============================================================================= 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. TYR 23 0.840 -4.237 -5.411 5.606 -99.200 -91.000 HIS 29 0.900 -7.620 -13.981 -15.457 -99.200 -91.000 TRP 34 1.040 -12.208 -11.306 -6.883 -99.200 -91.000 TRP6 34 1.020 -12.591 -8.992 -6.774 -99.200 -91.000 PHE 39 1.000 -4.860 -2.313 -3.359 -99.200 -91.000 PHE 47 1.000 2.607 8.297 -8.121 -99.200 -91.000 HIS 49 0.900 3.383 2.835 -5.023 -99.200 -91.000 TYR 50 0.840 -0.556 -2.794 -5.512 -99.200 -91.000 TYR 51 0.840 3.546 -1.885 0.569 -99.200 -91.000 PHE 64 1.000 -3.692 2.340 -9.106 -99.200 -91.000 PHE 92 1.000 -12.241 0.420 -5.237 -99.200 -91.000 HIS 101 0.900 -12.163 -0.237 -17.474 -99.200 -91.000 TYR 102 0.840 -4.834 -1.789 -12.480 -99.200 -91.000 TYR 103 0.840 -13.224 -4.863 -12.967 -99.200 -91.000 TRP 115 1.040 -9.914 2.108 0.693 -99.200 -91.000 TRP6 115 1.020 -7.607 2.531 0.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1gA5 GLY 1 HA2 -0.00 -0.03 0.14 -0.51 4.01 3.60 1x1gA5 GLY 1 HA3 -0.00 -0.15 0.21 -0.51 4.01 3.56 1x1gA5 SER 2 H -0.00 -0.02 0.04 -0.55 8.46 7.94 1x1gA5 SER 2 HA 0.00 -0.08 0.40 -0.75 4.49 4.05 1x1gA5 SER 2 HB2 0.00 -0.05 -0.30 -0.04 3.95 3.56 1x1gA5 SER 2 HB3 0.00 0.18 0.07 -0.04 3.93 4.14 1x1gA5 SER 3 H -0.00 0.09 0.16 -0.55 8.46 8.16 1x1gA5 SER 3 HA -0.00 0.20 0.87 -0.75 4.49 4.81 1x1gA5 SER 3 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 1x1gA5 SER 3 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.91 1x1gA5 GLY 4 H -0.00 0.11 0.06 -0.55 8.43 8.05 1x1gA5 GLY 4 HA2 -0.00 -0.05 0.39 -0.51 4.01 3.84 1x1gA5 GLY 4 HA3 -0.00 0.19 0.84 -0.51 4.01 4.53 1x1gA5 SER 5 H -0.00 0.25 0.18 -0.55 8.46 8.33 1x1gA5 SER 5 HA -0.00 0.07 0.38 -0.75 4.49 4.19 1x1gA5 SER 5 HB2 -0.00 0.17 -0.40 -0.04 3.95 3.68 1x1gA5 SER 5 HB3 -0.00 -0.05 -0.12 -0.04 3.93 3.72 1x1gA5 SER 6 H -0.00 0.25 0.08 -0.55 8.46 8.25 1x1gA5 SER 6 HA -0.01 0.12 0.67 -0.75 4.49 4.52 1x1gA5 SER 6 HB2 -0.00 -0.06 -0.10 -0.04 3.95 3.74 1x1gA5 SER 6 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 1x1gA5 GLY 7 H -0.01 0.33 0.16 -0.55 8.43 8.37 1x1gA5 GLY 7 HA2 -0.01 0.11 0.49 -0.51 4.01 4.09 1x1gA5 GLY 7 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1x1gA5 SER 8 H -0.01 0.11 0.09 -0.55 8.46 8.10 1x1gA5 SER 8 HA -0.02 -0.03 0.39 -0.75 4.49 4.08 1x1gA5 SER 8 HB2 -0.01 0.13 -0.18 -0.04 3.95 3.85 1x1gA5 SER 8 HB3 -0.01 0.01 0.08 -0.04 3.93 3.96 1x1gA5 LEU 9 H -0.02 0.14 -0.03 -0.55 8.37 7.92 1x1gA5 LEU 9 HA -0.02 0.15 0.69 -0.75 4.35 4.41 1x1gA5 LEU 9 HB2 -0.02 -0.03 -0.42 -0.04 1.64 1.13 1x1gA5 LEU 9 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 1x1gA5 LEU 9 HG -0.02 0.11 0.03 -0.04 1.64 1.71 1x1gA5 LEU 9 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1x1gA5 LEU 9 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1x1gA5 SER 10 H -0.02 0.17 0.03 -0.55 8.46 8.09 1x1gA5 SER 10 HA -0.03 -0.04 0.38 -0.75 4.49 4.05 1x1gA5 SER 10 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 1x1gA5 SER 10 HB3 -0.03 0.13 0.07 -0.04 3.93 4.06 1x1gA5 THR 11 H -0.04 0.03 0.28 -0.55 8.28 8.00 1x1gA5 THR 11 HA -0.09 -0.01 0.32 -0.75 4.39 3.87 1x1gA5 THR 11 HB -0.06 0.06 -0.05 -0.04 4.32 4.23 1x1gA5 THR 11 HG23 -0.11 -0.04 -0.11 -0.04 1.22 0.92 1x1gA5 VAL 12 H -0.15 -0.13 0.07 -0.55 8.24 7.48 1x1gA5 VAL 12 HA -0.08 0.28 0.71 -0.75 4.13 4.29 1x1gA5 VAL 12 HB -0.07 0.22 -0.03 -0.04 2.12 2.19 1x1gA5 VAL 12 HG13 -0.14 -0.00 0.03 -0.04 0.97 0.82 1x1gA5 VAL 12 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.70 1x1gA5 GLU 13 H -0.31 0.18 0.12 -0.55 8.60 8.04 1x1gA5 GLU 13 HA -0.60 0.13 0.28 -0.75 4.29 3.35 1x1gA5 GLU 13 HB2 -0.52 -0.00 0.02 -0.04 2.09 1.54 1x1gA5 GLU 13 HB3 -1.25 0.02 -0.10 -0.04 1.99 0.62 1x1gA5 GLU 13 HG2 -1.50 0.02 -0.04 -0.04 2.34 0.78 1x1gA5 GLU 13 HG3 -0.48 -0.04 0.06 -0.04 2.34 1.84 1x1gA5 LEU 14 H -0.31 -0.03 -0.12 -0.55 8.37 7.37 1x1gA5 LEU 14 HA -0.19 0.16 0.45 -0.75 4.35 4.02 1x1gA5 LEU 14 HB2 -0.18 -0.02 -0.01 -0.04 1.64 1.39 1x1gA5 LEU 14 HB3 -0.16 0.07 0.08 -0.04 1.64 1.59 1x1gA5 LEU 14 HG -0.69 -0.14 -0.03 -0.04 1.64 0.75 1x1gA5 LEU 14 HD13 -0.22 0.02 0.02 -0.04 0.93 0.71 1x1gA5 LEU 14 HD23 -0.83 0.02 -0.07 -0.04 0.89 -0.02 1x1gA5 SER 15 H -0.13 0.02 -1.04 -0.55 8.46 6.76 1x1gA5 SER 15 HA -0.05 0.12 0.53 -0.75 4.49 4.34 1x1gA5 SER 15 HB2 -0.04 0.00 -0.01 -0.04 3.95 3.86 1x1gA5 SER 15 HB3 -0.07 -0.29 -0.41 -0.04 3.93 3.11 1x1gA5 GLY 16 H -0.02 0.27 -0.74 -0.55 8.43 7.40 1x1gA5 GLY 16 HA2 0.02 0.51 0.68 -0.51 4.01 4.70 1x1gA5 GLY 16 HA3 0.04 0.01 -0.08 -0.51 4.01 3.47 1x1gA5 THR 17 H 0.01 0.79 0.30 -0.55 8.28 8.84 1x1gA5 THR 17 HA 0.00 0.01 0.56 -0.75 4.39 4.20 1x1gA5 THR 17 HB 0.00 0.04 0.17 -0.04 4.32 4.49 1x1gA5 THR 17 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.08 1x1gA5 VAL 18 H 0.00 0.09 0.23 -0.55 8.24 8.01 1x1gA5 VAL 18 HA 0.02 0.29 0.68 -0.75 4.13 4.36 1x1gA5 VAL 18 HB 0.00 -0.05 0.20 -0.04 2.12 2.23 1x1gA5 VAL 18 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 1x1gA5 VAL 18 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 1x1gA5 VAL 19 H -0.01 0.39 0.20 -0.55 8.24 8.27 1x1gA5 VAL 19 HA -0.05 0.18 0.87 -0.75 4.13 4.37 1x1gA5 VAL 19 HB -0.08 -0.03 -0.10 -0.04 2.12 1.87 1x1gA5 VAL 19 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1x1gA5 VAL 19 HG23 -0.01 0.03 -0.30 -0.04 0.95 0.63 1x1gA5 LYS 20 H -0.09 0.28 0.23 -0.55 8.42 8.29 1x1gA5 LYS 20 HA -0.34 0.14 0.68 -0.75 4.32 4.05 1x1gA5 LYS 20 HB2 -0.48 0.12 -0.21 -0.04 1.87 1.26 1x1gA5 LYS 20 HB3 -0.62 -0.04 -0.03 -0.04 1.79 1.05 1x1gA5 LYS 20 HG2 -3.34 -0.04 -0.16 -0.04 1.46 -2.12 1x1gA5 LYS 20 HG3 -1.58 0.01 -0.05 -0.04 1.46 -0.20 1x1gA5 LYS 20 HD2 -0.56 0.08 0.02 -0.04 1.69 1.19 1x1gA5 LYS 20 HD3 -0.75 0.05 -0.28 -0.04 1.68 0.65 1x1gA5 LYS 20 HE2 -0.93 -0.04 -0.07 -0.04 2.99 1.91 1x1gA5 LYS 20 HE3 -1.16 0.04 -0.04 -0.04 2.99 1.79 1x1gA5 GLN 21 H -0.26 0.28 0.20 -0.55 8.47 8.15 1x1gA5 GLN 21 HA 0.41 0.21 0.92 -0.75 4.36 5.15 1x1gA5 GLN 21 HB2 0.06 -0.02 -0.00 -0.04 2.15 2.15 1x1gA5 GLN 21 HB3 0.14 0.01 0.09 -0.04 2.02 2.23 1x1gA5 GLN 21 HG2 0.13 0.14 0.10 -0.04 2.40 2.73 1x1gA5 GLN 21 HG3 0.03 -0.04 -0.35 -0.04 2.39 1.99 1x1gA5 GLN 21 HE21 0.13 0.02 0.08 -0.04 6.97 7.16 1x1gA5 GLN 21 HE22 0.05 0.00 -0.01 -0.04 7.69 7.70 1x1gA5 GLY 22 H 0.42 0.53 0.34 -0.55 8.43 9.17 1x1gA5 GLY 22 HA2 0.34 0.01 0.36 -0.51 4.01 4.21 1x1gA5 GLY 22 HA3 0.56 0.08 0.64 -0.51 4.01 4.79 1x1gA5 TYR 23 H 0.44 0.15 0.22 -0.55 8.29 8.55 1x1gA5 TYR 23 HA 0.18 0.12 1.11 -0.75 4.56 5.23 1x1gA5 TYR 23 HB2 0.12 -0.03 0.16 -0.04 3.06 3.27 1x1gA5 TYR 23 HB3 0.11 0.03 -0.05 -0.04 2.98 3.03 1x1gA5 TYR 23 HD2 0.12 -0.04 -0.11 -0.04 7.15 7.07 1x1gA5 TYR 23 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 1x1gA5 LEU 24 H 0.24 0.83 0.49 -0.55 8.37 9.39 1x1gA5 LEU 24 HA 0.01 0.23 0.93 -0.75 4.35 4.77 1x1gA5 LEU 24 HB2 -0.60 -0.03 0.03 -0.04 1.64 1.00 1x1gA5 LEU 24 HB3 -0.37 0.03 0.22 -0.04 1.64 1.47 1x1gA5 LEU 24 HG -0.50 -0.12 -0.50 -0.04 1.64 0.48 1x1gA5 LEU 24 HD13 -1.58 -0.00 -0.15 -0.04 0.93 -0.84 1x1gA5 LEU 24 HD23 -0.36 -0.02 0.03 -0.04 0.89 0.50 1x1gA5 ALA 25 H 0.03 0.15 0.20 -0.55 8.40 8.23 1x1gA5 ALA 25 HA 0.17 0.31 0.92 -0.75 4.34 4.98 1x1gA5 ALA 25 HB3 0.30 -0.00 -0.09 -0.04 1.41 1.58 1x1gA5 LYS 26 H 0.09 0.41 0.10 -0.55 8.42 8.47 1x1gA5 LYS 26 HA -0.19 0.19 0.85 -0.75 4.32 4.40 1x1gA5 LYS 26 HB2 0.23 -0.04 -0.03 -0.04 1.87 1.99 1x1gA5 LYS 26 HB3 -0.03 0.05 0.09 -0.04 1.79 1.85 1x1gA5 LYS 26 HG2 -0.14 -0.05 -0.23 -0.04 1.46 1.01 1x1gA5 LYS 26 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.33 1x1gA5 LYS 26 HD2 -0.39 -0.04 -0.09 -0.04 1.69 1.13 1x1gA5 LYS 26 HD3 -0.21 0.04 -0.09 -0.04 1.68 1.38 1x1gA5 LYS 26 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1x1gA5 LYS 26 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1x1gA5 GLN 27 H -0.90 0.38 0.25 -0.55 8.47 7.65 1x1gA5 GLN 27 HA -1.09 0.06 0.47 -0.75 4.36 3.05 1x1gA5 GLN 27 HB2 -3.08 -0.02 0.16 -0.04 2.15 -0.83 1x1gA5 GLN 27 HB3 -0.85 -0.12 0.23 -0.04 2.02 1.25 1x1gA5 GLN 27 HG2 -0.60 0.15 -0.16 -0.04 2.40 1.75 1x1gA5 GLN 27 HG3 -1.04 -0.03 0.06 -0.04 2.39 1.33 1x1gA5 GLN 27 HE21 -0.13 0.00 -0.04 -0.04 6.97 6.77 1x1gA5 GLN 27 HE22 -0.17 0.01 0.03 -0.04 7.69 7.51 1x1gA5 GLY 28 H -0.29 0.03 -0.07 -0.55 8.43 7.55 1x1gA5 GLY 28 HA2 -0.10 -0.02 0.28 -0.51 4.01 3.66 1x1gA5 GLY 28 HA3 -0.11 0.06 0.23 -0.51 4.01 3.69 1x1gA5 HIS 29 H -0.04 0.01 -0.04 -0.55 8.41 7.79 1x1gA5 HIS 29 HA -0.12 0.04 0.25 -0.75 4.63 4.04 1x1gA5 HIS 29 HB2 -0.12 -0.04 0.08 -0.04 3.26 3.15 1x1gA5 HIS 29 HB3 -0.10 -0.01 0.14 -0.04 3.20 3.20 1x1gA5 HIS 29 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.86 1x1gA5 HIS 29 HE1 -0.03 0.04 -0.12 -0.04 7.75 7.60 1x1gA5 LYS 30 H 0.12 -0.03 0.16 -0.55 8.42 8.12 1x1gA5 LYS 30 HA -0.02 0.08 0.55 -0.75 4.32 4.18 1x1gA5 LYS 30 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.79 1x1gA5 LYS 30 HB3 -0.04 0.10 -0.12 -0.04 1.79 1.69 1x1gA5 LYS 30 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.39 1x1gA5 LYS 30 HG3 -0.00 -0.01 0.22 -0.04 1.46 1.63 1x1gA5 LYS 30 HD2 0.00 0.00 -0.18 -0.04 1.69 1.48 1x1gA5 LYS 30 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1x1gA5 LYS 30 HE2 -0.01 0.10 0.14 -0.04 2.99 3.19 1x1gA5 LYS 30 HE3 0.01 -0.09 0.06 -0.04 2.99 2.92 1x1gA5 ARG 31 H 0.03 0.15 0.14 -0.55 8.46 8.24 1x1gA5 ARG 31 HA 0.04 0.16 0.62 -0.75 4.34 4.40 1x1gA5 ARG 31 HB2 0.01 -0.03 -0.11 -0.04 1.90 1.74 1x1gA5 ARG 31 HB3 0.02 -0.00 -0.04 -0.04 1.80 1.73 1x1gA5 ARG 31 HG2 0.02 -0.03 0.12 -0.04 1.67 1.74 1x1gA5 ARG 31 HG3 0.02 0.23 0.07 -0.04 1.67 1.95 1x1gA5 ARG 31 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1x1gA5 ARG 31 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1x1gA5 LYS 32 H 0.01 0.17 0.15 -0.55 8.42 8.20 1x1gA5 LYS 32 HA 0.03 0.12 0.78 -0.75 4.32 4.50 1x1gA5 LYS 32 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 1x1gA5 LYS 32 HB3 0.03 0.04 -0.17 -0.04 1.79 1.65 1x1gA5 LYS 32 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1x1gA5 LYS 32 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 1x1gA5 LYS 32 HD2 0.02 -0.08 -0.12 -0.04 1.69 1.48 1x1gA5 LYS 32 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1x1gA5 LYS 32 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1x1gA5 LYS 32 HE3 0.03 -0.00 0.00 -0.04 2.99 2.97 1x1gA5 ASN 33 H 0.05 0.18 0.14 -0.55 8.53 8.35 1x1gA5 ASN 33 HA 0.01 -0.02 0.26 -0.75 4.76 4.25 1x1gA5 ASN 33 HB2 0.24 -0.01 0.10 -0.04 2.88 3.17 1x1gA5 ASN 33 HB3 0.33 -0.07 0.02 -0.04 2.79 3.03 1x1gA5 ASN 33 HD21 0.01 -0.11 0.02 -0.04 7.03 6.90 1x1gA5 ASN 33 HD22 0.00 0.08 -0.00 -0.04 7.74 7.77 1x1gA5 TRP 34 H 0.23 0.16 -0.16 -0.55 7.97 7.65 1x1gA5 TRP 34 HA -0.01 0.24 0.56 -0.75 4.62 4.66 1x1gA5 TRP 34 HB2 -0.02 -0.04 -0.09 -0.04 3.23 3.04 1x1gA5 TRP 34 HB3 -0.02 -0.03 -0.18 -0.04 3.23 2.96 1x1gA5 TRP 34 HD1 -0.05 -0.22 -0.57 -0.04 7.22 6.34 1x1gA5 TRP 34 HE1 -0.09 -0.06 -0.13 -0.04 10.20 9.87 1x1gA5 TRP 34 HE3 -0.05 -0.05 -0.15 -0.04 7.59 7.30 1x1gA5 TRP 34 HZ2 -0.14 0.00 -0.05 -0.04 7.44 7.21 1x1gA5 TRP 34 HZ3 -0.12 -0.00 -0.20 -0.04 7.13 6.77 1x1gA5 TRP 34 HH2 -0.06 0.02 -0.15 -0.04 7.19 6.95 1x1gA5 LYS 35 H 0.08 0.37 -0.10 -0.55 8.42 8.22 1x1gA5 LYS 35 HA 0.11 0.11 0.84 -0.75 4.32 4.63 1x1gA5 LYS 35 HB2 0.03 0.09 -0.07 -0.04 1.87 1.88 1x1gA5 LYS 35 HB3 0.05 0.07 -0.04 -0.04 1.79 1.83 1x1gA5 LYS 35 HG2 0.06 -0.02 0.10 -0.04 1.46 1.56 1x1gA5 LYS 35 HG3 0.06 0.06 -0.08 -0.04 1.46 1.46 1x1gA5 LYS 35 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1x1gA5 LYS 35 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1x1gA5 LYS 35 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1x1gA5 LYS 35 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 1x1gA5 VAL 36 H 0.10 0.12 0.12 -0.55 8.24 8.04 1x1gA5 VAL 36 HA 0.16 0.12 0.54 -0.75 4.13 4.20 1x1gA5 VAL 36 HB 0.10 -0.02 0.14 -0.04 2.12 2.30 1x1gA5 VAL 36 HG13 0.22 -0.01 -0.17 -0.04 0.97 0.97 1x1gA5 VAL 36 HG23 0.10 -0.01 -0.08 -0.04 0.95 0.92 1x1gA5 ARG 37 H 0.24 1.01 0.53 -0.55 8.46 9.69 1x1gA5 ARG 37 HA 0.14 0.16 0.91 -0.75 4.34 4.80 1x1gA5 ARG 37 HB2 0.02 0.09 -0.12 -0.04 1.90 1.85 1x1gA5 ARG 37 HB3 0.21 -0.08 0.03 -0.04 1.80 1.91 1x1gA5 ARG 37 HG2 -0.72 -0.07 -0.21 -0.04 1.67 0.63 1x1gA5 ARG 37 HG3 -0.12 0.09 -0.18 -0.04 1.67 1.41 1x1gA5 ARG 37 HD2 0.02 -0.24 -0.43 -0.04 3.22 2.52 1x1gA5 ARG 37 HD3 0.01 0.07 -0.32 -0.04 3.22 2.94 1x1gA5 ARG 38 H 0.07 0.49 0.30 -0.55 8.46 8.76 1x1gA5 ARG 38 HA -0.46 0.04 0.72 -0.75 4.34 3.89 1x1gA5 ARG 38 HB2 -0.57 -0.00 0.10 -0.04 1.90 1.38 1x1gA5 ARG 38 HB3 -0.02 -0.01 0.22 -0.04 1.80 1.95 1x1gA5 ARG 38 HG2 -0.07 -0.03 -0.14 -0.04 1.67 1.39 1x1gA5 ARG 38 HG3 -0.32 0.17 -0.15 -0.04 1.67 1.33 1x1gA5 ARG 38 HD2 -0.51 -0.03 -0.08 -0.04 3.22 2.56 1x1gA5 ARG 38 HD3 -0.35 -0.00 -0.03 -0.04 3.22 2.79 1x1gA5 PHE 39 H 0.15 0.32 0.56 -0.55 8.34 8.81 1x1gA5 PHE 39 HA 0.14 0.10 0.94 -0.75 4.62 5.04 1x1gA5 PHE 39 HB2 -0.41 -0.02 0.12 -0.04 3.15 2.79 1x1gA5 PHE 39 HB3 -0.43 0.04 -0.13 -0.04 3.06 2.49 1x1gA5 PHE 39 HD2 -0.02 0.15 -0.09 -0.04 7.28 7.28 1x1gA5 PHE 39 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.16 1x1gA5 PHE 39 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.74 1x1gA5 VAL 40 H 0.25 0.98 0.49 -0.55 8.24 9.41 1x1gA5 VAL 40 HA 0.43 0.12 1.14 -0.75 4.13 5.06 1x1gA5 VAL 40 HB 0.23 -0.04 -0.07 -0.04 2.12 2.20 1x1gA5 VAL 40 HG13 0.25 -0.06 -0.01 -0.04 0.97 1.10 1x1gA5 VAL 40 HG23 0.14 0.00 0.02 -0.04 0.95 1.07 1x1gA5 LEU 41 H 0.26 0.76 0.50 -0.55 8.37 9.35 1x1gA5 LEU 41 HA 0.24 0.18 1.17 -0.75 4.35 5.18 1x1gA5 LEU 41 HB2 0.14 -0.00 0.03 -0.04 1.64 1.76 1x1gA5 LEU 41 HB3 -0.02 -0.22 0.14 -0.04 1.64 1.50 1x1gA5 LEU 41 HG 0.52 -0.03 -0.06 -0.04 1.64 2.02 1x1gA5 LEU 41 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.78 1x1gA5 LEU 41 HD23 0.10 0.05 0.08 -0.04 0.89 1.07 1x1gA5 ARG 42 H 0.11 0.54 0.39 -0.55 8.46 8.94 1x1gA5 ARG 42 HA 0.04 0.24 0.86 -0.75 4.34 4.72 1x1gA5 ARG 42 HB2 0.10 -0.00 -0.08 -0.04 1.90 1.88 1x1gA5 ARG 42 HB3 0.05 -0.09 -0.28 -0.04 1.80 1.44 1x1gA5 ARG 42 HG2 0.05 0.07 -0.30 -0.04 1.67 1.45 1x1gA5 ARG 42 HG3 0.10 -0.18 -0.58 -0.04 1.67 0.97 1x1gA5 ARG 42 HD2 0.02 0.00 -0.08 -0.04 3.22 3.13 1x1gA5 ARG 42 HD3 0.01 0.23 -0.03 -0.04 3.22 3.39 1x1gA5 LYS 43 H 0.03 0.27 0.09 -0.55 8.42 8.26 1x1gA5 LYS 43 HA 0.04 -0.04 0.70 -0.75 4.32 4.27 1x1gA5 LYS 43 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 1x1gA5 LYS 43 HB3 0.00 0.03 -0.24 -0.04 1.79 1.54 1x1gA5 LYS 43 HG2 -0.00 0.11 -0.09 -0.04 1.46 1.44 1x1gA5 LYS 43 HG3 0.01 -0.05 -0.05 -0.04 1.46 1.32 1x1gA5 LYS 43 HD2 -0.00 -0.02 -0.10 -0.04 1.69 1.52 1x1gA5 LYS 43 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.57 1x1gA5 LYS 43 HE2 -0.02 0.03 -0.10 -0.04 2.99 2.86 1x1gA5 LYS 43 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1x1gA5 ASP 44 H 0.04 -0.00 -0.43 -0.55 8.40 7.46 1x1gA5 ASP 44 HA 0.04 -0.08 0.34 -0.75 4.63 4.18 1x1gA5 ASP 44 HB2 0.02 -0.02 0.02 -0.04 2.71 2.68 1x1gA5 ASP 44 HB3 0.02 0.11 -0.10 -0.04 2.70 2.69 1x1gA5 PRO 45 HA 0.09 0.01 0.33 -0.51 4.44 4.36 1x1gA5 PRO 45 HB2 0.45 -0.02 -0.13 -0.04 2.28 2.53 1x1gA5 PRO 45 HB3 0.16 0.01 0.01 -0.04 2.02 2.16 1x1gA5 PRO 45 HG2 -0.01 -0.03 -0.07 -0.04 2.03 1.88 1x1gA5 PRO 45 HG3 -0.00 -0.03 -0.17 -0.04 2.03 1.79 1x1gA5 PRO 45 HD2 0.02 0.00 -0.56 -0.04 3.68 3.10 1x1gA5 PRO 45 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 1x1gA5 ALA 46 H 0.10 0.17 0.11 -0.55 8.40 8.25 1x1gA5 ALA 46 HA 0.05 0.29 0.86 -0.75 4.34 4.78 1x1gA5 ALA 46 HB3 -0.06 0.00 0.17 -0.04 1.41 1.48 1x1gA5 PHE 47 H 0.15 0.47 0.08 -0.55 8.34 8.48 1x1gA5 PHE 47 HA -0.11 0.02 0.67 -0.75 4.62 4.44 1x1gA5 PHE 47 HB2 0.04 0.24 -0.23 -0.04 3.15 3.15 1x1gA5 PHE 47 HB3 0.13 -0.02 -0.17 -0.04 3.06 2.95 1x1gA5 PHE 47 HD2 -0.02 -0.01 -0.49 -0.04 7.28 6.72 1x1gA5 PHE 47 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1x1gA5 PHE 47 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 1x1gA5 LEU 48 H -0.17 0.41 0.13 -0.55 8.37 8.20 1x1gA5 LEU 48 HA 0.12 0.25 0.99 -0.75 4.35 4.95 1x1gA5 LEU 48 HB2 0.03 0.03 -0.04 -0.04 1.64 1.63 1x1gA5 LEU 48 HB3 -0.48 -0.03 0.05 -0.04 1.64 1.13 1x1gA5 LEU 48 HG 0.27 -0.03 -0.28 -0.04 1.64 1.56 1x1gA5 LEU 48 HD13 0.48 -0.04 -0.15 -0.04 0.93 1.18 1x1gA5 LEU 48 HD23 0.31 -0.03 -0.10 -0.04 0.89 1.03 1x1gA5 HIS 49 H 0.16 0.35 0.21 -0.55 8.41 8.59 1x1gA5 HIS 49 HA -0.51 0.09 1.01 -0.75 4.63 4.46 1x1gA5 HIS 49 HB2 -0.14 0.02 0.02 -0.04 3.26 3.13 1x1gA5 HIS 49 HB3 -0.52 0.05 0.11 -0.04 3.20 2.79 1x1gA5 HIS 49 HD2 -0.04 -0.04 -0.43 -0.04 6.97 6.42 1x1gA5 HIS 49 HE1 -0.17 0.03 -0.07 -0.04 7.75 7.49 1x1gA5 TYR 50 H -1.12 0.12 0.15 -0.55 8.29 6.89 1x1gA5 TYR 50 HA -0.19 0.37 0.94 -0.75 4.56 4.92 1x1gA5 TYR 50 HB2 -0.72 -0.04 -0.06 -0.04 3.06 2.20 1x1gA5 TYR 50 HB3 -1.44 0.03 -0.16 -0.04 2.98 1.37 1x1gA5 TYR 50 HD2 -0.46 0.04 -0.31 -0.04 7.15 6.38 1x1gA5 TYR 50 HE2 -0.04 0.07 -0.14 -0.04 6.85 6.69 1x1gA5 TYR 51 H 0.09 0.41 0.25 -0.55 8.29 8.49 1x1gA5 TYR 51 HA 0.05 -0.08 0.71 -0.75 4.56 4.48 1x1gA5 TYR 51 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.95 1x1gA5 TYR 51 HB3 0.01 0.11 0.00 -0.04 2.98 3.07 1x1gA5 TYR 51 HD2 -0.03 0.18 -0.32 -0.04 7.15 6.95 1x1gA5 TYR 51 HE2 -0.04 -0.00 -0.30 -0.04 6.85 6.47 1x1gA5 ASP 52 H 0.13 0.19 0.16 -0.55 8.40 8.33 1x1gA5 ASP 52 HA 0.08 0.20 0.74 -0.75 4.63 4.90 1x1gA5 ASP 52 HB2 0.05 0.07 0.13 -0.04 2.71 2.92 1x1gA5 ASP 52 HB3 0.07 0.03 0.20 -0.04 2.70 2.96 1x1gA5 PRO 53 HA 0.13 0.18 0.50 -0.51 4.44 4.74 1x1gA5 PRO 53 HB2 0.13 0.05 0.03 -0.04 2.28 2.45 1x1gA5 PRO 53 HB3 0.31 -0.00 0.09 -0.04 2.02 2.37 1x1gA5 PRO 53 HG2 0.14 0.05 0.03 -0.04 2.03 2.21 1x1gA5 PRO 53 HG3 0.29 -0.08 -0.06 -0.04 2.03 2.14 1x1gA5 PRO 53 HD2 0.10 0.12 0.35 -0.04 3.68 4.21 1x1gA5 PRO 53 HD3 0.14 0.15 0.54 -0.04 3.65 4.44 1x1gA5 SER 54 H 0.08 -0.02 -0.25 -0.55 8.46 7.72 1x1gA5 SER 54 HA 0.05 0.14 0.57 -0.75 4.49 4.50 1x1gA5 SER 54 HB2 0.05 -0.02 0.08 -0.04 3.95 4.02 1x1gA5 SER 54 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 1x1gA5 LYS 55 H 0.06 0.00 -0.29 -0.55 8.42 7.64 1x1gA5 LYS 55 HA 0.04 0.20 0.73 -0.75 4.32 4.54 1x1gA5 LYS 55 HB2 0.06 -0.05 0.07 -0.04 1.87 1.90 1x1gA5 LYS 55 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 1x1gA5 LYS 55 HG2 0.03 0.02 -0.14 -0.04 1.46 1.33 1x1gA5 LYS 55 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 1x1gA5 LYS 55 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1x1gA5 LYS 55 HD3 0.03 0.05 0.05 -0.04 1.68 1.77 1x1gA5 LYS 55 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 1x1gA5 LYS 55 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1x1gA5 GLU 56 H 0.04 0.14 0.02 -0.55 8.60 8.25 1x1gA5 GLU 56 HA 0.04 0.16 0.70 -0.75 4.29 4.44 1x1gA5 GLU 56 HB2 0.02 -0.04 -0.02 -0.04 2.09 2.02 1x1gA5 GLU 56 HB3 0.02 -0.02 0.04 -0.04 1.99 1.99 1x1gA5 GLU 56 HG2 0.02 -0.05 0.02 -0.04 2.34 2.28 1x1gA5 GLU 56 HG3 0.03 0.36 0.07 -0.04 2.34 2.77 1x1gA5 GLU 57 H 0.04 0.35 0.16 -0.55 8.60 8.61 1x1gA5 GLU 57 HA 0.02 0.16 0.63 -0.75 4.29 4.35 1x1gA5 GLU 57 HB2 0.04 -0.00 -0.26 -0.04 2.09 1.83 1x1gA5 GLU 57 HB3 0.06 0.05 0.01 -0.04 1.99 2.08 1x1gA5 GLU 57 HG2 0.03 0.00 0.05 -0.04 2.34 2.38 1x1gA5 GLU 57 HG3 0.02 -0.08 0.21 -0.04 2.34 2.45 1x1gA5 ASN 58 H 0.02 0.18 0.12 -0.55 8.53 8.30 1x1gA5 ASN 58 HA -0.02 0.20 0.72 -0.75 4.76 4.90 1x1gA5 ASN 58 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 1x1gA5 ASN 58 HB3 -0.01 0.01 0.21 -0.04 2.79 2.96 1x1gA5 ASN 58 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1x1gA5 ASN 58 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1x1gA5 ARG 59 H 0.09 0.08 -0.52 -0.55 8.46 7.56 1x1gA5 ARG 59 HA 0.11 0.24 0.97 -0.75 4.34 4.90 1x1gA5 ARG 59 HB2 0.04 -0.10 -0.00 -0.04 1.90 1.79 1x1gA5 ARG 59 HB3 0.02 0.18 -0.02 -0.04 1.80 1.93 1x1gA5 ARG 59 HG2 0.02 -0.02 -0.32 -0.04 1.67 1.31 1x1gA5 ARG 59 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.57 1x1gA5 ARG 59 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 1x1gA5 ARG 59 HD3 0.00 0.05 0.13 -0.04 3.22 3.37 1x1gA5 PRO 60 HA -0.61 0.13 0.70 -0.51 4.44 4.15 1x1gA5 PRO 60 HB2 -0.54 -0.09 0.09 -0.04 2.28 1.70 1x1gA5 PRO 60 HB3 -1.29 0.07 0.18 -0.04 2.02 0.94 1x1gA5 PRO 60 HG2 -0.12 0.11 0.09 -0.04 2.03 2.08 1x1gA5 PRO 60 HG3 -0.21 -0.01 0.08 -0.04 2.03 1.85 1x1gA5 PRO 60 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 1x1gA5 PRO 60 HD3 0.08 0.16 0.21 -0.04 3.65 4.06 1x1gA5 VAL 61 H -0.22 0.20 0.13 -0.55 8.24 7.80 1x1gA5 VAL 61 HA 0.01 0.15 0.52 -0.75 4.13 4.06 1x1gA5 VAL 61 HB 0.28 -0.03 -0.06 -0.04 2.12 2.27 1x1gA5 VAL 61 HG13 0.05 0.01 0.03 -0.04 0.97 1.03 1x1gA5 VAL 61 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 1x1gA5 GLY 62 H -0.51 -0.01 -0.20 -0.55 8.43 7.16 1x1gA5 GLY 62 HA2 -0.08 0.19 0.43 -0.51 4.01 4.04 1x1gA5 GLY 62 HA3 0.03 -0.05 0.33 -0.51 4.01 3.80 1x1gA5 GLY 63 H -0.20 0.08 0.04 -0.55 8.43 7.80 1x1gA5 GLY 63 HA2 -0.65 0.13 0.56 -0.51 4.01 3.54 1x1gA5 GLY 63 HA3 -1.19 0.16 0.89 -0.51 4.01 3.36 1x1gA5 PHE 64 H -0.25 0.37 0.27 -0.55 8.34 8.18 1x1gA5 PHE 64 HA -0.05 0.20 0.96 -0.75 4.62 4.98 1x1gA5 PHE 64 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.16 1x1gA5 PHE 64 HB3 -0.16 -0.03 -0.03 -0.04 3.06 2.80 1x1gA5 PHE 64 HD2 -0.06 0.01 0.00 -0.04 7.28 7.19 1x1gA5 PHE 64 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.36 1x1gA5 PHE 64 HZ 0.07 0.00 -0.08 -0.04 7.32 7.28 1x1gA5 SER 65 H 0.10 0.09 0.15 -0.55 8.46 8.26 1x1gA5 SER 65 HA -0.82 0.12 0.58 -0.75 4.49 3.63 1x1gA5 SER 65 HB2 -0.41 -0.08 0.08 -0.04 3.95 3.50 1x1gA5 SER 65 HB3 -0.20 0.05 0.11 -0.04 3.93 3.86 1x1gA5 LEU 66 H -0.59 0.25 0.22 -0.55 8.37 7.70 1x1gA5 LEU 66 HA -0.07 0.19 0.76 -0.75 4.35 4.48 1x1gA5 LEU 66 HB2 -0.18 0.02 -0.15 -0.04 1.64 1.29 1x1gA5 LEU 66 HB3 -0.08 0.05 -0.08 -0.04 1.64 1.49 1x1gA5 LEU 66 HG -0.35 -0.10 -0.26 -0.04 1.64 0.88 1x1gA5 LEU 66 HD13 -0.05 0.02 -0.28 -0.04 0.93 0.57 1x1gA5 LEU 66 HD23 -0.31 0.02 -0.17 -0.04 0.89 0.38 1x1gA5 ARG 67 H -0.29 0.03 0.12 -0.55 8.46 7.76 1x1gA5 ARG 67 HA -0.08 0.23 0.31 -0.75 4.34 4.05 1x1gA5 ARG 67 HB2 -0.16 -0.15 0.19 -0.04 1.90 1.74 1x1gA5 ARG 67 HB3 -0.06 0.08 0.05 -0.04 1.80 1.83 1x1gA5 ARG 67 HG2 -0.14 -0.06 0.17 -0.04 1.67 1.61 1x1gA5 ARG 67 HG3 -0.05 -0.03 0.10 -0.04 1.67 1.65 1x1gA5 ARG 67 HD2 -0.04 0.11 0.11 -0.04 3.22 3.37 1x1gA5 ARG 67 HD3 -0.05 0.12 0.09 -0.04 3.22 3.34 1x1gA5 GLY 68 H -0.06 -0.03 -0.18 -0.55 8.43 7.61 1x1gA5 GLY 68 HA2 -0.00 0.25 0.65 -0.51 4.01 4.40 1x1gA5 GLY 68 HA3 0.00 -0.08 0.37 -0.51 4.01 3.79 1x1gA5 SER 69 H 0.01 0.72 -0.43 -0.55 8.46 8.21 1x1gA5 SER 69 HA 0.07 0.04 0.92 -0.75 4.49 4.77 1x1gA5 SER 69 HB2 0.08 0.14 0.02 -0.04 3.95 4.15 1x1gA5 SER 69 HB3 0.19 -0.11 0.03 -0.04 3.93 3.99 1x1gA5 LEU 70 H 0.09 0.17 0.04 -0.55 8.37 8.13 1x1gA5 LEU 70 HA 0.03 0.15 0.60 -0.75 4.35 4.38 1x1gA5 LEU 70 HB2 0.02 0.14 -0.24 -0.04 1.64 1.51 1x1gA5 LEU 70 HB3 0.00 -0.09 0.02 -0.04 1.64 1.53 1x1gA5 LEU 70 HG -0.01 -0.02 -0.03 -0.04 1.64 1.55 1x1gA5 LEU 70 HD13 -0.02 0.03 -0.26 -0.04 0.93 0.64 1x1gA5 LEU 70 HD23 0.01 -0.00 0.13 -0.04 0.89 0.98 1x1gA5 VAL 71 H 0.02 0.32 0.18 -0.55 8.24 8.22 1x1gA5 VAL 71 HA 0.08 0.23 1.08 -0.75 4.13 4.77 1x1gA5 VAL 71 HB 0.10 0.00 -0.16 -0.04 2.12 2.01 1x1gA5 VAL 71 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1x1gA5 VAL 71 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 1x1gA5 SER 72 H 0.10 0.77 0.39 -0.55 8.46 9.17 1x1gA5 SER 72 HA 0.03 0.15 0.74 -0.75 4.49 4.65 1x1gA5 SER 72 HB2 -0.03 -0.07 -0.09 -0.04 3.95 3.72 1x1gA5 SER 72 HB3 0.01 0.11 0.07 -0.04 3.93 4.08 1x1gA5 ALA 73 H 0.05 0.15 0.18 -0.55 8.40 8.23 1x1gA5 ALA 73 HA 0.17 0.17 0.99 -0.75 4.34 4.92 1x1gA5 ALA 73 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1x1gA5 LEU 74 H 0.12 0.51 0.17 -0.55 8.37 8.62 1x1gA5 LEU 74 HA 0.09 0.11 0.90 -0.75 4.35 4.69 1x1gA5 LEU 74 HB2 0.09 0.23 0.05 -0.04 1.64 1.97 1x1gA5 LEU 74 HB3 0.11 0.04 0.01 -0.04 1.64 1.76 1x1gA5 LEU 74 HG 0.17 -0.13 -0.25 -0.04 1.64 1.38 1x1gA5 LEU 74 HD13 0.23 -0.03 -0.15 -0.04 0.93 0.94 1x1gA5 LEU 74 HD23 0.27 0.00 -0.21 -0.04 0.89 0.90 1x1gA5 GLU 75 H 0.05 0.30 0.23 -0.55 8.60 8.64 1x1gA5 GLU 75 HA 0.03 0.13 0.33 -0.75 4.29 4.02 1x1gA5 GLU 75 HB2 0.04 -0.03 -0.38 -0.04 2.09 1.67 1x1gA5 GLU 75 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1x1gA5 GLU 75 HG2 0.03 0.20 0.34 -0.04 2.34 2.87 1x1gA5 GLU 75 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 1x1gA5 ASP 76 H 0.02 0.15 0.03 -0.55 8.40 8.05 1x1gA5 ASP 76 HA 0.01 0.01 0.37 -0.75 4.63 4.27 1x1gA5 ASP 76 HB2 0.02 0.00 -0.44 -0.04 2.71 2.25 1x1gA5 ASP 76 HB3 0.02 0.05 0.19 -0.04 2.70 2.92 1x1gA5 ASN 77 H 0.03 0.78 0.06 -0.55 8.53 8.85 1x1gA5 ASN 77 HA 0.01 0.07 0.66 -0.75 4.76 4.75 1x1gA5 ASN 77 HB2 0.03 -0.04 0.06 -0.04 2.88 2.89 1x1gA5 ASN 77 HB3 0.03 0.02 -0.07 -0.04 2.79 2.74 1x1gA5 ASN 77 HD21 0.03 -0.10 -0.19 -0.04 7.03 6.73 1x1gA5 ASN 77 HD22 0.02 0.02 -0.10 -0.04 7.74 7.64 1x1gA5 GLY 78 H 0.00 0.09 0.05 -0.55 8.43 8.03 1x1gA5 GLY 78 HA2 -0.01 0.02 0.23 -0.51 4.01 3.75 1x1gA5 GLY 78 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 1x1gA5 VAL 79 H -0.02 0.04 0.06 -0.55 8.24 7.77 1x1gA5 VAL 79 HA -0.03 0.09 0.51 -0.75 4.13 3.94 1x1gA5 VAL 79 HB -0.02 -0.09 0.10 -0.04 2.12 2.07 1x1gA5 VAL 79 HG13 -0.03 0.09 -0.07 -0.04 0.97 0.92 1x1gA5 VAL 79 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 1x1gA5 PRO 80 HA -0.00 0.09 0.34 -0.51 4.44 4.37 1x1gA5 PRO 80 HB2 -0.35 -0.00 0.02 -0.04 2.28 1.90 1x1gA5 PRO 80 HB3 -0.10 0.02 0.03 -0.04 2.02 1.92 1x1gA5 PRO 80 HG2 -0.35 0.01 -0.08 -0.04 2.03 1.57 1x1gA5 PRO 80 HG3 -0.28 -0.01 -0.01 -0.04 2.03 1.69 1x1gA5 PRO 80 HD2 -0.07 0.17 0.06 -0.04 3.68 3.80 1x1gA5 PRO 80 HD3 -0.05 0.18 0.18 -0.04 3.65 3.92 1x1gA5 THR 81 H 0.03 0.06 0.06 -0.55 8.28 7.88 1x1gA5 THR 81 HA 0.00 0.03 0.34 -0.75 4.39 4.01 1x1gA5 THR 81 HB 0.06 -0.03 0.13 -0.04 4.32 4.44 1x1gA5 THR 81 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 1x1gA5 GLY 82 H -0.01 0.09 0.12 -0.55 8.43 8.08 1x1gA5 GLY 82 HA2 -0.02 0.02 0.32 -0.51 4.01 3.82 1x1gA5 GLY 82 HA3 -0.01 -0.08 0.31 -0.51 4.01 3.72 1x1gA5 VAL 83 H -0.04 0.09 0.28 -0.55 8.24 8.01 1x1gA5 VAL 83 HA -0.11 -0.16 0.35 -0.75 4.13 3.45 1x1gA5 VAL 83 HB -0.09 0.21 -0.55 -0.04 2.12 1.65 1x1gA5 VAL 83 HG13 0.03 0.02 -0.30 -0.04 0.97 0.68 1x1gA5 VAL 83 HG23 -0.26 -0.05 -0.07 -0.04 0.95 0.53 1x1gA5 LYS 84 H -0.22 -0.01 -0.01 -0.55 8.42 7.63 1x1gA5 LYS 84 HA -0.08 0.06 0.28 -0.75 4.32 3.84 1x1gA5 LYS 84 HB2 -0.21 -0.12 0.10 -0.04 1.87 1.60 1x1gA5 LYS 84 HB3 -0.09 0.03 -0.01 -0.04 1.79 1.68 1x1gA5 LYS 84 HG2 -0.25 -0.05 0.02 -0.04 1.46 1.14 1x1gA5 LYS 84 HG3 -0.30 -0.00 -0.01 -0.04 1.46 1.11 1x1gA5 LYS 84 HD2 -0.06 0.03 0.00 -0.04 1.69 1.62 1x1gA5 LYS 84 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.57 1x1gA5 LYS 84 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x1gA5 LYS 84 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1x1gA5 GLY 85 H -0.00 -0.10 -0.20 -0.55 8.43 7.58 1x1gA5 GLY 85 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 1x1gA5 GLY 85 HA3 0.12 -0.14 0.28 -0.51 4.01 3.77 1x1gA5 ASN 86 H 0.00 0.03 -0.08 -0.55 8.53 7.93 1x1gA5 ASN 86 HA -0.01 0.03 0.36 -0.75 4.76 4.39 1x1gA5 ASN 86 HB2 -0.05 -0.01 0.05 -0.04 2.88 2.83 1x1gA5 ASN 86 HB3 -0.03 0.40 0.11 -0.04 2.79 3.23 1x1gA5 ASN 86 HD21 -0.02 0.06 -0.55 -0.04 7.03 6.47 1x1gA5 ASN 86 HD22 -0.04 -0.04 -0.07 -0.04 7.74 7.55 1x1gA5 VAL 87 H -0.13 0.11 0.05 -0.55 8.24 7.72 1x1gA5 VAL 87 HA -0.42 0.14 0.63 -0.75 4.13 3.72 1x1gA5 VAL 87 HB -0.62 -0.06 0.16 -0.04 2.12 1.56 1x1gA5 VAL 87 HG13 -2.33 -0.01 -0.06 -0.04 0.97 -1.48 1x1gA5 VAL 87 HG23 -0.13 0.02 -0.07 -0.04 0.95 0.72 1x1gA5 GLN 88 H -0.26 0.21 0.17 -0.55 8.47 8.04 1x1gA5 GLN 88 HA -0.08 0.21 0.36 -0.75 4.36 4.09 1x1gA5 GLN 88 HB2 -0.06 -0.13 0.12 -0.04 2.15 2.04 1x1gA5 GLN 88 HB3 -0.09 0.22 -0.15 -0.04 2.02 1.96 1x1gA5 GLN 88 HG2 -0.10 0.07 -0.14 -0.04 2.40 2.19 1x1gA5 GLN 88 HG3 -0.15 -0.10 -0.12 -0.04 2.39 1.98 1x1gA5 GLN 88 HE21 -0.09 0.00 -0.08 -0.04 6.97 6.76 1x1gA5 GLN 88 HE22 -0.05 -0.01 -0.07 -0.04 7.69 7.52 1x1gA5 GLY 89 H -0.04 0.22 0.04 -0.55 8.43 8.10 1x1gA5 GLY 89 HA2 -0.02 0.03 0.40 -0.51 4.01 3.91 1x1gA5 GLY 89 HA3 -0.03 0.09 0.69 -0.51 4.01 4.26 1x1gA5 ASN 90 H -0.01 0.26 -0.19 -0.55 8.53 8.04 1x1gA5 ASN 90 HA 0.04 0.19 0.49 -0.75 4.76 4.72 1x1gA5 ASN 90 HB2 0.06 -0.20 -0.00 -0.04 2.88 2.70 1x1gA5 ASN 90 HB3 0.08 0.09 0.08 -0.04 2.79 3.00 1x1gA5 ASN 90 HD21 0.04 0.10 0.20 -0.04 7.03 7.33 1x1gA5 ASN 90 HD22 0.03 -0.07 0.14 -0.04 7.74 7.79 1x1gA5 LEU 91 H 0.07 -0.00 0.18 -0.55 8.37 8.07 1x1gA5 LEU 91 HA 0.13 -0.07 0.49 -0.75 4.35 4.15 1x1gA5 LEU 91 HB2 0.08 0.14 -0.04 -0.04 1.64 1.78 1x1gA5 LEU 91 HB3 0.06 0.23 0.29 -0.04 1.64 2.19 1x1gA5 LEU 91 HG -0.05 -0.10 0.12 -0.04 1.64 1.56 1x1gA5 LEU 91 HD13 -0.11 -0.09 -0.26 -0.04 0.93 0.43 1x1gA5 LEU 91 HD23 -0.27 -0.03 0.02 -0.04 0.89 0.57 1x1gA5 PHE 92 H -0.15 0.52 0.40 -0.55 8.34 8.55 1x1gA5 PHE 92 HA 0.07 0.04 0.69 -0.75 4.62 4.67 1x1gA5 PHE 92 HB2 0.04 0.28 0.12 -0.04 3.15 3.54 1x1gA5 PHE 92 HB3 0.06 -0.02 -0.32 -0.04 3.06 2.74 1x1gA5 PHE 92 HD2 0.03 0.02 -0.34 -0.04 7.28 6.95 1x1gA5 PHE 92 HE2 -0.07 -0.00 -0.29 -0.04 7.38 6.97 1x1gA5 PHE 92 HZ -0.33 0.00 -0.19 -0.04 7.32 6.76 1x1gA5 LYS 93 H 0.17 0.62 0.28 -0.55 8.42 8.94 1x1gA5 LYS 93 HA -0.19 0.34 0.87 -0.75 4.32 4.59 1x1gA5 LYS 93 HB2 -0.53 -0.10 -0.23 -0.04 1.87 0.97 1x1gA5 LYS 93 HB3 -0.39 0.00 -0.23 -0.04 1.79 1.13 1x1gA5 LYS 93 HG2 -0.07 0.05 -0.18 -0.04 1.46 1.22 1x1gA5 LYS 93 HG3 -0.04 0.02 -0.06 -0.04 1.46 1.35 1x1gA5 LYS 93 HD2 -0.24 -0.04 -0.32 -0.04 1.69 1.05 1x1gA5 LYS 93 HD3 -0.41 -0.06 -0.32 -0.04 1.68 0.85 1x1gA5 LYS 93 HE2 -1.06 0.02 -0.15 -0.04 2.99 1.75 1x1gA5 LYS 93 HE3 -0.19 0.00 -0.12 -0.04 2.99 2.64 1x1gA5 VAL 94 H -0.09 0.10 0.15 -0.55 8.24 7.86 1x1gA5 VAL 94 HA 0.08 0.27 1.19 -0.75 4.13 4.91 1x1gA5 VAL 94 HB 0.05 -0.08 0.21 -0.04 2.12 2.26 1x1gA5 VAL 94 HG13 0.19 0.01 -0.11 -0.04 0.97 1.03 1x1gA5 VAL 94 HG23 0.36 0.03 -0.17 -0.04 0.95 1.13 1x1gA5 ILE 95 H -0.01 0.29 -0.05 -0.55 8.25 7.92 1x1gA5 ILE 95 HA 0.06 0.30 0.58 -0.75 4.18 4.36 1x1gA5 ILE 95 HB -0.05 -0.00 0.02 -0.04 1.89 1.82 1x1gA5 ILE 95 HG12 -0.87 -0.02 -0.29 -0.04 1.49 0.27 1x1gA5 ILE 95 HG13 -0.26 -0.08 -0.26 -0.04 1.21 0.57 1x1gA5 ILE 95 HG23 0.10 -0.00 -0.22 -0.04 0.93 0.77 1x1gA5 ILE 95 HD13 -0.35 0.01 -0.14 -0.04 0.88 0.36 1x1gA5 THR 96 H 0.10 0.43 0.23 -0.55 8.28 8.49 1x1gA5 THR 96 HA 0.12 0.17 0.71 -0.75 4.39 4.63 1x1gA5 THR 96 HB 0.16 -0.03 0.20 -0.04 4.32 4.61 1x1gA5 THR 96 HG23 0.06 0.09 0.02 -0.04 1.22 1.35 1x1gA5 LYS 97 H 0.08 0.23 0.26 -0.55 8.42 8.44 1x1gA5 LYS 97 HA 0.04 0.13 0.42 -0.75 4.32 4.16 1x1gA5 LYS 97 HB2 0.04 0.25 0.28 -0.04 1.87 2.40 1x1gA5 LYS 97 HB3 0.05 -0.10 0.12 -0.04 1.79 1.81 1x1gA5 LYS 97 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 1x1gA5 LYS 97 HG3 0.03 0.01 0.19 -0.04 1.46 1.65 1x1gA5 LYS 97 HD2 0.02 0.03 0.07 -0.04 1.69 1.77 1x1gA5 LYS 97 HD3 0.02 -0.02 0.11 -0.04 1.68 1.76 1x1gA5 LYS 97 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1x1gA5 LYS 97 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1x1gA5 ASP 98 H 0.07 -0.05 -0.59 -0.55 8.40 7.28 1x1gA5 ASP 98 HA 0.02 0.21 0.59 -0.75 4.63 4.70 1x1gA5 ASP 98 HB2 0.05 -0.09 0.03 -0.04 2.71 2.66 1x1gA5 ASP 98 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1x1gA5 ASP 99 H 0.04 0.59 -0.57 -0.55 8.40 7.92 1x1gA5 ASP 99 HA 0.08 0.10 0.18 -0.75 4.63 4.23 1x1gA5 ASP 99 HB2 0.01 0.00 -0.35 -0.04 2.71 2.33 1x1gA5 ASP 99 HB3 -0.03 0.03 0.11 -0.04 2.70 2.76 1x1gA5 THR 100 H 0.01 -0.11 -0.67 -0.55 8.28 6.97 1x1gA5 THR 100 HA -0.21 0.14 0.70 -0.75 4.39 4.27 1x1gA5 THR 100 HB -0.12 -0.12 0.06 -0.04 4.32 4.09 1x1gA5 THR 100 HG23 -0.69 0.01 -0.08 -0.04 1.22 0.41 1x1gA5 HIS 101 H -0.26 0.20 0.14 -0.55 8.41 7.94 1x1gA5 HIS 101 HA -0.25 0.18 0.47 -0.75 4.63 4.28 1x1gA5 HIS 101 HB2 -0.34 -0.01 0.15 -0.04 3.26 3.02 1x1gA5 HIS 101 HB3 -0.52 -0.04 -0.09 -0.04 3.20 2.50 1x1gA5 HIS 101 HD2 -0.11 -0.12 -0.74 -0.04 6.97 5.95 1x1gA5 HIS 101 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1x1gA5 TYR 102 H -0.07 0.67 0.30 -0.55 8.29 8.64 1x1gA5 TYR 102 HA -0.21 0.10 0.79 -0.75 4.56 4.49 1x1gA5 TYR 102 HB2 -0.30 0.07 0.31 -0.04 3.06 3.09 1x1gA5 TYR 102 HB3 -0.26 -0.01 0.03 -0.04 2.98 2.69 1x1gA5 TYR 102 HD2 -0.28 0.13 0.05 -0.04 7.15 7.00 1x1gA5 TYR 102 HE2 -0.16 -0.03 -0.02 -0.04 6.85 6.60 1x1gA5 TYR 103 H -0.04 0.19 0.19 -0.55 8.29 8.08 1x1gA5 TYR 103 HA -0.15 0.25 0.74 -0.75 4.56 4.65 1x1gA5 TYR 103 HB2 -0.26 -0.11 0.24 -0.04 3.06 2.90 1x1gA5 TYR 103 HB3 0.06 0.05 0.05 -0.04 2.98 3.10 1x1gA5 TYR 103 HD2 -0.04 0.00 0.01 -0.04 7.15 7.08 1x1gA5 TYR 103 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 1x1gA5 ILE 104 H -0.58 0.79 0.51 -0.55 8.25 8.42 1x1gA5 ILE 104 HA -0.22 0.27 0.99 -0.75 4.18 4.48 1x1gA5 ILE 104 HB -1.36 0.05 -0.03 -0.04 1.89 0.50 1x1gA5 ILE 104 HG12 -0.40 -0.05 -0.18 -0.04 1.49 0.82 1x1gA5 ILE 104 HG13 -0.30 -0.03 -0.76 -0.04 1.21 0.08 1x1gA5 ILE 104 HG23 -0.60 -0.01 -0.08 -0.04 0.93 0.20 1x1gA5 ILE 104 HD13 -0.25 0.01 -0.14 -0.04 0.88 0.46 1x1gA5 GLN 105 H -0.10 0.05 0.24 -0.55 8.47 8.12 1x1gA5 GLN 105 HA 0.00 0.15 1.12 -0.75 4.36 4.88 1x1gA5 GLN 105 HB2 0.17 0.08 0.03 -0.04 2.15 2.38 1x1gA5 GLN 105 HB3 0.09 -0.12 0.10 -0.04 2.02 2.05 1x1gA5 GLN 105 HG2 -0.00 0.17 -0.02 -0.04 2.40 2.51 1x1gA5 GLN 105 HG3 -0.03 -0.11 0.21 -0.04 2.39 2.43 1x1gA5 GLN 105 HE21 -0.12 0.01 0.09 -0.04 6.97 6.91 1x1gA5 GLN 105 HE22 -0.27 -0.03 0.05 -0.04 7.69 7.39 1x1gA5 ALA 106 H 0.11 0.15 0.18 -0.55 8.40 8.29 1x1gA5 ALA 106 HA 0.11 0.25 0.90 -0.75 4.34 4.84 1x1gA5 ALA 106 HB3 0.26 0.02 -0.14 -0.04 1.41 1.51 1x1gA5 SER 107 H 0.20 0.15 0.14 -0.55 8.46 8.41 1x1gA5 SER 107 HA 0.10 0.12 0.40 -0.75 4.49 4.35 1x1gA5 SER 107 HB2 0.19 -0.06 0.22 -0.04 3.95 4.26 1x1gA5 SER 107 HB3 0.11 0.00 0.02 -0.04 3.93 4.02 1x1gA5 SER 108 H 0.13 -0.04 -0.03 -0.55 8.46 7.97 1x1gA5 SER 108 HA 0.05 0.38 0.86 -0.75 4.49 5.03 1x1gA5 SER 108 HB2 0.06 0.06 -0.05 -0.04 3.95 3.98 1x1gA5 SER 108 HB3 0.06 -0.26 0.09 -0.04 3.93 3.78 1x1gA5 LYS 109 H 0.04 0.24 0.16 -0.55 8.42 8.31 1x1gA5 LYS 109 HA 0.06 0.13 0.44 -0.75 4.32 4.19 1x1gA5 LYS 109 HB2 0.03 0.05 0.15 -0.04 1.87 2.05 1x1gA5 LYS 109 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 1x1gA5 LYS 109 HG2 0.04 -0.01 0.10 -0.04 1.46 1.55 1x1gA5 LYS 109 HG3 0.03 0.09 0.04 -0.04 1.46 1.58 1x1gA5 LYS 109 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1x1gA5 LYS 109 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.55 1x1gA5 LYS 109 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1x1gA5 LYS 109 HE3 0.03 0.05 0.03 -0.04 2.99 3.06 1x1gA5 ALA 110 H 0.05 0.06 -0.10 -0.55 8.40 7.85 1x1gA5 ALA 110 HA 0.03 0.18 0.50 -0.75 4.34 4.29 1x1gA5 ALA 110 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1x1gA5 GLU 111 H 0.09 0.00 -0.16 -0.55 8.60 7.98 1x1gA5 GLU 111 HA 0.10 0.13 0.29 -0.75 4.29 4.05 1x1gA5 GLU 111 HB2 0.14 -0.05 0.16 -0.04 2.09 2.30 1x1gA5 GLU 111 HB3 0.23 -0.02 0.04 -0.04 1.99 2.20 1x1gA5 GLU 111 HG2 0.39 -0.08 0.11 -0.04 2.34 2.72 1x1gA5 GLU 111 HG3 0.36 0.08 0.11 -0.04 2.34 2.86 1x1gA5 ARG 112 H 0.14 0.28 -0.73 -0.55 8.46 7.60 1x1gA5 ARG 112 HA 0.22 0.01 0.28 -0.75 4.34 4.09 1x1gA5 ARG 112 HB2 0.19 -0.08 0.05 -0.04 1.90 2.02 1x1gA5 ARG 112 HB3 0.11 0.27 0.14 -0.04 1.80 2.28 1x1gA5 ARG 112 HG2 0.07 0.01 -0.47 -0.04 1.67 1.24 1x1gA5 ARG 112 HG3 0.32 -0.05 -0.25 -0.04 1.67 1.65 1x1gA5 ARG 112 HD2 0.17 0.30 -0.10 -0.04 3.22 3.55 1x1gA5 ARG 112 HD3 0.15 -0.18 -0.03 -0.04 3.22 3.11 1x1gA5 ALA 113 H 0.05 0.35 0.03 -0.55 8.40 8.28 1x1gA5 ALA 113 HA -0.02 -0.00 0.34 -0.75 4.34 3.90 1x1gA5 ALA 113 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1x1gA5 GLU 114 H 0.01 0.58 -0.36 -0.55 8.60 8.29 1x1gA5 GLU 114 HA -0.08 0.01 0.26 -0.75 4.29 3.73 1x1gA5 GLU 114 HB2 -0.07 0.12 0.10 -0.04 2.09 2.19 1x1gA5 GLU 114 HB3 -0.22 0.01 -0.04 -0.04 1.99 1.70 1x1gA5 GLU 114 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 1x1gA5 GLU 114 HG3 -0.01 -0.05 -0.35 -0.04 2.34 1.89 1x1gA5 TRP 115 H 0.12 0.60 -0.06 -0.55 7.97 8.08 1x1gA5 TRP 115 HA -0.08 -0.01 0.33 -0.75 4.62 4.11 1x1gA5 TRP 115 HB2 -0.26 0.10 0.13 -0.04 3.23 3.15 1x1gA5 TRP 115 HB3 -0.28 -0.04 -0.10 -0.04 3.23 2.77 1x1gA5 TRP 115 HD1 0.04 0.10 -0.04 -0.04 7.22 7.28 1x1gA5 TRP 115 HE1 0.09 -0.07 -0.11 -0.04 10.20 10.07 1x1gA5 TRP 115 HE3 0.02 0.01 -0.11 -0.04 7.59 7.47 1x1gA5 TRP 115 HZ2 0.11 -0.06 -0.67 -0.04 7.44 6.79 1x1gA5 TRP 115 HZ3 0.13 0.03 -0.37 -0.04 7.13 6.88 1x1gA5 TRP 115 HH2 0.15 0.14 -0.40 -0.04 7.19 7.04 1x1gA5 ILE 116 H -0.14 0.76 -0.17 -0.55 8.25 8.15 1x1gA5 ILE 116 HA -0.22 -0.02 0.29 -0.75 4.18 3.47 1x1gA5 ILE 116 HB -0.09 -0.00 0.15 -0.04 1.89 1.91 1x1gA5 ILE 116 HG12 -0.54 -0.02 -0.16 -0.04 1.49 0.73 1x1gA5 ILE 116 HG13 -0.46 0.17 -0.21 -0.04 1.21 0.67 1x1gA5 ILE 116 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.60 1x1gA5 ILE 116 HD13 0.04 -0.02 -0.25 -0.04 0.88 0.61 1x1gA5 GLU 117 H -0.05 0.59 0.13 -0.55 8.60 8.72 1x1gA5 GLU 117 HA -0.03 -0.02 0.28 -0.75 4.29 3.76 1x1gA5 GLU 117 HB2 -0.04 0.11 0.04 -0.04 2.09 2.16 1x1gA5 GLU 117 HB3 -0.04 0.02 -0.11 -0.04 1.99 1.82 1x1gA5 GLU 117 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1x1gA5 GLU 117 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1x1gA5 ALA 118 H -0.07 0.56 -0.62 -0.55 8.40 7.73 1x1gA5 ALA 118 HA -0.06 -0.04 0.33 -0.75 4.34 3.81 1x1gA5 ALA 118 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 1x1gA5 ILE 119 H 0.02 0.75 0.08 -0.55 8.25 8.55 1x1gA5 ILE 119 HA 0.03 -0.07 0.38 -0.75 4.18 3.77 1x1gA5 ILE 119 HB 0.03 0.10 0.15 -0.04 1.89 2.13 1x1gA5 ILE 119 HG12 0.16 -0.09 -0.05 -0.04 1.49 1.47 1x1gA5 ILE 119 HG13 0.17 0.03 0.05 -0.04 1.21 1.41 1x1gA5 ILE 119 HG23 0.09 -0.05 -0.20 -0.04 0.93 0.73 1x1gA5 ILE 119 HD13 0.13 -0.05 -0.16 -0.04 0.88 0.76 1x1gA5 LYS 120 H -0.01 0.59 -0.16 -0.55 8.42 8.28 1x1gA5 LYS 120 HA 0.00 -0.04 0.24 -0.75 4.32 3.77 1x1gA5 LYS 120 HB2 -0.01 0.11 0.04 -0.04 1.87 1.96 1x1gA5 LYS 120 HB3 -0.01 0.05 -0.01 -0.04 1.79 1.78 1x1gA5 LYS 120 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1x1gA5 LYS 120 HG3 -0.01 -0.02 -0.22 -0.04 1.46 1.16 1x1gA5 LYS 120 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1x1gA5 LYS 120 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1x1gA5 LYS 120 HE2 -0.00 0.04 -0.14 -0.04 2.99 2.84 1x1gA5 LYS 120 HE3 -0.01 -0.09 -0.13 -0.04 2.99 2.72 1x1gA5 LYS 121 H -0.02 0.48 -0.66 -0.55 8.42 7.66 1x1gA5 LYS 121 HA -0.01 -0.05 0.29 -0.75 4.32 3.79 1x1gA5 LYS 121 HB2 -0.02 0.14 0.20 -0.04 1.87 2.14 1x1gA5 LYS 121 HB3 -0.02 -0.12 0.04 -0.04 1.79 1.65 1x1gA5 LYS 121 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 1x1gA5 LYS 121 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 1x1gA5 LYS 121 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.52 1x1gA5 LYS 121 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1x1gA5 LYS 121 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.87 1x1gA5 LYS 121 HE3 -0.03 -0.04 -0.17 -0.04 2.99 2.70 1x1gA5 LEU 122 H -0.01 0.36 0.06 -0.55 8.37 8.23 1x1gA5 LEU 122 HA -0.02 -0.07 0.37 -0.75 4.35 3.88 1x1gA5 LEU 122 HB2 -0.02 0.13 0.17 -0.04 1.64 1.87 1x1gA5 LEU 122 HB3 -0.06 -0.16 -0.07 -0.04 1.64 1.31 1x1gA5 LEU 122 HG -0.02 -0.08 0.10 -0.04 1.64 1.60 1x1gA5 LEU 122 HD13 -0.01 -0.02 0.12 -0.04 0.93 0.99 1x1gA5 LEU 122 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 1x1gA5 THR 123 H -0.01 0.48 -0.21 -0.55 8.28 7.99 1x1gA5 THR 123 HA -0.03 0.03 0.40 -0.75 4.39 4.04 1x1gA5 THR 123 HB 0.00 0.11 0.09 -0.04 4.32 4.49 1x1gA5 THR 123 HG23 0.01 -0.07 -0.29 -0.04 1.22 0.83 1x1gA5 SER 124 H -0.01 0.52 -0.49 -0.55 8.46 7.93 1x1gA5 SER 124 HA -0.01 -0.05 0.36 -0.75 4.49 4.04 1x1gA5 SER 124 HB2 -0.01 0.15 0.42 -0.04 3.95 4.47 1x1gA5 SER 124 HB3 -0.00 -0.09 -0.17 -0.04 3.93 3.62 1x1gA5 GLY 125 H -0.01 0.21 0.23 -0.55 8.43 8.31 1x1gA5 GLY 125 HA2 -0.01 0.15 0.71 -0.51 4.01 4.35 1x1gA5 GLY 125 HA3 -0.01 -0.09 0.36 -0.51 4.01 3.76 1x1gA5 PRO 126 HA -0.01 0.05 0.50 -0.51 4.44 4.47 1x1gA5 PRO 126 HB2 -0.01 0.12 -0.00 -0.04 2.28 2.35 1x1gA5 PRO 126 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 1x1gA5 PRO 126 HG2 -0.01 0.03 0.01 -0.04 2.03 2.03 1x1gA5 PRO 126 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1x1gA5 PRO 126 HD2 -0.01 0.02 0.16 -0.04 3.68 3.81 1x1gA5 PRO 126 HD3 -0.01 0.38 0.28 -0.04 3.65 4.27 1x1gA5 SER 127 H -0.01 0.07 0.16 -0.55 8.46 8.13 1x1gA5 SER 127 HA -0.01 0.06 0.57 -0.75 4.49 4.35 1x1gA5 SER 127 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.92 1x1gA5 SER 127 HB3 -0.01 0.01 0.12 -0.04 3.93 4.02 1x1gA5 SER 128 H -0.01 0.09 0.15 -0.55 8.46 8.14 1x1gA5 SER 128 HA -0.01 -0.00 0.33 -0.75 4.49 4.06 1x1gA5 SER 128 HB2 -0.01 0.05 -0.44 -0.04 3.95 3.51 1x1gA5 SER 128 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1x1gA5 GLY 129 H -0.01 0.08 0.03 -0.55 8.43 7.98 1x1gA5 GLY 129 HA2 -0.01 0.28 0.55 -0.51 4.01 4.33 1x1gA5 GLY 129 HA3 -0.01 0.04 0.10 -0.51 4.01 3.64