============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -3.318 14.285 62.068 -99.200 -91.000 TRP 31 1.040 10.835 -5.477 28.361 -99.200 -91.000 TRP6 31 1.020 8.545 -5.458 27.799 -99.200 -91.000 PHE 78 1.000 3.885 12.106 47.683 -99.200 -91.000 TRP 103 1.040 17.134 2.176 44.070 -99.200 -91.000 TRP6 103 1.020 15.522 3.515 42.991 -99.200 -91.000 PHE 113 1.000 8.015 17.946 61.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6pA1 GLY 25 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.70 1x6pA1 GLY 25 HA3 -0.01 0.03 0.16 -0.51 4.01 3.68 1x6pA1 THR 26 H -0.07 0.18 0.12 -0.55 8.28 7.96 1x6pA1 THR 26 HA -0.07 0.25 0.95 -0.75 4.39 4.77 1x6pA1 THR 26 HB -0.13 -0.01 0.16 -0.04 4.32 4.30 1x6pA1 THR 26 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1x6pA1 GLU 27 H -0.12 0.12 -0.05 -0.55 8.60 8.00 1x6pA1 GLU 27 HA -0.31 0.07 0.46 -0.75 4.29 3.75 1x6pA1 GLU 27 HB2 -0.12 0.07 0.13 -0.04 2.09 2.13 1x6pA1 GLU 27 HB3 -0.13 0.02 0.06 -0.04 1.99 1.90 1x6pA1 GLU 27 HG2 -0.13 -0.04 -0.28 -0.04 2.34 1.85 1x6pA1 GLU 27 HG3 -0.11 0.04 0.05 -0.04 2.34 2.28 1x6pA1 PHE 28 H -0.25 0.16 0.13 -0.55 8.34 7.83 1x6pA1 PHE 28 HA -0.04 0.20 0.60 -0.75 4.62 4.62 1x6pA1 PHE 28 HB2 -0.04 -0.01 0.19 -0.04 3.15 3.25 1x6pA1 PHE 28 HB3 -0.04 -0.08 0.19 -0.04 3.06 3.09 1x6pA1 PHE 28 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.23 1x6pA1 PHE 28 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1x6pA1 PHE 28 HZ -0.01 0.02 0.02 -0.04 7.32 7.30 1x6pA1 ALA 29 H -0.11 0.54 -0.35 -0.55 8.40 7.93 1x6pA1 ALA 29 HA -0.24 -0.01 0.14 -0.75 4.34 3.49 1x6pA1 ALA 29 HB3 -0.99 0.03 -0.01 -0.04 1.41 0.40 1x6pA1 ARG 30 H 0.02 0.14 -0.13 -0.55 8.46 7.93 1x6pA1 ARG 30 HA 0.16 0.19 0.50 -0.75 4.34 4.43 1x6pA1 SER 31 H 0.04 0.12 -0.17 -0.55 8.46 7.89 1x6pA1 SER 31 HA -0.02 0.08 0.36 -0.75 4.49 4.16 1x6pA1 SER 31 HB2 -0.03 0.00 0.04 -0.04 3.95 3.92 1x6pA1 SER 31 HB3 -0.08 0.00 0.06 -0.04 3.93 3.87 1x6pA1 GLU 32 H 0.00 0.47 -0.20 -0.55 8.60 8.32 1x6pA1 GLU 32 HA -0.02 0.02 0.44 -0.75 4.29 3.98 1x6pA1 GLU 32 HB2 -0.05 0.15 0.08 -0.04 2.09 2.23 1x6pA1 GLU 32 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 1x6pA1 GLU 32 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1x6pA1 GLU 32 HG3 0.05 0.15 -0.02 -0.04 2.34 2.48 1x6pA1 GLY 33 H -0.02 0.41 -0.18 -0.55 8.43 8.10 1x6pA1 GLY 33 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.84 1x6pA1 GLY 33 HA3 0.01 0.25 0.32 -0.51 4.01 4.08 1x6pA1 ALA 34 H -0.02 0.40 -0.16 -0.55 8.40 8.07 1x6pA1 ALA 34 HA -0.04 0.04 0.46 -0.75 4.34 4.04 1x6pA1 ALA 34 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1x6pA1 SER 35 H -0.08 0.59 -0.15 -0.55 8.46 8.27 1x6pA1 SER 35 HA -0.10 0.03 0.42 -0.75 4.49 4.09 1x6pA1 SER 35 HB2 -0.07 0.02 0.10 -0.04 3.95 3.96 1x6pA1 SER 35 HB3 -0.09 0.09 0.16 -0.04 3.93 4.04 1x6pA1 ALA 36 H -0.22 0.56 -0.17 -0.55 8.40 8.02 1x6pA1 ALA 36 HA -1.11 -0.00 0.33 -0.75 4.34 2.81 1x6pA1 ALA 36 HB3 -0.49 0.02 0.03 -0.04 1.41 0.92 1x6pA1 LEU 37 H -0.16 0.59 -0.12 -0.55 8.37 8.12 1x6pA1 LEU 37 HA -0.09 0.00 0.40 -0.75 4.35 3.91 1x6pA1 LEU 37 HB2 -0.05 0.03 0.11 -0.04 1.64 1.69 1x6pA1 LEU 37 HB3 -0.07 0.10 0.13 -0.04 1.64 1.76 1x6pA1 LEU 37 HG -0.05 -0.04 -0.15 -0.04 1.64 1.36 1x6pA1 LEU 37 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1x6pA1 LEU 37 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1x6pA1 ALA 38 H -0.12 0.50 -0.28 -0.55 8.40 7.95 1x6pA1 ALA 38 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 1x6pA1 ALA 38 HB3 -0.07 0.03 0.10 -0.04 1.41 1.42 1x6pA1 SER 39 H -0.16 0.36 -0.51 -0.55 8.46 7.60 1x6pA1 SER 39 HA -0.02 0.08 0.61 -0.75 4.49 4.41 1x6pA1 SER 39 HB2 -0.17 0.18 0.08 -0.04 3.95 4.00 1x6pA1 SER 39 HB3 0.14 -0.08 -0.04 -0.04 3.93 3.91 1x6pA1 VAL 40 H -0.04 0.33 -0.13 -0.55 8.24 7.84 1x6pA1 VAL 40 HA 0.03 0.20 1.00 -0.75 4.13 4.61 1x6pA1 VAL 40 HB 0.05 -0.05 -0.05 -0.04 2.12 2.03 1x6pA1 VAL 40 HG13 0.20 -0.01 -0.21 -0.04 0.97 0.90 1x6pA1 VAL 40 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 1x6pA1 ASN 41 H -0.06 0.66 0.13 -0.55 8.53 8.72 1x6pA1 ASN 41 HA -0.15 -0.00 0.36 -0.75 4.76 4.21 1x6pA1 ASN 41 HB2 -0.08 0.13 0.09 -0.04 2.88 2.98 1x6pA1 ASN 41 HB3 -0.08 0.03 0.03 -0.04 2.79 2.73 1x6pA1 ASN 41 HD21 -0.10 -0.02 -0.06 -0.04 7.03 6.82 1x6pA1 ASN 41 HD22 -0.09 0.02 -0.11 -0.04 7.74 7.52 1x6pA1 PRO 42 HA -0.10 0.03 0.42 -0.51 4.44 4.29 1x6pA1 PRO 42 HB2 -0.04 0.06 -0.10 -0.04 2.28 2.16 1x6pA1 PRO 42 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 1x6pA1 PRO 42 HG2 -0.04 0.14 0.02 -0.04 2.03 2.11 1x6pA1 PRO 42 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.96 1x6pA1 PRO 42 HD2 -0.05 0.10 -0.56 -0.04 3.68 3.13 1x6pA1 PRO 42 HD3 -0.06 0.09 -0.00 -0.04 3.65 3.63 1x6pA1 LEU 43 H -0.07 0.42 -0.55 -0.55 8.37 7.61 1x6pA1 LEU 43 HA -0.03 0.03 0.40 -0.75 4.35 4.00 1x6pA1 LEU 43 HB2 -0.02 0.19 0.07 -0.04 1.64 1.84 1x6pA1 LEU 43 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 1x6pA1 LEU 43 HG -0.00 0.06 0.00 -0.04 1.64 1.66 1x6pA1 LEU 43 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 1x6pA1 LEU 43 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1x6pA1 LYS 44 H -0.29 0.50 -0.31 -0.55 8.42 7.77 1x6pA1 LYS 44 HA -0.51 0.03 0.41 -0.75 4.32 3.49 1x6pA1 LYS 44 HB2 -0.51 0.07 0.08 -0.04 1.87 1.47 1x6pA1 LYS 44 HB3 -1.08 -0.02 -0.01 -0.04 1.79 0.63 1x6pA1 LYS 44 HG2 -2.29 -0.05 -0.01 -0.04 1.46 -0.94 1x6pA1 LYS 44 HG3 -0.67 0.12 0.09 -0.04 1.46 0.96 1x6pA1 LYS 44 HD2 -1.33 -0.03 -0.02 -0.04 1.69 0.26 1x6pA1 LYS 44 HD3 -0.61 -0.03 -0.04 -0.04 1.68 0.96 1x6pA1 LYS 44 HE2 -0.33 0.10 0.08 -0.04 2.99 2.81 1x6pA1 LYS 44 HE3 -0.42 -0.02 0.01 -0.04 2.99 2.52 1x6pA1 THR 45 H -0.15 0.31 -0.20 -0.55 8.28 7.70 1x6pA1 THR 45 HA -0.04 0.04 0.44 -0.75 4.39 4.08 1x6pA1 THR 45 HB -0.06 0.17 0.14 -0.04 4.32 4.53 1x6pA1 THR 45 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.06 1x6pA1 THR 46 H -0.03 0.25 -0.16 -0.55 8.28 7.79 1x6pA1 THR 46 HA 0.00 0.02 0.37 -0.75 4.39 4.03 1x6pA1 THR 46 HB 0.02 0.10 0.15 -0.04 4.32 4.55 1x6pA1 THR 46 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1x6pA1 VAL 47 H 0.07 0.58 -0.19 -0.55 8.24 8.15 1x6pA1 VAL 47 HA 0.11 0.02 0.42 -0.75 4.13 3.93 1x6pA1 VAL 47 HB 0.35 0.11 0.14 -0.04 2.12 2.68 1x6pA1 VAL 47 HG13 0.24 -0.02 -0.16 -0.04 0.97 1.00 1x6pA1 VAL 47 HG23 0.20 0.02 -0.02 -0.04 0.95 1.12 1x6pA1 GLU 48 H 0.14 0.58 -0.09 -0.55 8.60 8.69 1x6pA1 GLU 48 HA 0.14 0.01 0.34 -0.75 4.29 4.03 1x6pA1 GLU 48 HB2 0.08 0.06 0.15 -0.04 2.09 2.34 1x6pA1 GLU 48 HB3 0.10 -0.04 0.02 -0.04 1.99 2.02 1x6pA1 GLU 48 HG2 0.32 0.19 0.08 -0.04 2.34 2.89 1x6pA1 GLU 48 HG3 0.20 -0.06 -0.00 -0.04 2.34 2.44 1x6pA1 GLU 49 H 0.04 0.60 -0.19 -0.55 8.60 8.49 1x6pA1 GLU 49 HA 0.00 -0.00 0.37 -0.75 4.29 3.91 1x6pA1 GLU 49 HB2 -0.01 0.12 0.11 -0.04 2.09 2.27 1x6pA1 GLU 49 HB3 -0.04 -0.06 -0.00 -0.04 1.99 1.85 1x6pA1 GLU 49 HG2 -0.00 0.12 0.05 -0.04 2.34 2.47 1x6pA1 GLU 49 HG3 -0.02 -0.06 -0.04 -0.04 2.34 2.18 1x6pA1 ALA 50 H 0.04 0.46 -0.24 -0.55 8.40 8.11 1x6pA1 ALA 50 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1x6pA1 ALA 50 HB3 0.09 0.03 -0.04 -0.04 1.41 1.45 1x6pA1 LEU 51 H 0.08 0.55 -0.07 -0.55 8.37 8.39 1x6pA1 LEU 51 HA 0.10 0.19 0.42 -0.75 4.35 4.31 1x6pA1 LEU 51 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 1x6pA1 LEU 51 HB3 0.06 -0.03 0.03 -0.04 1.64 1.65 1x6pA1 LEU 51 HG 0.09 0.26 0.03 -0.04 1.64 1.98 1x6pA1 LEU 51 HD13 0.04 -0.04 -0.07 -0.04 0.93 0.83 1x6pA1 LEU 51 HD23 0.07 0.03 -0.20 -0.04 0.89 0.75 1x6pA1 SER 52 H 0.04 0.45 -0.34 -0.55 8.46 8.07 1x6pA1 SER 52 HA 0.04 0.02 0.45 -0.75 4.49 4.24 1x6pA1 SER 52 HB2 0.01 0.00 0.11 -0.04 3.95 4.02 1x6pA1 SER 52 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1x6pA1 ARG 53 H 0.03 0.38 -0.37 -0.55 8.46 7.94 1x6pA1 ARG 53 HA 0.03 0.07 0.70 -0.75 4.34 4.39 1x6pA1 ARG 53 HB2 -0.13 0.13 0.11 -0.04 1.90 1.98 1x6pA1 ARG 53 HB3 -0.20 -0.08 0.09 -0.04 1.80 1.56 1x6pA1 ARG 53 HG2 -0.17 -0.08 0.01 -0.04 1.67 1.40 1x6pA1 ARG 53 HG3 -0.10 0.09 0.00 -0.04 1.67 1.62 1x6pA1 ARG 53 HD2 -0.26 -0.07 -0.04 -0.04 3.22 2.81 1x6pA1 ARG 53 HD3 -0.30 0.06 -0.03 -0.04 3.22 2.90 1x6pA1 GLY 54 H 0.13 0.41 -0.30 -0.55 8.43 8.12 1x6pA1 GLY 54 HA2 0.12 0.06 0.32 -0.51 4.01 4.00 1x6pA1 GLY 54 HA3 0.15 0.01 0.58 -0.51 4.01 4.24 1x6pA1 TRP 55 H 0.38 0.27 -0.10 -0.55 7.97 7.98 1x6pA1 TRP 55 HA 0.01 0.20 0.81 -0.75 4.62 4.88 1x6pA1 TRP 55 HB2 0.02 0.01 0.01 -0.04 3.23 3.23 1x6pA1 TRP 55 HB3 0.01 0.01 -0.10 -0.04 3.23 3.12 1x6pA1 TRP 55 HD1 0.01 0.14 -0.56 -0.04 7.22 6.77 1x6pA1 TRP 55 HE1 0.01 -0.00 -0.05 -0.04 10.20 10.11 1x6pA1 TRP 55 HE3 0.01 0.01 -0.53 -0.04 7.59 7.04 1x6pA1 TRP 55 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.37 1x6pA1 TRP 55 HZ3 0.01 -0.12 -0.31 -0.04 7.13 6.66 1x6pA1 TRP 55 HH2 0.01 -0.10 -0.15 -0.04 7.19 6.91 1x6pA1 SER 56 H 0.09 0.63 0.36 -0.55 8.46 8.99 1x6pA1 SER 56 HA 0.09 0.22 0.88 -0.75 4.49 4.93 1x6pA1 SER 56 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 1x6pA1 SER 56 HB3 0.04 -0.09 -0.11 -0.04 3.93 3.73 1x6pA1 VAL 57 H 0.07 0.58 0.35 -0.55 8.24 8.69 1x6pA1 VAL 57 HA 0.10 0.32 1.01 -0.75 4.13 4.81 1x6pA1 VAL 57 HB 0.10 0.00 0.00 -0.04 2.12 2.18 1x6pA1 VAL 57 HG13 0.08 0.01 0.06 -0.04 0.97 1.08 1x6pA1 VAL 57 HG23 0.08 0.05 -0.13 -0.04 0.95 0.91 1x6pA1 LYS 58 H 0.07 0.66 0.22 -0.55 8.42 8.82 1x6pA1 LYS 58 HA 0.04 0.07 0.91 -0.75 4.32 4.58 1x6pA1 LYS 58 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1x6pA1 LYS 58 HB3 0.04 -0.01 -0.18 -0.04 1.79 1.60 1x6pA1 LYS 58 HG2 0.06 -0.01 -0.46 -0.04 1.46 1.01 1x6pA1 LYS 58 HG3 0.04 0.10 -0.31 -0.04 1.46 1.25 1x6pA1 LYS 58 HD2 0.03 0.02 -0.11 -0.04 1.69 1.58 1x6pA1 LYS 58 HD3 0.03 -0.04 -0.17 -0.04 1.68 1.46 1x6pA1 LYS 58 HE2 0.06 0.02 -0.30 -0.04 2.99 2.73 1x6pA1 LYS 58 HE3 0.04 0.03 -0.22 -0.04 2.99 2.80 1x6pA1 SER 59 H 0.03 0.10 0.14 -0.55 8.46 8.19 1x6pA1 SER 59 HA 0.04 0.08 0.62 -0.75 4.49 4.48 1x6pA1 SER 59 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 1x6pA1 SER 59 HB3 0.03 0.03 0.16 -0.04 3.93 4.10 1x6pA1 GLY 60 H 0.03 0.13 0.21 -0.55 8.43 8.25 1x6pA1 GLY 60 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 1x6pA1 GLY 60 HA3 0.02 0.14 0.53 -0.51 4.01 4.19 1x6pA1 THR 61 H 0.02 0.11 0.14 -0.55 8.28 8.00 1x6pA1 THR 61 HA 0.02 0.11 0.68 -0.75 4.39 4.44 1x6pA1 THR 61 HB 0.01 0.05 0.03 -0.04 4.32 4.37 1x6pA1 THR 61 HG23 0.01 -0.00 -0.46 -0.04 1.22 0.74 1x6pA1 GLY 62 H 0.02 0.26 0.16 -0.55 8.43 8.33 1x6pA1 GLY 62 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1x6pA1 GLY 62 HA3 0.03 0.21 0.82 -0.51 4.01 4.56 1x6pA1 THR 63 H 0.03 0.15 0.15 -0.55 8.28 8.06 1x6pA1 THR 63 HA 0.04 0.17 0.91 -0.75 4.39 4.75 1x6pA1 THR 63 HB 0.04 0.06 0.12 -0.04 4.32 4.50 1x6pA1 THR 63 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1x6pA1 GLU 64 H 0.06 0.09 0.17 -0.55 8.60 8.37 1x6pA1 GLU 64 HA 0.18 0.22 0.63 -0.75 4.29 4.56 1x6pA1 GLU 64 HB2 0.12 -0.07 0.08 -0.04 2.09 2.18 1x6pA1 GLU 64 HB3 0.38 0.04 -0.07 -0.04 1.99 2.30 1x6pA1 GLU 64 HG2 0.05 0.05 0.07 -0.04 2.34 2.47 1x6pA1 GLU 64 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1x6pA1 ASP 65 H 0.23 0.73 0.30 -0.55 8.40 9.12 1x6pA1 ASP 65 HA 0.07 0.12 0.86 -0.75 4.63 4.93 1x6pA1 ASP 65 HB2 0.04 0.15 0.06 -0.04 2.71 2.93 1x6pA1 ASP 65 HB3 0.02 -0.03 0.27 -0.04 2.70 2.92 1x6pA1 ALA 66 H 0.10 0.25 0.08 -0.55 8.40 8.28 1x6pA1 ALA 66 HA -0.10 0.15 0.42 -0.75 4.34 4.06 1x6pA1 ALA 66 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 1x6pA1 THR 67 H -0.05 -0.02 -0.25 -0.55 8.28 7.41 1x6pA1 THR 67 HA -0.08 0.18 0.56 -0.75 4.39 4.29 1x6pA1 THR 67 HB -0.05 -0.10 0.10 -0.04 4.32 4.23 1x6pA1 THR 67 HG23 -0.05 0.02 -0.11 -0.04 1.22 1.05 1x6pA1 LYS 68 H -0.12 -0.02 -0.06 -0.55 8.42 7.67 1x6pA1 LYS 68 HA -0.14 0.19 0.61 -0.75 4.32 4.23 1x6pA1 LYS 68 HB2 -0.08 -0.05 -0.00 -0.04 1.87 1.69 1x6pA1 LYS 68 HB3 -0.09 0.05 0.02 -0.04 1.79 1.73 1x6pA1 LYS 68 HG2 -0.06 0.06 -0.05 -0.04 1.46 1.36 1x6pA1 LYS 68 HG3 -0.05 -0.10 -0.02 -0.04 1.46 1.25 1x6pA1 LYS 69 H -0.42 0.10 -0.34 -0.55 8.42 7.21 1x6pA1 LYS 69 HA -1.82 0.03 0.30 -0.75 4.32 2.08 1x6pA1 LYS 69 HB2 -0.62 0.17 0.05 -0.04 1.87 1.43 1x6pA1 LYS 69 HB3 -1.76 -0.01 0.15 -0.04 1.79 0.13 1x6pA1 LYS 69 HG2 -1.24 -0.03 -0.04 -0.04 1.46 0.11 1x6pA1 LYS 69 HG3 -0.54 0.06 -0.34 -0.04 1.46 0.60 1x6pA1 LYS 69 HD2 -0.36 0.01 -0.04 -0.04 1.69 1.25 1x6pA1 LYS 69 HD3 -0.70 0.03 -0.04 -0.04 1.68 0.93 1x6pA1 LYS 69 HE2 -0.07 -0.04 -0.00 -0.04 2.99 2.84 1x6pA1 LYS 69 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.85 1x6pA1 GLU 70 H -0.09 0.23 0.13 -0.55 8.60 8.33 1x6pA1 GLU 70 HA 0.14 0.35 0.88 -0.75 4.29 4.90 1x6pA1 GLU 70 HB2 0.03 -0.11 -0.02 -0.04 2.09 1.95 1x6pA1 GLU 70 HB3 0.06 0.01 -0.21 -0.04 1.99 1.81 1x6pA1 GLU 70 HG2 -0.00 0.06 -0.24 -0.04 2.34 2.12 1x6pA1 GLU 70 HG3 -0.07 0.01 -0.60 -0.04 2.34 1.64 1x6pA1 VAL 71 H 0.21 0.80 0.28 -0.55 8.24 8.98 1x6pA1 VAL 71 HA 0.18 0.07 0.84 -0.75 4.13 4.46 1x6pA1 VAL 71 HB 0.13 0.02 0.09 -0.04 2.12 2.31 1x6pA1 VAL 71 HG13 0.03 0.05 -0.14 -0.04 0.97 0.87 1x6pA1 VAL 71 HG23 0.14 -0.01 -0.13 -0.04 0.95 0.92 1x6pA1 PRO 72 HA 0.06 0.19 0.45 -0.51 4.44 4.63 1x6pA1 PRO 72 HB2 0.04 -0.03 -0.29 -0.04 2.28 1.95 1x6pA1 PRO 72 HB3 0.04 0.08 -0.38 -0.04 2.02 1.72 1x6pA1 PRO 72 HG2 0.04 0.08 -0.28 -0.04 2.03 1.83 1x6pA1 PRO 72 HG3 0.05 0.00 -0.64 -0.04 2.03 1.40 1x6pA1 PRO 72 HD2 0.07 0.05 -0.02 -0.04 3.68 3.74 1x6pA1 PRO 72 HD3 0.10 0.21 -0.18 -0.04 3.65 3.73 1x6pA1 LEU 73 H 0.04 0.36 0.21 -0.55 8.37 8.43 1x6pA1 LEU 73 HA 0.04 0.07 0.39 -0.75 4.35 4.10 1x6pA1 LEU 73 HB2 0.04 -0.07 0.20 -0.04 1.64 1.76 1x6pA1 LEU 73 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 1x6pA1 LEU 73 HG 0.05 0.18 -0.01 -0.04 1.64 1.82 1x6pA1 LEU 73 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.88 1x6pA1 LEU 73 HD23 0.07 0.01 -0.04 -0.04 0.89 0.88 1x6pA1 GLY 74 H 0.03 0.58 -0.06 -0.55 8.43 8.43 1x6pA1 GLY 74 HA2 0.02 -0.09 0.27 -0.51 4.01 3.70 1x6pA1 GLY 74 HA3 0.02 0.17 0.50 -0.51 4.01 4.19 1x6pA1 VAL 75 H 0.02 0.16 -0.21 -0.55 8.24 7.66 1x6pA1 VAL 75 HA 0.02 0.13 0.82 -0.75 4.13 4.35 1x6pA1 VAL 75 HB 0.02 0.08 -0.13 -0.04 2.12 2.05 1x6pA1 VAL 75 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 1x6pA1 VAL 75 HG23 0.04 0.06 0.02 -0.04 0.95 1.02 1x6pA1 ALA 76 H 0.02 0.16 0.10 -0.55 8.40 8.14 1x6pA1 ALA 76 HA 0.01 0.06 0.63 -0.75 4.34 4.28 1x6pA1 ALA 76 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1x6pA1 ALA 77 H 0.00 0.15 0.21 -0.55 8.40 8.21 1x6pA1 ALA 77 HA -0.01 0.14 0.47 -0.75 4.34 4.19 1x6pA1 ALA 77 HB3 -0.02 0.02 0.20 -0.04 1.41 1.56 1x6pA1 ASP 78 H -0.00 -0.00 -0.28 -0.55 8.40 7.57 1x6pA1 ASP 78 HA -0.02 0.39 0.84 -0.75 4.63 5.09 1x6pA1 ASP 78 HB2 -0.00 0.06 0.10 -0.04 2.71 2.83 1x6pA1 ASP 78 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 1x6pA1 ALA 79 H 0.03 0.41 -0.37 -0.55 8.40 7.92 1x6pA1 ALA 79 HA 0.03 0.01 0.29 -0.75 4.34 3.91 1x6pA1 ALA 79 HB3 0.05 -0.01 0.08 -0.04 1.41 1.48 1x6pA1 ASN 80 H 0.12 0.18 -0.28 -0.55 8.53 8.00 1x6pA1 ASN 80 HA 0.08 0.13 0.81 -0.75 4.76 5.02 1x6pA1 ASN 80 HB2 0.15 0.06 -0.06 -0.04 2.88 2.99 1x6pA1 ASN 80 HB3 0.45 0.02 0.03 -0.04 2.79 3.25 1x6pA1 ASN 80 HD21 -0.11 -0.06 -0.26 -0.04 7.03 6.55 1x6pA1 ASN 80 HD22 -0.08 0.11 -0.12 -0.04 7.74 7.61 1x6pA1 LYS 81 H 0.06 0.19 0.09 -0.55 8.42 8.21 1x6pA1 LYS 81 HA 0.05 0.18 0.33 -0.75 4.32 4.12 1x6pA1 LYS 81 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 1x6pA1 LYS 81 HB3 0.03 0.02 0.14 -0.04 1.79 1.94 1x6pA1 LYS 81 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 1x6pA1 LYS 81 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1x6pA1 LYS 81 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1x6pA1 LYS 81 HD3 0.03 0.10 -0.16 -0.04 1.68 1.61 1x6pA1 LYS 81 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1x6pA1 LYS 81 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.91 1x6pA1 LEU 82 H 0.15 0.02 -0.58 -0.55 8.37 7.42 1x6pA1 LEU 82 HA 0.10 0.17 0.43 -0.75 4.35 4.30 1x6pA1 LEU 82 HB2 0.21 0.03 -0.11 -0.04 1.64 1.72 1x6pA1 LEU 82 HB3 0.19 -0.04 -0.06 -0.04 1.64 1.68 1x6pA1 LEU 82 HG 0.06 -0.02 -0.09 -0.04 1.64 1.54 1x6pA1 LEU 82 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 1x6pA1 LEU 82 HD23 0.05 0.02 -0.10 -0.04 0.89 0.83 1x6pA1 GLY 83 H 0.13 0.62 -0.14 -0.55 8.43 8.49 1x6pA1 GLY 83 HA2 -0.07 -0.09 0.45 -0.51 4.01 3.78 1x6pA1 GLY 83 HA3 -0.22 0.15 0.48 -0.51 4.01 3.92 1x6pA1 THR 84 H -0.51 0.43 0.37 -0.55 8.28 8.02 1x6pA1 THR 84 HA -0.25 0.43 1.10 -0.75 4.39 4.92 1x6pA1 THR 84 HB -0.12 0.00 -0.07 -0.04 4.32 4.09 1x6pA1 THR 84 HG23 -0.14 -0.01 0.08 -0.04 1.22 1.10 1x6pA1 ILE 85 H -0.14 0.48 0.42 -0.55 8.25 8.45 1x6pA1 ILE 85 HA -0.09 0.36 1.03 -0.75 4.18 4.72 1x6pA1 ILE 85 HB -0.00 -0.06 0.18 -0.04 1.89 1.96 1x6pA1 ILE 85 HG12 0.24 0.03 -0.07 -0.04 1.49 1.66 1x6pA1 ILE 85 HG13 -0.02 -0.07 -0.08 -0.04 1.21 0.99 1x6pA1 ILE 85 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1x6pA1 ILE 85 HD13 0.13 0.02 -0.04 -0.04 0.88 0.94 1x6pA1 ALA 86 H 0.00 0.54 0.42 -0.55 8.40 8.82 1x6pA1 ALA 86 HA 0.00 0.10 0.84 -0.75 4.34 4.54 1x6pA1 ALA 86 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1x6pA1 LEU 87 H 0.02 0.20 0.21 -0.55 8.37 8.26 1x6pA1 LEU 87 HA 0.06 0.35 1.04 -0.75 4.35 5.04 1x6pA1 LEU 87 HB2 0.06 -0.02 -0.04 -0.04 1.64 1.60 1x6pA1 LEU 87 HB3 0.04 -0.13 0.09 -0.04 1.64 1.59 1x6pA1 LEU 87 HG 0.04 0.21 -0.40 -0.04 1.64 1.45 1x6pA1 LEU 87 HD13 0.08 0.02 -0.05 -0.04 0.93 0.94 1x6pA1 LEU 87 HD23 0.05 -0.04 -0.20 -0.04 0.89 0.66 1x6pA1 LYS 88 H 0.04 0.63 0.33 -0.55 8.42 8.86 1x6pA1 LYS 88 HA 0.02 0.01 0.57 -0.75 4.32 4.16 1x6pA1 LYS 88 HB2 0.02 -0.03 -0.14 -0.04 1.87 1.67 1x6pA1 LYS 88 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 1x6pA1 PRO 89 HA 0.01 0.05 0.37 -0.51 4.44 4.35 1x6pA1 PRO 89 HB2 0.00 0.21 -0.03 -0.04 2.28 2.42 1x6pA1 PRO 89 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 1x6pA1 PRO 89 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 1x6pA1 PRO 89 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1x6pA1 PRO 89 HD2 -0.01 0.05 0.42 -0.04 3.68 4.10 1x6pA1 PRO 89 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 1x6pA1 ASP 90 H 0.01 0.21 0.05 -0.55 8.40 8.13 1x6pA1 ASP 90 HA 0.02 0.09 0.76 -0.75 4.63 4.75 1x6pA1 ASP 90 HB2 0.02 0.21 -0.17 -0.04 2.71 2.73 1x6pA1 ASP 90 HB3 0.01 -0.01 0.20 -0.04 2.70 2.86 1x6pA1 PRO 91 HA 0.03 0.15 0.51 -0.51 4.44 4.61 1x6pA1 PRO 91 HB2 0.02 0.05 -0.15 -0.04 2.28 2.16 1x6pA1 PRO 91 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.93 1x6pA1 PRO 91 HG2 0.00 0.01 -0.05 -0.04 2.03 1.95 1x6pA1 PRO 91 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1x6pA1 PRO 91 HD2 0.00 0.09 0.31 -0.04 3.68 4.03 1x6pA1 PRO 91 HD3 0.01 0.07 0.21 -0.04 3.65 3.90 1x6pA1 ALA 92 H 0.04 0.63 0.31 -0.55 8.40 8.82 1x6pA1 ALA 92 HA 0.01 0.09 0.87 -0.75 4.34 4.56 1x6pA1 ALA 92 HB3 0.03 0.07 0.03 -0.04 1.41 1.49 1x6pA1 ASP 93 H 0.01 0.10 0.15 -0.55 8.40 8.10 1x6pA1 ASP 93 HA 0.04 0.31 0.93 -0.75 4.63 5.16 1x6pA1 ASP 93 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 1x6pA1 ASP 93 HB3 0.01 0.02 -0.06 -0.04 2.70 2.63 1x6pA1 GLY 94 H 0.00 0.05 -0.02 -0.55 8.43 7.92 1x6pA1 GLY 94 HA2 -0.02 0.04 0.33 -0.51 4.01 3.86 1x6pA1 GLY 94 HA3 0.01 0.27 0.66 -0.51 4.01 4.44 1x6pA1 THR 95 H -0.01 -0.00 -0.29 -0.55 8.28 7.43 1x6pA1 THR 95 HA -0.02 0.25 0.73 -0.75 4.39 4.60 1x6pA1 THR 95 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 1x6pA1 THR 95 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.12 1x6pA1 ALA 96 H -0.03 0.13 -0.17 -0.55 8.40 7.78 1x6pA1 ALA 96 HA -0.03 0.11 0.63 -0.75 4.34 4.29 1x6pA1 ALA 96 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1x6pA1 ASP 97 H -0.04 0.08 0.16 -0.55 8.40 8.05 1x6pA1 ASP 97 HA -0.11 0.14 0.61 -0.75 4.63 4.51 1x6pA1 ASP 97 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.70 1x6pA1 ASP 97 HB3 -0.07 0.09 -0.02 -0.04 2.70 2.65 1x6pA1 ILE 98 H -0.18 0.50 0.41 -0.55 8.25 8.43 1x6pA1 ILE 98 HA -0.04 0.34 1.11 -0.75 4.18 4.84 1x6pA1 ILE 98 HB -0.23 -0.06 0.18 -0.04 1.89 1.74 1x6pA1 ILE 98 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.44 1x6pA1 ILE 98 HG13 -0.07 0.12 -0.15 -0.04 1.21 1.06 1x6pA1 ILE 98 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.76 1x6pA1 ILE 98 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 1x6pA1 THR 99 H 0.02 0.77 0.42 -0.55 8.28 8.94 1x6pA1 THR 99 HA 0.07 0.38 1.18 -0.75 4.39 5.27 1x6pA1 THR 99 HB 0.02 0.00 -0.10 -0.04 4.32 4.20 1x6pA1 THR 99 HG23 0.02 0.06 0.02 -0.04 1.22 1.28 1x6pA1 LEU 100 H 0.18 0.71 0.39 -0.55 8.37 9.10 1x6pA1 LEU 100 HA 0.10 0.30 1.07 -0.75 4.35 5.07 1x6pA1 LEU 100 HB2 0.21 -0.04 0.21 -0.04 1.64 1.98 1x6pA1 LEU 100 HB3 0.12 0.01 0.06 -0.04 1.64 1.79 1x6pA1 LEU 100 HG 0.25 -0.03 -0.18 -0.04 1.64 1.65 1x6pA1 LEU 100 HD13 0.16 0.01 -0.10 -0.04 0.93 0.95 1x6pA1 LEU 100 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 1x6pA1 THR 101 H 0.07 0.57 0.35 -0.55 8.28 8.72 1x6pA1 THR 101 HA 0.10 0.36 1.32 -0.75 4.39 5.41 1x6pA1 THR 101 HB 0.05 0.01 -0.06 -0.04 4.32 4.27 1x6pA1 THR 101 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.01 1x6pA1 PHE 102 H 0.18 0.68 0.33 -0.55 8.34 8.98 1x6pA1 PHE 102 HA 0.02 0.31 0.94 -0.75 4.62 5.13 1x6pA1 PHE 102 HB2 0.02 0.04 -0.03 -0.04 3.15 3.13 1x6pA1 PHE 102 HB3 0.02 -0.11 0.13 -0.04 3.06 3.06 1x6pA1 PHE 102 HD2 0.01 -0.02 -0.30 -0.04 7.28 6.93 1x6pA1 PHE 102 HE2 0.01 -0.01 -0.32 -0.04 7.38 7.01 1x6pA1 PHE 102 HZ 0.00 -0.07 -0.24 -0.04 7.32 6.97 1x6pA1 THR 103 H -0.34 0.67 0.26 -0.55 8.28 8.32 1x6pA1 THR 103 HA 0.03 0.20 0.89 -0.75 4.39 4.76 1x6pA1 THR 103 HB -0.13 -0.05 0.22 -0.04 4.32 4.32 1x6pA1 THR 103 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 1x6pA1 MET 104 H 0.09 0.80 0.25 -0.55 8.47 9.06 1x6pA1 MET 104 HA 0.17 0.19 0.46 -0.75 4.52 4.59 1x6pA1 MET 104 HB2 0.09 0.14 0.28 -0.04 2.15 2.62 1x6pA1 MET 104 HB3 0.11 -0.10 0.12 -0.04 2.03 2.13 1x6pA1 MET 104 HG2 0.34 -0.03 -0.16 -0.04 2.63 2.74 1x6pA1 MET 104 HG3 0.29 0.07 -0.09 -0.04 2.56 2.79 1x6pA1 MET 104 HE3 0.02 -0.02 -0.19 -0.04 2.10 1.88 1x6pA1 GLY 105 H -0.03 0.39 0.16 -0.55 8.43 8.40 1x6pA1 GLY 105 HA2 0.00 -0.01 0.45 -0.51 4.01 3.95 1x6pA1 GLY 105 HA3 -0.02 0.03 0.33 -0.51 4.01 3.85 1x6pA1 GLY 106 H 0.04 0.45 -0.26 -0.55 8.43 8.11 1x6pA1 GLY 106 HA2 0.02 0.14 0.71 -0.51 4.01 4.36 1x6pA1 GLY 106 HA3 0.03 0.13 0.24 -0.51 4.01 3.90 1x6pA1 ALA 107 H 0.04 0.26 -0.28 -0.55 8.40 7.88 1x6pA1 ALA 107 HA 0.03 0.04 0.50 -0.75 4.34 4.16 1x6pA1 ALA 107 HB3 0.03 -0.02 -0.05 -0.04 1.41 1.33 1x6pA1 GLY 108 H -0.02 -0.02 0.10 -0.55 8.43 7.94 1x6pA1 GLY 108 HA2 -0.03 0.22 0.51 -0.51 4.01 4.20 1x6pA1 GLY 108 HA3 -0.05 -0.07 0.35 -0.51 4.01 3.72 1x6pA1 PRO 109 HA -0.01 0.16 0.28 -0.51 4.44 4.36 1x6pA1 PRO 109 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 1x6pA1 PRO 109 HB3 -0.01 0.09 0.09 -0.04 2.02 2.14 1x6pA1 PRO 109 HG2 -0.03 0.06 0.11 -0.04 2.03 2.12 1x6pA1 PRO 109 HG3 -0.02 0.10 0.11 -0.04 2.03 2.18 1x6pA1 PRO 109 HD2 -0.06 0.02 0.20 -0.04 3.68 3.80 1x6pA1 PRO 109 HD3 -0.04 0.17 0.25 -0.04 3.65 3.99 1x6pA1 LYS 110 H -0.06 0.01 -0.17 -0.55 8.42 7.64 1x6pA1 LYS 110 HA 0.01 0.15 0.46 -0.75 4.32 4.19 1x6pA1 LYS 110 HB2 -0.22 -0.10 0.03 -0.04 1.87 1.54 1x6pA1 LYS 110 HB3 -0.06 0.01 0.02 -0.04 1.79 1.72 1x6pA1 ASN 111 H -0.06 0.10 -0.25 -0.55 8.53 7.77 1x6pA1 ASN 111 HA 0.01 0.21 0.82 -0.75 4.76 5.05 1x6pA1 ASN 111 HB2 -0.04 -0.08 -0.02 -0.04 2.88 2.70 1x6pA1 ASN 111 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 1x6pA1 ASN 111 HD21 -0.22 0.24 0.05 -0.04 7.03 7.06 1x6pA1 ASN 111 HD22 -0.13 -0.10 -0.02 -0.04 7.74 7.45 1x6pA1 LYS 112 H -0.00 0.30 -0.19 -0.55 8.42 7.97 1x6pA1 LYS 112 HA 0.02 0.21 0.49 -0.75 4.32 4.28 1x6pA1 LYS 112 HB2 0.00 0.19 -0.15 -0.04 1.87 1.86 1x6pA1 LYS 112 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 1x6pA1 LYS 112 HG2 0.01 -0.07 -0.21 -0.04 1.46 1.15 1x6pA1 LYS 112 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 1x6pA1 LYS 112 HD2 0.00 0.15 -0.03 -0.04 1.69 1.78 1x6pA1 LYS 112 HD3 0.00 -0.09 -0.06 -0.04 1.68 1.49 1x6pA1 LYS 112 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1x6pA1 LYS 112 HE3 0.00 0.00 0.08 -0.04 2.99 3.03 1x6pA1 GLY 113 H 0.02 0.29 0.05 -0.55 8.43 8.25 1x6pA1 GLY 113 HA2 0.01 -0.06 0.24 -0.51 4.01 3.70 1x6pA1 GLY 113 HA3 0.02 0.12 0.47 -0.51 4.01 4.11 1x6pA1 LYS 114 H 0.04 0.49 -0.26 -0.55 8.42 8.14 1x6pA1 LYS 114 HA 0.04 0.14 0.64 -0.75 4.32 4.39 1x6pA1 LYS 114 HB2 0.06 0.05 0.05 -0.04 1.87 1.98 1x6pA1 LYS 114 HB3 0.06 -0.16 -0.05 -0.04 1.79 1.60 1x6pA1 LYS 114 HG2 0.04 0.15 -0.29 -0.04 1.46 1.31 1x6pA1 LYS 114 HG3 0.06 -0.11 0.01 -0.04 1.46 1.38 1x6pA1 LYS 114 HD2 0.05 0.01 -0.27 -0.04 1.69 1.44 1x6pA1 LYS 114 HD3 0.04 0.04 -0.29 -0.04 1.68 1.42 1x6pA1 LYS 114 HE2 0.04 0.10 -0.07 -0.04 2.99 3.02 1x6pA1 LYS 114 HE3 0.06 -0.13 0.03 -0.04 2.99 2.91 1x6pA1 ILE 115 H 0.06 0.12 0.17 -0.55 8.25 8.04 1x6pA1 ILE 115 HA 0.09 0.32 1.11 -0.75 4.18 4.95 1x6pA1 ILE 115 HB 0.04 -0.04 0.05 -0.04 1.89 1.90 1x6pA1 ILE 115 HG12 0.03 -0.03 -0.17 -0.04 1.49 1.28 1x6pA1 ILE 115 HG13 0.04 0.02 -0.54 -0.04 1.21 0.68 1x6pA1 ILE 115 HG23 0.05 0.00 -0.27 -0.04 0.93 0.67 1x6pA1 ILE 115 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 1x6pA1 ILE 116 H 0.14 0.59 0.35 -0.55 8.25 8.79 1x6pA1 ILE 116 HA 0.07 0.22 1.06 -0.75 4.18 4.77 1x6pA1 ILE 116 HB 0.12 -0.03 0.18 -0.04 1.89 2.12 1x6pA1 ILE 116 HG12 0.05 0.02 0.02 -0.04 1.49 1.55 1x6pA1 ILE 116 HG13 0.08 -0.08 -0.12 -0.04 1.21 1.05 1x6pA1 ILE 116 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1x6pA1 ILE 116 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1x6pA1 THR 117 H 0.07 0.79 0.38 -0.55 8.28 8.97 1x6pA1 THR 117 HA 0.09 0.25 1.12 -0.75 4.39 5.09 1x6pA1 THR 117 HB 0.06 -0.04 0.14 -0.04 4.32 4.45 1x6pA1 THR 117 HG23 0.06 -0.01 -0.23 -0.04 1.22 1.00 1x6pA1 LEU 118 H 0.14 0.84 0.43 -0.55 8.37 9.23 1x6pA1 LEU 118 HA 0.19 0.32 1.16 -0.75 4.35 5.26 1x6pA1 LEU 118 HB2 0.29 -0.08 0.21 -0.04 1.64 2.02 1x6pA1 LEU 118 HB3 0.38 0.03 0.04 -0.04 1.64 2.04 1x6pA1 LEU 118 HG 0.10 0.01 -0.07 -0.04 1.64 1.63 1x6pA1 LEU 118 HD13 -0.07 -0.00 -0.16 -0.04 0.93 0.66 1x6pA1 LEU 118 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.71 1x6pA1 THR 119 H 0.19 0.58 0.38 -0.55 8.28 8.87 1x6pA1 THR 119 HA 0.00 0.36 1.19 -0.75 4.39 5.19 1x6pA1 THR 119 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 1x6pA1 THR 119 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.88 1x6pA1 ARG 120 H -0.37 0.77 0.35 -0.55 8.46 8.66 1x6pA1 ARG 120 HA -0.84 0.35 0.92 -0.75 4.34 4.02 1x6pA1 ARG 120 HB2 -2.92 -0.01 -0.03 -0.04 1.90 -1.11 1x6pA1 ARG 120 HB3 -0.80 -0.08 0.19 -0.04 1.80 1.07 1x6pA1 ARG 120 HG2 -0.55 0.00 -0.38 -0.04 1.67 0.70 1x6pA1 ARG 120 HG3 -1.30 0.08 -0.26 -0.04 1.67 0.16 1x6pA1 ARG 120 HD2 -0.41 -0.02 -0.08 -0.04 3.22 2.66 1x6pA1 ARG 120 HD3 -0.30 -0.05 -0.08 -0.04 3.22 2.75 1x6pA1 THR 121 H -0.25 0.57 0.18 -0.55 8.28 8.23 1x6pA1 THR 121 HA -0.13 0.04 0.67 -0.75 4.39 4.21 1x6pA1 THR 121 HB -0.07 -0.14 0.04 -0.04 4.32 4.10 1x6pA1 THR 121 HG23 -0.06 0.02 -0.03 -0.04 1.22 1.11 1x6pA1 ALA 122 H -0.09 0.11 0.10 -0.55 8.40 7.97 1x6pA1 ALA 122 HA -0.10 0.19 0.32 -0.75 4.34 4.00 1x6pA1 ALA 122 HB3 -0.06 0.06 -0.27 -0.04 1.41 1.11 1x6pA1 ALA 123 H -0.05 -0.02 -0.20 -0.55 8.40 7.59 1x6pA1 ALA 123 HA -0.03 0.15 0.39 -0.75 4.34 4.10 1x6pA1 ALA 123 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.37 1x6pA1 ASP 124 H -0.05 -0.00 -0.29 -0.55 8.40 7.50 1x6pA1 ASP 124 HA -0.02 0.29 0.91 -0.75 4.63 5.06 1x6pA1 ASP 124 HB2 -0.01 0.03 0.09 -0.04 2.71 2.78 1x6pA1 ASP 124 HB3 -0.02 0.04 -0.11 -0.04 2.70 2.57 1x6pA1 GLY 125 H -0.08 0.30 0.01 -0.55 8.43 8.12 1x6pA1 GLY 125 HA2 -0.13 0.06 0.27 -0.51 4.01 3.70 1x6pA1 GLY 125 HA3 -0.03 0.08 0.39 -0.51 4.01 3.93 1x6pA1 LEU 126 H -0.09 -0.06 -0.21 -0.55 8.37 7.47 1x6pA1 LEU 126 HA 0.06 0.18 0.69 -0.75 4.35 4.53 1x6pA1 LEU 126 HB2 -0.02 -0.12 0.01 -0.04 1.64 1.47 1x6pA1 LEU 126 HB3 0.04 0.08 0.01 -0.04 1.64 1.74 1x6pA1 LEU 126 HG -0.00 0.03 -0.15 -0.04 1.64 1.47 1x6pA1 LEU 126 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1x6pA1 LEU 126 HD23 0.05 0.03 -0.06 -0.04 0.89 0.86 1x6pA1 TRP 127 H 0.29 0.16 0.23 -0.55 7.97 8.11 1x6pA1 TRP 127 HA 0.01 0.38 1.17 -0.75 4.62 5.42 1x6pA1 TRP 127 HB2 0.01 -0.04 0.11 -0.04 3.23 3.27 1x6pA1 TRP 127 HB3 0.01 0.02 -0.02 -0.04 3.23 3.20 1x6pA1 TRP 127 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 1x6pA1 TRP 127 HE1 0.01 0.04 -0.04 -0.04 10.20 10.17 1x6pA1 TRP 127 HE3 0.01 0.01 -0.24 -0.04 7.59 7.34 1x6pA1 TRP 127 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.43 1x6pA1 TRP 127 HZ3 0.02 0.01 -0.21 -0.04 7.13 6.91 1x6pA1 TRP 127 HH2 0.02 -0.00 -0.11 -0.04 7.19 7.05 1x6pA1 LYS 128 H 0.22 0.56 0.43 -0.55 8.42 9.08 1x6pA1 LYS 128 HA 0.12 0.18 0.79 -0.75 4.32 4.66 1x6pA1 LYS 128 HB2 0.06 0.02 0.11 -0.04 1.87 2.02 1x6pA1 LYS 128 HB3 0.06 0.02 -0.10 -0.04 1.79 1.73 1x6pA1 CYS 129 H 0.08 0.28 0.24 -0.55 8.50 8.54 1x6pA1 CYS 129 HA 0.10 0.33 1.18 -0.75 4.58 5.44 1x6pA1 CYS 129 HB2 0.06 -0.01 -0.08 -0.04 2.97 2.91 1x6pA1 CYS 129 HB3 0.05 0.09 0.08 -0.04 2.97 3.14 1x6pA1 THR 130 H 0.07 0.64 0.41 -0.55 8.28 8.85 1x6pA1 THR 130 HA 0.04 0.33 1.07 -0.75 4.39 5.08 1x6pA1 THR 130 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 1x6pA1 THR 130 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 1x6pA1 SER 131 H 0.04 0.64 0.41 -0.55 8.46 9.00 1x6pA1 SER 131 HA 0.05 0.30 1.04 -0.75 4.49 5.13 1x6pA1 SER 131 HB2 0.05 0.04 -0.07 -0.04 3.95 3.92 1x6pA1 SER 131 HB3 0.04 0.05 -0.03 -0.04 3.93 3.96 1x6pA1 ASP 132 H 0.05 0.33 0.25 -0.55 8.40 8.48 1x6pA1 ASP 132 HA 0.04 0.21 0.95 -0.75 4.63 5.07 1x6pA1 ASP 132 HB2 0.03 0.02 0.21 -0.04 2.71 2.93 1x6pA1 ASP 132 HB3 0.03 0.00 0.07 -0.04 2.70 2.76 1x6pA1 GLN 133 H 0.06 -0.01 -0.22 -0.55 8.47 7.76 1x6pA1 GLN 133 HA 0.08 0.11 0.44 -0.75 4.36 4.24 1x6pA1 GLN 133 HB2 0.09 0.01 -0.22 -0.04 2.15 1.99 1x6pA1 GLN 133 HB3 0.17 0.01 -0.08 -0.04 2.02 2.08 1x6pA1 GLN 133 HG2 0.08 0.03 -0.04 -0.04 2.40 2.44 1x6pA1 GLN 133 HG3 0.07 -0.11 -0.06 -0.04 2.39 2.25 1x6pA1 GLN 133 HE21 0.08 0.11 -0.01 -0.04 6.97 7.11 1x6pA1 GLN 133 HE22 0.08 -0.07 -0.08 -0.04 7.69 7.58 1x6pA1 ASP 134 H 0.17 0.14 0.09 -0.55 8.40 8.25 1x6pA1 ASP 134 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1x6pA1 ASP 134 HB2 0.25 -0.02 0.11 -0.04 2.71 3.01 1x6pA1 ASP 134 HB3 -0.04 -0.08 0.01 -0.04 2.70 2.55 1x6pA1 GLU 135 H -0.02 0.16 0.14 -0.55 8.60 8.34 1x6pA1 GLU 135 HA -0.02 0.12 0.26 -0.75 4.29 3.89 1x6pA1 GLN 136 H -0.25 0.03 -0.31 -0.55 8.47 7.40 1x6pA1 GLN 136 HA -0.18 0.13 0.31 -0.75 4.36 3.87 1x6pA1 GLN 136 HB2 -0.33 0.03 0.09 -0.04 2.15 1.90 1x6pA1 GLN 136 HB3 -0.27 -0.02 0.05 -0.04 2.02 1.74 1x6pA1 GLN 136 HG2 -0.82 -0.07 -0.08 -0.04 2.40 1.39 1x6pA1 GLN 136 HG3 -1.96 0.01 -0.22 -0.04 2.39 0.18 1x6pA1 GLN 136 HE21 -0.10 0.03 -0.01 -0.04 6.97 6.84 1x6pA1 GLN 136 HE22 -0.20 -0.04 -0.01 -0.04 7.69 7.39 1x6pA1 PHE 137 H -0.13 0.56 -0.43 -0.55 8.34 7.79 1x6pA1 PHE 137 HA 0.01 0.18 0.83 -0.75 4.62 4.89 1x6pA1 PHE 137 HB2 0.01 0.03 -0.08 -0.04 3.15 3.07 1x6pA1 PHE 137 HB3 0.01 0.01 -0.02 -0.04 3.06 3.03 1x6pA1 PHE 137 HD2 0.01 0.04 -0.16 -0.04 7.28 7.14 1x6pA1 PHE 137 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1x6pA1 PHE 137 HZ 0.01 0.04 -0.06 -0.04 7.32 7.28 1x6pA1 ILE 138 H 0.03 0.35 -0.23 -0.55 8.25 7.85 1x6pA1 ILE 138 HA 0.07 0.00 0.40 -0.75 4.18 3.90 1x6pA1 ILE 138 HB 0.02 0.10 0.04 -0.04 1.89 2.00 1x6pA1 ILE 138 HG12 0.05 -0.12 -0.21 -0.04 1.49 1.17 1x6pA1 ILE 138 HG13 0.04 0.04 -0.36 -0.04 1.21 0.89 1x6pA1 ILE 138 HG23 0.03 0.02 -0.30 -0.04 0.93 0.64 1x6pA1 ILE 138 HD13 0.02 0.02 -0.24 -0.04 0.88 0.65 1x6pA1 PRO 139 HA 0.02 0.04 0.41 -0.51 4.44 4.40 1x6pA1 PRO 139 HB2 -0.00 0.07 -0.12 -0.04 2.28 2.19 1x6pA1 PRO 139 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.97 1x6pA1 PRO 139 HG2 -0.00 0.00 0.01 -0.04 2.03 2.01 1x6pA1 PRO 139 HG3 0.00 0.02 -0.10 -0.04 2.03 1.91 1x6pA1 PRO 139 HD2 0.03 0.04 0.10 -0.04 3.68 3.81 1x6pA1 PRO 139 HD3 0.05 0.17 0.23 -0.04 3.65 4.06 1x6pA1 LYS 140 H 0.00 0.07 0.13 -0.55 8.42 8.07 1x6pA1 LYS 140 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1x6pA1 LYS 140 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 1x6pA1 LYS 140 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.86 1x6pA1 LYS 140 HG2 -0.00 0.05 -0.28 -0.04 1.46 1.18 1x6pA1 LYS 140 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.43 1x6pA1 LYS 140 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 1x6pA1 LYS 140 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1x6pA1 LYS 140 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1x6pA1 LYS 140 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 1x6pA1 GLY 141 H 0.01 0.16 0.18 -0.55 8.43 8.23 1x6pA1 GLY 141 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1x6pA1 GLY 141 HA3 0.01 0.13 0.69 -0.51 4.01 4.32 1x6pA1 CYS 142 H 0.01 0.46 -0.15 -0.55 8.50 8.28 1x6pA1 CYS 142 HA 0.03 0.23 0.86 -0.75 4.58 4.94 1x6pA1 CYS 142 HB2 0.02 0.09 -0.07 -0.04 2.97 2.97 1x6pA1 CYS 142 HB3 0.03 -0.04 -0.18 -0.04 2.97 2.74 1x6pA1 SER 143 H 0.03 0.56 0.41 -0.55 8.46 8.92 1x6pA1 SER 143 HA 0.02 0.15 0.86 -0.75 4.49 4.76 1x6pA1 SER 143 HB2 0.02 -0.09 0.16 -0.04 3.95 3.99 1x6pA1 SER 143 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.88 1x6pA1 ARG 144 H 0.01 0.08 0.10 -0.55 8.46 8.10 1x6pA1 ARG 144 HA 0.02 0.40 0.64 -0.75 4.34 4.65 1x6pA1 ARG 144 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1x6pA1 ARG 144 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 1x6pA1 ARG 144 HG2 0.02 -0.03 0.09 -0.04 1.67 1.70 1x6pA1 ARG 144 HG3 0.02 0.21 0.15 -0.04 1.67 2.02 1x6pA1 ARG 144 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1x6pA1 ARG 144 HD3 0.01 -0.05 0.05 -0.04 3.22 3.19