============================================================================= 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 -3.339 14.260 61.984 -99.200 -91.000 TRP 31 1.040 10.818 -5.491 28.316 -99.200 -91.000 TRP6 31 1.020 8.520 -5.490 27.760 -99.200 -91.000 PHE 78 1.000 3.884 12.136 47.593 -99.200 -91.000 TRP 103 1.040 17.074 2.152 44.009 -99.200 -91.000 TRP6 103 1.020 15.466 3.477 42.924 -99.200 -91.000 PHE 113 1.000 8.038 18.056 61.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6rA1 GLY 25 HA2 -0.01 0.02 0.24 -0.51 4.01 3.75 1x6rA1 GLY 25 HA3 -0.02 0.01 0.17 -0.51 4.01 3.66 1x6rA1 THR 26 H -0.08 0.14 0.12 -0.55 8.28 7.90 1x6rA1 THR 26 HA -0.07 0.24 0.87 -0.75 4.39 4.68 1x6rA1 THR 26 HB -0.12 -0.00 0.16 -0.04 4.32 4.32 1x6rA1 THR 26 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 1x6rA1 GLU 27 H -0.12 0.16 -0.06 -0.55 8.60 8.03 1x6rA1 GLU 27 HA -0.31 0.06 0.44 -0.75 4.29 3.73 1x6rA1 GLU 27 HB2 -0.12 0.06 0.12 -0.04 2.09 2.12 1x6rA1 GLU 27 HB3 -0.12 0.06 0.07 -0.04 1.99 1.96 1x6rA1 GLU 27 HG2 -0.14 -0.06 -0.36 -0.04 2.34 1.73 1x6rA1 GLU 27 HG3 -0.11 0.02 0.01 -0.04 2.34 2.22 1x6rA1 PHE 28 H -0.24 0.16 0.13 -0.55 8.34 7.83 1x6rA1 PHE 28 HA -0.05 0.20 0.63 -0.75 4.62 4.65 1x6rA1 PHE 28 HB2 -0.05 -0.00 0.20 -0.04 3.15 3.26 1x6rA1 PHE 28 HB3 -0.04 -0.07 0.18 -0.04 3.06 3.08 1x6rA1 PHE 28 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.22 1x6rA1 PHE 28 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1x6rA1 PHE 28 HZ -0.01 0.02 0.02 -0.04 7.32 7.30 1x6rA1 ALA 29 H -0.11 0.51 -0.16 -0.55 8.40 8.09 1x6rA1 ALA 29 HA -0.23 0.00 -0.00 -0.75 4.34 3.36 1x6rA1 ALA 29 HB3 -0.94 0.03 -0.01 -0.04 1.41 0.45 1x6rA1 ARG 30 H -0.00 0.13 -0.08 -0.55 8.46 7.96 1x6rA1 ARG 30 HA 0.12 0.19 0.55 -0.75 4.34 4.44 1x6rA1 ARG 30 HB2 0.10 0.00 0.05 -0.04 1.90 2.01 1x6rA1 ARG 30 HB3 0.23 0.00 0.09 -0.04 1.80 2.07 1x6rA1 ARG 30 HG2 0.05 0.02 -0.08 -0.04 1.67 1.61 1x6rA1 ARG 30 HG3 0.08 0.08 0.00 -0.04 1.67 1.79 1x6rA1 SER 31 H 0.03 0.09 -0.20 -0.55 8.46 7.83 1x6rA1 SER 31 HA -0.03 0.09 0.41 -0.75 4.49 4.20 1x6rA1 SER 31 HB2 -0.03 0.00 0.05 -0.04 3.95 3.92 1x6rA1 SER 31 HB3 -0.09 0.00 0.07 -0.04 3.93 3.87 1x6rA1 GLU 32 H -0.01 0.42 -0.27 -0.55 8.60 8.20 1x6rA1 GLU 32 HA -0.03 0.03 0.38 -0.75 4.29 3.92 1x6rA1 GLU 32 HB2 -0.06 0.14 0.10 -0.04 2.09 2.23 1x6rA1 GLU 32 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 1x6rA1 GLU 32 HG2 0.03 0.02 0.01 -0.04 2.34 2.35 1x6rA1 GLU 32 HG3 0.05 0.11 -0.00 -0.04 2.34 2.46 1x6rA1 GLY 33 H -0.03 0.41 -0.14 -0.55 8.43 8.13 1x6rA1 GLY 33 HA2 -0.04 -0.02 0.40 -0.51 4.01 3.83 1x6rA1 GLY 33 HA3 0.01 0.25 0.33 -0.51 4.01 4.08 1x6rA1 ALA 34 H -0.03 0.42 -0.19 -0.55 8.40 8.06 1x6rA1 ALA 34 HA -0.04 0.04 0.43 -0.75 4.34 4.00 1x6rA1 ALA 34 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1x6rA1 SER 35 H -0.08 0.58 -0.17 -0.55 8.46 8.24 1x6rA1 SER 35 HA -0.10 0.03 0.41 -0.75 4.49 4.07 1x6rA1 SER 35 HB2 -0.07 0.00 0.10 -0.04 3.95 3.94 1x6rA1 SER 35 HB3 -0.09 0.10 0.17 -0.04 3.93 4.06 1x6rA1 ALA 36 H -0.24 0.61 -0.13 -0.55 8.40 8.10 1x6rA1 ALA 36 HA -1.12 -0.01 0.33 -0.75 4.34 2.79 1x6rA1 ALA 36 HB3 -0.53 0.02 0.02 -0.04 1.41 0.87 1x6rA1 LEU 37 H -0.17 0.62 -0.12 -0.55 8.37 8.16 1x6rA1 LEU 37 HA -0.08 -0.01 0.38 -0.75 4.35 3.88 1x6rA1 LEU 37 HB2 -0.05 0.01 0.09 -0.04 1.64 1.66 1x6rA1 LEU 37 HB3 -0.06 0.10 0.12 -0.04 1.64 1.76 1x6rA1 LEU 37 HG -0.05 -0.03 -0.18 -0.04 1.64 1.33 1x6rA1 LEU 37 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 1x6rA1 LEU 37 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 1x6rA1 ALA 38 H -0.12 0.51 -0.26 -0.55 8.40 7.99 1x6rA1 ALA 38 HA -0.06 -0.00 0.47 -0.75 4.34 3.99 1x6rA1 ALA 38 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1x6rA1 SER 39 H -0.14 0.38 -0.40 -0.55 8.46 7.75 1x6rA1 SER 39 HA -0.01 0.09 0.72 -0.75 4.49 4.53 1x6rA1 SER 39 HB2 -0.07 0.14 0.06 -0.04 3.95 4.04 1x6rA1 SER 39 HB3 0.15 -0.08 -0.03 -0.04 3.93 3.93 1x6rA1 VAL 40 H -0.03 0.31 -0.15 -0.55 8.24 7.82 1x6rA1 VAL 40 HA 0.04 0.21 1.01 -0.75 4.13 4.63 1x6rA1 VAL 40 HB 0.06 -0.05 -0.07 -0.04 2.12 2.02 1x6rA1 VAL 40 HG13 0.20 -0.01 -0.22 -0.04 0.97 0.90 1x6rA1 VAL 40 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 1x6rA1 ASN 41 H -0.05 0.70 0.14 -0.55 8.53 8.77 1x6rA1 ASN 41 HA -0.15 -0.01 0.36 -0.75 4.76 4.21 1x6rA1 ASN 41 HB2 -0.07 0.16 0.11 -0.04 2.88 3.04 1x6rA1 ASN 41 HB3 -0.08 0.03 0.03 -0.04 2.79 2.73 1x6rA1 ASN 41 HD21 -0.10 -0.02 -0.06 -0.04 7.03 6.82 1x6rA1 ASN 41 HD22 -0.09 0.02 -0.12 -0.04 7.74 7.51 1x6rA1 PRO 42 HA -0.10 0.05 0.52 -0.51 4.44 4.40 1x6rA1 PRO 42 HB2 -0.04 0.06 -0.07 -0.04 2.28 2.19 1x6rA1 PRO 42 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 1x6rA1 PRO 42 HG2 -0.03 0.12 0.02 -0.04 2.03 2.10 1x6rA1 PRO 42 HG3 -0.05 -0.01 0.04 -0.04 2.03 1.96 1x6rA1 PRO 42 HD2 -0.04 0.12 -0.60 -0.04 3.68 3.12 1x6rA1 PRO 42 HD3 -0.06 0.10 -0.04 -0.04 3.65 3.61 1x6rA1 LEU 43 H -0.07 0.44 -0.49 -0.55 8.37 7.70 1x6rA1 LEU 43 HA -0.03 0.04 0.37 -0.75 4.35 3.97 1x6rA1 LEU 43 HB2 -0.02 0.18 0.05 -0.04 1.64 1.81 1x6rA1 LEU 43 HB3 0.03 -0.08 0.07 -0.04 1.64 1.62 1x6rA1 LEU 43 HG 0.00 0.08 0.01 -0.04 1.64 1.69 1x6rA1 LEU 43 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 1x6rA1 LEU 43 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.81 1x6rA1 LYS 44 H -0.29 0.46 -0.32 -0.55 8.42 7.71 1x6rA1 LYS 44 HA -0.53 0.03 0.48 -0.75 4.32 3.54 1x6rA1 LYS 44 HB2 -0.54 0.07 0.06 -0.04 1.87 1.43 1x6rA1 LYS 44 HB3 -1.15 -0.03 -0.02 -0.04 1.79 0.55 1x6rA1 LYS 44 HG2 -2.43 -0.05 -0.01 -0.04 1.46 -1.07 1x6rA1 LYS 44 HG3 -0.68 0.10 0.07 -0.04 1.46 0.91 1x6rA1 LYS 44 HD2 -1.27 -0.04 -0.03 -0.04 1.69 0.31 1x6rA1 LYS 44 HD3 -0.54 -0.03 -0.04 -0.04 1.68 1.03 1x6rA1 LYS 44 HE2 -0.31 0.11 0.07 -0.04 2.99 2.82 1x6rA1 LYS 44 HE3 -0.42 -0.02 0.00 -0.04 2.99 2.51 1x6rA1 THR 45 H -0.16 0.32 -0.18 -0.55 8.28 7.71 1x6rA1 THR 45 HA -0.04 0.04 0.52 -0.75 4.39 4.15 1x6rA1 THR 45 HB -0.06 0.17 0.12 -0.04 4.32 4.51 1x6rA1 THR 45 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 1x6rA1 THR 46 H -0.03 0.26 -0.15 -0.55 8.28 7.81 1x6rA1 THR 46 HA 0.00 0.02 0.45 -0.75 4.39 4.11 1x6rA1 THR 46 HB 0.02 0.09 0.15 -0.04 4.32 4.54 1x6rA1 THR 46 HG23 0.02 0.03 -0.04 -0.04 1.22 1.19 1x6rA1 VAL 47 H 0.07 0.57 -0.18 -0.55 8.24 8.15 1x6rA1 VAL 47 HA 0.12 0.03 0.43 -0.75 4.13 3.95 1x6rA1 VAL 47 HB 0.35 0.11 0.15 -0.04 2.12 2.70 1x6rA1 VAL 47 HG13 0.24 -0.02 -0.15 -0.04 0.97 1.01 1x6rA1 VAL 47 HG23 0.21 0.02 -0.01 -0.04 0.95 1.13 1x6rA1 GLU 48 H 0.13 0.58 -0.10 -0.55 8.60 8.66 1x6rA1 GLU 48 HA 0.14 0.02 0.31 -0.75 4.29 4.00 1x6rA1 GLU 48 HB2 0.08 0.05 0.16 -0.04 2.09 2.33 1x6rA1 GLU 48 HB3 0.10 -0.04 0.01 -0.04 1.99 2.02 1x6rA1 GLU 48 HG2 0.33 0.19 0.09 -0.04 2.34 2.91 1x6rA1 GLU 48 HG3 0.20 -0.06 0.00 -0.04 2.34 2.44 1x6rA1 GLU 49 H 0.04 0.58 -0.18 -0.55 8.60 8.49 1x6rA1 GLU 49 HA 0.00 -0.00 0.39 -0.75 4.29 3.93 1x6rA1 GLU 49 HB2 -0.01 0.11 0.12 -0.04 2.09 2.26 1x6rA1 GLU 49 HB3 -0.04 -0.06 0.00 -0.04 1.99 1.86 1x6rA1 GLU 49 HG2 -0.00 0.12 0.07 -0.04 2.34 2.49 1x6rA1 GLU 49 HG3 -0.02 -0.06 -0.03 -0.04 2.34 2.19 1x6rA1 ALA 50 H 0.04 0.49 -0.20 -0.55 8.40 8.19 1x6rA1 ALA 50 HA -0.01 -0.03 0.40 -0.75 4.34 3.95 1x6rA1 ALA 50 HB3 0.10 0.02 -0.06 -0.04 1.41 1.43 1x6rA1 LEU 51 H 0.08 0.55 -0.10 -0.55 8.37 8.36 1x6rA1 LEU 51 HA 0.10 0.20 0.40 -0.75 4.35 4.30 1x6rA1 LEU 51 HB2 0.07 0.05 0.08 -0.04 1.64 1.81 1x6rA1 LEU 51 HB3 0.06 -0.04 0.01 -0.04 1.64 1.62 1x6rA1 LEU 51 HG 0.09 0.22 0.01 -0.04 1.64 1.93 1x6rA1 LEU 51 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 1x6rA1 LEU 51 HD23 0.07 0.03 -0.20 -0.04 0.89 0.75 1x6rA1 SER 52 H 0.05 0.54 -0.23 -0.55 8.46 8.28 1x6rA1 SER 52 HA 0.04 0.02 0.51 -0.75 4.49 4.31 1x6rA1 SER 52 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1x6rA1 SER 52 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 1x6rA1 ARG 53 H 0.03 0.38 -0.41 -0.55 8.46 7.91 1x6rA1 ARG 53 HA 0.03 0.06 0.68 -0.75 4.34 4.35 1x6rA1 ARG 53 HB2 -0.13 0.14 0.10 -0.04 1.90 1.97 1x6rA1 ARG 53 HB3 -0.22 -0.08 0.07 -0.04 1.80 1.53 1x6rA1 ARG 53 HG2 -0.19 -0.08 0.02 -0.04 1.67 1.38 1x6rA1 ARG 53 HG3 -0.11 0.05 -0.02 -0.04 1.67 1.54 1x6rA1 ARG 53 HD2 -0.26 -0.07 -0.05 -0.04 3.22 2.79 1x6rA1 ARG 53 HD3 -0.32 0.06 -0.04 -0.04 3.22 2.89 1x6rA1 GLY 54 H 0.12 0.48 -0.33 -0.55 8.43 8.16 1x6rA1 GLY 54 HA2 0.12 0.06 0.35 -0.51 4.01 4.03 1x6rA1 GLY 54 HA3 0.16 0.00 0.61 -0.51 4.01 4.26 1x6rA1 TRP 55 H 0.38 0.33 -0.07 -0.55 7.97 8.06 1x6rA1 TRP 55 HA 0.01 0.18 0.78 -0.75 4.62 4.83 1x6rA1 TRP 55 HB2 0.02 0.02 0.01 -0.04 3.23 3.24 1x6rA1 TRP 55 HB3 0.01 0.01 -0.12 -0.04 3.23 3.09 1x6rA1 TRP 55 HD1 0.01 0.14 -0.55 -0.04 7.22 6.78 1x6rA1 TRP 55 HE1 0.01 0.00 -0.05 -0.04 10.20 10.12 1x6rA1 TRP 55 HE3 0.01 0.01 -0.51 -0.04 7.59 7.07 1x6rA1 TRP 55 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.38 1x6rA1 TRP 55 HZ3 0.01 -0.12 -0.32 -0.04 7.13 6.66 1x6rA1 TRP 55 HH2 0.01 -0.10 -0.14 -0.04 7.19 6.92 1x6rA1 SER 56 H 0.08 0.64 0.35 -0.55 8.46 8.98 1x6rA1 SER 56 HA 0.09 0.23 0.86 -0.75 4.49 4.91 1x6rA1 SER 56 HB2 0.02 -0.00 0.04 -0.04 3.95 3.96 1x6rA1 SER 56 HB3 0.03 -0.11 -0.12 -0.04 3.93 3.70 1x6rA1 VAL 57 H 0.07 0.60 0.35 -0.55 8.24 8.72 1x6rA1 VAL 57 HA 0.10 0.33 0.98 -0.75 4.13 4.78 1x6rA1 VAL 57 HB 0.10 0.00 -0.01 -0.04 2.12 2.17 1x6rA1 VAL 57 HG13 0.08 0.01 0.04 -0.04 0.97 1.06 1x6rA1 VAL 57 HG23 0.08 0.04 -0.11 -0.04 0.95 0.91 1x6rA1 LYS 58 H 0.07 0.62 0.22 -0.55 8.42 8.78 1x6rA1 LYS 58 HA 0.04 0.08 0.94 -0.75 4.32 4.63 1x6rA1 LYS 58 HB2 0.03 -0.01 0.04 -0.04 1.87 1.89 1x6rA1 LYS 58 HB3 0.04 -0.01 -0.19 -0.04 1.79 1.59 1x6rA1 LYS 58 HG2 0.06 -0.02 -0.44 -0.04 1.46 1.02 1x6rA1 LYS 58 HG3 0.04 0.11 -0.36 -0.04 1.46 1.21 1x6rA1 LYS 58 HD2 0.03 0.03 -0.11 -0.04 1.69 1.60 1x6rA1 LYS 58 HD3 0.03 -0.04 -0.15 -0.04 1.68 1.48 1x6rA1 LYS 58 HE2 0.06 -0.02 -0.28 -0.04 2.99 2.71 1x6rA1 LYS 58 HE3 0.05 0.03 -0.24 -0.04 2.99 2.78 1x6rA1 SER 59 H 0.03 0.11 0.15 -0.55 8.46 8.20 1x6rA1 SER 59 HA 0.03 0.06 0.48 -0.75 4.49 4.31 1x6rA1 SER 59 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1x6rA1 SER 59 HB3 0.02 0.03 0.16 -0.04 3.93 4.10 1x6rA1 GLY 60 H 0.02 0.13 0.24 -0.55 8.43 8.28 1x6rA1 GLY 60 HA2 0.02 0.07 0.37 -0.51 4.01 3.95 1x6rA1 GLY 60 HA3 0.02 0.11 0.43 -0.51 4.01 4.05 1x6rA1 THR 61 H 0.02 0.13 0.16 -0.55 8.28 8.04 1x6rA1 THR 61 HA 0.02 0.09 0.61 -0.75 4.39 4.36 1x6rA1 THR 61 HB 0.02 0.04 0.02 -0.04 4.32 4.36 1x6rA1 THR 61 HG23 0.01 0.01 -0.47 -0.04 1.22 0.73 1x6rA1 GLY 62 H 0.02 0.28 0.17 -0.55 8.43 8.35 1x6rA1 GLY 62 HA2 0.02 -0.01 0.25 -0.51 4.01 3.77 1x6rA1 GLY 62 HA3 0.03 0.20 0.80 -0.51 4.01 4.52 1x6rA1 THR 63 H 0.03 0.16 0.15 -0.55 8.28 8.08 1x6rA1 THR 63 HA 0.04 0.14 0.84 -0.75 4.39 4.66 1x6rA1 THR 63 HB 0.05 0.08 0.12 -0.04 4.32 4.53 1x6rA1 THR 63 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 1x6rA1 GLU 64 H 0.07 0.11 0.16 -0.55 8.60 8.39 1x6rA1 GLU 64 HA 0.19 0.25 0.79 -0.75 4.29 4.76 1x6rA1 GLU 64 HB2 0.12 -0.07 0.07 -0.04 2.09 2.18 1x6rA1 GLU 64 HB3 0.41 0.02 -0.12 -0.04 1.99 2.26 1x6rA1 GLU 64 HG2 0.09 0.05 0.09 -0.04 2.34 2.54 1x6rA1 GLU 64 HG3 0.03 -0.03 0.10 -0.04 2.34 2.40 1x6rA1 ASP 65 H 0.22 0.75 0.28 -0.55 8.40 9.11 1x6rA1 ASP 65 HA 0.07 0.11 0.78 -0.75 4.63 4.83 1x6rA1 ASP 65 HB2 0.04 0.15 0.04 -0.04 2.71 2.89 1x6rA1 ASP 65 HB3 0.01 -0.02 0.26 -0.04 2.70 2.91 1x6rA1 ALA 66 H 0.09 0.25 0.11 -0.55 8.40 8.30 1x6rA1 ALA 66 HA -0.19 0.14 0.42 -0.75 4.34 3.96 1x6rA1 ALA 66 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 1x6rA1 THR 67 H -0.05 -0.02 -0.23 -0.55 8.28 7.43 1x6rA1 THR 67 HA -0.08 0.18 0.59 -0.75 4.39 4.32 1x6rA1 THR 67 HB -0.05 -0.09 0.10 -0.04 4.32 4.24 1x6rA1 THR 67 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 1x6rA1 LYS 68 H -0.12 -0.00 -0.08 -0.55 8.42 7.66 1x6rA1 LYS 68 HA -0.14 0.18 0.55 -0.75 4.32 4.16 1x6rA1 LYS 68 HB2 -0.09 -0.05 -0.00 -0.04 1.87 1.69 1x6rA1 LYS 68 HB3 -0.09 0.06 0.01 -0.04 1.79 1.72 1x6rA1 LYS 68 HG2 -0.06 0.05 -0.06 -0.04 1.46 1.34 1x6rA1 LYS 68 HG3 -0.05 -0.08 -0.01 -0.04 1.46 1.28 1x6rA1 LYS 68 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1x6rA1 LYS 68 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.61 1x6rA1 LYS 68 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1x6rA1 LYS 68 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1x6rA1 LYS 69 H -0.44 0.07 -0.39 -0.55 8.42 7.10 1x6rA1 LYS 69 HA -1.84 0.03 0.30 -0.75 4.32 2.05 1x6rA1 LYS 69 HB2 -0.64 0.13 0.15 -0.04 1.87 1.46 1x6rA1 LYS 69 HB3 -2.05 -0.01 0.13 -0.04 1.79 -0.18 1x6rA1 LYS 69 HG2 -0.80 0.09 -0.13 -0.04 1.46 0.58 1x6rA1 LYS 69 HG3 -0.46 0.04 -0.26 -0.04 1.46 0.74 1x6rA1 LYS 69 HD2 -0.38 0.04 -0.02 -0.04 1.69 1.28 1x6rA1 LYS 69 HD3 -0.91 -0.02 -0.02 -0.04 1.68 0.68 1x6rA1 LYS 69 HE2 -0.06 -0.04 0.00 -0.04 2.99 2.85 1x6rA1 LYS 69 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1x6rA1 GLU 70 H -0.13 0.23 0.10 -0.55 8.60 8.25 1x6rA1 GLU 70 HA 0.12 0.34 0.77 -0.75 4.29 4.77 1x6rA1 GLU 70 HB2 0.02 -0.12 -0.00 -0.04 2.09 1.95 1x6rA1 GLU 70 HB3 0.06 -0.00 -0.19 -0.04 1.99 1.81 1x6rA1 GLU 70 HG2 0.00 0.03 -0.19 -0.04 2.34 2.14 1x6rA1 GLU 70 HG3 -0.07 0.10 -0.56 -0.04 2.34 1.76 1x6rA1 VAL 71 H 0.21 0.78 0.27 -0.55 8.24 8.95 1x6rA1 VAL 71 HA 0.19 0.06 0.81 -0.75 4.13 4.43 1x6rA1 VAL 71 HB 0.14 0.02 0.08 -0.04 2.12 2.32 1x6rA1 VAL 71 HG13 0.04 0.05 -0.14 -0.04 0.97 0.88 1x6rA1 VAL 71 HG23 0.18 -0.01 -0.13 -0.04 0.95 0.95 1x6rA1 PRO 72 HA 0.06 0.23 0.50 -0.51 4.44 4.71 1x6rA1 PRO 72 HB2 0.04 0.00 -0.33 -0.04 2.28 1.95 1x6rA1 PRO 72 HB3 0.04 0.08 -0.38 -0.04 2.02 1.72 1x6rA1 PRO 72 HG2 0.04 0.06 -0.28 -0.04 2.03 1.81 1x6rA1 PRO 72 HG3 0.05 -0.04 -0.68 -0.04 2.03 1.32 1x6rA1 PRO 72 HD2 0.07 0.04 -0.04 -0.04 3.68 3.71 1x6rA1 PRO 72 HD3 0.09 0.23 -0.24 -0.04 3.65 3.69 1x6rA1 LEU 73 H 0.04 0.40 0.21 -0.55 8.37 8.48 1x6rA1 LEU 73 HA 0.04 0.07 0.45 -0.75 4.35 4.15 1x6rA1 LEU 73 HB2 0.04 -0.08 0.20 -0.04 1.64 1.76 1x6rA1 LEU 73 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 1x6rA1 LEU 73 HG 0.05 0.15 -0.02 -0.04 1.64 1.78 1x6rA1 LEU 73 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 1x6rA1 LEU 73 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 1x6rA1 GLY 74 H 0.03 0.55 -0.07 -0.55 8.43 8.39 1x6rA1 GLY 74 HA2 0.02 -0.08 0.28 -0.51 4.01 3.72 1x6rA1 GLY 74 HA3 0.02 0.18 0.54 -0.51 4.01 4.24 1x6rA1 VAL 75 H 0.02 0.15 -0.22 -0.55 8.24 7.65 1x6rA1 VAL 75 HA 0.02 0.13 0.83 -0.75 4.13 4.36 1x6rA1 VAL 75 HB 0.02 0.08 -0.14 -0.04 2.12 2.04 1x6rA1 VAL 75 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1x6rA1 VAL 75 HG23 0.04 0.06 0.02 -0.04 0.95 1.03 1x6rA1 ALA 76 H 0.02 0.16 0.11 -0.55 8.40 8.14 1x6rA1 ALA 76 HA 0.01 0.08 0.65 -0.75 4.34 4.32 1x6rA1 ALA 76 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1x6rA1 ALA 77 H -0.00 0.15 0.21 -0.55 8.40 8.21 1x6rA1 ALA 77 HA -0.02 0.15 0.43 -0.75 4.34 4.15 1x6rA1 ALA 77 HB3 -0.03 0.02 0.20 -0.04 1.41 1.56 1x6rA1 ASP 78 H -0.00 -0.01 -0.29 -0.55 8.40 7.55 1x6rA1 ASP 78 HA -0.02 0.38 0.76 -0.75 4.63 4.99 1x6rA1 ASP 78 HB2 -0.00 0.06 0.09 -0.04 2.71 2.82 1x6rA1 ASP 78 HB3 -0.01 -0.02 -0.00 -0.04 2.70 2.62 1x6rA1 ALA 79 H 0.03 0.41 -0.33 -0.55 8.40 7.96 1x6rA1 ALA 79 HA 0.03 0.00 0.25 -0.75 4.34 3.86 1x6rA1 ALA 79 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1x6rA1 ASN 80 H 0.12 0.20 -0.29 -0.55 8.53 8.01 1x6rA1 ASN 80 HA 0.08 0.11 0.82 -0.75 4.76 5.02 1x6rA1 ASN 80 HB2 0.14 0.06 -0.08 -0.04 2.88 2.97 1x6rA1 ASN 80 HB3 0.43 0.02 0.03 -0.04 2.79 3.23 1x6rA1 ASN 80 HD21 -0.12 -0.08 -0.30 -0.04 7.03 6.50 1x6rA1 ASN 80 HD22 -0.08 0.11 -0.12 -0.04 7.74 7.61 1x6rA1 LYS 81 H 0.06 0.18 0.09 -0.55 8.42 8.20 1x6rA1 LYS 81 HA 0.05 0.18 0.29 -0.75 4.32 4.09 1x6rA1 LYS 81 HB2 0.04 -0.03 0.06 -0.04 1.87 1.90 1x6rA1 LYS 81 HB3 0.04 0.02 0.13 -0.04 1.79 1.94 1x6rA1 LYS 81 HG2 0.03 0.02 0.04 -0.04 1.46 1.52 1x6rA1 LYS 81 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1x6rA1 LYS 81 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1x6rA1 LYS 81 HD3 0.03 0.08 -0.15 -0.04 1.68 1.60 1x6rA1 LYS 81 HE2 0.02 0.13 -0.04 -0.04 2.99 3.06 1x6rA1 LYS 81 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1x6rA1 LEU 82 H 0.14 0.01 -0.47 -0.55 8.37 7.50 1x6rA1 LEU 82 HA 0.10 0.18 0.56 -0.75 4.35 4.43 1x6rA1 LEU 82 HB2 0.19 0.03 -0.14 -0.04 1.64 1.68 1x6rA1 LEU 82 HB3 0.18 -0.05 -0.08 -0.04 1.64 1.64 1x6rA1 LEU 82 HG 0.05 -0.02 -0.08 -0.04 1.64 1.55 1x6rA1 LEU 82 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1x6rA1 LEU 82 HD23 0.05 0.02 -0.08 -0.04 0.89 0.84 1x6rA1 GLY 83 H 0.14 0.65 -0.11 -0.55 8.43 8.56 1x6rA1 GLY 83 HA2 -0.06 -0.12 0.47 -0.51 4.01 3.80 1x6rA1 GLY 83 HA3 -0.14 0.13 0.47 -0.51 4.01 3.95 1x6rA1 THR 84 H -0.53 0.47 0.39 -0.55 8.28 8.06 1x6rA1 THR 84 HA -0.28 0.46 1.18 -0.75 4.39 5.00 1x6rA1 THR 84 HB -0.12 0.00 -0.09 -0.04 4.32 4.07 1x6rA1 THR 84 HG23 -0.13 -0.02 0.04 -0.04 1.22 1.07 1x6rA1 ILE 85 H -0.16 0.53 0.43 -0.55 8.25 8.50 1x6rA1 ILE 85 HA -0.12 0.35 0.95 -0.75 4.18 4.60 1x6rA1 ILE 85 HB -0.01 -0.06 0.17 -0.04 1.89 1.95 1x6rA1 ILE 85 HG12 0.21 0.03 -0.08 -0.04 1.49 1.61 1x6rA1 ILE 85 HG13 -0.06 -0.08 -0.11 -0.04 1.21 0.91 1x6rA1 ILE 85 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1x6rA1 ILE 85 HD13 0.13 0.01 -0.06 -0.04 0.88 0.92 1x6rA1 ALA 86 H -0.01 0.56 0.43 -0.55 8.40 8.83 1x6rA1 ALA 86 HA -0.00 0.10 0.88 -0.75 4.34 4.56 1x6rA1 ALA 86 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1x6rA1 LEU 87 H 0.02 0.19 0.21 -0.55 8.37 8.24 1x6rA1 LEU 87 HA 0.05 0.37 1.04 -0.75 4.35 5.06 1x6rA1 LEU 87 HB2 0.05 -0.02 -0.03 -0.04 1.64 1.60 1x6rA1 LEU 87 HB3 0.04 -0.13 0.10 -0.04 1.64 1.60 1x6rA1 LEU 87 HG 0.04 0.20 -0.40 -0.04 1.64 1.44 1x6rA1 LEU 87 HD13 0.08 0.03 -0.06 -0.04 0.93 0.94 1x6rA1 LEU 87 HD23 0.05 -0.04 -0.19 -0.04 0.89 0.67 1x6rA1 LYS 88 H 0.04 0.68 0.33 -0.55 8.42 8.91 1x6rA1 LYS 88 HA 0.01 0.00 0.57 -0.75 4.32 4.16 1x6rA1 LYS 88 HB2 0.01 -0.01 -0.15 -0.04 1.87 1.68 1x6rA1 LYS 88 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1x6rA1 PRO 89 HA 0.01 0.04 0.38 -0.51 4.44 4.36 1x6rA1 PRO 89 HB2 0.00 0.19 -0.02 -0.04 2.28 2.42 1x6rA1 PRO 89 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 1x6rA1 PRO 89 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 1x6rA1 PRO 89 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1x6rA1 PRO 89 HD2 -0.01 0.05 0.45 -0.04 3.68 4.13 1x6rA1 PRO 89 HD3 -0.01 0.24 0.24 -0.04 3.65 4.07 1x6rA1 ASP 90 H 0.01 0.20 0.07 -0.55 8.40 8.12 1x6rA1 ASP 90 HA 0.02 0.07 0.72 -0.75 4.63 4.69 1x6rA1 ASP 90 HB2 0.02 0.22 -0.17 -0.04 2.71 2.74 1x6rA1 ASP 90 HB3 0.01 -0.01 0.20 -0.04 2.70 2.86 1x6rA1 PRO 91 HA 0.03 0.16 0.51 -0.51 4.44 4.62 1x6rA1 PRO 91 HB2 0.02 0.05 -0.13 -0.04 2.28 2.17 1x6rA1 PRO 91 HB3 0.02 -0.04 -0.06 -0.04 2.02 1.90 1x6rA1 PRO 91 HG2 -0.00 0.01 -0.06 -0.04 2.03 1.94 1x6rA1 PRO 91 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 1x6rA1 PRO 91 HD2 0.00 0.09 0.33 -0.04 3.68 4.06 1x6rA1 PRO 91 HD3 0.00 0.06 0.19 -0.04 3.65 3.87 1x6rA1 ALA 92 H 0.04 0.66 0.32 -0.55 8.40 8.87 1x6rA1 ALA 92 HA 0.01 0.10 0.87 -0.75 4.34 4.57 1x6rA1 ALA 92 HB3 0.03 0.06 0.04 -0.04 1.41 1.49 1x6rA1 ASP 93 H 0.01 0.10 0.15 -0.55 8.40 8.11 1x6rA1 ASP 93 HA 0.04 0.31 0.86 -0.75 4.63 5.09 1x6rA1 ASP 93 HB2 0.01 0.13 0.09 -0.04 2.71 2.90 1x6rA1 ASP 93 HB3 0.00 0.02 -0.07 -0.04 2.70 2.61 1x6rA1 GLY 94 H 0.00 0.05 -0.02 -0.55 8.43 7.92 1x6rA1 GLY 94 HA2 -0.02 0.06 0.32 -0.51 4.01 3.85 1x6rA1 GLY 94 HA3 0.01 0.25 0.60 -0.51 4.01 4.36 1x6rA1 THR 95 H -0.01 0.01 -0.29 -0.55 8.28 7.44 1x6rA1 THR 95 HA -0.02 0.22 0.64 -0.75 4.39 4.48 1x6rA1 THR 95 HB -0.01 -0.00 0.12 -0.04 4.32 4.39 1x6rA1 THR 95 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.12 1x6rA1 ALA 96 H -0.03 0.09 -0.17 -0.55 8.40 7.75 1x6rA1 ALA 96 HA -0.03 0.12 0.53 -0.75 4.34 4.20 1x6rA1 ALA 96 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1x6rA1 ASP 97 H -0.04 0.08 0.15 -0.55 8.40 8.03 1x6rA1 ASP 97 HA -0.11 0.13 0.55 -0.75 4.63 4.44 1x6rA1 ASP 97 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.72 1x6rA1 ASP 97 HB3 -0.08 0.10 -0.01 -0.04 2.70 2.67 1x6rA1 ILE 98 H -0.19 0.54 0.41 -0.55 8.25 8.47 1x6rA1 ILE 98 HA -0.04 0.33 1.12 -0.75 4.18 4.84 1x6rA1 ILE 98 HB -0.23 -0.07 0.20 -0.04 1.89 1.75 1x6rA1 ILE 98 HG12 -0.01 0.03 0.01 -0.04 1.49 1.47 1x6rA1 ILE 98 HG13 -0.07 0.12 -0.14 -0.04 1.21 1.08 1x6rA1 ILE 98 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 1x6rA1 ILE 98 HD13 -0.03 -0.04 -0.04 -0.04 0.88 0.73 1x6rA1 THR 99 H 0.01 0.78 0.40 -0.55 8.28 8.93 1x6rA1 THR 99 HA 0.06 0.37 1.17 -0.75 4.39 5.24 1x6rA1 THR 99 HB 0.02 0.00 -0.05 -0.04 4.32 4.25 1x6rA1 THR 99 HG23 0.01 0.01 -0.01 -0.04 1.22 1.20 1x6rA1 LEU 100 H 0.18 0.68 0.37 -0.55 8.37 9.06 1x6rA1 LEU 100 HA 0.10 0.32 1.03 -0.75 4.35 5.04 1x6rA1 LEU 100 HB2 0.22 -0.04 0.21 -0.04 1.64 1.99 1x6rA1 LEU 100 HB3 0.13 0.00 0.06 -0.04 1.64 1.79 1x6rA1 LEU 100 HG 0.24 -0.02 -0.15 -0.04 1.64 1.66 1x6rA1 LEU 100 HD13 0.18 0.01 -0.11 -0.04 0.93 0.97 1x6rA1 LEU 100 HD23 0.10 0.02 0.02 -0.04 0.89 0.99 1x6rA1 THR 101 H 0.06 0.57 0.34 -0.55 8.28 8.70 1x6rA1 THR 101 HA 0.10 0.34 1.25 -0.75 4.39 5.33 1x6rA1 THR 101 HB 0.04 0.00 -0.08 -0.04 4.32 4.24 1x6rA1 THR 101 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.01 1x6rA1 PHE 102 H 0.19 0.65 0.32 -0.55 8.34 8.95 1x6rA1 PHE 102 HA 0.02 0.31 0.88 -0.75 4.62 5.07 1x6rA1 PHE 102 HB2 0.02 0.03 -0.01 -0.04 3.15 3.15 1x6rA1 PHE 102 HB3 0.02 -0.11 0.12 -0.04 3.06 3.06 1x6rA1 PHE 102 HD2 0.01 -0.02 -0.33 -0.04 7.28 6.90 1x6rA1 PHE 102 HE2 0.01 -0.00 -0.33 -0.04 7.38 7.01 1x6rA1 PHE 102 HZ 0.01 -0.05 -0.26 -0.04 7.32 6.97 1x6rA1 THR 103 H -0.36 0.70 0.25 -0.55 8.28 8.32 1x6rA1 THR 103 HA 0.04 0.22 0.95 -0.75 4.39 4.85 1x6rA1 THR 103 HB -0.13 -0.04 0.23 -0.04 4.32 4.35 1x6rA1 THR 103 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1x6rA1 MET 104 H 0.11 0.82 0.26 -0.55 8.47 9.11 1x6rA1 MET 104 HA 0.21 0.18 0.59 -0.75 4.52 4.74 1x6rA1 MET 104 HB2 0.10 0.14 0.30 -0.04 2.15 2.64 1x6rA1 MET 104 HB3 0.12 -0.10 0.15 -0.04 2.03 2.15 1x6rA1 MET 104 HG2 0.31 -0.03 -0.15 -0.04 2.63 2.71 1x6rA1 MET 104 HG3 0.31 0.07 -0.11 -0.04 2.56 2.79 1x6rA1 MET 104 HE3 0.00 -0.01 -0.19 -0.04 2.10 1.86 1x6rA1 GLY 105 H -0.01 0.37 0.07 -0.55 8.43 8.31 1x6rA1 GLY 105 HA2 0.01 -0.00 0.44 -0.51 4.01 3.95 1x6rA1 GLY 105 HA3 -0.01 0.03 0.30 -0.51 4.01 3.83 1x6rA1 GLY 106 H 0.05 0.42 -0.24 -0.55 8.43 8.11 1x6rA1 GLY 106 HA2 0.02 0.13 0.74 -0.51 4.01 4.39 1x6rA1 GLY 106 HA3 0.04 0.13 0.25 -0.51 4.01 3.91 1x6rA1 ALA 107 H 0.04 0.24 -0.30 -0.55 8.40 7.83 1x6rA1 ALA 107 HA 0.03 0.04 0.52 -0.75 4.34 4.17 1x6rA1 ALA 107 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 1x6rA1 GLY 108 H -0.02 -0.02 0.09 -0.55 8.43 7.94 1x6rA1 GLY 108 HA2 -0.03 0.21 0.50 -0.51 4.01 4.18 1x6rA1 GLY 108 HA3 -0.05 -0.07 0.34 -0.51 4.01 3.72 1x6rA1 PRO 109 HA -0.01 0.16 0.19 -0.51 4.44 4.27 1x6rA1 PRO 109 HB2 -0.02 0.01 0.06 -0.04 2.28 2.29 1x6rA1 PRO 109 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1x6rA1 PRO 109 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 1x6rA1 PRO 109 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1x6rA1 PRO 109 HD2 -0.06 0.03 0.19 -0.04 3.68 3.81 1x6rA1 PRO 109 HD3 -0.04 0.15 0.25 -0.04 3.65 3.97 1x6rA1 LYS 110 H -0.06 0.02 -0.14 -0.55 8.42 7.69 1x6rA1 LYS 110 HA 0.02 0.14 0.44 -0.75 4.32 4.17 1x6rA1 LYS 110 HB2 -0.23 -0.09 0.03 -0.04 1.87 1.54 1x6rA1 LYS 110 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 1x6rA1 LYS 110 HG2 0.08 0.05 0.02 -0.04 1.46 1.57 1x6rA1 LYS 110 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1x6rA1 LYS 110 HD2 -0.13 -0.07 -0.01 -0.04 1.69 1.44 1x6rA1 LYS 110 HD3 -0.23 -0.04 -0.02 -0.04 1.68 1.36 1x6rA1 LYS 110 HE2 0.15 0.00 -0.00 -0.04 2.99 3.10 1x6rA1 LYS 110 HE3 0.03 0.08 0.01 -0.04 2.99 3.06 1x6rA1 ASN 111 H -0.05 0.12 -0.27 -0.55 8.53 7.77 1x6rA1 ASN 111 HA 0.02 0.22 0.83 -0.75 4.76 5.09 1x6rA1 ASN 111 HB2 -0.04 -0.07 -0.03 -0.04 2.88 2.70 1x6rA1 ASN 111 HB3 0.01 -0.00 0.04 -0.04 2.79 2.81 1x6rA1 ASN 111 HD21 -0.24 0.24 0.05 -0.04 7.03 7.04 1x6rA1 ASN 111 HD22 -0.14 -0.10 -0.02 -0.04 7.74 7.44 1x6rA1 LYS 112 H 0.00 0.27 -0.21 -0.55 8.42 7.92 1x6rA1 LYS 112 HA 0.03 0.20 0.46 -0.75 4.32 4.25 1x6rA1 LYS 112 HB2 0.00 0.18 -0.14 -0.04 1.87 1.87 1x6rA1 LYS 112 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.72 1x6rA1 LYS 112 HG2 0.01 -0.07 -0.20 -0.04 1.46 1.16 1x6rA1 LYS 112 HG3 0.01 -0.01 0.09 -0.04 1.46 1.52 1x6rA1 LYS 112 HD2 0.01 0.16 -0.02 -0.04 1.69 1.79 1x6rA1 LYS 112 HD3 0.00 -0.09 -0.05 -0.04 1.68 1.50 1x6rA1 LYS 112 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1x6rA1 LYS 112 HE3 0.01 0.00 0.09 -0.04 2.99 3.05 1x6rA1 GLY 113 H 0.03 0.31 0.07 -0.55 8.43 8.29 1x6rA1 GLY 113 HA2 0.02 -0.06 0.24 -0.51 4.01 3.71 1x6rA1 GLY 113 HA3 0.02 0.13 0.45 -0.51 4.01 4.10 1x6rA1 LYS 114 H 0.05 0.50 -0.28 -0.55 8.42 8.14 1x6rA1 LYS 114 HA 0.05 0.15 0.68 -0.75 4.32 4.45 1x6rA1 LYS 114 HB2 0.07 0.03 0.02 -0.04 1.87 1.94 1x6rA1 LYS 114 HB3 0.06 -0.18 -0.05 -0.04 1.79 1.59 1x6rA1 LYS 114 HG2 0.05 0.14 -0.29 -0.04 1.46 1.31 1x6rA1 LYS 114 HG3 0.07 -0.11 0.02 -0.04 1.46 1.40 1x6rA1 LYS 114 HD2 0.05 0.02 -0.27 -0.04 1.69 1.45 1x6rA1 LYS 114 HD3 0.04 0.03 -0.28 -0.04 1.68 1.44 1x6rA1 LYS 114 HE2 0.05 0.11 -0.05 -0.04 2.99 3.05 1x6rA1 LYS 114 HE3 0.07 -0.15 0.06 -0.04 2.99 2.93 1x6rA1 ILE 115 H 0.06 0.11 0.15 -0.55 8.25 8.03 1x6rA1 ILE 115 HA 0.10 0.33 1.11 -0.75 4.18 4.97 1x6rA1 ILE 115 HB 0.05 -0.05 0.05 -0.04 1.89 1.90 1x6rA1 ILE 115 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.28 1x6rA1 ILE 115 HG13 0.04 0.03 -0.47 -0.04 1.21 0.77 1x6rA1 ILE 115 HG23 0.05 -0.00 -0.26 -0.04 0.93 0.69 1x6rA1 ILE 115 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 1x6rA1 ILE 116 H 0.15 0.59 0.35 -0.55 8.25 8.79 1x6rA1 ILE 116 HA 0.07 0.22 1.05 -0.75 4.18 4.77 1x6rA1 ILE 116 HB 0.12 -0.04 0.17 -0.04 1.89 2.10 1x6rA1 ILE 116 HG12 0.05 0.02 0.03 -0.04 1.49 1.55 1x6rA1 ILE 116 HG13 0.08 -0.08 -0.11 -0.04 1.21 1.06 1x6rA1 ILE 116 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1x6rA1 ILE 116 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 1x6rA1 THR 117 H 0.07 0.80 0.38 -0.55 8.28 8.98 1x6rA1 THR 117 HA 0.09 0.24 1.11 -0.75 4.39 5.08 1x6rA1 THR 117 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 1x6rA1 THR 117 HG23 0.06 -0.01 -0.22 -0.04 1.22 1.02 1x6rA1 LEU 118 H 0.14 0.83 0.44 -0.55 8.37 9.23 1x6rA1 LEU 118 HA 0.18 0.33 1.18 -0.75 4.35 5.29 1x6rA1 LEU 118 HB2 0.31 -0.09 0.18 -0.04 1.64 2.00 1x6rA1 LEU 118 HB3 0.39 0.03 0.04 -0.04 1.64 2.05 1x6rA1 LEU 118 HG 0.10 0.00 -0.07 -0.04 1.64 1.63 1x6rA1 LEU 118 HD13 -0.05 -0.00 -0.16 -0.04 0.93 0.67 1x6rA1 LEU 118 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 1x6rA1 THR 119 H 0.18 0.55 0.37 -0.55 8.28 8.84 1x6rA1 THR 119 HA -0.01 0.37 1.17 -0.75 4.39 5.18 1x6rA1 THR 119 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1x6rA1 THR 119 HG23 -0.06 -0.01 -0.23 -0.04 1.22 0.88 1x6rA1 ARG 120 H -0.40 0.74 0.35 -0.55 8.46 8.60 1x6rA1 ARG 120 HA -0.79 0.38 0.97 -0.75 4.34 4.15 1x6rA1 ARG 120 HB2 -3.14 -0.01 -0.03 -0.04 1.90 -1.32 1x6rA1 ARG 120 HB3 -0.88 -0.07 0.17 -0.04 1.80 0.99 1x6rA1 ARG 120 HG2 -0.51 -0.01 -0.42 -0.04 1.67 0.69 1x6rA1 ARG 120 HG3 -1.11 0.08 -0.29 -0.04 1.67 0.32 1x6rA1 ARG 120 HD2 -0.41 -0.02 -0.08 -0.04 3.22 2.66 1x6rA1 ARG 120 HD3 -0.29 -0.05 -0.09 -0.04 3.22 2.76 1x6rA1 THR 121 H -0.26 0.61 0.19 -0.55 8.28 8.27 1x6rA1 THR 121 HA -0.13 0.05 0.61 -0.75 4.39 4.16 1x6rA1 THR 121 HB -0.07 -0.13 0.04 -0.04 4.32 4.12 1x6rA1 THR 121 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 1x6rA1 ALA 122 H -0.09 0.11 0.10 -0.55 8.40 7.97 1x6rA1 ALA 122 HA -0.10 0.20 0.26 -0.75 4.34 3.95 1x6rA1 ALA 122 HB3 -0.06 0.06 -0.29 -0.04 1.41 1.08 1x6rA1 ALA 123 H -0.05 -0.02 -0.17 -0.55 8.40 7.61 1x6rA1 ALA 123 HA -0.03 0.14 0.35 -0.75 4.34 4.04 1x6rA1 ALA 123 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.36 1x6rA1 ASP 124 H -0.05 -0.01 -0.34 -0.55 8.40 7.45 1x6rA1 ASP 124 HA -0.02 0.29 0.97 -0.75 4.63 5.13 1x6rA1 ASP 124 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 1x6rA1 ASP 124 HB3 -0.02 0.03 -0.15 -0.04 2.70 2.52 1x6rA1 GLY 125 H -0.08 0.30 0.03 -0.55 8.43 8.14 1x6rA1 GLY 125 HA2 -0.12 0.06 0.27 -0.51 4.01 3.71 1x6rA1 GLY 125 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 1x6rA1 LEU 126 H -0.09 -0.04 -0.15 -0.55 8.37 7.55 1x6rA1 LEU 126 HA 0.07 0.18 0.67 -0.75 4.35 4.52 1x6rA1 LEU 126 HB2 -0.02 -0.11 -0.00 -0.04 1.64 1.47 1x6rA1 LEU 126 HB3 0.05 0.08 0.02 -0.04 1.64 1.74 1x6rA1 LEU 126 HG -0.00 0.02 -0.17 -0.04 1.64 1.45 1x6rA1 LEU 126 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1x6rA1 LEU 126 HD23 0.05 0.03 -0.09 -0.04 0.89 0.83 1x6rA1 TRP 127 H 0.29 0.17 0.24 -0.55 7.97 8.13 1x6rA1 TRP 127 HA 0.01 0.37 1.07 -0.75 4.62 5.32 1x6rA1 TRP 127 HB2 0.01 -0.03 0.11 -0.04 3.23 3.27 1x6rA1 TRP 127 HB3 0.01 0.02 -0.02 -0.04 3.23 3.19 1x6rA1 TRP 127 HD1 0.01 0.03 0.01 -0.04 7.22 7.22 1x6rA1 TRP 127 HE1 0.01 0.05 -0.05 -0.04 10.20 10.17 1x6rA1 TRP 127 HE3 0.02 0.01 -0.23 -0.04 7.59 7.34 1x6rA1 TRP 127 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.44 1x6rA1 TRP 127 HZ3 0.02 0.01 -0.21 -0.04 7.13 6.91 1x6rA1 TRP 127 HH2 0.02 0.00 -0.10 -0.04 7.19 7.07 1x6rA1 LYS 128 H 0.21 0.52 0.43 -0.55 8.42 9.02 1x6rA1 LYS 128 HA 0.12 0.17 0.75 -0.75 4.32 4.60 1x6rA1 LYS 128 HB2 0.06 0.02 0.11 -0.04 1.87 2.01 1x6rA1 LYS 128 HB3 0.06 0.03 -0.09 -0.04 1.79 1.75 1x6rA1 CYS 129 H 0.07 0.29 0.25 -0.55 8.50 8.57 1x6rA1 CYS 129 HA 0.10 0.32 1.14 -0.75 4.58 5.38 1x6rA1 CYS 129 HB2 0.06 -0.01 -0.08 -0.04 2.97 2.90 1x6rA1 CYS 129 HB3 0.05 0.08 0.06 -0.04 2.97 3.12 1x6rA1 THR 130 H 0.07 0.65 0.42 -0.55 8.28 8.86 1x6rA1 THR 130 HA 0.04 0.32 1.04 -0.75 4.39 5.03 1x6rA1 THR 130 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1x6rA1 THR 130 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.04 1x6rA1 SER 131 H 0.04 0.66 0.41 -0.55 8.46 9.03 1x6rA1 SER 131 HA 0.05 0.30 0.98 -0.75 4.49 5.07 1x6rA1 SER 131 HB2 0.05 0.03 -0.04 -0.04 3.95 3.95 1x6rA1 SER 131 HB3 0.04 0.06 -0.02 -0.04 3.93 3.96 1x6rA1 ASP 132 H 0.05 0.31 0.24 -0.55 8.40 8.45 1x6rA1 ASP 132 HA 0.03 0.23 0.97 -0.75 4.63 5.10 1x6rA1 ASP 132 HB2 0.03 0.02 0.20 -0.04 2.71 2.92 1x6rA1 ASP 132 HB3 0.03 0.00 0.06 -0.04 2.70 2.76 1x6rA1 GLN 133 H 0.06 -0.01 -0.15 -0.55 8.47 7.82 1x6rA1 GLN 133 HA 0.09 0.10 0.54 -0.75 4.36 4.34 1x6rA1 GLN 133 HB2 0.09 0.01 -0.21 -0.04 2.15 2.00 1x6rA1 GLN 133 HB3 0.18 0.02 -0.09 -0.04 2.02 2.09 1x6rA1 GLN 133 HG2 0.09 0.03 -0.03 -0.04 2.40 2.45 1x6rA1 GLN 133 HG3 0.08 -0.11 -0.05 -0.04 2.39 2.26 1x6rA1 GLN 133 HE21 0.08 0.12 -0.01 -0.04 6.97 7.11 1x6rA1 GLN 133 HE22 0.08 -0.07 -0.08 -0.04 7.69 7.59 1x6rA1 ASP 134 H 0.15 0.15 0.09 -0.55 8.40 8.24 1x6rA1 ASP 134 HA 0.02 0.11 0.55 -0.75 4.63 4.55 1x6rA1 ASP 134 HB2 0.14 -0.04 0.07 -0.04 2.71 2.84 1x6rA1 ASP 134 HB3 -0.10 -0.07 0.01 -0.04 2.70 2.50 1x6rA1 GLU 135 H -0.05 0.16 0.13 -0.55 8.60 8.30 1x6rA1 GLU 135 HA -0.02 0.13 0.17 -0.75 4.29 3.81 1x6rA1 GLN 136 H -0.28 0.02 -0.37 -0.55 8.47 7.29 1x6rA1 GLN 136 HA -0.16 0.14 0.28 -0.75 4.36 3.87 1x6rA1 GLN 136 HB2 -0.27 0.03 0.08 -0.04 2.15 1.96 1x6rA1 GLN 136 HB3 -0.27 -0.03 0.04 -0.04 2.02 1.73 1x6rA1 GLN 136 HG2 -1.01 -0.07 -0.10 -0.04 2.40 1.18 1x6rA1 GLN 136 HG3 -1.57 0.02 -0.27 -0.04 2.39 0.53 1x6rA1 GLN 136 HE21 -0.09 0.03 -0.02 -0.04 6.97 6.85 1x6rA1 GLN 136 HE22 -0.36 -0.03 -0.04 -0.04 7.69 7.22 1x6rA1 PHE 137 H -0.18 0.49 -0.39 -0.55 8.34 7.70 1x6rA1 PHE 137 HA 0.01 0.16 0.81 -0.75 4.62 4.85 1x6rA1 PHE 137 HB2 0.01 0.03 -0.11 -0.04 3.15 3.04 1x6rA1 PHE 137 HB3 0.01 0.01 -0.03 -0.04 3.06 3.01 1x6rA1 PHE 137 HD2 0.01 0.05 -0.16 -0.04 7.28 7.14 1x6rA1 PHE 137 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 1x6rA1 PHE 137 HZ 0.01 0.05 -0.05 -0.04 7.32 7.28 1x6rA1 ILE 138 H 0.03 0.31 -0.24 -0.55 8.25 7.80 1x6rA1 ILE 138 HA 0.06 -0.00 0.45 -0.75 4.18 3.94 1x6rA1 ILE 138 HB 0.01 0.11 0.05 -0.04 1.89 2.03 1x6rA1 ILE 138 HG12 0.05 -0.11 -0.18 -0.04 1.49 1.20 1x6rA1 ILE 138 HG13 0.04 0.04 -0.33 -0.04 1.21 0.91 1x6rA1 ILE 138 HG23 0.02 0.02 -0.32 -0.04 0.93 0.62 1x6rA1 ILE 138 HD13 0.02 0.02 -0.23 -0.04 0.88 0.65 1x6rA1 PRO 139 HA 0.02 0.06 0.41 -0.51 4.44 4.42 1x6rA1 PRO 139 HB2 -0.00 0.09 -0.14 -0.04 2.28 2.20 1x6rA1 PRO 139 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 1x6rA1 PRO 139 HG2 0.00 0.00 -0.00 -0.04 2.03 1.99 1x6rA1 PRO 139 HG3 -0.00 0.05 -0.09 -0.04 2.03 1.95 1x6rA1 PRO 139 HD2 0.03 0.04 0.10 -0.04 3.68 3.80 1x6rA1 PRO 139 HD3 0.04 0.16 0.23 -0.04 3.65 4.05 1x6rA1 LYS 140 H 0.00 0.07 0.12 -0.55 8.42 8.06 1x6rA1 LYS 140 HA 0.00 0.05 0.34 -0.75 4.32 3.96 1x6rA1 LYS 140 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1x6rA1 LYS 140 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.86 1x6rA1 LYS 140 HG2 -0.00 0.04 -0.31 -0.04 1.46 1.15 1x6rA1 LYS 140 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1x6rA1 LYS 140 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1x6rA1 LYS 140 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1x6rA1 LYS 140 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.90 1x6rA1 LYS 140 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1x6rA1 GLY 141 H 0.01 0.16 0.17 -0.55 8.43 8.22 1x6rA1 GLY 141 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1x6rA1 GLY 141 HA3 0.01 0.11 0.64 -0.51 4.01 4.26 1x6rA1 CYS 142 H 0.01 0.46 -0.17 -0.55 8.50 8.25 1x6rA1 CYS 142 HA 0.03 0.21 0.76 -0.75 4.58 4.83 1x6rA1 CYS 142 HB2 0.02 0.13 -0.07 -0.04 2.97 3.01 1x6rA1 CYS 142 HB3 0.03 -0.05 -0.20 -0.04 2.97 2.71 1x6rA1 SER 143 H 0.03 0.55 0.39 -0.55 8.46 8.89 1x6rA1 SER 143 HA 0.02 0.16 0.88 -0.75 4.49 4.80 1x6rA1 SER 143 HB2 0.02 -0.09 0.17 -0.04 3.95 4.00 1x6rA1 SER 143 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.87 1x6rA1 ARG 144 H 0.01 0.09 0.10 -0.55 8.46 8.11 1x6rA1 ARG 144 HA 0.02 0.38 0.69 -0.75 4.34 4.68 1x6rA1 ARG 144 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 1x6rA1 ARG 144 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 1x6rA1 ARG 144 HG2 0.02 0.21 0.10 -0.04 1.67 1.96 1x6rA1 ARG 144 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1x6rA1 ARG 144 HD2 0.00 -0.06 0.05 -0.04 3.22 3.17 1x6rA1 ARG 144 HD3 0.01 -0.01 0.06 -0.04 3.22 3.23