============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 11 1.000 -3.954 -3.702 32.709 -99.200 -91.000 HIS 17 0.900 -11.656 -6.254 19.129 -99.200 -91.000 TYR 25 0.840 -14.768 -15.370 26.689 -99.200 -91.000 TYR 36 0.840 -17.480 -0.391 30.315 -99.200 -91.000 TYR 43 0.840 -11.506 1.093 39.799 -99.200 -91.000 HIS 68 0.900 4.446 -6.171 51.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mgqC1 LYS 15 HA 0.01 -0.10 0.23 -0.75 4.32 3.70 3mgqC1 LYS 15 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 3mgqC1 LYS 15 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 3mgqC1 LYS 15 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 3mgqC1 LYS 15 HG3 0.01 0.05 -0.25 -0.04 1.46 1.23 3mgqC1 LYS 15 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 3mgqC1 LYS 15 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 3mgqC1 LYS 15 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 3mgqC1 LYS 15 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 3mgqC1 THR 16 H 0.01 0.08 0.11 -0.55 8.28 7.93 3mgqC1 THR 16 HA 0.02 0.11 0.35 -0.75 4.39 4.12 3mgqC1 THR 16 HB 0.02 -0.16 0.18 -0.04 4.32 4.31 3mgqC1 THR 16 HG23 0.01 0.06 0.10 -0.04 1.22 1.35 3mgqC1 ARG 17 H 0.03 0.12 0.21 -0.55 8.46 8.26 3mgqC1 ARG 17 HA 0.02 0.22 0.52 -0.75 4.34 4.34 3mgqC1 ARG 17 HB2 0.04 -0.16 0.08 -0.04 1.90 1.82 3mgqC1 ARG 17 HB3 0.03 0.07 0.03 -0.04 1.80 1.89 3mgqC1 ARG 17 HG2 0.03 0.12 0.04 -0.04 1.67 1.81 3mgqC1 ARG 17 HG3 0.04 -0.01 0.08 -0.04 1.67 1.73 3mgqC1 ARG 17 HD2 0.04 0.02 -0.00 -0.04 3.22 3.24 3mgqC1 ARG 17 HD3 0.05 0.05 0.01 -0.04 3.22 3.29 3mgqC1 SER 18 H 0.03 -0.01 -0.06 -0.55 8.46 7.88 3mgqC1 SER 18 HA 0.03 0.14 0.59 -0.75 4.49 4.50 3mgqC1 SER 18 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 3mgqC1 SER 18 HB3 0.05 0.43 -0.06 -0.04 3.93 4.31 3mgqC1 SER 19 H 0.02 0.04 -0.13 -0.55 8.46 7.85 3mgqC1 SER 19 HA 0.02 0.08 0.34 -0.75 4.49 4.18 3mgqC1 SER 19 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 3mgqC1 SER 19 HB3 0.01 -0.05 0.11 -0.04 3.93 3.96 3mgqC1 ARG 20 H 0.01 0.36 -0.33 -0.55 8.46 7.95 3mgqC1 ARG 20 HA 0.01 0.06 0.44 -0.75 4.34 4.10 3mgqC1 ARG 20 HB2 0.01 0.14 0.05 -0.04 1.90 2.06 3mgqC1 ARG 20 HB3 0.01 0.01 0.09 -0.04 1.80 1.86 3mgqC1 ARG 20 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3mgqC1 ARG 20 HG3 0.01 0.00 0.09 -0.04 1.67 1.72 3mgqC1 ARG 20 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3mgqC1 ARG 20 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 3mgqC1 ALA 21 H 0.01 0.32 -0.42 -0.55 8.40 7.77 3mgqC1 ALA 21 HA -0.01 0.13 0.80 -0.75 4.34 4.51 3mgqC1 ALA 21 HB3 -0.00 -0.04 0.10 -0.04 1.41 1.43 3mgqC1 GLY 22 H 0.01 0.28 -0.02 -0.55 8.43 8.15 3mgqC1 GLY 22 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 3mgqC1 GLY 22 HA3 -0.00 0.09 0.49 -0.51 4.01 4.08 3mgqC1 LEU 23 H 0.02 0.41 0.02 -0.55 8.37 8.28 3mgqC1 LEU 23 HA 0.03 0.18 0.85 -0.75 4.35 4.66 3mgqC1 LEU 23 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 3mgqC1 LEU 23 HB3 0.08 -0.10 -0.07 -0.04 1.64 1.51 3mgqC1 LEU 23 HG 0.00 0.11 -0.57 -0.04 1.64 1.14 3mgqC1 LEU 23 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.77 3mgqC1 LEU 23 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.78 3mgqC1 GLN 24 H 0.09 0.16 0.14 -0.55 8.47 8.32 3mgqC1 GLN 24 HA 0.07 0.12 0.65 -0.75 4.36 4.44 3mgqC1 GLN 24 HB2 0.20 -0.01 0.09 -0.04 2.15 2.39 3mgqC1 GLN 24 HB3 0.12 0.01 0.03 -0.04 2.02 2.15 3mgqC1 GLN 24 HG2 0.06 0.02 0.01 -0.04 2.40 2.45 3mgqC1 GLN 24 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 3mgqC1 GLN 24 HE21 0.03 0.00 -0.12 -0.04 6.97 6.84 3mgqC1 GLN 24 HE22 0.03 0.02 -0.24 -0.04 7.69 7.46 3mgqC1 PHE 25 H 0.30 0.02 -0.01 -0.55 8.34 8.09 3mgqC1 PHE 25 HA 0.01 0.16 0.46 -0.75 4.62 4.49 3mgqC1 PHE 25 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 3mgqC1 PHE 25 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.98 3mgqC1 PHE 25 HD2 0.01 -0.07 -0.06 -0.04 7.28 7.12 3mgqC1 PHE 25 HE2 0.01 0.01 -0.05 -0.04 7.38 7.30 3mgqC1 PHE 25 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 3mgqC1 PRO 26 HA 0.03 0.04 0.35 -0.51 4.44 4.35 3mgqC1 PRO 26 HB2 0.00 -0.25 0.13 -0.04 2.28 2.12 3mgqC1 PRO 26 HB3 -0.03 0.14 0.13 -0.04 2.02 2.21 3mgqC1 PRO 26 HG2 -0.03 -0.04 0.15 -0.04 2.03 2.07 3mgqC1 PRO 26 HG3 -0.11 0.12 0.11 -0.04 2.03 2.11 3mgqC1 PRO 26 HD2 -0.11 0.11 0.13 -0.04 3.68 3.77 3mgqC1 PRO 26 HD3 -0.32 0.21 0.22 -0.04 3.65 3.72 3mgqC1 VAL 27 H 0.05 0.16 0.23 -0.55 8.24 8.13 3mgqC1 VAL 27 HA 0.06 0.17 0.29 -0.75 4.13 3.90 3mgqC1 VAL 27 HB 0.04 -0.18 -0.04 -0.04 2.12 1.90 3mgqC1 VAL 27 HG13 0.02 0.02 -0.20 -0.04 0.97 0.78 3mgqC1 VAL 27 HG23 0.04 0.09 -0.08 -0.04 0.95 0.96 3mgqC1 GLY 28 H 0.05 0.03 -0.11 -0.55 8.43 7.85 3mgqC1 GLY 28 HA2 0.09 0.14 0.40 -0.51 4.01 4.13 3mgqC1 GLY 28 HA3 0.05 0.07 0.29 -0.51 4.01 3.91 3mgqC1 ARG 29 H 0.03 0.05 -0.19 -0.55 8.46 7.81 3mgqC1 ARG 29 HA 0.03 0.09 0.43 -0.75 4.34 4.14 3mgqC1 ARG 29 HB2 0.00 -0.00 0.10 -0.04 1.90 1.97 3mgqC1 ARG 29 HB3 0.01 0.09 0.12 -0.04 1.80 1.98 3mgqC1 ARG 29 HG2 0.02 0.02 -0.22 -0.04 1.67 1.45 3mgqC1 ARG 29 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 3mgqC1 ARG 29 HD2 -0.04 0.01 0.01 -0.04 3.22 3.17 3mgqC1 ARG 29 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.19 3mgqC1 VAL 30 H 0.07 0.44 -0.20 -0.55 8.24 8.00 3mgqC1 VAL 30 HA 0.07 0.05 0.42 -0.75 4.13 3.92 3mgqC1 VAL 30 HB 0.07 0.07 0.09 -0.04 2.12 2.31 3mgqC1 VAL 30 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.89 3mgqC1 VAL 30 HG23 0.10 0.03 -0.02 -0.04 0.95 1.02 3mgqC1 HIS 31 H 0.15 0.54 -0.16 -0.55 8.41 8.40 3mgqC1 HIS 31 HA 0.04 0.01 0.41 -0.75 4.63 4.34 3mgqC1 HIS 31 HB2 0.03 0.07 0.15 -0.04 3.26 3.48 3mgqC1 HIS 31 HB3 0.03 0.06 0.03 -0.04 3.20 3.28 3mgqC1 HIS 31 HD2 0.03 -0.04 0.16 -0.04 6.97 7.08 3mgqC1 HIS 31 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.62 3mgqC1 ARG 32 H 0.10 0.29 -0.50 -0.55 8.46 7.81 3mgqC1 ARG 32 HA 0.01 0.05 0.43 -0.75 4.34 4.07 3mgqC1 ARG 32 HB2 0.04 0.16 0.19 -0.04 1.90 2.24 3mgqC1 ARG 32 HB3 0.04 0.05 0.17 -0.04 1.80 2.02 3mgqC1 ARG 32 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 3mgqC1 ARG 32 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 3mgqC1 ARG 32 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3mgqC1 ARG 32 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.14 3mgqC1 LEU 33 H 0.07 0.69 0.14 -0.55 8.37 8.73 3mgqC1 LEU 33 HA 0.07 -0.00 0.28 -0.75 4.35 3.95 3mgqC1 LEU 33 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 3mgqC1 LEU 33 HB3 0.10 0.00 0.04 -0.04 1.64 1.74 3mgqC1 LEU 33 HG 0.05 0.17 0.09 -0.04 1.64 1.91 3mgqC1 LEU 33 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3mgqC1 LEU 33 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3mgqC1 LEU 34 H 0.13 0.40 -0.57 -0.55 8.37 7.78 3mgqC1 LEU 34 HA 0.28 0.04 0.38 -0.75 4.35 4.30 3mgqC1 LEU 34 HB2 0.17 0.14 0.05 -0.04 1.64 1.96 3mgqC1 LEU 34 HB3 0.14 -0.07 -0.03 -0.04 1.64 1.64 3mgqC1 LEU 34 HG 0.05 0.08 -0.03 -0.04 1.64 1.70 3mgqC1 LEU 34 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.71 3mgqC1 LEU 34 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 3mgqC1 ARG 35 H 0.10 0.47 -0.20 -0.55 8.46 8.28 3mgqC1 ARG 35 HA 0.07 0.05 0.60 -0.75 4.34 4.31 3mgqC1 ARG 35 HB2 0.01 0.10 0.25 -0.04 1.90 2.22 3mgqC1 ARG 35 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 3mgqC1 ARG 35 HG2 0.03 -0.08 0.03 -0.04 1.67 1.61 3mgqC1 ARG 35 HG3 -0.01 0.32 0.16 -0.04 1.67 2.10 3mgqC1 ARG 35 HD2 -0.08 -0.02 0.04 -0.04 3.22 3.12 3mgqC1 ARG 35 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.15 3mgqC1 LYS 36 H 0.04 0.44 0.05 -0.55 8.42 8.40 3mgqC1 LYS 36 HA -0.01 0.03 0.34 -0.75 4.32 3.92 3mgqC1 LYS 36 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 3mgqC1 LYS 36 HB3 0.03 0.06 0.02 -0.04 1.79 1.85 3mgqC1 LYS 36 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 3mgqC1 LYS 36 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3mgqC1 LYS 36 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3mgqC1 LYS 36 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 3mgqC1 LYS 36 HE2 0.03 0.03 -0.05 -0.04 2.99 2.95 3mgqC1 LYS 36 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3mgqC1 GLY 37 H 0.03 0.20 -0.75 -0.55 8.43 7.37 3mgqC1 GLY 37 HA2 -0.20 0.06 0.37 -0.51 4.01 3.73 3mgqC1 GLY 37 HA3 -0.33 0.02 0.20 -0.51 4.01 3.39 3mgqC1 ASN 38 H -0.12 0.41 -0.34 -0.55 8.53 7.93 3mgqC1 ASN 38 HA -0.08 0.04 0.32 -0.75 4.76 4.29 3mgqC1 ASN 38 HB2 -0.19 0.17 -0.01 -0.04 2.88 2.81 3mgqC1 ASN 38 HB3 -0.10 -0.07 0.16 -0.04 2.79 2.74 3mgqC1 ASN 38 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 3mgqC1 ASN 38 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 3mgqC1 TYR 39 H 0.06 0.19 0.01 -0.55 8.29 8.00 3mgqC1 TYR 39 HA 0.01 0.24 0.92 -0.75 4.56 4.97 3mgqC1 TYR 39 HB2 0.01 -0.00 0.04 -0.04 3.06 3.07 3mgqC1 TYR 39 HB3 0.01 -0.05 0.07 -0.04 2.98 2.97 3mgqC1 TYR 39 HD2 0.01 0.12 0.02 -0.04 7.15 7.26 3mgqC1 TYR 39 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 3mgqC1 ALA 40 H 0.09 0.26 0.09 -0.55 8.40 8.29 3mgqC1 ALA 40 HA 0.04 0.10 0.34 -0.75 4.34 4.07 3mgqC1 ALA 40 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 3mgqC1 GLU 41 H 0.02 0.14 0.14 -0.55 8.60 8.36 3mgqC1 GLU 41 HA 0.01 0.11 0.38 -0.75 4.29 4.04 3mgqC1 GLU 41 HB2 0.01 -0.02 0.16 -0.04 2.09 2.21 3mgqC1 GLU 41 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 3mgqC1 GLU 41 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 3mgqC1 GLU 41 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 3mgqC1 ARG 42 H 0.03 0.11 -0.16 -0.55 8.46 7.89 3mgqC1 ARG 42 HA 0.04 0.21 0.85 -0.75 4.34 4.69 3mgqC1 ARG 42 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.80 3mgqC1 ARG 42 HB3 0.03 -0.03 -0.13 -0.04 1.80 1.64 3mgqC1 ARG 42 HG2 0.02 0.00 -0.04 -0.04 1.67 1.62 3mgqC1 ARG 42 HG3 0.02 0.20 -0.31 -0.04 1.67 1.53 3mgqC1 ARG 42 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 3mgqC1 ARG 42 HD3 0.02 -0.06 -0.10 -0.04 3.22 3.03 3mgqC1 VAL 43 H 0.08 0.23 0.06 -0.55 8.24 8.06 3mgqC1 VAL 43 HA 0.07 0.13 0.94 -0.75 4.13 4.52 3mgqC1 VAL 43 HB 0.22 0.01 0.10 -0.04 2.12 2.41 3mgqC1 VAL 43 HG13 0.12 0.03 -0.11 -0.04 0.97 0.97 3mgqC1 VAL 43 HG23 0.11 0.02 -0.32 -0.04 0.95 0.72 3mgqC1 GLY 44 H 0.03 0.15 0.07 -0.55 8.43 8.13 3mgqC1 GLY 44 HA2 0.05 0.08 0.45 -0.51 4.01 4.08 3mgqC1 GLY 44 HA3 0.01 0.00 0.34 -0.51 4.01 3.86 3mgqC1 ALA 45 H 0.02 0.15 0.19 -0.55 8.40 8.22 3mgqC1 ALA 45 HA -0.17 0.16 0.36 -0.75 4.34 3.94 3mgqC1 ALA 45 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3mgqC1 GLY 46 H -0.02 0.03 -0.17 -0.55 8.43 7.72 3mgqC1 GLY 46 HA2 -0.01 0.13 0.58 -0.51 4.01 4.20 3mgqC1 GLY 46 HA3 0.01 0.06 0.27 -0.51 4.01 3.84 3mgqC1 ALA 47 H -0.05 0.12 -0.22 -0.55 8.40 7.71 3mgqC1 ALA 47 HA -0.02 0.01 0.31 -0.75 4.34 3.88 3mgqC1 ALA 47 HB3 -0.05 0.06 0.05 -0.04 1.41 1.42 3mgqC1 PRO 48 HA -0.01 0.06 0.37 -0.51 4.44 4.34 3mgqC1 PRO 48 HB2 -0.05 0.03 -0.08 -0.04 2.28 2.13 3mgqC1 PRO 48 HB3 -0.05 0.02 -0.21 -0.04 2.02 1.75 3mgqC1 PRO 48 HG2 -0.36 0.13 0.01 -0.04 2.03 1.77 3mgqC1 PRO 48 HG3 -1.10 0.05 0.02 -0.04 2.03 0.95 3mgqC1 PRO 48 HD2 -0.23 0.03 -0.57 -0.04 3.68 2.87 3mgqC1 PRO 48 HD3 -0.29 0.21 0.00 -0.04 3.65 3.54 3mgqC1 VAL 49 H -0.03 0.36 -0.34 -0.55 8.24 7.68 3mgqC1 VAL 49 HA 0.01 -0.01 0.39 -0.75 4.13 3.77 3mgqC1 VAL 49 HB 0.02 0.15 0.21 -0.04 2.12 2.46 3mgqC1 VAL 49 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3mgqC1 VAL 49 HG23 -0.02 0.04 0.09 -0.04 0.95 1.02 3mgqC1 TYR 50 H 0.14 0.58 -0.02 -0.55 8.29 8.43 3mgqC1 TYR 50 HA -0.03 0.05 0.42 -0.75 4.56 4.25 3mgqC1 TYR 50 HB2 -0.03 0.03 0.07 -0.04 3.06 3.08 3mgqC1 TYR 50 HB3 -0.03 0.08 0.05 -0.04 2.98 3.04 3mgqC1 TYR 50 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 3mgqC1 TYR 50 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.77 3mgqC1 LEU 51 H 0.10 0.48 -0.26 -0.55 8.37 8.15 3mgqC1 LEU 51 HA 0.11 0.03 0.36 -0.75 4.35 4.09 3mgqC1 LEU 51 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 3mgqC1 LEU 51 HB3 0.04 0.03 0.09 -0.04 1.64 1.75 3mgqC1 LEU 51 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 3mgqC1 LEU 51 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 3mgqC1 LEU 51 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 3mgqC1 ALA 52 H 0.06 0.74 -0.06 -0.55 8.40 8.61 3mgqC1 ALA 52 HA 0.14 -0.01 0.40 -0.75 4.34 4.12 3mgqC1 ALA 52 HB3 0.11 0.01 -0.07 -0.04 1.41 1.42 3mgqC1 ALA 53 H 0.01 0.43 -0.48 -0.55 8.40 7.82 3mgqC1 ALA 53 HA -0.05 -0.02 0.40 -0.75 4.34 3.91 3mgqC1 ALA 53 HB3 -0.11 0.06 0.10 -0.04 1.41 1.42 3mgqC1 VAL 54 H 0.04 0.69 0.09 -0.55 8.24 8.51 3mgqC1 VAL 54 HA 0.06 -0.00 0.42 -0.75 4.13 3.85 3mgqC1 VAL 54 HB 0.10 0.07 0.19 -0.04 2.12 2.43 3mgqC1 VAL 54 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.92 3mgqC1 VAL 54 HG23 0.17 0.02 0.06 -0.04 0.95 1.16 3mgqC1 LEU 55 H -0.02 0.72 -0.20 -0.55 8.37 8.32 3mgqC1 LEU 55 HA -0.06 -0.01 0.33 -0.75 4.35 3.86 3mgqC1 LEU 55 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 3mgqC1 LEU 55 HB3 0.06 -0.06 0.01 -0.04 1.64 1.60 3mgqC1 LEU 55 HG 0.04 0.17 0.05 -0.04 1.64 1.87 3mgqC1 LEU 55 HD13 0.13 -0.03 -0.12 -0.04 0.93 0.87 3mgqC1 LEU 55 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 3mgqC1 GLU 56 H -0.38 0.55 -0.18 -0.55 8.60 8.04 3mgqC1 GLU 56 HA -1.13 -0.02 0.53 -0.75 4.29 2.92 3mgqC1 GLU 56 HB2 -0.61 -0.01 0.18 -0.04 2.09 1.61 3mgqC1 GLU 56 HB3 -0.22 0.16 0.22 -0.04 1.99 2.11 3mgqC1 GLU 56 HG2 -0.12 0.04 -0.06 -0.04 2.34 2.16 3mgqC1 GLU 56 HG3 -0.14 -0.03 0.07 -0.04 2.34 2.20 3mgqC1 TYR 57 H -0.04 0.74 -0.02 -0.55 8.29 8.43 3mgqC1 TYR 57 HA -0.10 0.00 0.44 -0.75 4.56 4.15 3mgqC1 TYR 57 HB2 -0.09 -0.01 0.10 -0.04 3.06 3.02 3mgqC1 TYR 57 HB3 -0.08 0.13 0.22 -0.04 2.98 3.21 3mgqC1 TYR 57 HD2 -0.05 0.02 0.01 -0.04 7.15 7.10 3mgqC1 TYR 57 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.76 3mgqC1 LEU 58 H -0.10 0.58 -0.09 -0.55 8.37 8.21 3mgqC1 LEU 58 HA -0.42 -0.00 0.36 -0.75 4.35 3.54 3mgqC1 LEU 58 HB2 -0.08 0.09 0.12 -0.04 1.64 1.73 3mgqC1 LEU 58 HB3 -0.08 -0.03 0.00 -0.04 1.64 1.49 3mgqC1 LEU 58 HG 0.09 0.08 0.07 -0.04 1.64 1.85 3mgqC1 LEU 58 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 3mgqC1 LEU 58 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 3mgqC1 THR 59 H -0.19 0.57 -0.04 -0.55 8.28 8.08 3mgqC1 THR 59 HA -0.05 -0.01 0.54 -0.75 4.39 4.12 3mgqC1 THR 59 HB -0.16 0.09 0.15 -0.04 4.32 4.36 3mgqC1 THR 59 HG23 0.13 -0.03 -0.02 -0.04 1.22 1.27 3mgqC1 ALA 60 H -0.19 0.57 -0.33 -0.55 8.40 7.91 3mgqC1 ALA 60 HA -0.06 -0.02 0.44 -0.75 4.34 3.95 3mgqC1 ALA 60 HB3 -0.09 0.04 0.13 -0.04 1.41 1.45 3mgqC1 GLU 61 H -0.35 0.61 0.06 -0.55 8.60 8.37 3mgqC1 GLU 61 HA -0.15 0.01 0.48 -0.75 4.29 3.88 3mgqC1 GLU 61 HB2 -0.61 0.07 0.14 -0.04 2.09 1.64 3mgqC1 GLU 61 HB3 -0.27 0.09 0.15 -0.04 1.99 1.92 3mgqC1 GLU 61 HG2 -0.14 -0.04 -0.01 -0.04 2.34 2.11 3mgqC1 GLU 61 HG3 -0.10 -0.03 -0.03 -0.04 2.34 2.13 3mgqC1 ILE 62 H -0.12 0.55 -0.16 -0.55 8.25 7.97 3mgqC1 ILE 62 HA -0.05 0.06 0.39 -0.75 4.18 3.83 3mgqC1 ILE 62 HB -0.04 -0.01 0.03 -0.04 1.89 1.82 3mgqC1 ILE 62 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.30 3mgqC1 ILE 62 HG13 -0.01 -0.08 -0.03 -0.04 1.21 1.04 3mgqC1 ILE 62 HG23 -0.04 0.13 0.10 -0.04 0.93 1.08 3mgqC1 ILE 62 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.81 3mgqC1 LEU 63 H -0.04 0.69 -0.00 -0.55 8.37 8.47 3mgqC1 LEU 63 HA -0.00 -0.05 0.49 -0.75 4.35 4.03 3mgqC1 LEU 63 HB2 -0.01 0.12 0.17 -0.04 1.64 1.88 3mgqC1 LEU 63 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 3mgqC1 LEU 63 HG 0.01 0.11 0.13 -0.04 1.64 1.84 3mgqC1 LEU 63 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3mgqC1 LEU 63 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 3mgqC1 GLU 64 H -0.04 0.68 -0.20 -0.55 8.60 8.50 3mgqC1 GLU 64 HA -0.02 -0.02 0.37 -0.75 4.29 3.86 3mgqC1 GLU 64 HB2 -0.03 0.06 0.14 -0.04 2.09 2.21 3mgqC1 GLU 64 HB3 -0.04 0.12 0.19 -0.04 1.99 2.21 3mgqC1 GLU 64 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.25 3mgqC1 GLU 64 HG3 -0.02 -0.02 -0.21 -0.04 2.34 2.06 3mgqC1 LEU 65 H -0.03 0.46 -0.15 -0.55 8.37 8.11 3mgqC1 LEU 65 HA -0.02 0.01 0.37 -0.75 4.35 3.96 3mgqC1 LEU 65 HB2 -0.02 0.07 0.12 -0.04 1.64 1.78 3mgqC1 LEU 65 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.62 3mgqC1 LEU 65 HG -0.03 0.06 0.09 -0.04 1.64 1.72 3mgqC1 LEU 65 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 3mgqC1 LEU 65 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 3mgqC1 ALA 66 H -0.01 0.79 -0.02 -0.55 8.40 8.61 3mgqC1 ALA 66 HA 0.03 0.13 0.46 -0.75 4.34 4.20 3mgqC1 ALA 66 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.35 3mgqC1 GLY 67 H -0.02 0.72 -0.05 -0.55 8.43 8.53 3mgqC1 GLY 67 HA2 -0.06 -0.06 0.38 -0.51 4.01 3.76 3mgqC1 GLY 67 HA3 -0.03 0.15 0.29 -0.51 4.01 3.91 3mgqC1 ASN 68 H -0.03 0.36 -0.31 -0.55 8.53 8.00 3mgqC1 ASN 68 HA -0.04 0.04 0.61 -0.75 4.76 4.61 3mgqC1 ASN 68 HB2 -0.02 0.15 0.12 -0.04 2.88 3.09 3mgqC1 ASN 68 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 3mgqC1 ASN 68 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 3mgqC1 ASN 68 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.67 3mgqC1 ALA 69 H -0.04 0.48 -0.10 -0.55 8.40 8.19 3mgqC1 ALA 69 HA -0.02 0.02 0.45 -0.75 4.34 4.04 3mgqC1 ALA 69 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 3mgqC1 ALA 70 H -0.31 0.58 -0.10 -0.55 8.40 8.03 3mgqC1 ALA 70 HA -0.99 -0.02 0.37 -0.75 4.34 2.94 3mgqC1 ALA 70 HB3 -0.39 0.01 -0.14 -0.04 1.41 0.85 3mgqC1 ARG 71 H -0.13 0.44 -0.22 -0.55 8.46 8.00 3mgqC1 ARG 71 HA -0.06 0.07 0.47 -0.75 4.34 4.07 3mgqC1 ARG 71 HB2 -0.05 0.17 0.22 -0.04 1.90 2.19 3mgqC1 ARG 71 HB3 -0.04 0.03 0.15 -0.04 1.80 1.90 3mgqC1 ARG 71 HG2 -0.03 -0.04 0.08 -0.04 1.67 1.64 3mgqC1 ARG 71 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 3mgqC1 ARG 71 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3mgqC1 ARG 71 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.13 3mgqC1 ASP 72 H -0.05 0.85 0.02 -0.55 8.40 8.68 3mgqC1 ASP 72 HA -0.01 -0.03 0.41 -0.75 4.63 4.24 3mgqC1 ASP 72 HB2 -0.01 0.09 0.12 -0.04 2.71 2.88 3mgqC1 ASP 72 HB3 -0.00 -0.07 0.11 -0.04 2.70 2.70 3mgqC1 ASN 73 H -0.04 0.33 -0.86 -0.55 8.53 7.40 3mgqC1 ASN 73 HA 0.02 0.12 0.82 -0.75 4.76 4.97 3mgqC1 ASN 73 HB2 0.06 0.14 0.11 -0.04 2.88 3.15 3mgqC1 ASN 73 HB3 0.11 -0.10 0.16 -0.04 2.79 2.92 3mgqC1 ASN 73 HD21 0.08 -0.07 -0.06 -0.04 7.03 6.93 3mgqC1 ASN 73 HD22 0.11 0.30 -0.06 -0.04 7.74 8.05 3mgqC1 LYS 74 H -0.01 0.48 -0.18 -0.55 8.42 8.15 3mgqC1 LYS 74 HA -0.01 0.04 0.34 -0.75 4.32 3.94 3mgqC1 LYS 74 HB2 0.01 0.08 -0.10 -0.04 1.87 1.82 3mgqC1 LYS 74 HB3 0.00 -0.08 0.21 -0.04 1.79 1.88 3mgqC1 LYS 74 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.40 3mgqC1 LYS 74 HG3 -0.00 0.10 -0.04 -0.04 1.46 1.48 3mgqC1 LYS 74 HD2 0.01 0.02 -0.10 -0.04 1.69 1.57 3mgqC1 LYS 74 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 3mgqC1 LYS 74 HE2 0.01 0.07 -0.04 -0.04 2.99 2.99 3mgqC1 LYS 74 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 3mgqC1 LYS 75 H -0.03 0.67 -0.16 -0.55 8.42 8.34 3mgqC1 LYS 75 HA 0.01 0.13 0.93 -0.75 4.32 4.64 3mgqC1 LYS 75 HB2 -0.01 -0.02 -0.03 -0.04 1.87 1.76 3mgqC1 LYS 75 HB3 0.07 -0.16 0.12 -0.04 1.79 1.78 3mgqC1 LYS 75 HG2 0.07 0.33 -0.22 -0.04 1.46 1.60 3mgqC1 LYS 75 HG3 0.21 -0.10 -0.00 -0.04 1.46 1.53 3mgqC1 LYS 75 HD2 0.06 -0.12 0.06 -0.04 1.69 1.64 3mgqC1 LYS 75 HD3 0.04 0.17 -0.07 -0.04 1.68 1.77 3mgqC1 LYS 75 HE2 0.03 -0.04 0.02 -0.04 2.99 2.95 3mgqC1 LYS 75 HE3 0.06 0.09 0.01 -0.04 2.99 3.11 3mgqC1 THR 76 H 0.01 0.08 0.13 -0.55 8.28 7.95 3mgqC1 THR 76 HA -0.03 0.26 0.83 -0.75 4.39 4.70 3mgqC1 THR 76 HB -0.01 0.01 0.08 -0.04 4.32 4.36 3mgqC1 THR 76 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 3mgqC1 ARG 77 H 0.02 0.05 0.05 -0.55 8.46 8.03 3mgqC1 ARG 77 HA 0.02 0.18 0.91 -0.75 4.34 4.70 3mgqC1 ARG 77 HB2 0.02 -0.01 -0.00 -0.04 1.90 1.87 3mgqC1 ARG 77 HB3 0.05 -0.02 0.07 -0.04 1.80 1.86 3mgqC1 ARG 77 HG2 0.04 0.13 -0.22 -0.04 1.67 1.58 3mgqC1 ARG 77 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 3mgqC1 ARG 77 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 3mgqC1 ARG 77 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 3mgqC1 ILE 78 H 0.04 0.17 0.05 -0.55 8.25 7.95 3mgqC1 ILE 78 HA 0.27 0.06 0.55 -0.75 4.18 4.31 3mgqC1 ILE 78 HB 0.05 -0.01 0.10 -0.04 1.89 1.99 3mgqC1 ILE 78 HG12 -0.01 0.05 -0.30 -0.04 1.49 1.19 3mgqC1 ILE 78 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.06 3mgqC1 ILE 78 HG23 0.10 -0.01 -0.26 -0.04 0.93 0.71 3mgqC1 ILE 78 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 3mgqC1 ILE 79 H 0.48 0.15 0.21 -0.55 8.25 8.54 3mgqC1 ILE 79 HA 0.01 0.25 0.77 -0.75 4.18 4.46 3mgqC1 ILE 79 HB -0.07 0.04 0.14 -0.04 1.89 1.96 3mgqC1 ILE 79 HG12 -0.61 0.05 0.09 -0.04 1.49 0.98 3mgqC1 ILE 79 HG13 -0.40 -0.28 -0.13 -0.04 1.21 0.36 3mgqC1 ILE 79 HG23 0.03 0.06 -0.15 -0.04 0.93 0.82 3mgqC1 ILE 79 HD13 -0.15 0.04 0.01 -0.04 0.88 0.74 3mgqC1 PRO 80 HA -0.01 -0.00 0.30 -0.51 4.44 4.21 3mgqC1 PRO 80 HB2 -0.04 0.17 -0.08 -0.04 2.28 2.29 3mgqC1 PRO 80 HB3 -0.02 0.11 -0.00 -0.04 2.02 2.07 3mgqC1 PRO 80 HG2 -0.02 0.06 0.03 -0.04 2.03 2.05 3mgqC1 PRO 80 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 3mgqC1 PRO 80 HD2 -0.05 0.14 0.17 -0.04 3.68 3.90 3mgqC1 PRO 80 HD3 -0.02 0.15 0.22 -0.04 3.65 3.96 3mgqC1 ARG 81 H -0.15 0.11 -0.27 -0.55 8.46 7.60 3mgqC1 ARG 81 HA -0.07 0.22 0.57 -0.75 4.34 4.30 3mgqC1 ARG 81 HB2 -0.13 0.08 0.09 -0.04 1.90 1.90 3mgqC1 ARG 81 HB3 -0.36 -0.08 0.02 -0.04 1.80 1.34 3mgqC1 ARG 81 HG2 -0.09 -0.00 -0.03 -0.04 1.67 1.51 3mgqC1 ARG 81 HG3 -0.11 -0.01 -0.18 -0.04 1.67 1.32 3mgqC1 ARG 81 HD2 -0.03 -0.10 0.14 -0.04 3.22 3.19 3mgqC1 ARG 81 HD3 -0.04 0.11 -0.01 -0.04 3.22 3.24 3mgqC1 HIS 82 H -0.26 0.45 -0.18 -0.55 8.41 7.88 3mgqC1 HIS 82 HA -0.00 0.10 0.48 -0.75 4.63 4.45 3mgqC1 HIS 82 HB2 -0.00 0.07 0.13 -0.04 3.26 3.42 3mgqC1 HIS 82 HB3 -0.00 0.10 0.08 -0.04 3.20 3.33 3mgqC1 HIS 82 HD2 -0.00 0.05 -0.26 -0.04 6.97 6.72 3mgqC1 HIS 82 HE1 -0.00 0.12 0.06 -0.04 7.75 7.88 3mgqC1 LEU 83 H 0.04 0.25 -0.14 -0.55 8.37 7.98 3mgqC1 LEU 83 HA 0.03 0.03 0.46 -0.75 4.35 4.11 3mgqC1 LEU 83 HB2 0.01 0.15 0.06 -0.04 1.64 1.82 3mgqC1 LEU 83 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 3mgqC1 LEU 83 HG 0.04 -0.01 -0.09 -0.04 1.64 1.54 3mgqC1 LEU 83 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.81 3mgqC1 LEU 83 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.78 3mgqC1 GLN 84 H 0.00 0.35 -0.44 -0.55 8.47 7.85 3mgqC1 GLN 84 HA 0.00 0.00 0.29 -0.75 4.36 3.90 3mgqC1 GLN 84 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.09 3mgqC1 GLN 84 HB3 -0.01 0.17 0.24 -0.04 2.02 2.37 3mgqC1 GLN 84 HG2 -0.01 0.37 -0.29 -0.04 2.40 2.43 3mgqC1 GLN 84 HG3 0.00 -0.07 -0.37 -0.04 2.39 1.91 3mgqC1 GLN 84 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.87 3mgqC1 GLN 84 HE22 -0.00 0.23 0.01 -0.04 7.69 7.88 3mgqC1 LEU 85 H 0.02 0.63 0.03 -0.55 8.37 8.51 3mgqC1 LEU 85 HA 0.02 0.03 0.43 -0.75 4.35 4.07 3mgqC1 LEU 85 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 3mgqC1 LEU 85 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 3mgqC1 LEU 85 HG 0.03 0.20 0.09 -0.04 1.64 1.92 3mgqC1 LEU 85 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.92 3mgqC1 LEU 85 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3mgqC1 ALA 86 H 0.03 0.45 -0.42 -0.55 8.40 7.91 3mgqC1 ALA 86 HA 0.01 0.03 0.28 -0.75 4.34 3.90 3mgqC1 ALA 86 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 3mgqC1 VAL 87 H 0.01 0.78 -0.01 -0.55 8.24 8.47 3mgqC1 VAL 87 HA -0.00 -0.10 0.39 -0.75 4.13 3.67 3mgqC1 VAL 87 HB 0.00 0.10 0.13 -0.04 2.12 2.32 3mgqC1 VAL 87 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.62 3mgqC1 VAL 87 HG23 -0.00 -0.01 0.00 -0.04 0.95 0.90 3mgqC1 ARG 88 H 0.01 0.77 -0.08 -0.55 8.46 8.60 3mgqC1 ARG 88 HA 0.00 0.02 0.23 -0.75 4.34 3.85 3mgqC1 ARG 88 HB2 0.00 0.08 0.02 -0.04 1.90 1.96 3mgqC1 ARG 88 HB3 0.00 -0.08 0.05 -0.04 1.80 1.73 3mgqC1 ARG 88 HG2 0.00 0.12 0.04 -0.04 1.67 1.79 3mgqC1 ARG 88 HG3 0.00 -0.08 -0.01 -0.04 1.67 1.54 3mgqC1 ARG 88 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3mgqC1 ARG 88 HD3 0.00 -0.03 -0.15 -0.04 3.22 3.01 3mgqC1 ASN 89 H 0.01 0.47 -0.42 -0.55 8.53 8.04 3mgqC1 ASN 89 HA 0.00 0.10 0.78 -0.75 4.76 4.90 3mgqC1 ASN 89 HB2 0.01 0.24 0.13 -0.04 2.88 3.21 3mgqC1 ASN 89 HB3 0.00 -0.12 0.10 -0.04 2.79 2.73 3mgqC1 ASN 89 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 3mgqC1 ASN 89 HD22 0.01 0.08 -0.02 -0.04 7.74 7.77 3mgqC1 ASP 90 H 0.00 0.43 -0.32 -0.55 8.40 7.96 3mgqC1 ASP 90 HA 0.00 0.10 0.85 -0.75 4.63 4.83 3mgqC1 ASP 90 HB2 -0.00 0.15 0.08 -0.04 2.71 2.89 3mgqC1 ASP 90 HB3 -0.00 0.06 0.26 -0.04 2.70 2.98 3mgqC1 GLU 91 H 0.00 0.21 0.17 -0.55 8.60 8.43 3mgqC1 GLU 91 HA 0.00 0.14 0.17 -0.75 4.29 3.85 3mgqC1 GLU 91 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 3mgqC1 GLU 91 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 3mgqC1 GLU 91 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 3mgqC1 GLU 91 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 3mgqC1 GLU 92 H 0.01 0.02 -0.34 -0.55 8.60 7.74 3mgqC1 GLU 92 HA 0.01 0.18 0.55 -0.75 4.29 4.28 3mgqC1 GLU 92 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 3mgqC1 GLU 92 HB3 0.02 0.03 -0.03 -0.04 1.99 1.98 3mgqC1 GLU 92 HG2 0.01 0.04 -0.03 -0.04 2.34 2.33 3mgqC1 GLU 92 HG3 0.01 -0.05 -0.10 -0.04 2.34 2.16 3mgqC1 LEU 93 H 0.00 0.07 -0.01 -0.55 8.37 7.89 3mgqC1 LEU 93 HA -0.00 0.04 0.55 -0.75 4.35 4.18 3mgqC1 LEU 93 HB2 -0.01 0.10 0.19 -0.04 1.64 1.89 3mgqC1 LEU 93 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 3mgqC1 LEU 93 HG -0.03 -0.07 0.00 -0.04 1.64 1.51 3mgqC1 LEU 93 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 3mgqC1 LEU 93 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3mgqC1 ASN 94 H 0.00 0.67 -0.06 -0.55 8.53 8.59 3mgqC1 ASN 94 HA 0.00 0.01 0.15 -0.75 4.76 4.18 3mgqC1 ASN 94 HB2 0.00 0.24 -0.00 -0.04 2.88 3.08 3mgqC1 ASN 94 HB3 0.00 -0.00 -0.06 -0.04 2.79 2.70 3mgqC1 ASN 94 HD21 0.00 -0.05 -0.08 -0.04 7.03 6.87 3mgqC1 ASN 94 HD22 0.00 -0.02 -0.10 -0.04 7.74 7.58 3mgqC1 LYS 95 H 0.00 0.25 -0.40 -0.55 8.42 7.72 3mgqC1 LYS 95 HA 0.00 0.06 0.48 -0.75 4.32 4.11 3mgqC1 LYS 95 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 3mgqC1 LYS 95 HB3 0.01 0.06 0.18 -0.04 1.79 2.00 3mgqC1 LYS 95 HG2 0.01 -0.00 -0.20 -0.04 1.46 1.22 3mgqC1 LYS 95 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 3mgqC1 LYS 95 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 3mgqC1 LYS 95 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3mgqC1 LYS 95 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 3mgqC1 LYS 95 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3mgqC1 LEU 96 H 0.01 0.52 -0.09 -0.55 8.37 8.26 3mgqC1 LEU 96 HA 0.01 -0.02 0.38 -0.75 4.35 3.96 3mgqC1 LEU 96 HB2 0.01 -0.02 0.15 -0.04 1.64 1.73 3mgqC1 LEU 96 HB3 0.00 0.11 0.19 -0.04 1.64 1.90 3mgqC1 LEU 96 HG 0.01 0.01 -0.17 -0.04 1.64 1.45 3mgqC1 LEU 96 HD13 0.01 -0.02 0.06 -0.04 0.93 0.94 3mgqC1 LEU 96 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 3mgqC1 LEU 97 H 0.00 0.42 -0.73 -0.55 8.37 7.51 3mgqC1 LEU 97 HA 0.01 0.08 0.69 -0.75 4.35 4.37 3mgqC1 LEU 97 HB2 0.00 0.14 -0.02 -0.04 1.64 1.72 3mgqC1 LEU 97 HB3 0.00 -0.08 0.09 -0.04 1.64 1.61 3mgqC1 LEU 97 HG 0.00 -0.01 -0.20 -0.04 1.64 1.40 3mgqC1 LEU 97 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 3mgqC1 LEU 97 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 3mgqC1 GLY 98 H 0.00 0.41 -0.36 -0.55 8.43 7.93 3mgqC1 GLY 98 HA2 0.00 0.15 0.41 -0.51 4.01 4.06 3mgqC1 GLY 98 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 3mgqC1 ARG 99 H 0.01 0.11 -0.29 -0.55 8.46 7.73 3mgqC1 ARG 99 HA 0.00 0.18 0.79 -0.75 4.34 4.57 3mgqC1 ARG 99 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 3mgqC1 ARG 99 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 3mgqC1 ARG 99 HG2 0.01 -0.01 -0.10 -0.04 1.67 1.52 3mgqC1 ARG 99 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 3mgqC1 ARG 99 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 3mgqC1 ARG 99 HD3 0.00 0.20 -0.18 -0.04 3.22 3.20 3mgqC1 VAL 100 H 0.00 0.51 -0.36 -0.55 8.24 7.84 3mgqC1 VAL 100 HA 0.01 0.16 0.99 -0.75 4.13 4.53 3mgqC1 VAL 100 HB 0.00 0.17 0.00 -0.04 2.12 2.25 3mgqC1 VAL 100 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.66 3mgqC1 VAL 100 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.69 3mgqC1 THR 101 H 0.00 0.19 0.11 -0.55 8.28 8.03 3mgqC1 THR 101 HA 0.00 0.21 0.89 -0.75 4.39 4.74 3mgqC1 THR 101 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 3mgqC1 THR 101 HG23 -0.00 -0.02 -0.25 -0.04 1.22 0.91 3mgqC1 ILE 102 H -0.00 0.26 0.06 -0.55 8.25 8.02 3mgqC1 ILE 102 HA 0.00 0.10 0.74 -0.75 4.18 4.26 3mgqC1 ILE 102 HB -0.00 0.01 0.12 -0.04 1.89 1.98 3mgqC1 ILE 102 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.36 3mgqC1 ILE 102 HG13 0.00 -0.01 -0.27 -0.04 1.21 0.89 3mgqC1 ILE 102 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.79 3mgqC1 ILE 102 HD13 0.00 0.00 -0.14 -0.04 0.88 0.71 3mgqC1 ALA 103 H -0.00 0.17 0.09 -0.55 8.40 8.11 3mgqC1 ALA 103 HA -0.00 0.01 0.29 -0.75 4.34 3.88 3mgqC1 ALA 103 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3mgqC1 GLN 104 H -0.01 0.11 0.17 -0.55 8.47 8.19 3mgqC1 GLN 104 HA -0.02 -0.00 0.34 -0.75 4.36 3.92 3mgqC1 GLN 104 HB2 -0.02 0.06 -0.41 -0.04 2.15 1.75 3mgqC1 GLN 104 HB3 -0.03 -0.02 0.16 -0.04 2.02 2.10 3mgqC1 GLN 104 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 3mgqC1 GLN 104 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 3mgqC1 GLN 104 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 3mgqC1 GLN 104 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.67 3mgqC1 GLY 105 H -0.01 0.36 -0.42 -0.55 8.43 7.81 3mgqC1 GLY 105 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 3mgqC1 GLY 105 HA3 -0.01 0.07 0.22 -0.51 4.01 3.77 3mgqC1 GLY 106 H -0.01 -0.08 -0.15 -0.55 8.43 7.64 3mgqC1 GLY 106 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.71 3mgqC1 GLY 106 HA3 -0.01 0.10 0.42 -0.51 4.01 4.01 3mgqC1 VAL 107 H -0.01 0.14 0.15 -0.55 8.24 7.98 3mgqC1 VAL 107 HA -0.00 0.21 0.79 -0.75 4.13 4.37 3mgqC1 VAL 107 HB -0.00 0.01 0.10 -0.04 2.12 2.18 3mgqC1 VAL 107 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 3mgqC1 VAL 107 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 3mgqC1 LEU 108 H 0.00 0.12 0.08 -0.55 8.37 8.02 3mgqC1 LEU 108 HA 0.00 0.16 0.61 -0.75 4.35 4.37 3mgqC1 LEU 108 HB2 0.00 -0.06 0.07 -0.04 1.64 1.61 3mgqC1 LEU 108 HB3 0.00 0.11 -0.11 -0.04 1.64 1.61 3mgqC1 LEU 108 HG 0.00 -0.04 -0.05 -0.04 1.64 1.52 3mgqC1 LEU 108 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 3mgqC1 LEU 108 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 3mgqC1 PRO 109 HA 0.00 -0.01 0.44 -0.51 4.44 4.36 3mgqC1 PRO 109 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 3mgqC1 PRO 109 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 3mgqC1 PRO 109 HG2 0.01 0.03 0.10 -0.04 2.03 2.12 3mgqC1 PRO 109 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3mgqC1 PRO 109 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 3mgqC1 PRO 109 HD3 0.00 0.23 0.27 -0.04 3.65 4.12 3mgqC1 ASN 110 H 0.00 0.16 0.11 -0.55 8.53 8.25 3mgqC1 ASN 110 HA 0.00 0.02 0.45 -0.75 4.76 4.48 3mgqC1 ASN 110 HB2 0.00 0.16 -0.23 -0.04 2.88 2.77 3mgqC1 ASN 110 HB3 0.00 0.01 -0.00 -0.04 2.79 2.75 3mgqC1 ASN 110 HD21 0.00 -0.05 -0.08 -0.04 7.03 6.86 3mgqC1 ASN 110 HD22 0.00 0.02 -0.06 -0.04 7.74 7.66 3mgqC1 ILE 111 H 0.00 0.22 0.07 -0.55 8.25 7.99 3mgqC1 ILE 111 HA 0.00 0.15 0.88 -0.75 4.18 4.45 3mgqC1 ILE 111 HB 0.00 0.00 0.02 -0.04 1.89 1.88 3mgqC1 ILE 111 HG12 0.00 0.05 -0.11 -0.04 1.49 1.39 3mgqC1 ILE 111 HG13 0.00 -0.11 -0.18 -0.04 1.21 0.88 3mgqC1 ILE 111 HG23 0.00 0.05 -0.15 -0.04 0.93 0.78 3mgqC1 ILE 111 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 3mgqC1 GLN 112 H 0.00 0.15 0.11 -0.55 8.47 8.18 3mgqC1 GLN 112 HA 0.00 0.07 0.39 -0.75 4.36 4.07 3mgqC1 GLN 112 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 3mgqC1 GLN 112 HB3 0.00 -0.02 0.05 -0.04 2.02 2.00 3mgqC1 GLN 112 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 3mgqC1 GLN 112 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 3mgqC1 GLN 112 HE21 0.00 0.03 -0.08 -0.04 6.97 6.89 3mgqC1 GLN 112 HE22 0.00 0.05 -0.13 -0.04 7.69 7.57 3mgqC1 SER 113 H 0.00 0.14 0.19 -0.55 8.46 8.24 3mgqC1 SER 113 HA 0.00 0.11 0.30 -0.75 4.49 4.15 3mgqC1 SER 113 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 3mgqC1 SER 113 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 3mgqC1 VAL 114 H 0.00 0.05 -0.12 -0.55 8.24 7.62 3mgqC1 VAL 114 HA 0.00 0.06 0.26 -0.75 4.13 3.70 3mgqC1 VAL 114 HB 0.00 0.03 0.08 -0.04 2.12 2.19 3mgqC1 VAL 114 HG13 0.00 -0.02 0.03 -0.04 0.97 0.95 3mgqC1 VAL 114 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.74 3mgqC1 LEU 115 H 0.00 0.39 -0.48 -0.55 8.37 7.74 3mgqC1 LEU 115 HA 0.00 0.05 0.40 -0.75 4.35 4.04 3mgqC1 LEU 115 HB2 0.00 0.08 -0.01 -0.04 1.64 1.67 3mgqC1 LEU 115 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3mgqC1 LEU 115 HG 0.00 -0.04 0.00 -0.04 1.64 1.56 3mgqC1 LEU 115 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 3mgqC1 LEU 115 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 3mgqC1 LEU 116 H 0.00 0.50 -0.15 -0.55 8.37 8.18 3mgqC1 LEU 116 HA 0.00 0.03 0.59 -0.75 4.35 4.22 3mgqC1 LEU 116 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 3mgqC1 LEU 116 HB3 0.00 0.06 0.06 -0.04 1.64 1.72 3mgqC1 LEU 116 HG 0.00 0.01 -0.05 -0.04 1.64 1.57 3mgqC1 LEU 116 HD13 0.00 -0.03 0.00 -0.04 0.93 0.87 3mgqC1 LEU 116 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3mgqC1 PRO 117 HA 0.00 0.12 0.74 -0.51 4.44 4.79 3mgqC1 PRO 117 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 3mgqC1 PRO 117 HB3 0.00 0.03 0.12 -0.04 2.02 2.12 3mgqC1 PRO 117 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 3mgqC1 PRO 117 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 3mgqC1 PRO 117 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 3mgqC1 PRO 117 HD3 0.00 0.17 0.22 -0.04 3.65 3.99 3mgqC1 LYS 118 H 0.00 0.23 0.14 -0.55 8.42 8.24 3mgqC1 LYS 118 HA 0.00 0.09 0.13 -0.75 4.32 3.78 3mgqC1 LYS 118 HB2 0.00 0.08 -0.17 -0.04 1.87 1.73 3mgqC1 LYS 118 HB3 0.00 -0.13 0.14 -0.04 1.79 1.76 3mgqC1 LYS 118 HG2 0.00 0.21 0.21 -0.04 1.46 1.85 3mgqC1 LYS 118 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 3mgqC1 LYS 118 HD2 0.00 0.02 0.04 -0.04 1.69 1.70 3mgqC1 LYS 118 HD3 0.00 -0.15 0.09 -0.04 1.68 1.58 3mgqC1 LYS 118 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3mgqC1 LYS 118 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3mgqC1 LYS 119 H 0.00 0.16 0.04 -0.55 8.42 8.07 3mgqC1 LYS 119 HA 0.00 0.04 0.19 -0.75 4.32 3.80 3mgqC1 LYS 119 HB2 0.00 -0.00 -0.02 -0.04 1.87 1.81 3mgqC1 LYS 119 HB3 0.00 0.07 -0.37 -0.04 1.79 1.45 3mgqC1 LYS 119 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 3mgqC1 LYS 119 HG3 0.00 0.01 0.09 -0.04 1.46 1.52 3mgqC1 LYS 119 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3mgqC1 LYS 119 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 3mgqC1 LYS 119 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3mgqC1 LYS 119 HE3 0.00 0.01 0.03 -0.04 2.99 2.99