============================================================================= 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. PHE 17 1.000 -10.697 2.836 4.810 -99.200 -91.000 PHE 22 1.000 -9.425 3.251 10.607 -99.200 -91.000 PHE 29 1.000 1.259 -1.557 4.780 -99.200 -91.000 PHE 32 1.000 -5.740 4.661 1.763 -99.200 -91.000 TYR 33 0.840 -4.767 0.309 -6.250 -99.200 -91.000 TRP 36 1.040 -5.296 8.354 -11.427 -99.200 -91.000 TRP6 36 1.020 -3.964 9.571 -9.907 -99.200 -91.000 HIS 39 0.900 7.215 4.257 -6.679 -99.200 -91.000 TRP 47 1.040 -0.903 -3.829 -1.381 -99.200 -91.000 TRP6 47 1.020 0.250 -3.099 0.543 -99.200 -91.000 TYR 54 0.840 3.176 -10.810 6.275 -99.200 -91.000 HIS 57 0.900 0.817 -13.075 10.264 -99.200 -91.000 HIS 78 0.900 -4.428 15.627 1.392 -99.200 -91.000 PHE 80 1.000 -3.463 9.059 -4.201 -99.200 -91.000 PHE 85 1.000 0.652 -1.805 11.215 -99.200 -91.000 PHE 86 1.000 -5.595 1.508 8.115 -99.200 -91.000 TYR 97 0.840 6.014 0.943 4.661 -99.200 -91.000 PHE 106 1.000 5.628 -2.798 1.323 -99.200 -91.000 PHE 109 1.000 5.489 0.000 9.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5cA15 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 1x5cA15 GLY 1 HA3 0.00 -0.05 0.21 -0.51 4.01 3.67 1x5cA15 SER 2 H 0.00 0.30 0.14 -0.55 8.46 8.36 1x5cA15 SER 2 HA 0.00 0.08 0.53 -0.75 4.49 4.35 1x5cA15 SER 2 HB2 0.00 0.02 -0.15 -0.04 3.95 3.79 1x5cA15 SER 2 HB3 0.00 -0.19 0.08 -0.04 3.93 3.78 1x5cA15 SER 3 H 0.00 0.05 0.14 -0.55 8.46 8.10 1x5cA15 SER 3 HA 0.00 0.20 0.85 -0.75 4.49 4.79 1x5cA15 SER 3 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1x5cA15 SER 3 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 1x5cA15 GLY 4 H -0.00 -0.05 0.11 -0.55 8.43 7.94 1x5cA15 GLY 4 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 1x5cA15 GLY 4 HA3 -0.00 0.17 0.44 -0.51 4.01 4.11 1x5cA15 SER 5 H -0.00 0.11 0.15 -0.55 8.46 8.16 1x5cA15 SER 5 HA -0.00 0.24 0.87 -0.75 4.49 4.84 1x5cA15 SER 5 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 1x5cA15 SER 5 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.87 1x5cA15 SER 6 H -0.01 0.26 0.05 -0.55 8.46 8.22 1x5cA15 SER 6 HA -0.00 0.12 0.62 -0.75 4.49 4.47 1x5cA15 SER 6 HB2 -0.01 0.07 0.07 -0.04 3.95 4.04 1x5cA15 SER 6 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.98 1x5cA15 GLY 7 H -0.01 0.15 -0.73 -0.55 8.43 7.29 1x5cA15 GLY 7 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.68 1x5cA15 GLY 7 HA3 -0.02 0.06 0.34 -0.51 4.01 3.89 1x5cA15 PRO 8 HA -0.04 0.07 0.35 -0.51 4.44 4.31 1x5cA15 PRO 8 HB2 -0.08 0.04 0.01 -0.04 2.28 2.20 1x5cA15 PRO 8 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.04 1x5cA15 PRO 8 HG2 -0.05 -0.04 0.17 -0.04 2.03 2.07 1x5cA15 PRO 8 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 1x5cA15 PRO 8 HD2 -0.03 0.16 0.22 -0.04 3.68 3.99 1x5cA15 PRO 8 HD3 -0.03 0.08 0.16 -0.04 3.65 3.82 1x5cA15 VAL 9 H -0.06 0.11 0.01 -0.55 8.24 7.75 1x5cA15 VAL 9 HA -0.13 0.24 0.86 -0.75 4.13 4.35 1x5cA15 VAL 9 HB -0.34 -0.04 -0.07 -0.04 2.12 1.63 1x5cA15 VAL 9 HG13 -0.06 -0.03 -0.02 -0.04 0.97 0.83 1x5cA15 VAL 9 HG23 -0.05 0.02 -0.29 -0.04 0.95 0.59 1x5cA15 LYS 10 H -0.07 0.51 0.21 -0.55 8.42 8.52 1x5cA15 LYS 10 HA -0.01 0.14 0.50 -0.75 4.32 4.19 1x5cA15 LYS 10 HB2 -0.03 0.17 0.14 -0.04 1.87 2.12 1x5cA15 LYS 10 HB3 -0.01 -0.13 -0.03 -0.04 1.79 1.58 1x5cA15 LYS 10 HG2 -0.00 0.00 0.06 -0.04 1.46 1.48 1x5cA15 LYS 10 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.44 1x5cA15 LYS 10 HD2 0.01 -0.03 -0.19 -0.04 1.69 1.44 1x5cA15 LYS 10 HD3 0.01 -0.05 -0.27 -0.04 1.68 1.33 1x5cA15 LYS 10 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1x5cA15 LYS 10 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1x5cA15 VAL 11 H 0.01 0.19 0.16 -0.55 8.24 8.05 1x5cA15 VAL 11 HA 0.02 0.22 1.07 -0.75 4.13 4.68 1x5cA15 VAL 11 HB 0.01 -0.03 0.18 -0.04 2.12 2.24 1x5cA15 VAL 11 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1x5cA15 VAL 11 HG23 0.02 0.02 -0.12 -0.04 0.95 0.83 1x5cA15 LEU 12 H -0.00 0.59 0.25 -0.55 8.37 8.66 1x5cA15 LEU 12 HA 0.06 0.13 0.66 -0.75 4.35 4.44 1x5cA15 LEU 12 HB2 0.04 -0.05 -0.10 -0.04 1.64 1.49 1x5cA15 LEU 12 HB3 0.23 -0.06 0.03 -0.04 1.64 1.80 1x5cA15 LEU 12 HG 0.02 -0.00 -0.19 -0.04 1.64 1.43 1x5cA15 LEU 12 HD13 0.10 -0.01 -0.20 -0.04 0.93 0.78 1x5cA15 LEU 12 HD23 0.05 0.03 -0.12 -0.04 0.89 0.81 1x5cA15 VAL 13 H 0.09 0.15 0.11 -0.55 8.24 8.05 1x5cA15 VAL 13 HA 0.00 0.26 0.90 -0.75 4.13 4.54 1x5cA15 VAL 13 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 1x5cA15 VAL 13 HG13 0.01 0.07 -0.16 -0.04 0.97 0.85 1x5cA15 VAL 13 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 1x5cA15 GLY 14 H 0.02 0.28 0.13 -0.55 8.43 8.31 1x5cA15 GLY 14 HA2 0.09 0.08 0.34 -0.51 4.01 4.01 1x5cA15 GLY 14 HA3 0.03 0.11 0.34 -0.51 4.01 3.99 1x5cA15 LYS 15 H 0.07 -0.09 -0.75 -0.55 8.42 7.09 1x5cA15 LYS 15 HA 0.06 0.24 0.75 -0.75 4.32 4.61 1x5cA15 LYS 15 HB2 0.03 -0.00 0.02 -0.04 1.87 1.89 1x5cA15 LYS 15 HB3 0.04 -0.03 0.04 -0.04 1.79 1.79 1x5cA15 LYS 15 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 1x5cA15 LYS 15 HG3 0.03 0.03 -0.06 -0.04 1.46 1.42 1x5cA15 LYS 15 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1x5cA15 LYS 15 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 1x5cA15 LYS 15 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1x5cA15 LYS 15 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1x5cA15 ASN 16 H 0.08 0.03 -0.03 -0.55 8.53 8.07 1x5cA15 ASN 16 HA 0.05 0.25 0.82 -0.75 4.76 5.13 1x5cA15 ASN 16 HB2 0.03 0.04 0.13 -0.04 2.88 3.04 1x5cA15 ASN 16 HB3 0.03 0.08 -0.08 -0.04 2.79 2.78 1x5cA15 ASN 16 HD21 0.05 -0.04 -0.12 -0.04 7.03 6.88 1x5cA15 ASN 16 HD22 0.04 0.07 -0.03 -0.04 7.74 7.78 1x5cA15 PHE 17 H 0.22 0.22 -0.14 -0.55 8.34 8.09 1x5cA15 PHE 17 HA 0.02 -0.04 0.40 -0.75 4.62 4.25 1x5cA15 PHE 17 HB2 0.04 0.05 -0.13 -0.04 3.15 3.07 1x5cA15 PHE 17 HB3 0.06 -0.04 0.06 -0.04 3.06 3.10 1x5cA15 PHE 17 HD2 0.06 -0.04 -0.12 -0.04 7.28 7.13 1x5cA15 PHE 17 HE2 0.16 -0.00 -0.20 -0.04 7.38 7.29 1x5cA15 PHE 17 HZ 0.08 0.10 -0.22 -0.04 7.32 7.23 1x5cA15 GLU 18 H -0.09 0.14 -0.11 -0.55 8.60 8.00 1x5cA15 GLU 18 HA -0.70 -0.01 0.33 -0.75 4.29 3.15 1x5cA15 GLU 18 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1x5cA15 GLU 18 HB3 0.09 0.12 0.01 -0.04 1.99 2.17 1x5cA15 GLU 18 HG2 0.11 0.07 -0.02 -0.04 2.34 2.46 1x5cA15 GLU 18 HG3 0.10 -0.11 0.02 -0.04 2.34 2.31 1x5cA15 ASP 19 H -0.03 -0.10 -0.67 -0.55 8.40 7.05 1x5cA15 ASP 19 HA -0.01 0.08 0.30 -0.75 4.63 4.24 1x5cA15 ASP 19 HB2 0.01 -0.14 0.06 -0.04 2.71 2.60 1x5cA15 ASP 19 HB3 0.01 0.11 0.00 -0.04 2.70 2.78 1x5cA15 VAL 20 H -0.04 0.32 -0.35 -0.55 8.24 7.63 1x5cA15 VAL 20 HA 0.00 0.18 0.69 -0.75 4.13 4.25 1x5cA15 VAL 20 HB 0.02 -0.07 0.12 -0.04 2.12 2.15 1x5cA15 VAL 20 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 1x5cA15 VAL 20 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.84 1x5cA15 ALA 21 H -0.07 0.44 0.13 -0.55 8.40 8.35 1x5cA15 ALA 21 HA 0.03 0.00 0.26 -0.75 4.34 3.88 1x5cA15 ALA 21 HB3 -0.09 -0.02 -0.05 -0.04 1.41 1.21 1x5cA15 PHE 22 H -0.28 0.01 -0.12 -0.55 8.34 7.40 1x5cA15 PHE 22 HA -0.11 0.07 0.44 -0.75 4.62 4.27 1x5cA15 PHE 22 HB2 -0.26 0.07 0.23 -0.04 3.15 3.15 1x5cA15 PHE 22 HB3 -0.16 -0.05 0.11 -0.04 3.06 2.92 1x5cA15 PHE 22 HD2 -0.33 -0.03 -0.01 -0.04 7.28 6.87 1x5cA15 PHE 22 HE2 -0.28 0.06 -0.30 -0.04 7.38 6.82 1x5cA15 PHE 22 HZ -0.26 0.10 -0.07 -0.04 7.32 7.05 1x5cA15 ASP 23 H 0.10 0.47 0.27 -0.55 8.40 8.69 1x5cA15 ASP 23 HA 0.04 0.07 0.92 -0.75 4.63 4.90 1x5cA15 ASP 23 HB2 0.04 0.09 0.06 -0.04 2.71 2.86 1x5cA15 ASP 23 HB3 0.03 -0.02 -0.07 -0.04 2.70 2.60 1x5cA15 GLU 24 H 0.03 0.12 0.05 -0.55 8.60 8.25 1x5cA15 GLU 24 HA 0.04 0.01 0.19 -0.75 4.29 3.77 1x5cA15 GLU 24 HB2 0.01 -0.10 -0.03 -0.04 2.09 1.93 1x5cA15 GLU 24 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1x5cA15 GLU 24 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1x5cA15 GLU 24 HG3 0.01 0.00 -0.24 -0.04 2.34 2.08 1x5cA15 LYS 25 H 0.03 0.09 0.02 -0.55 8.42 8.01 1x5cA15 LYS 25 HA 0.04 -0.01 0.36 -0.75 4.32 3.94 1x5cA15 LYS 25 HB2 0.02 0.24 -0.05 -0.04 1.87 2.04 1x5cA15 LYS 25 HB3 0.03 -0.02 0.21 -0.04 1.79 1.97 1x5cA15 LYS 25 HG2 0.02 -0.12 -0.14 -0.04 1.46 1.18 1x5cA15 LYS 25 HG3 0.02 0.01 -0.09 -0.04 1.46 1.36 1x5cA15 LYS 25 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1x5cA15 LYS 25 HD3 0.03 0.02 0.09 -0.04 1.68 1.78 1x5cA15 LYS 25 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 1x5cA15 LYS 25 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1x5cA15 LYS 26 H 0.04 0.10 -0.28 -0.55 8.42 7.73 1x5cA15 LYS 26 HA 0.04 0.03 0.64 -0.75 4.32 4.27 1x5cA15 LYS 26 HB2 0.03 0.07 -0.16 -0.04 1.87 1.77 1x5cA15 LYS 26 HB3 0.03 0.13 -0.20 -0.04 1.79 1.71 1x5cA15 LYS 26 HG2 0.02 -0.02 -0.18 -0.04 1.46 1.24 1x5cA15 LYS 26 HG3 0.01 -0.04 -0.58 -0.04 1.46 0.81 1x5cA15 LYS 26 HD2 0.03 -0.07 -0.42 -0.04 1.69 1.19 1x5cA15 LYS 26 HD3 0.05 0.09 -0.17 -0.04 1.68 1.60 1x5cA15 LYS 26 HE2 0.03 -0.04 -0.12 -0.04 2.99 2.82 1x5cA15 LYS 26 HE3 0.05 -0.01 -0.24 -0.04 2.99 2.75 1x5cA15 ASN 27 H 0.04 0.52 0.23 -0.55 8.53 8.77 1x5cA15 ASN 27 HA -0.14 0.35 0.79 -0.75 4.76 5.00 1x5cA15 ASN 27 HB2 0.08 -0.05 0.15 -0.04 2.88 3.02 1x5cA15 ASN 27 HB3 0.13 -0.06 -0.02 -0.04 2.79 2.79 1x5cA15 ASN 27 HD21 0.16 -0.03 -0.01 -0.04 7.03 7.11 1x5cA15 ASN 27 HD22 0.25 0.01 -0.02 -0.04 7.74 7.94 1x5cA15 VAL 28 H -0.12 0.52 0.30 -0.55 8.24 8.38 1x5cA15 VAL 28 HA -0.08 0.25 0.97 -0.75 4.13 4.52 1x5cA15 VAL 28 HB 0.01 0.06 0.24 -0.04 2.12 2.39 1x5cA15 VAL 28 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 1x5cA15 VAL 28 HG23 0.00 0.05 -0.09 -0.04 0.95 0.87 1x5cA15 PHE 29 H -0.02 0.53 0.22 -0.55 8.34 8.52 1x5cA15 PHE 29 HA -0.30 0.11 1.06 -0.75 4.62 4.74 1x5cA15 PHE 29 HB2 0.08 -0.01 -0.05 -0.04 3.15 3.13 1x5cA15 PHE 29 HB3 -0.14 -0.05 0.16 -0.04 3.06 2.99 1x5cA15 PHE 29 HD2 -0.14 0.14 -0.10 -0.04 7.28 7.14 1x5cA15 PHE 29 HE2 -0.37 -0.13 -0.21 -0.04 7.38 6.63 1x5cA15 PHE 29 HZ -0.82 -0.08 -0.13 -0.04 7.32 6.24 1x5cA15 VAL 30 H -0.51 0.39 0.24 -0.55 8.24 7.81 1x5cA15 VAL 30 HA -0.21 0.30 0.62 -0.75 4.13 4.09 1x5cA15 VAL 30 HB -0.57 0.00 0.01 -0.04 2.12 1.52 1x5cA15 VAL 30 HG13 -0.64 -0.03 -0.19 -0.04 0.97 0.07 1x5cA15 VAL 30 HG23 -0.57 0.03 -0.11 -0.04 0.95 0.25 1x5cA15 GLU 31 H -0.50 0.13 0.21 -0.55 8.60 7.89 1x5cA15 GLU 31 HA -0.81 0.14 1.00 -0.75 4.29 3.87 1x5cA15 GLU 31 HB2 -3.35 0.06 -0.04 -0.04 2.09 -1.29 1x5cA15 GLU 31 HB3 -1.63 0.05 0.20 -0.04 1.99 0.56 1x5cA15 GLU 31 HG2 -0.73 -0.12 -0.25 -0.04 2.34 1.21 1x5cA15 GLU 31 HG3 -1.11 0.02 -0.18 -0.04 2.34 1.03 1x5cA15 PHE 32 H -0.20 0.58 0.29 -0.55 8.34 8.45 1x5cA15 PHE 32 HA -0.32 0.28 0.87 -0.75 4.62 4.70 1x5cA15 PHE 32 HB2 -0.03 0.01 0.27 -0.04 3.15 3.36 1x5cA15 PHE 32 HB3 0.03 -0.03 0.14 -0.04 3.06 3.15 1x5cA15 PHE 32 HD2 -0.15 0.00 -0.12 -0.04 7.28 6.97 1x5cA15 PHE 32 HE2 -0.19 0.02 -0.17 -0.04 7.38 7.00 1x5cA15 PHE 32 HZ -0.10 0.02 -0.18 -0.04 7.32 7.02 1x5cA15 TYR 33 H -0.57 0.46 0.42 -0.55 8.29 8.05 1x5cA15 TYR 33 HA -0.20 0.07 0.93 -0.75 4.56 4.60 1x5cA15 TYR 33 HB2 -0.28 -0.07 0.09 -0.04 3.06 2.76 1x5cA15 TYR 33 HB3 -0.37 0.06 -0.05 -0.04 2.98 2.58 1x5cA15 TYR 33 HD2 -0.35 0.03 -0.28 -0.04 7.15 6.51 1x5cA15 TYR 33 HE2 -0.17 0.00 -0.17 -0.04 6.85 6.48 1x5cA15 ALA 34 H -0.19 0.18 0.18 -0.55 8.40 8.02 1x5cA15 ALA 34 HA -0.84 0.22 0.99 -0.75 4.34 3.96 1x5cA15 ALA 34 HB3 -1.69 -0.04 0.03 -0.04 1.41 -0.34 1x5cA15 PRO 35 HA -0.09 0.13 0.40 -0.51 4.44 4.37 1x5cA15 PRO 35 HB2 0.03 0.09 0.04 -0.04 2.28 2.40 1x5cA15 PRO 35 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1x5cA15 PRO 35 HG2 0.04 0.08 -0.02 -0.04 2.03 2.09 1x5cA15 PRO 35 HG3 -0.04 0.07 0.02 -0.04 2.03 2.04 1x5cA15 PRO 35 HD2 -0.92 0.09 0.23 -0.04 3.68 3.04 1x5cA15 PRO 35 HD3 -0.36 0.12 0.16 -0.04 3.65 3.53 1x5cA15 TRP 36 H -1.05 -0.15 -0.57 -0.55 7.97 5.65 1x5cA15 TRP 36 HA -0.00 0.27 0.85 -0.75 4.62 4.99 1x5cA15 TRP 36 HB2 -0.00 0.01 -0.00 -0.04 3.23 3.20 1x5cA15 TRP 36 HB3 -0.01 0.07 -0.03 -0.04 3.23 3.22 1x5cA15 TRP 36 HD1 -0.04 0.06 -0.11 -0.04 7.22 7.08 1x5cA15 TRP 36 HE1 -0.11 0.06 -0.01 -0.04 10.20 10.10 1x5cA15 TRP 36 HE3 0.02 0.01 -0.37 -0.04 7.59 7.21 1x5cA15 TRP 36 HZ2 -0.19 0.06 -0.05 -0.04 7.44 7.22 1x5cA15 TRP 36 HZ3 0.12 0.01 -0.08 -0.04 7.13 7.15 1x5cA15 TRP 36 HH2 0.21 0.05 -0.11 -0.04 7.19 7.30 1x5cA15 CYS 37 H -0.52 -0.08 -0.18 -0.55 8.50 7.17 1x5cA15 CYS 37 HA 0.22 0.11 0.52 -0.75 4.58 4.68 1x5cA15 CYS 37 HB2 -0.39 0.03 0.04 -0.04 2.97 2.61 1x5cA15 CYS 37 HB3 -0.23 -0.02 0.14 -0.04 2.97 2.81 1x5cA15 GLY 38 H 0.13 0.19 0.21 -0.55 8.43 8.40 1x5cA15 GLY 38 HA2 0.06 0.17 0.46 -0.51 4.01 4.19 1x5cA15 GLY 38 HA3 0.08 0.09 0.40 -0.51 4.01 4.07 1x5cA15 HIS 39 H 0.16 0.18 0.11 -0.55 8.41 8.31 1x5cA15 HIS 39 HA 0.01 0.09 0.34 -0.75 4.63 4.31 1x5cA15 HIS 39 HB2 0.03 0.02 0.19 -0.04 3.26 3.47 1x5cA15 HIS 39 HB3 0.02 0.04 0.04 -0.04 3.20 3.26 1x5cA15 HIS 39 HD2 0.02 -0.03 0.09 -0.04 6.97 7.01 1x5cA15 HIS 39 HE1 0.04 0.06 0.01 -0.04 7.75 7.82 1x5cA15 CYS 40 H 0.03 -0.01 -1.12 -0.55 8.50 6.85 1x5cA15 CYS 40 HA -0.13 0.03 0.46 -0.75 4.58 4.19 1x5cA15 CYS 40 HB2 -0.10 -0.20 0.12 -0.04 2.97 2.75 1x5cA15 CYS 40 HB3 -0.10 0.33 0.08 -0.04 2.97 3.24 1x5cA15 LYS 41 H -0.04 0.53 0.11 -0.55 8.42 8.46 1x5cA15 LYS 41 HA -0.09 0.00 0.37 -0.75 4.32 3.84 1x5cA15 LYS 41 HB2 -0.00 0.14 0.16 -0.04 1.87 2.13 1x5cA15 LYS 41 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1x5cA15 LYS 41 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.42 1x5cA15 LYS 41 HG3 -0.04 0.07 0.08 -0.04 1.46 1.53 1x5cA15 LYS 41 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 1x5cA15 LYS 41 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1x5cA15 LYS 41 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x5cA15 LYS 41 HE3 0.02 0.06 -0.15 -0.04 2.99 2.88 1x5cA15 GLN 42 H -0.04 0.21 -0.93 -0.55 8.47 7.17 1x5cA15 GLN 42 HA -0.01 0.12 0.72 -0.75 4.36 4.43 1x5cA15 GLN 42 HB2 -0.01 0.20 0.10 -0.04 2.15 2.40 1x5cA15 GLN 42 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 1x5cA15 GLN 42 HG2 0.03 -0.03 -0.15 -0.04 2.40 2.21 1x5cA15 GLN 42 HG3 0.09 -0.02 -0.03 -0.04 2.39 2.39 1x5cA15 GLN 42 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 1x5cA15 GLN 42 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1x5cA15 LEU 43 H -0.11 0.42 0.09 -0.55 8.37 8.22 1x5cA15 LEU 43 HA -0.01 0.02 0.60 -0.75 4.35 4.20 1x5cA15 LEU 43 HB2 -0.20 0.10 0.16 -0.04 1.64 1.66 1x5cA15 LEU 43 HB3 -0.19 0.01 0.07 -0.04 1.64 1.49 1x5cA15 LEU 43 HG -0.07 -0.08 0.01 -0.04 1.64 1.46 1x5cA15 LEU 43 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 1x5cA15 LEU 43 HD23 -0.35 -0.00 -0.11 -0.04 0.89 0.38 1x5cA15 ALA 44 H -0.11 0.40 -0.28 -0.55 8.40 7.86 1x5cA15 ALA 44 HA -0.15 0.00 0.31 -0.75 4.34 3.74 1x5cA15 ALA 44 HB3 -0.14 0.04 0.01 -0.04 1.41 1.28 1x5cA15 PRO 45 HA -0.00 0.09 0.42 -0.51 4.44 4.44 1x5cA15 PRO 45 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 1x5cA15 PRO 45 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1x5cA15 PRO 45 HG2 0.01 0.11 0.13 -0.04 2.03 2.24 1x5cA15 PRO 45 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 1x5cA15 PRO 45 HD2 -0.03 0.01 -0.66 -0.04 3.68 2.95 1x5cA15 PRO 45 HD3 -0.04 0.22 0.07 -0.04 3.65 3.86 1x5cA15 ILE 46 H 0.05 0.37 -0.14 -0.55 8.25 7.98 1x5cA15 ILE 46 HA 0.09 0.02 0.41 -0.75 4.18 3.94 1x5cA15 ILE 46 HB 0.16 0.09 0.12 -0.04 1.89 2.22 1x5cA15 ILE 46 HG12 0.06 -0.11 0.10 -0.04 1.49 1.49 1x5cA15 ILE 46 HG13 0.05 0.02 0.15 -0.04 1.21 1.38 1x5cA15 ILE 46 HG23 0.26 -0.05 -0.01 -0.04 0.93 1.10 1x5cA15 ILE 46 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1x5cA15 TRP 47 H 0.20 0.74 -0.26 -0.55 7.97 8.10 1x5cA15 TRP 47 HA -0.15 0.01 0.44 -0.75 4.62 4.17 1x5cA15 TRP 47 HB2 -0.19 0.05 0.06 -0.04 3.23 3.11 1x5cA15 TRP 47 HB3 -0.18 0.09 0.03 -0.04 3.23 3.13 1x5cA15 TRP 47 HD1 -0.19 0.01 -0.16 -0.04 7.22 6.84 1x5cA15 TRP 47 HE1 -0.29 0.07 -0.47 -0.04 10.20 9.47 1x5cA15 TRP 47 HE3 -0.67 -0.05 -0.11 -0.04 7.59 6.72 1x5cA15 TRP 47 HZ2 -0.78 0.41 -0.05 -0.04 7.44 6.98 1x5cA15 TRP 47 HZ3 -1.85 -0.08 -0.12 -0.04 7.13 5.04 1x5cA15 TRP 47 HH2 -3.47 0.01 -0.20 -0.04 7.19 3.49 1x5cA15 ASP 48 H 0.06 0.40 -0.25 -0.55 8.40 8.07 1x5cA15 ASP 48 HA -0.12 0.04 0.48 -0.75 4.63 4.28 1x5cA15 ASP 48 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 1x5cA15 ASP 48 HB3 -0.01 0.10 0.23 -0.04 2.70 2.98 1x5cA15 LYS 49 H -0.01 0.46 -0.27 -0.55 8.42 8.05 1x5cA15 LYS 49 HA -0.03 0.08 0.51 -0.75 4.32 4.13 1x5cA15 LYS 49 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1x5cA15 LYS 49 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1x5cA15 LYS 49 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1x5cA15 LYS 49 HG3 -0.00 0.03 0.01 -0.04 1.46 1.46 1x5cA15 LYS 49 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.53 1x5cA15 LYS 49 HD3 0.03 -0.02 -0.30 -0.04 1.68 1.35 1x5cA15 LYS 49 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 1x5cA15 LYS 49 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1x5cA15 LEU 50 H -0.09 0.29 -0.35 -0.55 8.37 7.67 1x5cA15 LEU 50 HA 0.05 0.09 0.59 -0.75 4.35 4.34 1x5cA15 LEU 50 HB2 0.13 -0.05 0.11 -0.04 1.64 1.79 1x5cA15 LEU 50 HB3 -0.25 0.13 0.16 -0.04 1.64 1.64 1x5cA15 LEU 50 HG -0.40 0.05 -0.44 -0.04 1.64 0.81 1x5cA15 LEU 50 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1x5cA15 LEU 50 HD23 -0.61 -0.02 -0.07 -0.04 0.89 0.15 1x5cA15 GLY 51 H -0.33 0.38 -0.22 -0.55 8.43 7.71 1x5cA15 GLY 51 HA2 -0.27 0.00 0.35 -0.51 4.01 3.58 1x5cA15 GLY 51 HA3 -0.30 0.08 0.08 -0.51 4.01 3.36 1x5cA15 GLU 52 H -0.09 0.28 -0.40 -0.55 8.60 7.84 1x5cA15 GLU 52 HA -0.05 0.13 0.46 -0.75 4.29 4.08 1x5cA15 GLU 52 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.06 1x5cA15 GLU 52 HB3 -0.05 0.04 0.12 -0.04 1.99 2.06 1x5cA15 GLU 52 HG2 -0.04 0.12 0.04 -0.04 2.34 2.41 1x5cA15 GLU 52 HG3 -0.04 0.03 -0.28 -0.04 2.34 2.00 1x5cA15 THR 53 H -0.03 0.18 -0.67 -0.55 8.28 7.22 1x5cA15 THR 53 HA -0.13 0.06 0.50 -0.75 4.39 4.07 1x5cA15 THR 53 HB 0.03 0.21 0.15 -0.04 4.32 4.67 1x5cA15 THR 53 HG23 -0.64 -0.03 -0.04 -0.04 1.22 0.47 1x5cA15 TYR 54 H 0.11 0.36 -0.24 -0.55 8.29 7.97 1x5cA15 TYR 54 HA 0.13 0.13 0.89 -0.75 4.56 4.95 1x5cA15 TYR 54 HB2 -0.11 0.00 0.04 -0.04 3.06 2.95 1x5cA15 TYR 54 HB3 -0.12 0.01 0.09 -0.04 2.98 2.91 1x5cA15 TYR 54 HD2 -0.44 0.16 0.02 -0.04 7.15 6.84 1x5cA15 TYR 54 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 1x5cA15 LYS 55 H 0.01 0.17 -0.36 -0.55 8.42 7.69 1x5cA15 LYS 55 HA 0.01 0.11 0.65 -0.75 4.32 4.32 1x5cA15 LYS 55 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 1x5cA15 LYS 55 HB3 -0.03 0.13 0.26 -0.04 1.79 2.11 1x5cA15 LYS 55 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 1x5cA15 LYS 55 HG3 -0.01 -0.04 -0.24 -0.04 1.46 1.14 1x5cA15 LYS 55 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 1x5cA15 LYS 55 HD3 -0.03 -0.10 0.09 -0.04 1.68 1.60 1x5cA15 LYS 55 HE2 -0.03 -0.11 0.02 -0.04 2.99 2.83 1x5cA15 LYS 55 HE3 -0.03 0.23 0.10 -0.04 2.99 3.25 1x5cA15 ASP 56 H 0.03 0.07 -0.18 -0.55 8.40 7.77 1x5cA15 ASP 56 HA 0.02 0.26 0.87 -0.75 4.63 5.03 1x5cA15 ASP 56 HB2 -0.01 -0.04 -0.04 -0.04 2.71 2.58 1x5cA15 ASP 56 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.68 1x5cA15 HIS 57 H 0.16 0.19 -0.48 -0.55 8.41 7.74 1x5cA15 HIS 57 HA 0.02 0.02 0.38 -0.75 4.63 4.31 1x5cA15 HIS 57 HB2 0.14 0.08 0.19 -0.04 3.26 3.64 1x5cA15 HIS 57 HB3 0.10 0.10 0.15 -0.04 3.20 3.51 1x5cA15 HIS 57 HD2 -0.06 0.13 0.10 -0.04 6.97 7.10 1x5cA15 HIS 57 HE1 0.12 0.06 0.06 -0.04 7.75 7.95 1x5cA15 GLU 58 H 0.05 -0.07 0.22 -0.55 8.60 8.25 1x5cA15 GLU 58 HA 0.04 0.29 0.87 -0.75 4.29 4.74 1x5cA15 GLU 58 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 1x5cA15 GLU 58 HB3 -0.04 0.04 0.05 -0.04 1.99 2.00 1x5cA15 GLU 58 HG2 0.16 -0.10 0.13 -0.04 2.34 2.48 1x5cA15 GLU 58 HG3 0.02 0.04 0.04 -0.04 2.34 2.39 1x5cA15 ASN 59 H 0.41 -0.16 0.21 -0.55 8.53 8.45 1x5cA15 ASN 59 HA 0.09 0.35 0.92 -0.75 4.76 5.36 1x5cA15 ASN 59 HB2 0.09 -0.04 0.09 -0.04 2.88 2.99 1x5cA15 ASN 59 HB3 0.11 0.04 -0.05 -0.04 2.79 2.84 1x5cA15 ASN 59 HD21 0.11 0.03 -0.12 -0.04 7.03 7.01 1x5cA15 ASN 59 HD22 0.10 -0.04 -0.32 -0.04 7.74 7.44 1x5cA15 ILE 60 H 0.32 -0.23 0.13 -0.55 8.25 7.93 1x5cA15 ILE 60 HA -0.02 0.37 0.87 -0.75 4.18 4.64 1x5cA15 ILE 60 HB -0.56 -0.06 0.17 -0.04 1.89 1.40 1x5cA15 ILE 60 HG12 -0.10 0.10 -0.09 -0.04 1.49 1.36 1x5cA15 ILE 60 HG13 -0.29 -0.15 0.04 -0.04 1.21 0.77 1x5cA15 ILE 60 HG23 -0.42 -0.00 -0.07 -0.04 0.93 0.40 1x5cA15 ILE 60 HD13 -0.35 0.01 -0.07 -0.04 0.88 0.42 1x5cA15 VAL 61 H -0.03 0.62 0.25 -0.55 8.24 8.53 1x5cA15 VAL 61 HA 0.01 0.30 0.87 -0.75 4.13 4.56 1x5cA15 VAL 61 HB -0.01 0.01 -0.13 -0.04 2.12 1.95 1x5cA15 VAL 61 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 1x5cA15 VAL 61 HG23 0.03 0.02 -0.34 -0.04 0.95 0.63 1x5cA15 ILE 62 H -0.08 0.31 0.11 -0.55 8.25 8.04 1x5cA15 ILE 62 HA -0.21 0.10 0.73 -0.75 4.18 4.05 1x5cA15 ILE 62 HB -0.31 0.04 0.15 -0.04 1.89 1.73 1x5cA15 ILE 62 HG12 -0.17 0.03 -0.04 -0.04 1.49 1.27 1x5cA15 ILE 62 HG13 -0.35 -0.00 -0.27 -0.04 1.21 0.55 1x5cA15 ILE 62 HG23 -1.11 -0.01 -0.02 -0.04 0.93 -0.24 1x5cA15 ILE 62 HD13 -0.40 -0.01 -0.08 -0.04 0.88 0.35 1x5cA15 ALA 63 H -0.08 0.63 0.31 -0.55 8.40 8.71 1x5cA15 ALA 63 HA -0.01 0.23 0.75 -0.75 4.34 4.55 1x5cA15 ALA 63 HB3 -0.04 -0.01 -0.19 -0.04 1.41 1.14 1x5cA15 LYS 64 H 0.06 0.81 0.37 -0.55 8.42 9.11 1x5cA15 LYS 64 HA -0.07 0.03 1.09 -0.75 4.32 4.61 1x5cA15 LYS 64 HB2 0.19 -0.01 0.10 -0.04 1.87 2.11 1x5cA15 LYS 64 HB3 0.52 0.01 -0.10 -0.04 1.79 2.19 1x5cA15 LYS 64 HG2 0.13 0.21 -0.01 -0.04 1.46 1.75 1x5cA15 LYS 64 HG3 0.15 -0.08 -0.13 -0.04 1.46 1.36 1x5cA15 LYS 64 HD2 0.15 -0.06 -0.09 -0.04 1.69 1.66 1x5cA15 LYS 64 HD3 0.17 0.01 -0.10 -0.04 1.68 1.72 1x5cA15 LYS 64 HE2 0.06 0.10 -0.10 -0.04 2.99 3.00 1x5cA15 LYS 64 HE3 0.10 -0.06 -0.08 -0.04 2.99 2.92 1x5cA15 MET 65 H -0.37 0.59 0.30 -0.55 8.47 8.44 1x5cA15 MET 65 HA -0.20 0.24 0.80 -0.75 4.52 4.61 1x5cA15 MET 65 HB2 -0.27 -0.01 -0.31 -0.04 2.15 1.51 1x5cA15 MET 65 HB3 -0.56 -0.03 -0.14 -0.04 2.03 1.26 1x5cA15 MET 65 HG2 -0.19 0.01 -0.30 -0.04 2.63 2.10 1x5cA15 MET 65 HG3 -0.13 0.34 -0.13 -0.04 2.56 2.60 1x5cA15 MET 65 HE3 -0.29 -0.01 -0.33 -0.04 2.10 1.43 1x5cA15 ASP 66 H -0.29 0.25 0.12 -0.55 8.40 7.94 1x5cA15 ASP 66 HA -0.92 0.24 0.87 -0.75 4.63 4.07 1x5cA15 ASP 66 HB2 -0.22 -0.13 0.25 -0.04 2.71 2.57 1x5cA15 ASP 66 HB3 -0.40 0.04 0.12 -0.04 2.70 2.41 1x5cA15 SER 67 H -0.35 0.38 0.27 -0.55 8.46 8.22 1x5cA15 SER 67 HA -0.05 0.34 0.46 -0.75 4.49 4.49 1x5cA15 SER 67 HB2 0.19 -0.03 0.13 -0.04 3.95 4.19 1x5cA15 SER 67 HB3 -0.27 0.00 -0.03 -0.04 3.93 3.60 1x5cA15 THR 68 H -0.37 0.05 -0.34 -0.55 8.28 7.06 1x5cA15 THR 68 HA 0.01 0.19 0.55 -0.75 4.39 4.39 1x5cA15 THR 68 HB 0.42 0.05 0.08 -0.04 4.32 4.83 1x5cA15 THR 68 HG23 -0.75 0.01 0.06 -0.04 1.22 0.50 1x5cA15 ALA 69 H -0.14 0.15 -0.23 -0.55 8.40 7.63 1x5cA15 ALA 69 HA -0.01 0.21 0.86 -0.75 4.34 4.65 1x5cA15 ALA 69 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.38 1x5cA15 ASN 70 H -0.09 0.38 -0.03 -0.55 8.53 8.25 1x5cA15 ASN 70 HA -0.02 0.11 0.84 -0.75 4.76 4.93 1x5cA15 ASN 70 HB2 -0.09 0.02 -0.04 -0.04 2.88 2.73 1x5cA15 ASN 70 HB3 -0.04 -0.10 -0.00 -0.04 2.79 2.61 1x5cA15 ASN 70 HD21 -0.13 0.04 0.08 -0.04 7.03 6.98 1x5cA15 ASN 70 HD22 -0.07 0.05 -0.00 -0.04 7.74 7.68 1x5cA15 GLU 71 H -0.01 0.17 0.11 -0.55 8.60 8.32 1x5cA15 GLU 71 HA -0.05 0.22 0.97 -0.75 4.29 4.68 1x5cA15 GLU 71 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 1x5cA15 GLU 71 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 1x5cA15 GLU 71 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1x5cA15 GLU 71 HG3 -0.03 0.06 0.10 -0.04 2.34 2.43 1x5cA15 VAL 72 H -0.06 0.33 0.20 -0.55 8.24 8.16 1x5cA15 VAL 72 HA 0.07 0.16 0.87 -0.75 4.13 4.47 1x5cA15 VAL 72 HB 0.28 -0.12 -0.00 -0.04 2.12 2.23 1x5cA15 VAL 72 HG13 0.10 0.01 -0.29 -0.04 0.97 0.74 1x5cA15 VAL 72 HG23 -0.30 0.01 -0.08 -0.04 0.95 0.54 1x5cA15 GLU 73 H 0.09 0.18 0.15 -0.55 8.60 8.46 1x5cA15 GLU 73 HA 0.03 0.17 0.48 -0.75 4.29 4.22 1x5cA15 GLU 73 HB2 0.04 0.05 0.04 -0.04 2.09 2.18 1x5cA15 GLU 73 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 1x5cA15 GLU 73 HG2 0.08 -0.12 0.12 -0.04 2.34 2.38 1x5cA15 GLU 73 HG3 0.06 0.08 -0.20 -0.04 2.34 2.24 1x5cA15 ALA 74 H 0.18 0.00 -0.09 -0.55 8.40 7.95 1x5cA15 ALA 74 HA 0.13 0.12 0.32 -0.75 4.34 4.15 1x5cA15 ALA 74 HB3 0.39 0.01 0.02 -0.04 1.41 1.79 1x5cA15 VAL 75 H 0.11 0.11 -1.16 -0.55 8.24 6.75 1x5cA15 VAL 75 HA 0.07 0.12 0.57 -0.75 4.13 4.14 1x5cA15 VAL 75 HB 0.02 -0.11 -0.15 -0.04 2.12 1.84 1x5cA15 VAL 75 HG13 -0.49 -0.02 -0.29 -0.04 0.97 0.14 1x5cA15 VAL 75 HG23 0.40 0.03 -0.21 -0.04 0.95 1.13 1x5cA15 LYS 76 H -0.05 0.19 0.03 -0.55 8.42 8.04 1x5cA15 LYS 76 HA -0.22 0.18 0.91 -0.75 4.32 4.43 1x5cA15 LYS 76 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 1x5cA15 LYS 76 HB3 -0.13 -0.01 -0.03 -0.04 1.79 1.58 1x5cA15 LYS 76 HG2 -0.01 0.06 -0.18 -0.04 1.46 1.29 1x5cA15 LYS 76 HG3 0.05 -0.00 -0.01 -0.04 1.46 1.45 1x5cA15 LYS 76 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 1x5cA15 LYS 76 HD3 -0.06 0.05 -0.01 -0.04 1.68 1.62 1x5cA15 LYS 76 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1x5cA15 LYS 76 HE3 0.02 0.09 -0.00 -0.04 2.99 3.06 1x5cA15 VAL 77 H -0.38 0.27 0.11 -0.55 8.24 7.69 1x5cA15 VAL 77 HA -0.36 0.15 0.95 -0.75 4.13 4.12 1x5cA15 VAL 77 HB -0.17 0.01 0.16 -0.04 2.12 2.08 1x5cA15 VAL 77 HG13 -0.52 -0.05 0.02 -0.04 0.97 0.38 1x5cA15 VAL 77 HG23 -0.91 0.00 -0.21 -0.04 0.95 -0.21 1x5cA15 HIS 78 H -0.23 0.23 0.07 -0.55 8.41 7.93 1x5cA15 HIS 78 HA -0.11 0.22 0.83 -0.75 4.63 4.81 1x5cA15 HIS 78 HB2 -0.09 0.01 0.06 -0.04 3.26 3.20 1x5cA15 HIS 78 HB3 -0.06 0.01 0.15 -0.04 3.20 3.26 1x5cA15 HIS 78 HD2 -0.07 0.06 -0.09 -0.04 6.97 6.83 1x5cA15 HIS 78 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 1x5cA15 SER 79 H -0.81 0.19 -0.22 -0.55 8.46 7.07 1x5cA15 SER 79 HA -0.29 0.09 0.40 -0.75 4.49 3.94 1x5cA15 SER 79 HB2 -0.16 -0.07 -0.23 -0.04 3.95 3.44 1x5cA15 SER 79 HB3 -0.12 0.03 -0.03 -0.04 3.93 3.77 1x5cA15 PHE 80 H -0.01 0.28 0.12 -0.55 8.34 8.17 1x5cA15 PHE 80 HA -0.03 0.06 0.21 -0.75 4.62 4.11 1x5cA15 PHE 80 HB2 -0.16 -0.08 -0.10 -0.04 3.15 2.77 1x5cA15 PHE 80 HB3 -0.16 -0.04 0.08 -0.04 3.06 2.90 1x5cA15 PHE 80 HD2 0.04 0.06 -0.13 -0.04 7.28 7.20 1x5cA15 PHE 80 HE2 0.07 -0.00 -0.13 -0.04 7.38 7.27 1x5cA15 PHE 80 HZ -0.02 0.15 -0.13 -0.04 7.32 7.28 1x5cA15 PRO 81 HA 0.11 0.10 0.47 -0.51 4.44 4.62 1x5cA15 PRO 81 HB2 -0.10 0.10 -0.13 -0.04 2.28 2.10 1x5cA15 PRO 81 HB3 -0.07 -0.08 0.05 -0.04 2.02 1.88 1x5cA15 PRO 81 HG2 0.04 0.09 0.01 -0.04 2.03 2.14 1x5cA15 PRO 81 HG3 -0.13 0.04 -0.13 -0.04 2.03 1.78 1x5cA15 PRO 81 HD2 0.23 0.16 0.30 -0.04 3.68 4.33 1x5cA15 PRO 81 HD3 0.12 -0.12 0.12 -0.04 3.65 3.74 1x5cA15 THR 82 H 0.07 0.78 0.32 -0.55 8.28 8.91 1x5cA15 THR 82 HA 0.02 0.18 0.94 -0.75 4.39 4.78 1x5cA15 THR 82 HB 0.10 0.02 0.20 -0.04 4.32 4.60 1x5cA15 THR 82 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.03 1x5cA15 LEU 83 H 0.07 0.26 0.19 -0.55 8.37 8.34 1x5cA15 LEU 83 HA -0.20 0.16 1.08 -0.75 4.35 4.63 1x5cA15 LEU 83 HB2 0.09 -0.01 0.09 -0.04 1.64 1.77 1x5cA15 LEU 83 HB3 -0.04 0.10 0.02 -0.04 1.64 1.67 1x5cA15 LEU 83 HG -0.15 -0.04 -0.27 -0.04 1.64 1.14 1x5cA15 LEU 83 HD13 -0.22 -0.00 -0.12 -0.04 0.93 0.55 1x5cA15 LEU 83 HD23 -1.02 0.05 -0.18 -0.04 0.89 -0.30 1x5cA15 LYS 84 H 0.12 0.51 0.16 -0.55 8.42 8.65 1x5cA15 LYS 84 HA 0.31 0.24 0.99 -0.75 4.32 5.11 1x5cA15 LYS 84 HB2 0.47 -0.05 -0.00 -0.04 1.87 2.24 1x5cA15 LYS 84 HB3 0.52 0.08 -0.06 -0.04 1.79 2.29 1x5cA15 LYS 84 HG2 0.26 0.13 -0.53 -0.04 1.46 1.28 1x5cA15 LYS 84 HG3 0.56 -0.09 -0.33 -0.04 1.46 1.56 1x5cA15 LYS 84 HD2 0.32 -0.02 -0.16 -0.04 1.69 1.79 1x5cA15 LYS 84 HD3 0.27 0.06 -0.15 -0.04 1.68 1.82 1x5cA15 LYS 84 HE2 -0.07 -0.08 -0.19 -0.04 2.99 2.62 1x5cA15 LYS 84 HE3 -0.07 0.03 -0.17 -0.04 2.99 2.75 1x5cA15 PHE 85 H 0.36 0.57 0.23 -0.55 8.34 8.95 1x5cA15 PHE 85 HA 0.04 0.10 0.85 -0.75 4.62 4.86 1x5cA15 PHE 85 HB2 -0.29 -0.06 -0.06 -0.04 3.15 2.69 1x5cA15 PHE 85 HB3 0.25 -0.01 0.04 -0.04 3.06 3.30 1x5cA15 PHE 85 HD2 0.01 -0.05 -0.23 -0.04 7.28 6.97 1x5cA15 PHE 85 HE2 0.02 0.01 -0.23 -0.04 7.38 7.14 1x5cA15 PHE 85 HZ 0.00 0.01 -0.27 -0.04 7.32 7.02 1x5cA15 PHE 86 H -0.53 0.59 0.30 -0.55 8.34 8.15 1x5cA15 PHE 86 HA -0.03 0.21 1.00 -0.75 4.62 5.04 1x5cA15 PHE 86 HB2 -0.20 0.07 0.38 -0.04 3.15 3.35 1x5cA15 PHE 86 HB3 -0.06 0.06 0.11 -0.04 3.06 3.13 1x5cA15 PHE 86 HD2 -0.13 0.08 -0.58 -0.04 7.28 6.61 1x5cA15 PHE 86 HE2 -0.00 -0.12 -0.20 -0.04 7.38 7.02 1x5cA15 PHE 86 HZ 0.25 -0.10 -0.15 -0.04 7.32 7.27 1x5cA15 PRO 87 HA 0.12 0.07 0.35 -0.51 4.44 4.48 1x5cA15 PRO 87 HB2 0.16 -0.04 -0.07 -0.04 2.28 2.29 1x5cA15 PRO 87 HB3 0.36 0.12 0.04 -0.04 2.02 2.49 1x5cA15 PRO 87 HG2 0.14 -0.07 -0.05 -0.04 2.03 2.01 1x5cA15 PRO 87 HG3 0.22 0.03 -0.08 -0.04 2.03 2.16 1x5cA15 PRO 87 HD2 0.22 0.42 0.15 -0.04 3.68 4.42 1x5cA15 PRO 87 HD3 0.35 0.18 0.03 -0.04 3.65 4.17 1x5cA15 ALA 88 H 0.11 0.16 0.03 -0.55 8.40 8.15 1x5cA15 ALA 88 HA 0.05 0.25 0.47 -0.75 4.34 4.35 1x5cA15 ALA 88 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1x5cA15 SER 89 H 0.07 0.89 -0.31 -0.55 8.46 8.56 1x5cA15 SER 89 HA 0.03 0.16 0.97 -0.75 4.49 4.90 1x5cA15 SER 89 HB2 0.06 0.10 -0.04 -0.04 3.95 4.04 1x5cA15 SER 89 HB3 0.02 -0.15 -0.03 -0.04 3.93 3.73 1x5cA15 ALA 90 H 0.00 0.22 0.13 -0.55 8.40 8.21 1x5cA15 ALA 90 HA -0.02 0.16 0.44 -0.75 4.34 4.16 1x5cA15 ALA 90 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1x5cA15 ASP 91 H -0.03 -0.03 -0.82 -0.55 8.40 6.98 1x5cA15 ASP 91 HA -0.10 0.20 0.60 -0.75 4.63 4.58 1x5cA15 ASP 91 HB2 -0.03 -0.01 0.04 -0.04 2.71 2.67 1x5cA15 ASP 91 HB3 -0.05 0.05 0.11 -0.04 2.70 2.77 1x5cA15 ARG 92 H -0.21 0.19 -0.77 -0.55 8.46 7.12 1x5cA15 ARG 92 HA -0.68 0.09 0.23 -0.75 4.34 3.23 1x5cA15 ARG 92 HB2 -2.22 -0.02 0.14 -0.04 1.90 -0.24 1x5cA15 ARG 92 HB3 -0.86 0.01 -0.00 -0.04 1.80 0.90 1x5cA15 ARG 92 HG2 -0.31 -0.01 -0.92 -0.04 1.67 0.40 1x5cA15 ARG 92 HG3 -0.40 0.02 -0.04 -0.04 1.67 1.21 1x5cA15 ARG 92 HD2 -0.35 0.01 -0.07 -0.04 3.22 2.77 1x5cA15 ARG 92 HD3 -0.20 -0.02 -0.10 -0.04 3.22 2.86 1x5cA15 THR 93 H -0.02 -0.08 -0.64 -0.55 8.28 6.99 1x5cA15 THR 93 HA 0.04 0.09 0.51 -0.75 4.39 4.27 1x5cA15 THR 93 HB 0.09 -0.04 -0.02 -0.04 4.32 4.31 1x5cA15 THR 93 HG23 0.10 -0.04 -0.02 -0.04 1.22 1.23 1x5cA15 VAL 94 H 0.14 0.16 0.22 -0.55 8.24 8.20 1x5cA15 VAL 94 HA 0.31 0.26 0.92 -0.75 4.13 4.87 1x5cA15 VAL 94 HB 0.18 -0.04 0.07 -0.04 2.12 2.30 1x5cA15 VAL 94 HG13 0.39 -0.04 -0.23 -0.04 0.97 1.05 1x5cA15 VAL 94 HG23 -0.04 0.04 -0.28 -0.04 0.95 0.63 1x5cA15 ILE 95 H 0.44 0.75 0.29 -0.55 8.25 9.19 1x5cA15 ILE 95 HA 0.23 0.14 1.00 -0.75 4.18 4.79 1x5cA15 ILE 95 HB 0.59 0.01 0.15 -0.04 1.89 2.60 1x5cA15 ILE 95 HG12 0.22 0.00 -0.02 -0.04 1.49 1.65 1x5cA15 ILE 95 HG13 0.36 0.00 -0.16 -0.04 1.21 1.36 1x5cA15 ILE 95 HG23 0.33 -0.02 -0.14 -0.04 0.93 1.06 1x5cA15 ILE 95 HD13 0.26 -0.02 0.04 -0.04 0.88 1.13 1x5cA15 ASP 96 H 0.17 0.17 0.17 -0.55 8.40 8.36 1x5cA15 ASP 96 HA 0.18 0.13 0.67 -0.75 4.63 4.85 1x5cA15 ASP 96 HB2 0.09 0.03 -0.00 -0.04 2.71 2.79 1x5cA15 ASP 96 HB3 0.11 0.03 0.08 -0.04 2.70 2.88 1x5cA15 TYR 97 H 0.20 0.41 0.26 -0.55 8.29 8.60 1x5cA15 TYR 97 HA -0.27 0.12 0.79 -0.75 4.56 4.45 1x5cA15 TYR 97 HB2 -0.24 0.02 -0.12 -0.04 3.06 2.67 1x5cA15 TYR 97 HB3 0.06 0.04 0.12 -0.04 2.98 3.16 1x5cA15 TYR 97 HD2 -0.69 0.07 -0.21 -0.04 7.15 6.28 1x5cA15 TYR 97 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.70 1x5cA15 ASN 98 H -0.32 0.24 -0.01 -0.55 8.53 7.90 1x5cA15 ASN 98 HA 0.03 0.20 0.84 -0.75 4.76 5.07 1x5cA15 ASN 98 HB2 -0.03 0.02 0.05 -0.04 2.88 2.88 1x5cA15 ASN 98 HB3 -0.01 0.02 0.15 -0.04 2.79 2.90 1x5cA15 ASN 98 HD21 0.03 -0.02 -0.47 -0.04 7.03 6.53 1x5cA15 ASN 98 HD22 0.05 0.00 -0.18 -0.04 7.74 7.57 1x5cA15 GLY 99 H -0.26 0.09 -0.16 -0.55 8.43 7.56 1x5cA15 GLY 99 HA2 -0.11 0.32 0.90 -0.51 4.01 4.61 1x5cA15 GLY 99 HA3 -0.27 -0.06 0.34 -0.51 4.01 3.50 1x5cA15 GLU 100 H -0.02 0.15 0.13 -0.55 8.60 8.31 1x5cA15 GLU 100 HA 0.02 0.18 0.41 -0.75 4.29 4.15 1x5cA15 GLU 100 HB2 -0.02 0.04 0.01 -0.04 2.09 2.08 1x5cA15 GLU 100 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1x5cA15 GLU 100 HG2 -0.02 0.04 0.14 -0.04 2.34 2.47 1x5cA15 GLU 100 HG3 -0.09 -0.24 -0.02 -0.04 2.34 1.95 1x5cA15 ARG 101 H 0.14 -0.04 -0.34 -0.55 8.46 7.67 1x5cA15 ARG 101 HA 0.09 -0.00 0.16 -0.75 4.34 3.83 1x5cA15 ARG 101 HB2 0.22 0.08 -0.36 -0.04 1.90 1.80 1x5cA15 ARG 101 HB3 0.11 0.15 0.21 -0.04 1.80 2.23 1x5cA15 ARG 101 HG2 0.31 -0.05 -0.02 -0.04 1.67 1.87 1x5cA15 ARG 101 HG3 0.28 -0.00 -0.07 -0.04 1.67 1.83 1x5cA15 ARG 101 HD2 0.03 0.01 0.02 -0.04 3.22 3.25 1x5cA15 ARG 101 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.07 1x5cA15 THR 102 H -0.55 -0.01 -0.08 -0.55 8.28 7.09 1x5cA15 THR 102 HA -0.17 0.32 0.87 -0.75 4.39 4.66 1x5cA15 THR 102 HB -0.07 0.01 0.07 -0.04 4.32 4.29 1x5cA15 THR 102 HG23 -0.04 0.10 -0.30 -0.04 1.22 0.94 1x5cA15 LEU 103 H -0.01 0.26 0.13 -0.55 8.37 8.20 1x5cA15 LEU 103 HA 0.33 0.15 0.34 -0.75 4.35 4.41 1x5cA15 LEU 103 HB2 0.11 0.08 0.16 -0.04 1.64 1.96 1x5cA15 LEU 103 HB3 0.05 -0.07 0.14 -0.04 1.64 1.72 1x5cA15 LEU 103 HG 0.09 -0.00 -0.32 -0.04 1.64 1.37 1x5cA15 LEU 103 HD13 0.11 0.06 -0.19 -0.04 0.93 0.87 1x5cA15 LEU 103 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1x5cA15 ASP 104 H -0.01 0.08 -0.22 -0.55 8.40 7.71 1x5cA15 ASP 104 HA 0.07 0.17 0.50 -0.75 4.63 4.61 1x5cA15 ASP 104 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1x5cA15 ASP 104 HB3 0.01 0.01 -0.05 -0.04 2.70 2.62 1x5cA15 GLY 105 H -0.11 -0.01 -0.31 -0.55 8.43 7.46 1x5cA15 GLY 105 HA2 0.02 0.11 0.41 -0.51 4.01 4.04 1x5cA15 GLY 105 HA3 -0.09 -0.12 0.31 -0.51 4.01 3.59 1x5cA15 PHE 106 H -0.17 0.66 -0.23 -0.55 8.34 8.04 1x5cA15 PHE 106 HA 0.30 0.00 0.38 -0.75 4.62 4.55 1x5cA15 PHE 106 HB2 0.11 0.18 0.06 -0.04 3.15 3.46 1x5cA15 PHE 106 HB3 0.19 0.02 -0.05 -0.04 3.06 3.18 1x5cA15 PHE 106 HD2 0.00 0.01 -0.14 -0.04 7.28 7.11 1x5cA15 PHE 106 HE2 -0.19 -0.00 -0.26 -0.04 7.38 6.89 1x5cA15 PHE 106 HZ 0.02 0.09 -0.25 -0.04 7.32 7.13 1x5cA15 LYS 107 H 0.23 0.32 -0.21 -0.55 8.42 8.21 1x5cA15 LYS 107 HA 0.16 0.04 0.37 -0.75 4.32 4.12 1x5cA15 LYS 107 HB2 0.15 0.13 0.13 -0.04 1.87 2.25 1x5cA15 LYS 107 HB3 0.24 -0.00 0.05 -0.04 1.79 2.04 1x5cA15 LYS 107 HG2 0.41 -0.02 0.08 -0.04 1.46 1.88 1x5cA15 LYS 107 HG3 0.20 0.14 0.19 -0.04 1.46 1.95 1x5cA15 LYS 107 HD2 0.13 -0.02 0.03 -0.04 1.69 1.79 1x5cA15 LYS 107 HD3 0.19 0.02 0.02 -0.04 1.68 1.87 1x5cA15 LYS 107 HE2 0.15 0.03 -0.01 -0.04 2.99 3.12 1x5cA15 LYS 107 HE3 0.09 -0.08 -0.05 -0.04 2.99 2.91 1x5cA15 LYS 108 H 0.13 0.30 -0.36 -0.55 8.42 7.94 1x5cA15 LYS 108 HA 0.06 0.06 0.39 -0.75 4.32 4.07 1x5cA15 LYS 108 HB2 0.09 0.08 0.12 -0.04 1.87 2.11 1x5cA15 LYS 108 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1x5cA15 LYS 108 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 1x5cA15 LYS 108 HG3 0.07 0.21 0.15 -0.04 1.46 1.85 1x5cA15 LYS 108 HD2 0.03 -0.03 0.02 -0.04 1.69 1.68 1x5cA15 LYS 108 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1x5cA15 LYS 108 HE2 0.03 0.03 -0.09 -0.04 2.99 2.92 1x5cA15 LYS 108 HE3 0.02 -0.13 -0.15 -0.04 2.99 2.69 1x5cA15 PHE 109 H 0.25 0.36 -0.12 -0.55 8.34 8.28 1x5cA15 PHE 109 HA -0.10 0.08 0.41 -0.75 4.62 4.26 1x5cA15 PHE 109 HB2 0.06 -0.03 0.10 -0.04 3.15 3.25 1x5cA15 PHE 109 HB3 0.15 0.08 0.11 -0.04 3.06 3.36 1x5cA15 PHE 109 HD2 -0.32 0.04 -0.18 -0.04 7.28 6.78 1x5cA15 PHE 109 HE2 -0.50 0.04 -0.19 -0.04 7.38 6.69 1x5cA15 PHE 109 HZ -0.13 0.08 -0.26 -0.04 7.32 6.97 1x5cA15 LEU 110 H 0.13 0.66 -0.15 -0.55 8.37 8.46 1x5cA15 LEU 110 HA -0.12 -0.01 0.42 -0.75 4.35 3.88 1x5cA15 LEU 110 HB2 -0.16 0.02 0.15 -0.04 1.64 1.62 1x5cA15 LEU 110 HB3 -0.20 0.00 -0.03 -0.04 1.64 1.37 1x5cA15 LEU 110 HG 0.07 0.10 -0.01 -0.04 1.64 1.77 1x5cA15 LEU 110 HD13 -0.50 -0.03 -0.15 -0.04 0.93 0.21 1x5cA15 LEU 110 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 1x5cA15 GLU 111 H 0.02 0.65 0.08 -0.55 8.60 8.81 1x5cA15 GLU 111 HA 0.06 -0.03 0.32 -0.75 4.29 3.88 1x5cA15 GLU 111 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 1x5cA15 GLU 111 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.95 1x5cA15 GLU 111 HG2 0.17 -0.06 0.08 -0.04 2.34 2.49 1x5cA15 GLU 111 HG3 0.15 0.14 0.08 -0.04 2.34 2.68 1x5cA15 SER 112 H -0.11 0.27 -0.67 -0.55 8.46 7.41 1x5cA15 SER 112 HA -0.08 0.01 0.43 -0.75 4.49 4.09 1x5cA15 SER 112 HB2 -0.34 0.04 0.14 -0.04 3.95 3.75 1x5cA15 SER 112 HB3 -0.20 -0.07 0.02 -0.04 3.93 3.63 1x5cA15 GLY 113 H -0.30 0.31 0.01 -0.55 8.43 7.91 1x5cA15 GLY 113 HA2 -0.05 0.03 0.27 -0.51 4.01 3.75 1x5cA15 GLY 113 HA3 -0.07 0.16 0.87 -0.51 4.01 4.46 1x5cA15 GLY 114 H -0.93 0.36 0.20 -0.55 8.43 7.51 1x5cA15 GLY 114 HA2 -1.78 -0.03 0.20 -0.51 4.01 1.89 1x5cA15 GLY 114 HA3 -0.84 0.11 0.49 -0.51 4.01 3.26 1x5cA15 GLN 115 H -0.88 0.15 -0.07 -0.55 8.47 7.12 1x5cA15 GLN 115 HA -0.22 0.14 0.67 -0.75 4.36 4.20 1x5cA15 GLN 115 HB2 -0.29 -0.02 0.08 -0.04 2.15 1.88 1x5cA15 GLN 115 HB3 -0.16 -0.01 -0.09 -0.04 2.02 1.72 1x5cA15 GLN 115 HG2 -0.15 0.05 -0.24 -0.04 2.40 2.02 1x5cA15 GLN 115 HG3 -0.23 0.01 -0.44 -0.04 2.39 1.68 1x5cA15 GLN 115 HE21 -0.08 -0.02 -0.09 -0.04 6.97 6.74 1x5cA15 GLN 115 HE22 -0.06 -0.02 -0.05 -0.04 7.69 7.52 1x5cA15 SER 116 H -0.08 0.21 0.12 -0.55 8.46 8.17 1x5cA15 SER 116 HA 0.06 0.16 0.88 -0.75 4.49 4.83 1x5cA15 SER 116 HB2 0.11 -0.01 0.05 -0.04 3.95 4.05 1x5cA15 SER 116 HB3 0.27 0.01 -0.06 -0.04 3.93 4.10 1x5cA15 GLY 117 H 0.00 0.16 0.18 -0.55 8.43 8.23 1x5cA15 GLY 117 HA2 -0.01 0.11 0.49 -0.51 4.01 4.10 1x5cA15 GLY 117 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1x5cA15 PRO 118 HA -0.00 0.11 0.44 -0.51 4.44 4.48 1x5cA15 PRO 118 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1x5cA15 PRO 118 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x5cA15 PRO 118 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 1x5cA15 PRO 118 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 1x5cA15 PRO 118 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 1x5cA15 PRO 118 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 1x5cA15 SER 119 H 0.01 0.06 -0.13 -0.55 8.46 7.86 1x5cA15 SER 119 HA 0.01 0.18 0.74 -0.75 4.49 4.66 1x5cA15 SER 119 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1x5cA15 SER 119 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 1x5cA15 SER 120 H 0.02 0.16 0.06 -0.55 8.46 8.15 1x5cA15 SER 120 HA 0.03 0.25 0.85 -0.75 4.49 4.87 1x5cA15 SER 120 HB2 0.03 0.03 0.17 -0.04 3.95 4.15 1x5cA15 SER 120 HB3 0.03 0.06 -0.02 -0.04 3.93 3.96 1x5cA15 GLY 121 H 0.02 0.08 -0.38 -0.55 8.43 7.61 1x5cA15 GLY 121 HA2 0.02 0.14 0.20 -0.51 4.01 3.85 1x5cA15 GLY 121 HA3 0.01 0.10 0.20 -0.51 4.01 3.82