1.64 1.37 2cr5A12 LEU 74 HG -0.01 0.04 -0.07 -0.04 1.64 1.56 2cr5A12 LEU 74 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.73 2cr5A12 LEU 74 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2cr5A12 GLU 75 H -0.00 0.19 0.12 -0.55 8.60 8.36 2cr5A12 GLU 75 HA -0.00 0.14 0.77 -0.75 4.29 4.44 2cr5A12 GLU 75 HB2 -0.00 0.06 0.01 -0.04 2.09 2.11 2cr5A12 GLU 75 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.10 2cr5A12 GLU 75 HG2 -0.00 -0.07 -0.19 -0.04 2.34 2.04 2cr5A12 GLU 75 HG3 -0.00 0.07 -0.24 -0.04 2.34 2.12 2cr5A12 VAL 76 H -0.01 0.24 0.07 -0.55 8.24 7.99 2cr5A12 VAL 76 HA -0.00 -0.01 0.33 -0.75 4.13 3.69 2cr5A12 VAL 76 HB -0.01 -0.06 -0.16 -0.04 2.12 1.85 2cr5A12 VAL 76 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 2cr5A12 VAL 76 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 2cr5A12 GLU 77 H 0.00 0.15 0.26 -0.55 8.60 8.47 2cr5A12 GLU 77 HA 0.00 0.14 0.64 -0.75 4.29 4.32 2cr5A12 GLU 77 HB2 0.01 0.19 0.16 -0.04 2.09 2.40 2cr5A12 GLU 77 HB3 0.01 -0.04 0.24 -0.04 1.99 2.16 2cr5A12 GLU 77 HG2 0.01 -0.27 -0.09 -0.04 2.34 1.96 2cr5A12 GLU 77 HG3 0.01 0.08 0.04 -0.04 2.34 2.43 2cr5A12 GLY 78 H 0.01 0.24 0.12 -0.55 8.43 8.25 2cr5A12 GLY 78 HA2 0.01 0.08 0.44 -0.51 4.01 4.03 2cr5A12 GLY 78 HA3 0.01 0.07 0.38 -0.51 4.01 3.96 2cr5A12 GLY 79 H 0.01 0.26 -0.85 -0.55 8.43 7.31 2cr5A12 GLY 79 HA2 0.02 0.13 0.52 -0.51 4.01 4.16 2cr5A12 GLY 79 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 2cr5A12 SER 80 H 0.02 0.01 0.01 -0.55 8.46 7.94 2cr5A12 SER 80 HA 0.02 0.09 0.64 -0.75 4.49 4.48 2cr5A12 SER 80 HB2 0.01 -0.06 0.15 -0.04 3.95 4.02 2cr5A12 SER 80 HB3 0.02 0.05 -0.12 -0.04 3.93 3.84 2cr5A12 SER 81 H 0.03 0.16 0.22 -0.55 8.46 8.33 2cr5A12 SER 81 HA 0.07 0.03 0.34 -0.75 4.49 4.17 2cr5A12 SER 81 HB2 0.08 0.18 0.06 -0.04 3.95 4.23 2cr5A12 SER 81 HB3 0.05 0.09 0.17 -0.04 3.93 4.20 2cr5A12 LEU 82 H 0.10 0.43 -0.10 -0.55 8.37 8.26 2cr5A12 LEU 82 HA 0.04 -0.00 0.37 -0.75 4.35 4.01 2cr5A12 LEU 82 HB2 0.13 0.10 0.08 -0.04 1.64 1.91 2cr5A12 LEU 82 HB3 0.07 0.08 -0.00 -0.04 1.64 1.75 2cr5A12 LEU 82 HG 0.10 -0.10 -0.05 -0.04 1.64 1.55 2cr5A12 LEU 82 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.99 2cr5A12 LEU 82 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.77 2cr5A12 GLU 83 H 0.05 0.35 -0.18 -0.55 8.60 8.28 2cr5A12 GLU 83 HA 0.02 -0.07 0.28 -0.75 4.29 3.78 2cr5A12 GLU 83 HB2 0.03 0.07 -0.01 -0.04 2.09 2.13 2cr5A12 GLU 83 HB3 0.03 0.04 0.03 -0.04 1.99 2.06 2cr5A12 GLU 83 HG2 0.02 0.03 -0.45 -0.04 2.34 1.89 2cr5A12 GLU 83 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.22 2cr5A12 ASP 84 H 0.03 0.05 -0.41 -0.55 8.40 7.52 2cr5A12 ASP 84 HA 0.01 0.08 0.37 -0.75 4.63 4.34 2cr5A12 ASP 84 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 2cr5A12 ASP 84 HB3 0.02 0.03 -0.01 -0.04 2.70 2.69 2cr5A12 ILE 85 H 0.02 0.40 -0.39 -0.55 8.25 7.73 2cr5A12 ILE 85 HA 0.01 0.08 0.53 -0.75 4.18 4.05 2cr5A12 ILE 85 HB 0.01 -0.01 -0.01 -0.04 1.89 1.83 2cr5A12 ILE 85 HG12 0.02 0.02 0.10 -0.04 1.49 1.59 2cr5A12 ILE 85 HG13 0.01 0.08 -0.11 -0.04 1.21 1.15 2cr5A12 ILE 85 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 2cr5A12 ILE 85 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.72 2cr5A12 GLY 86 H 0.01 0.10 -0.27 -0.55 8.43 7.72 2cr5A12 GLY 86 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 2cr5A12 GLY 86 HA3 0.00 0.20 0.91 -0.51 4.01 4.61 2cr5A12 ILE 87 H 0.02 0.16 0.18 -0.55 8.25 8.06 2cr5A12 ILE 87 HA 0.01 0.23 0.83 -0.75 4.18 4.50 2cr5A12 ILE 87 HB 0.03 -0.09 -0.08 -0.04 1.89 1.71 2cr5A12 ILE 87 HG12 0.01 -0.04 -0.43 -0.04 1.49 0.99 2cr5A12 ILE 87 HG13 0.01 -0.08 -0.10 -0.04 1.21 0.99 2cr5A12 ILE 87 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 2cr5A12 ILE 87 HD13 0.00 0.03 -0.13 -0.04 0.88 0.74 2cr5A12 THR 88 H 0.01 0.19 -0.10 -0.55 8.28 7.83 2cr5A12 THR 88 HA 0.01 0.16 0.75 -0.75 4.39 4.56 2cr5A12 THR 88 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 2cr5A12 THR 88 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 2cr5A12 VAL 89 H 0.00 0.09 -0.01 -0.55 8.24 7.77 2cr5A12 VAL 89 HA -0.00 0.18 0.84 -0.75 4.13 4.39 2cr5A12 VAL 89 HB -0.01 -0.00 0.08 -0.04 2.12 2.15 2cr5A12 VAL 89 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.81 2cr5A12 VAL 89 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2cr5A12 ASP 90 H -0.00 0.09 0.14 -0.55 8.40 8.08 2cr5A12 ASP 90 HA 0.01 0.05 0.46 -0.75 4.63 4.40 2cr5A12 ASP 90 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 2cr5A12 ASP 90 HB3 -0.00 -0.04 0.19 -0.04 2.70 2.81 2cr5A12 THR 91 H 0.03 0.48 0.38 -0.55 8.28 8.63 2cr5A12 THR 91 HA -0.00 0.13 0.82 -0.75 4.39 4.59 2cr5A12 THR 91 HB 0.02 -0.07 -0.02 -0.04 4.32 4.22 2cr5A12 THR 91 HG23 -0.01 0.01 0.00 -0.04 1.22 1.18 2cr5A12 VAL 92 H -0.00 0.20 0.18 -0.55 8.24 8.07 2cr5A12 VAL 92 HA 0.05 0.08 1.11 -0.75 4.13 4.62 2cr5A12 VAL 92 HB 0.02 -0.06 0.15 -0.04 2.12 2.20 2cr5A12 VAL 92 HG13 0.05 0.06 -0.08 -0.04 0.97 0.97 2cr5A12 VAL 92 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.83 2cr5A12 LEU 93 H 0.06 0.32 0.11 -0.55 8.37 8.32 2cr5A12 LEU 93 HA 0.01 0.34 1.04 -0.75 4.35 4.99 2cr5A12 LEU 93 HB2 0.06 -0.05 -0.04 -0.04 1.64 1.58 2cr5A12 LEU 93 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2cr5A12 LEU 93 HG 0.04 -0.08 -0.23 -0.04 1.64 1.33 2cr5A12 LEU 93 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 2cr5A12 LEU 93 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 2cr5A12 ASN 94 H 0.00 0.67 0.21 -0.55 8.53 8.87 2cr5A12 ASN 94 HA -0.01 0.15 1.00 -0.75 4.76 5.13 2cr5A12 ASN 94 HB2 0.01 -0.04 -0.06 -0.04 2.88 2.75 2cr5A12 ASN 94 HB3 0.00 0.04 -0.12 -0.04 2.79 2.68 2cr5A12 ASN 94 HD21 0.05 -0.02 -0.10 -0.04 7.03 6.92 2cr5A12 ASN 94 HD22 0.08 -0.11 -0.11 -0.04 7.74 7.56 2cr5A12 VAL 95 H -0.08 0.65 0.20 -0.55 8.24 8.46 2cr5A12 VAL 95 HA -0.05 0.32 0.86 -0.75 4.13 4.50 2cr5A12 VAL 95 HB -0.28 0.01 0.25 -0.04 2.12 2.06 2cr5A12 VAL 95 HG13 -0.20 0.02 -0.16 -0.04 0.97 0.59 2cr5A12 VAL 95 HG23 -0.23 -0.02 -0.18 -0.04 0.95 0.48 2cr5A12 GLU 96 H 0.00 0.32 0.10 -0.55 8.60 8.48 2cr5A12 GLU 96 HA 0.03 0.14 0.82 -0.75 4.29 4.52 2cr5A12 GLU 96 HB2 0.00 -0.02 -0.09 -0.04 2.09 1.94 2cr5A12 GLU 96 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 2cr5A12 GLU 96 HG2 0.00 -0.03 -0.45 -0.04 2.34 1.83 2cr5A12 GLU 96 HG3 0.01 -0.03 -0.17 -0.04 2.34 2.10 2cr5A12 GLU 97 H 0.02 0.10 0.15 -0.55 8.60 8.32 2cr5A12 GLU 97 HA -0.18 0.16 0.72 -0.75 4.29 4.24 2cr5A12 GLU 97 HB2 -0.03 -0.09 0.19 -0.04 2.09 2.12 2cr5A12 GLU 97 HB3 -0.13 0.13 0.04 -0.04 1.99 1.98 2cr5A12 GLU 97 HG2 -0.69 0.08 0.03 -0.04 2.34 1.72 2cr5A12 GLU 97 HG3 0.11 -0.04 0.03 -0.04 2.34 2.41 2cr5A12 LYS 98 H -0.13 0.49 0.25 -0.55 8.42 8.46 2cr5A12 LYS 98 HA -0.03 -0.03 0.37 -0.75 4.32 3.87 2cr5A12 LYS 98 HB2 -0.06 0.23 0.06 -0.04 1.87 2.05 2cr5A12 LYS 98 HB3 -0.03 0.03 0.04 -0.04 1.79 1.78 2cr5A12 LYS 98 HG2 -0.02 -0.12 0.01 -0.04 1.46 1.30 2cr5A12 LYS 98 HG3 -0.02 -0.05 -0.11 -0.04 1.46 1.24 2cr5A12 LYS 98 HD2 -0.01 0.19 -0.16 -0.04 1.69 1.67 2cr5A12 LYS 98 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2cr5A12 LYS 98 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.86 2cr5A12 LYS 98 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 2cr5A12 GLU 99 H -0.03 0.05 0.11 -0.55 8.60 8.20 2cr5A12 GLU 99 HA -0.03 0.06 0.52 -0.75 4.29 4.08 2cr5A12 GLU 99 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 2cr5A12 GLU 99 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.02 2cr5A12 GLU 99 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.27 2cr5A12 GLU 99 HG3 -0.01 0.08 -0.48 -0.04 2.34 1.89 2cr5A12 GLN 100 H -0.03 0.07 0.14 -0.55 8.47 8.11 2cr5A12 GLN 100 HA -0.03 0.14 0.43 -0.75 4.36 4.15 2cr5A12 GLN 100 HB2 -0.03 0.03 0.15 -0.04 2.15 2.27 2cr5A12 GLN 100 HB3 -0.02 -0.09 0.13 -0.04 2.02 2.00 2cr5A12 GLN 100 HG2 -0.02 -0.02 -0.07 -0.04 2.40 2.25 2cr5A12 GLN 100 HG3 -0.03 0.04 0.03 -0.04 2.39 2.40 2cr5A12 GLN 100 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.94 2cr5A12 GLN 100 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 2cr5A12 SER 101 H -0.01 0.03 0.03 -0.55 8.46 7.96 2cr5A12 SER 101 HA -0.01 0.11 0.58 -0.75 4.49 4.42 2cr5A12 SER 101 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 2cr5A12 SER 101 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2cr5A12 SER 102 H -0.01 0.26 0.17 -0.55 8.46 8.34 2cr5A12 SER 102 HA -0.01 0.09 0.80 -0.75 4.49 4.62 2cr5A12 SER 102 HB2 -0.01 0.12 -0.29 -0.04 3.95 3.73 2cr5A12 SER 102 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2cr5A12 GLN 103 H -0.00 0.11 0.09 -0.55 8.47 8.12 2cr5A12 GLN 103 HA -0.00 -0.02 0.35 -0.75 4.36 3.94 2cr5A12 GLN 103 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 2cr5A12 GLN 103 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 2cr5A12 GLN 103 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 2cr5A12 GLN 103 HG3 -0.00 -0.00 -0.03 -0.04 2.39 2.32 2cr5A12 GLN 103 HE21 -0.00 0.01 -0.19 -0.04 6.97 6.75 2cr5A12 GLN 103 HE22 -0.00 0.01 -0.27 -0.04 7.69 7.38 2cr5A12 SER 104 H -0.00 0.13 0.17 -0.55 8.46 8.21 2cr5A12 SER 104 HA -0.00 0.13 0.83 -0.75 4.49 4.69 2cr5A12 SER 104 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2cr5A12 SER 104 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 2cr5A12 GLY 105 H -0.00 0.23 -0.06 -0.55 8.43 8.05 2cr5A12 GLY 105 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 2cr5A12 GLY 105 HA3 -0.00 0.12 0.64 -0.51 4.01 4.26 2cr5A12 PRO 106 HA 0.00 0.05 0.45 -0.51 4.44 4.43 2cr5A12 PRO 106 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2cr5A12 PRO 106 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2cr5A12 PRO 106 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.99 2cr5A12 PRO 106 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 2cr5A12 PRO 106 HD2 -0.00 0.09 -0.06 -0.04 3.68 3.67 2cr5A12 PRO 106 HD3 -0.00 0.14 0.11 -0.04 3.65 3.86 2cr5A12 SER 107 H 0.00 0.11 0.14 -0.55 8.46 8.17 2cr5A12 SER 107 HA 0.00 0.02 0.30 -0.75 4.49 4.06 2cr5A12 SER 107 HB2 0.00 -0.06 -0.12 -0.04 3.95 3.73 2cr5A12 SER 107 HB3 0.00 0.13 0.09 -0.04 3.93 4.10 2cr5A12 SER 108 H 0.00 0.10 -0.19 -0.55 8.46 7.83 2cr5A12 SER 108 HA 0.00 0.14 0.91 -0.75 4.49 4.78 2cr5A12 SER 108 HB2 0.00 0.21 0.06 -0.04 3.95 4.18 2cr5A12 SER 108 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 2cr5A12 GLY 109 H 0.00 0.17 0.02 -0.55 8.43 8.08 2cr5A12 GLY 109 HA2 0.00 0.05 0.15 -0.51 4.01 3.71 2cr5A12 GLY 109 HA3 0.00 0.25 0.75 -0.51 4.01 4.50