============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -8.316 -5.851 -6.636 -99.200 -91.000 PHE 13 1.000 -0.052 -5.619 -3.355 -99.200 -91.000 TYR 17 0.840 14.920 -0.622 -6.276 -99.200 -91.000 PHE 19 1.000 16.173 -2.728 -10.976 -99.200 -91.000 PHE 24 1.000 9.240 -0.920 -2.567 -99.200 -91.000 TYR 47 0.840 -7.587 4.793 7.100 -99.200 -91.000 HIS 58 0.900 11.513 4.721 5.322 -99.200 -91.000 PHE 73 1.000 -7.551 3.685 -1.112 -99.200 -91.000 PHE 77 1.000 2.107 6.582 -0.565 -99.200 -91.000 PHE 79 1.000 8.386 5.047 0.097 -99.200 -91.000 TYR 80 0.840 13.934 9.276 -4.669 -99.200 -91.000 TYR 84 0.840 16.510 -4.712 -6.896 -99.200 -91.000 HIS 93 0.900 0.512 -5.034 8.571 -99.200 -91.000 PHE 94 1.000 -0.147 -3.421 0.603 -99.200 -91.000 PHE 99 1.000 -12.956 10.188 9.382 -99.200 -91.000 PHE 102 1.000 -17.089 8.870 18.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugkA16 GLY 1 HA2 -0.01 -0.07 0.17 -0.51 4.01 3.60 1ugkA16 GLY 1 HA3 -0.01 -0.03 0.09 -0.51 4.01 3.55 1ugkA16 SER 2 H -0.01 0.10 0.02 -0.55 8.46 8.03 1ugkA16 SER 2 HA -0.01 0.15 0.82 -0.75 4.49 4.70 1ugkA16 SER 2 HB2 -0.01 -0.09 0.15 -0.04 3.95 3.96 1ugkA16 SER 2 HB3 -0.01 0.10 0.16 -0.04 3.93 4.14 1ugkA16 SER 3 H -0.00 0.24 0.05 -0.55 8.46 8.20 1ugkA16 SER 3 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 1ugkA16 SER 3 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 1ugkA16 SER 3 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1ugkA16 GLY 4 H -0.00 0.01 0.10 -0.55 8.43 7.99 1ugkA16 GLY 4 HA2 -0.00 0.23 0.54 -0.51 4.01 4.26 1ugkA16 GLY 4 HA3 -0.00 -0.10 0.35 -0.51 4.01 3.75 1ugkA16 SER 5 H 0.00 -0.06 0.07 -0.55 8.46 7.93 1ugkA16 SER 5 HA 0.00 0.23 0.81 -0.75 4.49 4.78 1ugkA16 SER 5 HB2 0.00 0.13 -0.12 -0.04 3.95 3.92 1ugkA16 SER 5 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 1ugkA16 SER 6 H 0.00 0.01 0.11 -0.55 8.46 8.04 1ugkA16 SER 6 HA 0.00 0.12 0.52 -0.75 4.49 4.38 1ugkA16 SER 6 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1ugkA16 SER 6 HB3 0.00 0.16 0.10 -0.04 3.93 4.15 1ugkA16 GLY 7 H 0.00 0.23 0.19 -0.55 8.43 8.30 1ugkA16 GLY 7 HA2 0.01 0.14 0.84 -0.51 4.01 4.49 1ugkA16 GLY 7 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 1ugkA16 LEU 8 H -0.00 0.32 0.24 -0.55 8.37 8.37 1ugkA16 LEU 8 HA -0.01 0.08 0.69 -0.75 4.35 4.37 1ugkA16 LEU 8 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1ugkA16 LEU 8 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1ugkA16 LEU 8 HG -0.00 -0.21 -0.05 -0.04 1.64 1.33 1ugkA16 LEU 8 HD13 -0.01 -0.04 -0.35 -0.04 0.93 0.49 1ugkA16 LEU 8 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1ugkA16 GLY 9 H -0.02 0.16 0.30 -0.55 8.43 8.32 1ugkA16 GLY 9 HA2 -0.03 0.03 0.62 -0.51 4.01 4.12 1ugkA16 GLY 9 HA3 -0.05 0.21 0.39 -0.51 4.01 4.05 1ugkA16 THR 10 H -0.15 0.69 0.35 -0.55 8.28 8.62 1ugkA16 THR 10 HA -0.07 0.21 1.06 -0.75 4.39 4.84 1ugkA16 THR 10 HB -0.24 -0.01 0.07 -0.04 4.32 4.11 1ugkA16 THR 10 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 1ugkA16 LEU 11 H -0.08 0.47 0.30 -0.55 8.37 8.52 1ugkA16 LEU 11 HA -0.31 0.18 1.00 -0.75 4.35 4.47 1ugkA16 LEU 11 HB2 -0.13 0.03 -0.17 -0.04 1.64 1.32 1ugkA16 LEU 11 HB3 -0.07 0.02 0.03 -0.04 1.64 1.58 1ugkA16 LEU 11 HG -0.42 -0.04 -0.18 -0.04 1.64 0.96 1ugkA16 LEU 11 HD13 -0.75 -0.03 -0.26 -0.04 0.93 -0.14 1ugkA16 LEU 11 HD23 -0.16 -0.03 -0.28 -0.04 0.89 0.38 1ugkA16 PHE 12 H -0.15 0.57 0.28 -0.55 8.34 8.48 1ugkA16 PHE 12 HA 0.13 0.25 1.12 -0.75 4.62 5.37 1ugkA16 PHE 12 HB2 0.02 -0.04 0.22 -0.04 3.15 3.31 1ugkA16 PHE 12 HB3 0.01 -0.00 0.08 -0.04 3.06 3.11 1ugkA16 PHE 12 HD2 0.02 0.03 -0.14 -0.04 7.28 7.14 1ugkA16 PHE 12 HE2 0.00 0.00 -0.10 -0.04 7.38 7.24 1ugkA16 PHE 12 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 1ugkA16 PHE 13 H 0.05 0.70 0.47 -0.55 8.34 9.01 1ugkA16 PHE 13 HA 0.05 -0.14 0.62 -0.75 4.62 4.40 1ugkA16 PHE 13 HB2 0.04 0.20 0.14 -0.04 3.15 3.48 1ugkA16 PHE 13 HB3 -0.20 0.05 -0.22 -0.04 3.06 2.65 1ugkA16 PHE 13 HD2 0.13 -0.05 -0.34 -0.04 7.28 6.98 1ugkA16 PHE 13 HE2 0.24 -0.04 -0.27 -0.04 7.38 7.27 1ugkA16 PHE 13 HZ 0.26 0.01 -0.21 -0.04 7.32 7.34 1ugkA16 SER 14 H 0.20 0.68 0.32 -0.55 8.46 9.11 1ugkA16 SER 14 HA -0.10 0.19 1.04 -0.75 4.49 4.87 1ugkA16 SER 14 HB2 0.01 0.15 -0.13 -0.04 3.95 3.94 1ugkA16 SER 14 HB3 -0.02 -0.10 -0.18 -0.04 3.93 3.59 1ugkA16 LEU 15 H 0.10 0.24 0.25 -0.55 8.37 8.41 1ugkA16 LEU 15 HA 0.23 0.15 0.88 -0.75 4.35 4.85 1ugkA16 LEU 15 HB2 0.25 -0.01 0.11 -0.04 1.64 1.94 1ugkA16 LEU 15 HB3 0.46 -0.03 0.04 -0.04 1.64 2.06 1ugkA16 LEU 15 HG 0.50 -0.01 -0.04 -0.04 1.64 2.04 1ugkA16 LEU 15 HD13 0.49 -0.02 -0.22 -0.04 0.93 1.14 1ugkA16 LEU 15 HD23 0.36 0.01 -0.09 -0.04 0.89 1.13 1ugkA16 GLU 16 H 0.21 0.55 0.34 -0.55 8.60 9.16 1ugkA16 GLU 16 HA 0.24 0.13 0.65 -0.75 4.29 4.55 1ugkA16 GLU 16 HB2 0.09 0.07 -0.09 -0.04 2.09 2.13 1ugkA16 GLU 16 HB3 0.06 -0.00 -0.05 -0.04 1.99 1.95 1ugkA16 GLU 16 HG2 0.05 -0.08 -0.27 -0.04 2.34 2.00 1ugkA16 GLU 16 HG3 0.15 0.08 -0.27 -0.04 2.34 2.26 1ugkA16 TYR 17 H 0.44 0.28 0.16 -0.55 8.29 8.63 1ugkA16 TYR 17 HA 0.34 0.05 1.07 -0.75 4.56 5.26 1ugkA16 TYR 17 HB2 0.42 -0.08 0.05 -0.04 3.06 3.41 1ugkA16 TYR 17 HB3 0.45 0.01 0.08 -0.04 2.98 3.49 1ugkA16 TYR 17 HD2 -0.02 -0.13 -0.18 -0.04 7.15 6.78 1ugkA16 TYR 17 HE2 -0.22 -0.06 -0.17 -0.04 6.85 6.36 1ugkA16 ASN 18 H -0.32 0.39 -0.18 -0.55 8.53 7.87 1ugkA16 ASN 18 HA 0.06 0.15 0.49 -0.75 4.76 4.71 1ugkA16 ASN 18 HB2 -0.12 0.07 -0.11 -0.04 2.88 2.68 1ugkA16 ASN 18 HB3 -0.19 -0.04 0.01 -0.04 2.79 2.54 1ugkA16 ASN 18 HD21 -0.01 0.04 -0.10 -0.04 7.03 6.91 1ugkA16 ASN 18 HD22 0.07 0.05 -0.07 -0.04 7.74 7.74 1ugkA16 PHE 19 H 0.50 0.55 0.05 -0.55 8.34 8.88 1ugkA16 PHE 19 HA 0.23 0.04 0.30 -0.75 4.62 4.44 1ugkA16 PHE 19 HB2 0.05 0.03 0.18 -0.04 3.15 3.38 1ugkA16 PHE 19 HB3 0.02 0.05 -0.04 -0.04 3.06 3.05 1ugkA16 PHE 19 HD2 0.08 0.09 -0.01 -0.04 7.28 7.40 1ugkA16 PHE 19 HE2 -0.12 -0.06 -0.14 -0.04 7.38 7.03 1ugkA16 PHE 19 HZ -0.23 -0.07 -0.00 -0.04 7.32 6.97 1ugkA16 GLU 20 H 0.17 0.10 -0.15 -0.55 8.60 8.17 1ugkA16 GLU 20 HA 0.09 0.08 0.33 -0.75 4.29 4.04 1ugkA16 GLU 20 HB2 0.07 -0.01 0.08 -0.04 2.09 2.19 1ugkA16 GLU 20 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.97 1ugkA16 GLU 20 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 1ugkA16 GLU 20 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 1ugkA16 ARG 21 H 0.06 0.03 -0.33 -0.55 8.46 7.67 1ugkA16 ARG 21 HA 0.06 0.21 0.78 -0.75 4.34 4.63 1ugkA16 ARG 21 HB2 0.18 -0.05 -0.03 -0.04 1.90 1.96 1ugkA16 ARG 21 HB3 0.14 0.01 0.09 -0.04 1.80 2.00 1ugkA16 ARG 21 HG2 0.04 0.05 -0.09 -0.04 1.67 1.64 1ugkA16 ARG 21 HG3 0.06 -0.14 -0.17 -0.04 1.67 1.39 1ugkA16 ARG 21 HD2 0.08 -0.02 -0.06 -0.04 3.22 3.18 1ugkA16 ARG 21 HD3 0.24 -0.02 -0.06 -0.04 3.22 3.34 1ugkA16 LYS 22 H 0.03 0.56 -0.59 -0.55 8.42 7.87 1ugkA16 LYS 22 HA 0.02 -0.11 0.28 -0.75 4.32 3.76 1ugkA16 LYS 22 HB2 0.06 -0.02 -0.20 -0.04 1.87 1.66 1ugkA16 LYS 22 HB3 0.10 -0.02 0.13 -0.04 1.79 1.97 1ugkA16 LYS 22 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1ugkA16 LYS 22 HG3 0.02 0.02 0.02 -0.04 1.46 1.49 1ugkA16 LYS 22 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1ugkA16 LYS 22 HD3 0.13 -0.05 -0.11 -0.04 1.68 1.62 1ugkA16 LYS 22 HE2 -0.17 -0.06 -0.04 -0.04 2.99 2.68 1ugkA16 LYS 22 HE3 -0.07 0.03 0.00 -0.04 2.99 2.90 1ugkA16 ALA 23 H -0.64 0.24 -0.13 -0.55 8.40 7.32 1ugkA16 ALA 23 HA -0.20 0.16 0.95 -0.75 4.34 4.50 1ugkA16 ALA 23 HB3 -0.29 0.03 -0.17 -0.04 1.41 0.95 1ugkA16 PHE 24 H -0.01 0.55 0.40 -0.55 8.34 8.72 1ugkA16 PHE 24 HA -0.03 0.09 1.13 -0.75 4.62 5.05 1ugkA16 PHE 24 HB2 0.23 -0.03 -0.03 -0.04 3.15 3.28 1ugkA16 PHE 24 HB3 0.25 0.03 0.13 -0.04 3.06 3.43 1ugkA16 PHE 24 HD2 0.27 -0.00 -0.04 -0.04 7.28 7.46 1ugkA16 PHE 24 HE2 0.18 -0.03 -0.10 -0.04 7.38 7.39 1ugkA16 PHE 24 HZ 0.19 -0.00 -0.09 -0.04 7.32 7.37 1ugkA16 VAL 25 H -0.06 0.47 0.34 -0.55 8.24 8.44 1ugkA16 VAL 25 HA -0.35 0.44 1.02 -0.75 4.13 4.47 1ugkA16 VAL 25 HB -0.06 0.06 0.12 -0.04 2.12 2.20 1ugkA16 VAL 25 HG13 -0.15 -0.03 -0.23 -0.04 0.97 0.52 1ugkA16 VAL 25 HG23 -0.14 0.00 -0.43 -0.04 0.95 0.34 1ugkA16 VAL 26 H -0.17 0.39 0.15 -0.55 8.24 8.07 1ugkA16 VAL 26 HA -0.03 0.15 0.98 -0.75 4.13 4.49 1ugkA16 VAL 26 HB 0.21 0.01 0.12 -0.04 2.12 2.42 1ugkA16 VAL 26 HG13 0.33 -0.00 -0.20 -0.04 0.97 1.06 1ugkA16 VAL 26 HG23 -0.44 -0.02 -0.21 -0.04 0.95 0.24 1ugkA16 ASN 27 H 0.08 0.47 0.16 -0.55 8.53 8.70 1ugkA16 ASN 27 HA 0.00 0.20 0.71 -0.75 4.76 4.92 1ugkA16 ASN 27 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 1ugkA16 ASN 27 HB3 0.07 0.20 0.25 -0.04 2.79 3.27 1ugkA16 ASN 27 HD21 -0.03 0.22 -0.12 -0.04 7.03 7.05 1ugkA16 ASN 27 HD22 0.01 -0.06 -0.31 -0.04 7.74 7.34 1ugkA16 ILE 28 H 0.08 0.36 0.08 -0.55 8.25 8.22 1ugkA16 ILE 28 HA 0.14 0.09 0.87 -0.75 4.18 4.52 1ugkA16 ILE 28 HB 0.18 -0.07 0.11 -0.04 1.89 2.06 1ugkA16 ILE 28 HG12 0.06 0.00 -0.20 -0.04 1.49 1.31 1ugkA16 ILE 28 HG13 0.28 0.02 -0.41 -0.04 1.21 1.06 1ugkA16 ILE 28 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 1ugkA16 ILE 28 HD13 0.35 -0.01 -0.17 -0.04 0.88 1.00 1ugkA16 LYS 29 H 0.17 0.20 0.27 -0.55 8.42 8.50 1ugkA16 LYS 29 HA 0.09 0.01 0.38 -0.75 4.32 4.04 1ugkA16 LYS 29 HB2 0.13 -0.05 -0.14 -0.04 1.87 1.77 1ugkA16 LYS 29 HB3 0.22 0.13 -0.00 -0.04 1.79 2.10 1ugkA16 LYS 29 HG2 0.14 -0.04 0.05 -0.04 1.46 1.57 1ugkA16 LYS 29 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 1ugkA16 LYS 29 HD2 0.03 0.03 -0.06 -0.04 1.69 1.64 1ugkA16 LYS 29 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 1ugkA16 LYS 29 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.86 1ugkA16 LYS 29 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1ugkA16 GLU 30 H 0.14 0.09 0.17 -0.55 8.60 8.46 1ugkA16 GLU 30 HA -0.23 0.13 1.10 -0.75 4.29 4.54 1ugkA16 GLU 30 HB2 -0.20 0.34 0.14 -0.04 2.09 2.34 1ugkA16 GLU 30 HB3 -0.10 -0.10 0.05 -0.04 1.99 1.80 1ugkA16 GLU 30 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.33 1ugkA16 GLU 30 HG3 0.23 -0.08 -0.16 -0.04 2.34 2.30 1ugkA16 ALA 31 H -0.24 0.63 0.23 -0.55 8.40 8.47 1ugkA16 ALA 31 HA -0.35 0.12 1.04 -0.75 4.34 4.40 1ugkA16 ALA 31 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1ugkA16 ARG 32 H -0.44 0.23 0.14 -0.55 8.46 7.84 1ugkA16 ARG 32 HA -0.07 0.21 1.06 -0.75 4.34 4.79 1ugkA16 ARG 32 HB2 0.01 -0.03 0.04 -0.04 1.90 1.87 1ugkA16 ARG 32 HB3 0.03 0.03 -0.06 -0.04 1.80 1.75 1ugkA16 ARG 32 HG2 -0.00 0.06 0.02 -0.04 1.67 1.70 1ugkA16 ARG 32 HG3 0.10 -0.02 -0.12 -0.04 1.67 1.59 1ugkA16 ARG 32 HD2 0.09 -0.00 -0.04 -0.04 3.22 3.22 1ugkA16 ARG 32 HD3 0.03 -0.00 0.00 -0.04 3.22 3.20 1ugkA16 GLY 33 H -0.03 0.11 0.17 -0.55 8.43 8.13 1ugkA16 GLY 33 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1ugkA16 GLY 33 HA3 -0.03 0.08 0.82 -0.51 4.01 4.38 1ugkA16 LEU 34 H -0.02 0.08 0.11 -0.55 8.37 7.99 1ugkA16 LEU 34 HA -0.02 0.22 0.76 -0.75 4.35 4.56 1ugkA16 LEU 34 HB2 -0.01 0.13 0.23 -0.04 1.64 1.95 1ugkA16 LEU 34 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1ugkA16 LEU 34 HG -0.04 0.09 -0.01 -0.04 1.64 1.64 1ugkA16 LEU 34 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 1ugkA16 LEU 34 HD23 -0.05 -0.03 -0.58 -0.04 0.89 0.19 1ugkA16 PRO 35 HA 0.00 -0.02 0.54 -0.51 4.44 4.45 1ugkA16 PRO 35 HB2 -0.00 0.12 -0.00 -0.04 2.28 2.35 1ugkA16 PRO 35 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 1ugkA16 PRO 35 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1ugkA16 PRO 35 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 1ugkA16 PRO 35 HD2 -0.01 0.02 0.14 -0.04 3.68 3.78 1ugkA16 PRO 35 HD3 -0.02 0.43 0.19 -0.04 3.65 4.21 1ugkA16 ALA 36 H 0.01 0.06 0.13 -0.55 8.40 8.06 1ugkA16 ALA 36 HA 0.02 -0.05 0.18 -0.75 4.34 3.74 1ugkA16 ALA 36 HB3 0.01 0.03 -0.02 -0.04 1.41 1.40 1ugkA16 MET 37 H 0.03 -0.07 0.12 -0.55 8.47 8.01 1ugkA16 MET 37 HA 0.02 0.31 0.90 -0.75 4.52 4.99 1ugkA16 MET 37 HB2 0.04 -0.12 0.10 -0.04 2.15 2.13 1ugkA16 MET 37 HB3 0.04 -0.04 -0.08 -0.04 2.03 1.91 1ugkA16 MET 37 HG2 0.01 0.20 -0.18 -0.04 2.63 2.62 1ugkA16 MET 37 HG3 0.02 -0.06 -0.10 -0.04 2.56 2.37 1ugkA16 MET 37 HE3 -0.01 0.03 -0.20 -0.04 2.10 1.88 1ugkA16 ASP 38 H 0.04 -0.01 0.19 -0.55 8.40 8.07 1ugkA16 ASP 38 HA 0.04 0.30 0.86 -0.75 4.63 5.07 1ugkA16 ASP 38 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 1ugkA16 ASP 38 HB3 0.05 -0.05 0.16 -0.04 2.70 2.81 1ugkA16 GLU 39 H 0.03 0.19 0.06 -0.55 8.60 8.34 1ugkA16 GLU 39 HA 0.02 0.20 0.91 -0.75 4.29 4.67 1ugkA16 GLU 39 HB2 0.02 0.01 0.12 -0.04 2.09 2.19 1ugkA16 GLU 39 HB3 0.02 0.04 0.18 -0.04 1.99 2.18 1ugkA16 GLU 39 HG2 0.02 0.07 -0.49 -0.04 2.34 1.90 1ugkA16 GLU 39 HG3 0.01 0.03 -0.10 -0.04 2.34 2.25 1ugkA16 GLN 40 H 0.03 0.05 -0.23 -0.55 8.47 7.77 1ugkA16 GLN 40 HA 0.02 0.23 0.72 -0.75 4.36 4.58 1ugkA16 GLN 40 HB2 0.04 -0.08 0.14 -0.04 2.15 2.21 1ugkA16 GLN 40 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 1ugkA16 GLN 40 HG2 0.04 0.01 -0.06 -0.04 2.40 2.34 1ugkA16 GLN 40 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 1ugkA16 GLN 40 HE21 0.03 0.00 -0.01 -0.04 6.97 6.96 1ugkA16 GLN 40 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 1ugkA16 SER 41 H 0.02 0.06 -0.01 -0.55 8.46 7.99 1ugkA16 SER 41 HA 0.01 0.31 0.87 -0.75 4.49 4.93 1ugkA16 SER 41 HB2 0.02 -0.07 0.02 -0.04 3.95 3.88 1ugkA16 SER 41 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1ugkA16 MET 42 H 0.02 0.15 -0.27 -0.55 8.47 7.82 1ugkA16 MET 42 HA 0.02 0.07 0.30 -0.75 4.52 4.15 1ugkA16 MET 42 HB2 0.01 0.02 -0.02 -0.04 2.15 2.12 1ugkA16 MET 42 HB3 0.01 0.10 -0.14 -0.04 2.03 1.96 1ugkA16 MET 42 HG2 0.01 -0.00 0.15 -0.04 2.63 2.75 1ugkA16 MET 42 HG3 0.01 -0.01 0.09 -0.04 2.56 2.61 1ugkA16 MET 42 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1ugkA16 THR 43 H 0.02 0.05 -0.16 -0.55 8.28 7.64 1ugkA16 THR 43 HA 0.02 0.15 0.52 -0.75 4.39 4.32 1ugkA16 THR 43 HB 0.01 0.29 -0.20 -0.04 4.32 4.38 1ugkA16 THR 43 HG23 0.02 -0.06 -0.15 -0.04 1.22 0.99 1ugkA16 SER 44 H 0.03 0.27 0.14 -0.55 8.46 8.36 1ugkA16 SER 44 HA 0.07 0.07 0.52 -0.75 4.49 4.39 1ugkA16 SER 44 HB2 0.08 0.03 0.06 -0.04 3.95 4.07 1ugkA16 SER 44 HB3 0.06 -0.09 0.15 -0.04 3.93 4.01 1ugkA16 ASP 45 H 0.14 0.12 0.10 -0.55 8.40 8.21 1ugkA16 ASP 45 HA 0.08 0.38 1.08 -0.75 4.63 5.41 1ugkA16 ASP 45 HB2 0.13 -0.12 0.30 -0.04 2.71 2.98 1ugkA16 ASP 45 HB3 -0.01 0.38 0.12 -0.04 2.70 3.16 1ugkA16 PRO 46 HA 0.03 0.05 0.63 -0.51 4.44 4.64 1ugkA16 PRO 46 HB2 0.06 0.00 -0.01 -0.04 2.28 2.30 1ugkA16 PRO 46 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 1ugkA16 PRO 46 HG2 0.08 0.08 -0.02 -0.04 2.03 2.13 1ugkA16 PRO 46 HG3 0.04 0.01 -0.05 -0.04 2.03 1.99 1ugkA16 PRO 46 HD2 0.10 0.24 0.08 -0.04 3.68 4.05 1ugkA16 PRO 46 HD3 0.07 -0.15 -0.76 -0.04 3.65 2.77 1ugkA16 TYR 47 H -0.23 0.41 0.10 -0.55 8.29 8.02 1ugkA16 TYR 47 HA -0.06 0.02 0.44 -0.75 4.56 4.20 1ugkA16 TYR 47 HB2 -0.19 0.21 0.01 -0.04 3.06 3.05 1ugkA16 TYR 47 HB3 0.01 0.15 -0.27 -0.04 2.98 2.83 1ugkA16 TYR 47 HD2 0.01 0.13 -0.40 -0.04 7.15 6.85 1ugkA16 TYR 47 HE2 0.07 -0.02 -0.29 -0.04 6.85 6.57 1ugkA16 ILE 48 H -0.32 0.13 0.13 -0.55 8.25 7.64 1ugkA16 ILE 48 HA -0.04 0.41 0.85 -0.75 4.18 4.64 1ugkA16 ILE 48 HB -0.07 -0.03 -0.01 -0.04 1.89 1.74 1ugkA16 ILE 48 HG12 -0.01 0.03 -0.22 -0.04 1.49 1.25 1ugkA16 ILE 48 HG13 0.12 -0.05 -0.10 -0.04 1.21 1.14 1ugkA16 ILE 48 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1ugkA16 ILE 48 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1ugkA16 LYS 49 H 0.03 0.33 0.37 -0.55 8.42 8.59 1ugkA16 LYS 49 HA 0.07 0.08 1.09 -0.75 4.32 4.80 1ugkA16 LYS 49 HB2 0.07 -0.05 0.22 -0.04 1.87 2.07 1ugkA16 LYS 49 HB3 0.06 0.07 -0.00 -0.04 1.79 1.88 1ugkA16 LYS 49 HG2 0.14 -0.01 -0.07 -0.04 1.46 1.48 1ugkA16 LYS 49 HG3 0.38 0.03 -0.22 -0.04 1.46 1.62 1ugkA16 LYS 49 HD2 0.26 -0.02 -0.04 -0.04 1.69 1.85 1ugkA16 LYS 49 HD3 0.12 0.00 -0.03 -0.04 1.68 1.73 1ugkA16 LYS 49 HE2 0.08 -0.01 -0.08 -0.04 2.99 2.93 1ugkA16 LYS 49 HE3 0.27 0.00 -0.06 -0.04 2.99 3.16 1ugkA16 MET 50 H 0.01 0.72 0.56 -0.55 8.47 9.20 1ugkA16 MET 50 HA 0.06 0.13 0.83 -0.75 4.52 4.78 1ugkA16 MET 50 HB2 0.15 -0.07 -0.04 -0.04 2.15 2.15 1ugkA16 MET 50 HB3 -0.08 0.01 0.07 -0.04 2.03 2.00 1ugkA16 MET 50 HG2 0.03 -0.03 -0.13 -0.04 2.63 2.47 1ugkA16 MET 50 HG3 0.32 -0.04 -0.13 -0.04 2.56 2.68 1ugkA16 MET 50 HE3 0.12 0.00 -0.18 -0.04 2.10 2.01 1ugkA16 THR 51 H -0.08 0.09 0.26 -0.55 8.28 8.00 1ugkA16 THR 51 HA -0.06 0.31 0.89 -0.75 4.39 4.78 1ugkA16 THR 51 HB 0.04 -0.07 0.13 -0.04 4.32 4.38 1ugkA16 THR 51 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.08 1ugkA16 ILE 52 H -0.07 0.48 0.03 -0.55 8.25 8.14 1ugkA16 ILE 52 HA -0.01 0.03 0.59 -0.75 4.18 4.03 1ugkA16 ILE 52 HB -0.05 0.06 0.16 -0.04 1.89 2.02 1ugkA16 ILE 52 HG12 0.14 -0.06 -0.10 -0.04 1.49 1.42 1ugkA16 ILE 52 HG13 -0.10 0.03 -0.11 -0.04 1.21 0.99 1ugkA16 ILE 52 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 1ugkA16 ILE 52 HD13 -0.31 -0.01 -0.06 -0.04 0.88 0.46 1ugkA16 LEU 53 H -0.05 0.90 0.24 -0.55 8.37 8.91 1ugkA16 LEU 53 HA -0.08 0.05 -0.08 -0.75 4.35 3.49 1ugkA16 LEU 53 HB2 -0.06 0.09 0.03 -0.04 1.64 1.66 1ugkA16 LEU 53 HB3 -0.08 -0.04 -0.02 -0.04 1.64 1.46 1ugkA16 LEU 53 HG -0.14 -0.05 -0.07 -0.04 1.64 1.33 1ugkA16 LEU 53 HD13 -0.14 0.06 -0.01 -0.04 0.93 0.80 1ugkA16 LEU 53 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.64 1ugkA16 PRO 54 HA -0.08 0.04 0.33 -0.51 4.44 4.22 1ugkA16 PRO 54 HB2 -0.06 -0.00 -0.03 -0.04 2.28 2.15 1ugkA16 PRO 54 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 1ugkA16 PRO 54 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.03 1ugkA16 PRO 54 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 1ugkA16 PRO 54 HD2 -0.06 0.05 0.30 -0.04 3.68 3.93 1ugkA16 PRO 54 HD3 -0.05 0.33 0.31 -0.04 3.65 4.20 1ugkA16 GLU 55 H -0.08 0.23 0.01 -0.55 8.60 8.21 1ugkA16 GLU 55 HA -0.09 -0.01 0.41 -0.75 4.29 3.85 1ugkA16 GLU 55 HB2 -0.11 0.09 0.16 -0.04 2.09 2.18 1ugkA16 GLU 55 HB3 -0.20 -0.08 0.14 -0.04 1.99 1.81 1ugkA16 GLU 55 HG2 -0.11 -0.02 0.05 -0.04 2.34 2.21 1ugkA16 GLU 55 HG3 -0.08 -0.00 0.05 -0.04 2.34 2.27 1ugkA16 LYS 56 H -0.09 0.24 0.32 -0.55 8.42 8.35 1ugkA16 LYS 56 HA -0.08 0.02 0.04 -0.75 4.32 3.54 1ugkA16 LYS 56 HB2 -0.06 -0.04 0.02 -0.04 1.87 1.75 1ugkA16 LYS 56 HB3 -0.05 -0.00 0.02 -0.04 1.79 1.71 1ugkA16 LYS 56 HG2 -0.08 0.02 -0.10 -0.04 1.46 1.25 1ugkA16 LYS 56 HG3 -0.08 0.04 0.08 -0.04 1.46 1.46 1ugkA16 LYS 56 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.58 1ugkA16 LYS 56 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.49 1ugkA16 LYS 56 HE2 -0.10 0.01 -0.01 -0.04 2.99 2.85 1ugkA16 LYS 56 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1ugkA16 LYS 57 H -0.15 -0.10 -0.88 -0.55 8.42 6.73 1ugkA16 LYS 57 HA -0.11 0.00 0.25 -0.75 4.32 3.72 1ugkA16 LYS 57 HB2 -0.29 -0.00 0.01 -0.04 1.87 1.55 1ugkA16 LYS 57 HB3 -0.52 -0.01 0.04 -0.04 1.79 1.27 1ugkA16 LYS 57 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.30 1ugkA16 LYS 57 HG3 -0.14 0.00 0.01 -0.04 1.46 1.29 1ugkA16 LYS 57 HD2 -0.06 0.01 -0.06 -0.04 1.69 1.54 1ugkA16 LYS 57 HD3 -0.06 0.01 0.02 -0.04 1.68 1.61 1ugkA16 LYS 57 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1ugkA16 LYS 57 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1ugkA16 HIS 58 H -0.54 0.14 -0.12 -0.55 8.41 7.34 1ugkA16 HIS 58 HA -0.11 0.03 0.41 -0.75 4.63 4.20 1ugkA16 HIS 58 HB2 -0.32 -0.04 0.16 -0.04 3.26 3.02 1ugkA16 HIS 58 HB3 -0.49 0.01 0.03 -0.04 3.20 2.71 1ugkA16 HIS 58 HD2 -0.17 -0.00 -0.00 -0.04 6.97 6.75 1ugkA16 HIS 58 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1ugkA16 LYS 59 H -0.02 0.31 0.55 -0.55 8.42 8.70 1ugkA16 LYS 59 HA -0.07 0.16 1.01 -0.75 4.32 4.67 1ugkA16 LYS 59 HB2 -0.03 0.10 0.23 -0.04 1.87 2.13 1ugkA16 LYS 59 HB3 -0.04 -0.11 0.02 -0.04 1.79 1.62 1ugkA16 LYS 59 HG2 -0.04 -0.01 0.07 -0.04 1.46 1.44 1ugkA16 LYS 59 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1ugkA16 LYS 59 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 1ugkA16 LYS 59 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1ugkA16 LYS 59 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1ugkA16 LYS 59 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1ugkA16 VAL 60 H -0.12 0.89 0.40 -0.55 8.24 8.86 1ugkA16 VAL 60 HA -0.19 0.08 0.72 -0.75 4.13 3.99 1ugkA16 VAL 60 HB -1.26 0.00 0.02 -0.04 2.12 0.84 1ugkA16 VAL 60 HG13 -0.16 -0.01 -0.26 -0.04 0.97 0.49 1ugkA16 VAL 60 HG23 -0.42 0.03 -0.11 -0.04 0.95 0.41 1ugkA16 LYS 61 H -0.13 0.22 0.21 -0.55 8.42 8.17 1ugkA16 LYS 61 HA -0.02 0.08 1.12 -0.75 4.32 4.75 1ugkA16 LYS 61 HB2 -0.02 0.12 0.04 -0.04 1.87 1.96 1ugkA16 LYS 61 HB3 -0.03 -0.02 -0.08 -0.04 1.79 1.62 1ugkA16 LYS 61 HG2 -0.07 -0.07 0.02 -0.04 1.46 1.30 1ugkA16 LYS 61 HG3 -0.14 0.04 -0.29 -0.04 1.46 1.03 1ugkA16 LYS 61 HD2 -0.18 -0.01 -0.08 -0.04 1.69 1.39 1ugkA16 LYS 61 HD3 -0.22 0.03 -0.09 -0.04 1.68 1.36 1ugkA16 LYS 61 HE2 -0.04 0.02 -0.09 -0.04 2.99 2.84 1ugkA16 LYS 61 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 1ugkA16 THR 62 H -0.10 0.56 0.25 -0.55 8.28 8.44 1ugkA16 THR 62 HA 0.09 0.08 0.82 -0.75 4.39 4.62 1ugkA16 THR 62 HB -0.50 0.02 0.06 -0.04 4.32 3.86 1ugkA16 THR 62 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.19 1ugkA16 ARG 63 H 0.04 0.11 0.15 -0.55 8.46 8.21 1ugkA16 ARG 63 HA -0.02 -0.01 0.29 -0.75 4.34 3.85 1ugkA16 ARG 63 HB2 0.06 0.05 -0.07 -0.04 1.90 1.89 1ugkA16 ARG 63 HB3 0.04 0.01 0.12 -0.04 1.80 1.93 1ugkA16 ARG 63 HG2 0.09 0.06 0.09 -0.04 1.67 1.88 1ugkA16 ARG 63 HG3 0.19 -0.15 0.13 -0.04 1.67 1.79 1ugkA16 ARG 63 HD2 0.37 -0.08 -0.02 -0.04 3.22 3.45 1ugkA16 ARG 63 HD3 0.13 0.01 -0.14 -0.04 3.22 3.18 1ugkA16 VAL 64 H -0.07 0.04 0.13 -0.55 8.24 7.79 1ugkA16 VAL 64 HA 0.19 0.17 0.62 -0.75 4.13 4.37 1ugkA16 VAL 64 HB -0.06 -0.03 0.01 -0.04 2.12 2.00 1ugkA16 VAL 64 HG13 -0.14 -0.04 0.09 -0.04 0.97 0.85 1ugkA16 VAL 64 HG23 0.23 0.02 -0.22 -0.04 0.95 0.94 1ugkA16 LEU 65 H 0.31 0.19 0.22 -0.55 8.37 8.54 1ugkA16 LEU 65 HA 0.05 0.01 0.36 -0.75 4.35 4.02 1ugkA16 LEU 65 HB2 0.09 -0.00 0.05 -0.04 1.64 1.73 1ugkA16 LEU 65 HB3 0.03 0.05 0.03 -0.04 1.64 1.71 1ugkA16 LEU 65 HG 0.16 0.09 -0.05 -0.04 1.64 1.80 1ugkA16 LEU 65 HD13 -0.06 0.02 -0.08 -0.04 0.93 0.77 1ugkA16 LEU 65 HD23 0.02 -0.00 0.02 -0.04 0.89 0.88 1ugkA16 ARG 66 H -0.00 0.12 0.15 -0.55 8.46 8.18 1ugkA16 ARG 66 HA -0.03 0.16 0.90 -0.75 4.34 4.62 1ugkA16 ARG 66 HB2 -0.03 0.00 0.07 -0.04 1.90 1.90 1ugkA16 ARG 66 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1ugkA16 ARG 66 HG2 -0.07 0.01 -0.01 -0.04 1.67 1.55 1ugkA16 ARG 66 HG3 -0.11 -0.03 -0.01 -0.04 1.67 1.48 1ugkA16 ARG 66 HD2 -0.19 -0.10 -0.01 -0.04 3.22 2.88 1ugkA16 ARG 66 HD3 -0.11 0.22 -0.64 -0.04 3.22 2.65 1ugkA16 LYS 67 H 0.00 0.05 -0.03 -0.55 8.42 7.89 1ugkA16 LYS 67 HA 0.02 -0.12 0.33 -0.75 4.32 3.79 1ugkA16 LYS 67 HB2 -0.00 -0.01 -0.24 -0.04 1.87 1.58 1ugkA16 LYS 67 HB3 0.00 0.05 0.14 -0.04 1.79 1.94 1ugkA16 LYS 67 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1ugkA16 LYS 67 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 1ugkA16 LYS 67 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 1ugkA16 LYS 67 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1ugkA16 LYS 67 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 1ugkA16 LYS 67 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1ugkA16 THR 68 H 0.02 0.34 0.07 -0.55 8.28 8.16 1ugkA16 THR 68 HA -0.00 -0.03 0.46 -0.75 4.39 4.07 1ugkA16 THR 68 HB -0.01 0.39 -0.12 -0.04 4.32 4.55 1ugkA16 THR 68 HG23 0.01 -0.02 -0.31 -0.04 1.22 0.87 1ugkA16 LEU 69 H -0.00 0.16 0.17 -0.55 8.37 8.15 1ugkA16 LEU 69 HA 0.01 0.13 0.61 -0.75 4.35 4.34 1ugkA16 LEU 69 HB2 -0.00 -0.03 0.19 -0.04 1.64 1.76 1ugkA16 LEU 69 HB3 -0.00 0.03 0.13 -0.04 1.64 1.76 1ugkA16 LEU 69 HG 0.01 0.04 0.12 -0.04 1.64 1.77 1ugkA16 LEU 69 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 1ugkA16 LEU 69 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1ugkA16 ASP 70 H -0.03 0.01 -0.12 -0.55 8.40 7.71 1ugkA16 ASP 70 HA -0.06 0.43 1.12 -0.75 4.63 5.37 1ugkA16 ASP 70 HB2 -0.04 0.03 0.09 -0.04 2.71 2.74 1ugkA16 ASP 70 HB3 -0.03 -0.08 0.07 -0.04 2.70 2.62 1ugkA16 PRO 71 HA -0.17 0.06 0.52 -0.51 4.44 4.34 1ugkA16 PRO 71 HB2 -0.44 -0.01 -0.04 -0.04 2.28 1.75 1ugkA16 PRO 71 HB3 0.01 0.06 0.02 -0.04 2.02 2.06 1ugkA16 PRO 71 HG2 0.09 -0.07 -0.02 -0.04 2.03 1.99 1ugkA16 PRO 71 HG3 0.10 0.16 -0.05 -0.04 2.03 2.19 1ugkA16 PRO 71 HD2 -0.08 0.25 0.19 -0.04 3.68 3.99 1ugkA16 PRO 71 HD3 -0.03 0.19 -0.69 -0.04 3.65 3.08 1ugkA16 ALA 72 H -0.26 0.22 0.11 -0.55 8.40 7.92 1ugkA16 ALA 72 HA -0.42 0.05 0.97 -0.75 4.34 4.19 1ugkA16 ALA 72 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 1ugkA16 PHE 73 H -0.75 0.24 0.10 -0.55 8.34 7.37 1ugkA16 PHE 73 HA 0.01 0.13 0.62 -0.75 4.62 4.62 1ugkA16 PHE 73 HB2 0.03 0.14 0.17 -0.04 3.15 3.45 1ugkA16 PHE 73 HB3 0.04 -0.11 0.09 -0.04 3.06 3.04 1ugkA16 PHE 73 HD2 0.03 0.22 0.00 -0.04 7.28 7.49 1ugkA16 PHE 73 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 1ugkA16 PHE 73 HZ 0.03 0.02 -0.12 -0.04 7.32 7.21 1ugkA16 ASP 74 H 0.12 0.37 0.12 -0.55 8.40 8.45 1ugkA16 ASP 74 HA 0.07 0.03 0.27 -0.75 4.63 4.24 1ugkA16 ASP 74 HB2 0.00 0.11 0.01 -0.04 2.71 2.79 1ugkA16 ASP 74 HB3 0.01 -0.06 0.06 -0.04 2.70 2.67 1ugkA16 GLU 75 H 0.09 0.15 -0.21 -0.55 8.60 8.09 1ugkA16 GLU 75 HA -0.12 0.22 0.66 -0.75 4.29 4.30 1ugkA16 GLU 75 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.99 1ugkA16 GLU 75 HB3 -0.56 -0.07 0.11 -0.04 1.99 1.42 1ugkA16 GLU 75 HG2 -0.03 0.21 0.00 -0.04 2.34 2.48 1ugkA16 GLU 75 HG3 0.07 -0.09 0.05 -0.04 2.34 2.33 1ugkA16 THR 76 H -0.56 0.25 0.13 -0.55 8.28 7.56 1ugkA16 THR 76 HA -0.26 0.13 0.48 -0.75 4.39 3.99 1ugkA16 THR 76 HB -0.18 0.01 -0.10 -0.04 4.32 4.01 1ugkA16 THR 76 HG23 -0.15 -0.01 -0.25 -0.04 1.22 0.76 1ugkA16 PHE 77 H -0.12 0.22 0.05 -0.55 8.34 7.95 1ugkA16 PHE 77 HA -0.29 0.20 1.02 -0.75 4.62 4.80 1ugkA16 PHE 77 HB2 -0.02 -0.06 0.10 -0.04 3.15 3.13 1ugkA16 PHE 77 HB3 -0.26 0.09 -0.03 -0.04 3.06 2.81 1ugkA16 PHE 77 HD2 0.04 0.07 -0.02 -0.04 7.28 7.33 1ugkA16 PHE 77 HE2 0.03 0.01 -0.10 -0.04 7.38 7.27 1ugkA16 PHE 77 HZ 0.00 0.18 -0.12 -0.04 7.32 7.34 1ugkA16 THR 78 H -0.42 0.19 0.17 -0.55 8.28 7.67 1ugkA16 THR 78 HA -0.63 0.38 1.03 -0.75 4.39 4.42 1ugkA16 THR 78 HB -0.29 0.01 0.10 -0.04 4.32 4.09 1ugkA16 THR 78 HG23 -0.74 -0.02 -0.14 -0.04 1.22 0.27 1ugkA16 PHE 79 H -0.41 0.41 0.32 -0.55 8.34 8.10 1ugkA16 PHE 79 HA -0.21 0.17 0.90 -0.75 4.62 4.72 1ugkA16 PHE 79 HB2 -0.03 -0.12 0.14 -0.04 3.15 3.10 1ugkA16 PHE 79 HB3 -0.19 0.05 0.00 -0.04 3.06 2.87 1ugkA16 PHE 79 HD2 -0.07 -0.02 -0.09 -0.04 7.28 7.06 1ugkA16 PHE 79 HE2 -0.06 -0.03 -0.12 -0.04 7.38 7.12 1ugkA16 PHE 79 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.08 1ugkA16 TYR 80 H 0.13 0.22 0.16 -0.55 8.29 8.25 1ugkA16 TYR 80 HA 0.02 0.19 0.99 -0.75 4.56 5.00 1ugkA16 TYR 80 HB2 0.02 -0.01 0.17 -0.04 3.06 3.20 1ugkA16 TYR 80 HB3 0.01 0.12 0.06 -0.04 2.98 3.13 1ugkA16 TYR 80 HD2 -0.01 0.13 0.00 -0.04 7.15 7.23 1ugkA16 TYR 80 HE2 -0.04 0.00 -0.06 -0.04 6.85 6.71 1ugkA16 GLY 81 H 0.12 0.40 0.23 -0.55 8.43 8.65 1ugkA16 GLY 81 HA2 0.10 0.04 0.33 -0.51 4.01 3.97 1ugkA16 GLY 81 HA3 0.11 0.14 0.69 -0.51 4.01 4.44 1ugkA16 ILE 82 H 0.13 0.12 -0.01 -0.55 8.25 7.94 1ugkA16 ILE 82 HA 0.11 0.14 0.41 -0.75 4.18 4.08 1ugkA16 ILE 82 HB 0.27 -0.00 0.06 -0.04 1.89 2.18 1ugkA16 ILE 82 HG12 0.14 0.05 -0.06 -0.04 1.49 1.57 1ugkA16 ILE 82 HG13 0.13 0.01 -0.08 -0.04 1.21 1.23 1ugkA16 ILE 82 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.83 1ugkA16 ILE 82 HD13 0.27 -0.01 -0.02 -0.04 0.88 1.08 1ugkA16 PRO 83 HA 0.12 0.23 0.46 -0.51 4.44 4.75 1ugkA16 PRO 83 HB2 0.04 -0.06 0.17 -0.04 2.28 2.39 1ugkA16 PRO 83 HB3 0.05 0.12 0.14 -0.04 2.02 2.29 1ugkA16 PRO 83 HG2 0.02 -0.06 -0.01 -0.04 2.03 1.94 1ugkA16 PRO 83 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 1ugkA16 PRO 83 HD2 0.05 -0.04 0.10 -0.04 3.68 3.76 1ugkA16 PRO 83 HD3 0.07 0.36 0.28 -0.04 3.65 4.32 1ugkA16 TYR 84 H 0.23 0.10 -1.15 -0.55 8.29 6.91 1ugkA16 TYR 84 HA -0.36 0.03 0.25 -0.75 4.56 3.72 1ugkA16 TYR 84 HB2 -0.42 0.07 -0.30 -0.04 3.06 2.37 1ugkA16 TYR 84 HB3 -0.26 0.27 0.32 -0.04 2.98 3.26 1ugkA16 TYR 84 HD2 -1.31 0.02 -0.03 -0.04 7.15 5.79 1ugkA16 TYR 84 HE2 -0.16 -0.04 -0.03 -0.04 6.85 6.57 1ugkA16 THR 85 H 0.01 1.04 0.10 -0.55 8.28 8.88 1ugkA16 THR 85 HA -0.23 0.07 0.37 -0.75 4.39 3.85 1ugkA16 THR 85 HB -0.05 0.01 0.09 -0.04 4.32 4.33 1ugkA16 THR 85 HG23 0.02 0.03 0.12 -0.04 1.22 1.35 1ugkA16 GLN 86 H -0.06 -0.04 -0.97 -0.55 8.47 6.85 1ugkA16 GLN 86 HA -0.07 0.23 0.58 -0.75 4.36 4.35 1ugkA16 GLN 86 HB2 -0.01 0.02 -0.06 -0.04 2.15 2.06 1ugkA16 GLN 86 HB3 -0.01 -0.04 -0.13 -0.04 2.02 1.80 1ugkA16 GLN 86 HG2 -0.03 0.02 -0.04 -0.04 2.40 2.31 1ugkA16 GLN 86 HG3 -0.03 0.04 0.03 -0.04 2.39 2.39 1ugkA16 GLN 86 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.91 1ugkA16 GLN 86 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1ugkA16 ILE 87 H -0.21 0.78 -0.28 -0.55 8.25 7.98 1ugkA16 ILE 87 HA -0.22 0.02 0.33 -0.75 4.18 3.56 1ugkA16 ILE 87 HB -0.42 0.15 0.11 -0.04 1.89 1.69 1ugkA16 ILE 87 HG12 -0.16 -0.20 0.08 -0.04 1.49 1.17 1ugkA16 ILE 87 HG13 -0.36 -0.03 0.07 -0.04 1.21 0.85 1ugkA16 ILE 87 HG23 -0.34 -0.01 -0.05 -0.04 0.93 0.49 1ugkA16 ILE 87 HD13 -0.28 -0.01 -0.06 -0.04 0.88 0.49 1ugkA16 GLN 88 H -0.20 0.22 -0.35 -0.55 8.47 7.59 1ugkA16 GLN 88 HA -0.11 0.23 0.19 -0.75 4.36 3.92 1ugkA16 GLN 88 HB2 -0.10 0.10 -0.04 -0.04 2.15 2.07 1ugkA16 GLN 88 HB3 -0.08 -0.03 0.08 -0.04 2.02 1.94 1ugkA16 GLN 88 HG2 -0.13 -0.02 0.03 -0.04 2.40 2.24 1ugkA16 GLN 88 HG3 -0.22 -0.07 0.03 -0.04 2.39 2.08 1ugkA16 GLN 88 HE21 -0.37 -0.02 -0.02 -0.04 6.97 6.52 1ugkA16 GLN 88 HE22 -0.19 -0.04 0.03 -0.04 7.69 7.45 1ugkA16 GLU 89 H -0.10 0.35 -1.00 -0.55 8.60 7.31 1ugkA16 GLU 89 HA -0.05 0.16 0.84 -0.75 4.29 4.49 1ugkA16 GLU 89 HB2 -0.06 0.07 0.10 -0.04 2.09 2.16 1ugkA16 GLU 89 HB3 -0.05 -0.06 0.17 -0.04 1.99 2.02 1ugkA16 GLU 89 HG2 -0.05 0.01 -0.24 -0.04 2.34 2.02 1ugkA16 GLU 89 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.19 1ugkA16 LEU 90 H -0.09 0.41 -0.30 -0.55 8.37 7.85 1ugkA16 LEU 90 HA -0.05 0.45 0.99 -0.75 4.35 4.99 1ugkA16 LEU 90 HB2 -0.13 0.01 0.10 -0.04 1.64 1.58 1ugkA16 LEU 90 HB3 -0.05 -0.13 0.09 -0.04 1.64 1.51 1ugkA16 LEU 90 HG -0.09 0.18 -0.17 -0.04 1.64 1.52 1ugkA16 LEU 90 HD13 -0.09 -0.06 -0.12 -0.04 0.93 0.61 1ugkA16 LEU 90 HD23 -0.03 0.05 -0.17 -0.04 0.89 0.70 1ugkA16 ALA 91 H -0.03 0.23 0.05 -0.55 8.40 8.10 1ugkA16 ALA 91 HA -0.02 -0.04 0.53 -0.75 4.34 4.06 1ugkA16 ALA 91 HB3 -0.04 0.03 -0.15 -0.04 1.41 1.21 1ugkA16 LEU 92 H -0.06 0.44 0.21 -0.55 8.37 8.42 1ugkA16 LEU 92 HA -0.15 0.36 0.81 -0.75 4.35 4.61 1ugkA16 LEU 92 HB2 -0.53 -0.01 0.09 -0.04 1.64 1.15 1ugkA16 LEU 92 HB3 -0.51 0.00 -0.04 -0.04 1.64 1.05 1ugkA16 LEU 92 HG 0.14 -0.02 0.03 -0.04 1.64 1.74 1ugkA16 LEU 92 HD13 0.39 -0.01 -0.09 -0.04 0.93 1.19 1ugkA16 LEU 92 HD23 0.25 0.02 -0.15 -0.04 0.89 0.97 1ugkA16 HIS 93 H -0.15 0.43 0.39 -0.55 8.41 8.54 1ugkA16 HIS 93 HA -0.25 0.18 1.08 -0.75 4.63 4.89 1ugkA16 HIS 93 HB2 -0.12 -0.00 0.02 -0.04 3.26 3.12 1ugkA16 HIS 93 HB3 -0.11 -0.03 0.22 -0.04 3.20 3.24 1ugkA16 HIS 93 HD2 -0.04 -0.02 -0.05 -0.04 6.97 6.81 1ugkA16 HIS 93 HE1 -0.02 -0.05 -0.13 -0.04 7.75 7.51 1ugkA16 PHE 94 H -0.34 0.37 0.03 -0.55 8.34 7.85 1ugkA16 PHE 94 HA -0.16 0.31 0.78 -0.75 4.62 4.80 1ugkA16 PHE 94 HB2 -0.20 -0.06 0.04 -0.04 3.15 2.89 1ugkA16 PHE 94 HB3 -0.16 -0.02 -0.11 -0.04 3.06 2.73 1ugkA16 PHE 94 HD2 -0.26 0.04 -0.26 -0.04 7.28 6.76 1ugkA16 PHE 94 HE2 -0.94 0.00 -0.22 -0.04 7.38 6.18 1ugkA16 PHE 94 HZ -0.32 -0.02 -0.21 -0.04 7.32 6.73 1ugkA16 THR 95 H -0.06 0.47 0.34 -0.55 8.28 8.48 1ugkA16 THR 95 HA -0.16 0.13 1.01 -0.75 4.39 4.62 1ugkA16 THR 95 HB -0.03 -0.04 0.22 -0.04 4.32 4.43 1ugkA16 THR 95 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1ugkA16 ILE 96 H -0.08 0.61 0.26 -0.55 8.25 8.50 1ugkA16 ILE 96 HA -0.10 0.12 0.67 -0.75 4.18 4.11 1ugkA16 ILE 96 HB -0.06 -0.09 0.22 -0.04 1.89 1.92 1ugkA16 ILE 96 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.24 1ugkA16 ILE 96 HG13 -0.04 -0.02 -0.23 -0.04 1.21 0.87 1ugkA16 ILE 96 HG23 -0.06 0.05 -0.08 -0.04 0.93 0.80 1ugkA16 ILE 96 HD13 -0.04 0.00 -0.29 -0.04 0.88 0.51 1ugkA16 LEU 97 H -0.33 0.48 0.22 -0.55 8.37 8.19 1ugkA16 LEU 97 HA -0.16 0.11 0.86 -0.75 4.35 4.40 1ugkA16 LEU 97 HB2 -0.62 0.09 0.04 -0.04 1.64 1.11 1ugkA16 LEU 97 HB3 -0.17 -0.11 0.01 -0.04 1.64 1.33 1ugkA16 LEU 97 HG -0.08 -0.07 -0.28 -0.04 1.64 1.17 1ugkA16 LEU 97 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1ugkA16 LEU 97 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1ugkA16 SER 98 H -0.19 0.15 0.15 -0.55 8.46 8.03 1ugkA16 SER 98 HA -0.14 0.10 0.69 -0.75 4.49 4.39 1ugkA16 SER 98 HB2 -0.04 0.16 -0.22 -0.04 3.95 3.80 1ugkA16 SER 98 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.78 1ugkA16 PHE 99 H 0.35 0.39 0.10 -0.55 8.34 8.63 1ugkA16 PHE 99 HA 0.25 0.09 0.57 -0.75 4.62 4.77 1ugkA16 PHE 99 HB2 0.19 0.11 0.15 -0.04 3.15 3.57 1ugkA16 PHE 99 HB3 0.12 -0.06 0.29 -0.04 3.06 3.36 1ugkA16 PHE 99 HD2 0.03 -0.03 0.01 -0.04 7.28 7.25 1ugkA16 PHE 99 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 1ugkA16 PHE 99 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 1ugkA16 ASP 100 H -0.13 0.36 0.28 -0.55 8.40 8.35 1ugkA16 ASP 100 HA -0.09 0.13 0.83 -0.75 4.63 4.74 1ugkA16 ASP 100 HB2 -0.00 -0.07 -0.10 -0.04 2.71 2.49 1ugkA16 ASP 100 HB3 -0.02 0.24 -0.13 -0.04 2.70 2.74 1ugkA16 ARG 101 H -0.20 0.19 0.05 -0.55 8.46 7.95 1ugkA16 ARG 101 HA -0.50 0.10 0.44 -0.75 4.34 3.62 1ugkA16 ARG 101 HB2 -0.32 0.02 0.16 -0.04 1.90 1.72 1ugkA16 ARG 101 HB3 -0.16 0.01 0.11 -0.04 1.80 1.72 1ugkA16 ARG 101 HG2 -0.32 -0.02 0.02 -0.04 1.67 1.31 1ugkA16 ARG 101 HG3 -0.77 0.02 0.15 -0.04 1.67 1.03 1ugkA16 ARG 101 HD2 0.00 0.00 0.06 -0.04 3.22 3.25 1ugkA16 ARG 101 HD3 0.05 -0.00 0.03 -0.04 3.22 3.26 1ugkA16 PHE 102 H -0.13 0.74 -0.16 -0.55 8.34 8.24 1ugkA16 PHE 102 HA -0.06 0.10 0.42 -0.75 4.62 4.33 1ugkA16 PHE 102 HB2 -0.06 -0.05 -0.29 -0.04 3.15 2.71 1ugkA16 PHE 102 HB3 -0.04 -0.03 0.16 -0.04 3.06 3.11 1ugkA16 PHE 102 HD2 -0.04 -0.10 -0.12 -0.04 7.28 6.99 1ugkA16 PHE 102 HE2 -0.01 -0.05 0.00 -0.04 7.38 7.28 1ugkA16 PHE 102 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 1ugkA16 SER 103 H -0.08 0.16 0.18 -0.55 8.46 8.18 1ugkA16 SER 103 HA -0.02 0.01 0.45 -0.75 4.49 4.18 1ugkA16 SER 103 HB2 0.03 0.09 0.33 -0.04 3.95 4.36 1ugkA16 SER 103 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1ugkA16 ARG 104 H 0.05 0.67 -0.13 -0.55 8.46 8.50 1ugkA16 ARG 104 HA 0.02 0.03 0.30 -0.75 4.34 3.93 1ugkA16 ARG 104 HB2 0.04 -0.04 -0.09 -0.04 1.90 1.76 1ugkA16 ARG 104 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 1ugkA16 ARG 104 HG2 0.01 -0.02 0.09 -0.04 1.67 1.71 1ugkA16 ARG 104 HG3 0.01 0.10 0.09 -0.04 1.67 1.83 1ugkA16 ARG 104 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 1ugkA16 ARG 104 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1ugkA16 ASP 105 H 0.02 0.19 0.15 -0.55 8.40 8.21 1ugkA16 ASP 105 HA 0.03 0.23 1.00 -0.75 4.63 5.14 1ugkA16 ASP 105 HB2 0.05 -0.04 -0.00 -0.04 2.71 2.68 1ugkA16 ASP 105 HB3 0.07 0.11 -0.03 -0.04 2.70 2.82 1ugkA16 ASP 106 H 0.01 0.28 0.08 -0.55 8.40 8.22 1ugkA16 ASP 106 HA -0.01 0.12 0.63 -0.75 4.63 4.62 1ugkA16 ASP 106 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 1ugkA16 ASP 106 HB3 -0.01 0.09 -0.08 -0.04 2.70 2.66 1ugkA16 ILE 107 H -0.02 0.21 0.17 -0.55 8.25 8.07 1ugkA16 ILE 107 HA -0.06 0.02 0.57 -0.75 4.18 3.95 1ugkA16 ILE 107 HB -0.01 0.01 0.12 -0.04 1.89 1.97 1ugkA16 ILE 107 HG12 -0.02 -0.02 -0.11 -0.04 1.49 1.30 1ugkA16 ILE 107 HG13 -0.01 0.00 -0.14 -0.04 1.21 1.02 1ugkA16 ILE 107 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.60 1ugkA16 ILE 107 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 1ugkA16 ILE 108 H -0.07 0.89 0.53 -0.55 8.25 9.05 1ugkA16 ILE 108 HA -0.02 0.13 0.68 -0.75 4.18 4.21 1ugkA16 ILE 108 HB -0.05 0.13 0.18 -0.04 1.89 2.10 1ugkA16 ILE 108 HG12 -0.02 0.03 -0.09 -0.04 1.49 1.38 1ugkA16 ILE 108 HG13 -0.04 -0.02 -0.26 -0.04 1.21 0.86 1ugkA16 ILE 108 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1ugkA16 ILE 108 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 1ugkA16 GLY 109 H -0.05 0.35 0.30 -0.55 8.43 8.49 1ugkA16 GLY 109 HA2 -0.01 0.15 0.57 -0.51 4.01 4.21 1ugkA16 GLY 109 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1ugkA16 GLU 110 H -0.00 0.27 0.28 -0.55 8.60 8.60 1ugkA16 GLU 110 HA -0.09 0.15 1.15 -0.75 4.29 4.75 1ugkA16 GLU 110 HB2 0.04 -0.06 0.13 -0.04 2.09 2.15 1ugkA16 GLU 110 HB3 0.10 0.06 -0.02 -0.04 1.99 2.08 1ugkA16 GLU 110 HG2 0.00 0.07 -0.21 -0.04 2.34 2.16 1ugkA16 GLU 110 HG3 0.02 -0.02 -0.16 -0.04 2.34 2.14 1ugkA16 VAL 111 H -0.18 0.60 0.27 -0.55 8.24 8.37 1ugkA16 VAL 111 HA 0.03 0.18 0.99 -0.75 4.13 4.57 1ugkA16 VAL 111 HB 0.05 0.20 0.11 -0.04 2.12 2.44 1ugkA16 VAL 111 HG13 0.18 -0.04 -0.20 -0.04 0.97 0.87 1ugkA16 VAL 111 HG23 0.03 0.01 -0.22 -0.04 0.95 0.72 1ugkA16 LEU 112 H 0.06 0.30 0.20 -0.55 8.37 8.38 1ugkA16 LEU 112 HA -0.05 0.22 0.95 -0.75 4.35 4.71 1ugkA16 LEU 112 HB2 0.21 0.02 -0.19 -0.04 1.64 1.64 1ugkA16 LEU 112 HB3 0.07 -0.00 0.00 -0.04 1.64 1.67 1ugkA16 LEU 112 HG 0.01 -0.01 -0.25 -0.04 1.64 1.36 1ugkA16 LEU 112 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 1ugkA16 LEU 112 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 1ugkA16 ILE 113 H -0.10 0.60 0.13 -0.55 8.25 8.32 1ugkA16 ILE 113 HA 0.10 0.24 0.85 -0.75 4.18 4.62 1ugkA16 ILE 113 HB 0.15 -0.01 -0.24 -0.04 1.89 1.75 1ugkA16 ILE 113 HG12 0.63 -0.06 -0.11 -0.04 1.49 1.91 1ugkA16 ILE 113 HG13 0.24 0.06 -0.11 -0.04 1.21 1.37 1ugkA16 ILE 113 HG23 0.09 -0.02 0.06 -0.04 0.93 1.01 1ugkA16 ILE 113 HD13 0.34 0.05 -0.01 -0.04 0.88 1.21 1ugkA16 PRO 114 HA 0.00 0.09 0.69 -0.51 4.44 4.71 1ugkA16 PRO 114 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1ugkA16 PRO 114 HB3 -0.00 0.09 0.08 -0.04 2.02 2.15 1ugkA16 PRO 114 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 1ugkA16 PRO 114 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1ugkA16 PRO 114 HD2 0.07 0.12 0.16 -0.04 3.68 4.00 1ugkA16 PRO 114 HD3 0.04 0.17 -0.12 -0.04 3.65 3.70 1ugkA16 LEU 115 H -0.01 0.36 0.09 -0.55 8.37 8.27 1ugkA16 LEU 115 HA 0.03 0.09 0.57 -0.75 4.35 4.29 1ugkA16 LEU 115 HB2 -0.09 0.31 0.01 -0.04 1.64 1.83 1ugkA16 LEU 115 HB3 -0.04 -0.10 0.08 -0.04 1.64 1.54 1ugkA16 LEU 115 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 1ugkA16 LEU 115 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1ugkA16 LEU 115 HD23 0.19 -0.00 -0.20 -0.04 0.89 0.84 1ugkA16 SER 116 H -0.01 0.07 -0.77 -0.55 8.46 7.20 1ugkA16 SER 116 HA -0.06 0.09 0.58 -0.75 4.49 4.35 1ugkA16 SER 116 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.92 1ugkA16 SER 116 HB3 -0.02 -0.04 0.24 -0.04 3.93 4.07 1ugkA16 GLY 117 H -0.06 0.77 0.05 -0.55 8.43 8.64 1ugkA16 GLY 117 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.75 1ugkA16 GLY 117 HA3 -0.01 0.13 0.56 -0.51 4.01 4.17 1ugkA16 ILE 118 H -0.01 0.06 -0.18 -0.55 8.25 7.57 1ugkA16 ILE 118 HA 0.03 0.05 0.34 -0.75 4.18 3.84 1ugkA16 ILE 118 HB 0.02 0.02 0.13 -0.04 1.89 2.01 1ugkA16 ILE 118 HG12 0.06 0.06 -0.02 -0.04 1.49 1.55 1ugkA16 ILE 118 HG13 0.11 0.01 -0.07 -0.04 1.21 1.21 1ugkA16 ILE 118 HG23 0.11 -0.04 -0.17 -0.04 0.93 0.79 1ugkA16 ILE 118 HD13 0.10 -0.00 -0.04 -0.04 0.88 0.89 1ugkA16 GLU 119 H 0.06 0.19 0.12 -0.55 8.60 8.42 1ugkA16 GLU 119 HA 0.07 0.16 0.95 -0.75 4.29 4.72 1ugkA16 GLU 119 HB2 0.05 0.05 0.16 -0.04 2.09 2.30 1ugkA16 GLU 119 HB3 0.09 -0.14 0.10 -0.04 1.99 2.00 1ugkA16 GLU 119 HG2 0.05 -0.06 0.06 -0.04 2.34 2.35 1ugkA16 GLU 119 HG3 0.00 0.31 -0.30 -0.04 2.34 2.31 1ugkA16 LEU 120 H 0.28 0.21 0.05 -0.55 8.37 8.36 1ugkA16 LEU 120 HA 0.17 0.31 0.83 -0.75 4.35 4.90 1ugkA16 LEU 120 HB2 0.48 -0.04 0.09 -0.04 1.64 2.12 1ugkA16 LEU 120 HB3 0.30 0.09 0.19 -0.04 1.64 2.18 1ugkA16 LEU 120 HG 0.39 -0.08 -0.25 -0.04 1.64 1.66 1ugkA16 LEU 120 HD13 0.18 0.00 -0.29 -0.04 0.93 0.79 1ugkA16 LEU 120 HD23 0.23 -0.00 -0.14 -0.04 0.89 0.93 1ugkA16 SER 121 H 0.26 0.01 -0.33 -0.55 8.46 7.86 1ugkA16 SER 121 HA -0.43 0.06 0.36 -0.75 4.49 3.73 1ugkA16 SER 121 HB2 0.33 -0.02 0.09 -0.04 3.95 4.31 1ugkA16 SER 121 HB3 0.06 -0.03 0.07 -0.04 3.93 3.98 1ugkA16 GLU 122 H 0.01 0.07 -0.13 -0.55 8.60 8.01 1ugkA16 GLU 122 HA -0.06 0.04 0.34 -0.75 4.29 3.84 1ugkA16 GLU 122 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 1ugkA16 GLU 122 HB3 -0.01 0.04 -0.10 -0.04 1.99 1.88 1ugkA16 GLU 122 HG2 -0.02 0.01 0.05 -0.04 2.34 2.33 1ugkA16 GLU 122 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1ugkA16 GLY 123 H 0.03 0.12 -0.32 -0.55 8.43 7.70 1ugkA16 GLY 123 HA2 0.01 0.11 0.28 -0.51 4.01 3.89 1ugkA16 GLY 123 HA3 0.00 0.02 0.46 -0.51 4.01 3.99 1ugkA16 LYS 124 H 0.03 0.14 0.13 -0.55 8.42 8.17 1ugkA16 LYS 124 HA 0.08 0.33 0.96 -0.75 4.32 4.93 1ugkA16 LYS 124 HB2 0.05 -0.04 0.04 -0.04 1.87 1.87 1ugkA16 LYS 124 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 1ugkA16 LYS 124 HG2 0.03 0.06 -0.32 -0.04 1.46 1.19 1ugkA16 LYS 124 HG3 0.05 0.05 -0.25 -0.04 1.46 1.27 1ugkA16 LYS 124 HD2 0.02 0.00 -0.13 -0.04 1.69 1.55 1ugkA16 LYS 124 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1ugkA16 LYS 124 HE2 -0.00 -0.02 -0.13 -0.04 2.99 2.79 1ugkA16 LYS 124 HE3 -0.00 0.02 -0.30 -0.04 2.99 2.67 1ugkA16 MET 125 H 0.06 0.35 0.31 -0.55 8.47 8.65 1ugkA16 MET 125 HA 0.00 0.18 0.96 -0.75 4.52 4.91 1ugkA16 MET 125 HB2 0.00 0.05 0.07 -0.04 2.15 2.24 1ugkA16 MET 125 HB3 0.04 0.02 0.01 -0.04 2.03 2.05 1ugkA16 MET 125 HG2 0.08 0.01 0.13 -0.04 2.63 2.82 1ugkA16 MET 125 HG3 0.00 -0.05 -0.17 -0.04 2.56 2.30 1ugkA16 MET 125 HE3 0.07 -0.08 -0.02 -0.04 2.10 2.03 1ugkA16 LEU 126 H -0.04 0.14 0.20 -0.55 8.37 8.13 1ugkA16 LEU 126 HA -0.12 0.20 0.91 -0.75 4.35 4.59 1ugkA16 LEU 126 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 1ugkA16 LEU 126 HB3 -0.09 -0.00 0.02 -0.04 1.64 1.53 1ugkA16 LEU 126 HG -0.09 -0.02 -0.02 -0.04 1.64 1.46 1ugkA16 LEU 126 HD13 -0.11 0.05 0.01 -0.04 0.93 0.84 1ugkA16 LEU 126 HD23 -0.04 -0.01 -0.14 -0.04 0.89 0.65 1ugkA16 MET 127 H -0.38 0.85 0.51 -0.55 8.47 8.91 1ugkA16 MET 127 HA -0.16 0.13 0.86 -0.75 4.52 4.60 1ugkA16 MET 127 HB2 -1.26 -0.02 -0.03 -0.04 2.15 0.80 1ugkA16 MET 127 HB3 -0.28 0.03 -0.01 -0.04 2.03 1.73 1ugkA16 MET 127 HG2 -0.11 0.30 -0.33 -0.04 2.63 2.45 1ugkA16 MET 127 HG3 -0.16 -0.07 -0.34 -0.04 2.56 1.96 1ugkA16 MET 127 HE3 0.25 -0.01 -0.11 -0.04 2.10 2.19 1ugkA16 ASN 128 H 0.02 0.25 0.24 -0.55 8.53 8.50 1ugkA16 ASN 128 HA 0.34 0.41 1.17 -0.75 4.76 5.92 1ugkA16 ASN 128 HB2 0.30 -0.00 -0.04 -0.04 2.88 3.09 1ugkA16 ASN 128 HB3 0.36 -0.01 -0.01 -0.04 2.79 3.09 1ugkA16 ASN 128 HD21 -0.06 0.00 -0.09 -0.04 7.03 6.84 1ugkA16 ASN 128 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.64 1ugkA16 ARG 129 H 0.25 0.46 0.35 -0.55 8.46 8.97 1ugkA16 ARG 129 HA 0.16 0.17 0.95 -0.75 4.34 4.86 1ugkA16 ARG 129 HB2 0.23 -0.03 -0.01 -0.04 1.90 2.05 1ugkA16 ARG 129 HB3 0.14 0.11 0.01 -0.04 1.80 2.01 1ugkA16 ARG 129 HG2 0.34 0.05 -0.36 -0.04 1.67 1.66 1ugkA16 ARG 129 HG3 0.29 -0.00 -0.11 -0.04 1.67 1.81 1ugkA16 ARG 129 HD2 0.13 0.03 0.11 -0.04 3.22 3.45 1ugkA16 ARG 129 HD3 0.13 -0.07 0.21 -0.04 3.22 3.46 1ugkA16 GLU 130 H 0.08 0.13 0.19 -0.55 8.60 8.46 1ugkA16 GLU 130 HA 0.04 0.13 0.74 -0.75 4.29 4.44 1ugkA16 GLU 130 HB2 0.03 0.06 0.09 -0.04 2.09 2.24 1ugkA16 GLU 130 HB3 0.05 -0.03 0.11 -0.04 1.99 2.08 1ugkA16 GLU 130 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 1ugkA16 GLU 130 HG3 0.03 0.03 -0.19 -0.04 2.34 2.17 1ugkA16 ILE 131 H 0.00 0.68 0.43 -0.55 8.25 8.81 1ugkA16 ILE 131 HA 0.00 0.15 0.91 -0.75 4.18 4.49 1ugkA16 ILE 131 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 1ugkA16 ILE 131 HG12 -0.03 -0.02 -0.25 -0.04 1.49 1.14 1ugkA16 ILE 131 HG13 -0.02 0.01 -0.50 -0.04 1.21 0.66 1ugkA16 ILE 131 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 1ugkA16 ILE 131 HD13 -0.08 -0.03 -0.61 -0.04 0.88 0.13 1ugkA16 ILE 132 H 0.01 0.23 0.19 -0.55 8.25 8.13 1ugkA16 ILE 132 HA 0.00 0.13 0.85 -0.75 4.18 4.40 1ugkA16 ILE 132 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 1ugkA16 ILE 132 HG12 0.02 0.03 -0.11 -0.04 1.49 1.38 1ugkA16 ILE 132 HG13 0.02 -0.02 -0.17 -0.04 1.21 1.00 1ugkA16 ILE 132 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1ugkA16 ILE 132 HD13 0.02 0.03 -0.40 -0.04 0.88 0.48 1ugkA16 SER 133 H 0.01 0.17 0.13 -0.55 8.46 8.21 1ugkA16 SER 133 HA 0.00 0.18 0.80 -0.75 4.49 4.72 1ugkA16 SER 133 HB2 0.00 -0.00 0.12 -0.04 3.95 4.03 1ugkA16 SER 133 HB3 0.00 -0.01 0.26 -0.04 3.93 4.13 1ugkA16 GLY 134 H 0.01 0.16 0.06 -0.55 8.43 8.12 1ugkA16 GLY 134 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 1ugkA16 GLY 134 HA3 0.02 0.08 0.28 -0.51 4.01 3.87 1ugkA16 PRO 135 HA 0.02 0.11 0.46 -0.51 4.44 4.52 1ugkA16 PRO 135 HB2 0.02 -0.00 0.15 -0.04 2.28 2.40 1ugkA16 PRO 135 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 1ugkA16 PRO 135 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1ugkA16 PRO 135 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1ugkA16 PRO 135 HD2 0.02 0.11 0.11 -0.04 3.68 3.88 1ugkA16 PRO 135 HD3 0.04 0.09 0.14 -0.04 3.65 3.88 1ugkA16 SER 136 H 0.01 0.42 0.16 -0.55 8.46 8.50 1ugkA16 SER 136 HA 0.01 0.01 0.45 -0.75 4.49 4.21 1ugkA16 SER 136 HB2 0.01 0.12 0.17 -0.04 3.95 4.21 1ugkA16 SER 136 HB3 0.01 -0.01 0.22 -0.04 3.93 4.10 1ugkA16 SER 137 H 0.01 0.30 0.28 -0.55 8.46 8.50 1ugkA16 SER 137 HA 0.01 0.01 0.23 -0.75 4.49 3.99 1ugkA16 SER 137 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1ugkA16 SER 137 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.86 1ugkA16 GLY 138 H 0.01 0.03 0.07 -0.55 8.43 7.99 1ugkA16 GLY 138 HA2 0.00 0.01 0.18 -0.51 4.01 3.69 1ugkA16 GLY 138 HA3 0.00 0.24 0.62 -0.51 4.01 4.36