============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 -11.099 -6.423 35.302 -99.200 -91.000 TRP 7 1.040 -10.760 -10.306 28.107 -99.200 -91.000 TRP6 7 1.020 -11.657 -8.120 28.067 -99.200 -91.000 PHE 15 1.000 6.208 -10.301 26.406 -99.200 -91.000 PHE 50 1.000 -10.811 -10.950 39.026 -99.200 -91.000 TYR 51 0.840 -10.116 -20.425 34.459 -99.200 -91.000 PHE 65 1.000 -6.445 -13.459 40.570 -99.200 -91.000 PHE 71 1.000 -2.341 -15.587 42.895 -99.200 -91.000 TRP 87 1.040 -10.865 -5.526 43.951 -99.200 -91.000 TRP6 87 1.020 -11.154 -5.796 41.619 -99.200 -91.000 TRP 109 1.040 0.130 -10.171 37.517 -99.200 -91.000 TRP6 109 1.020 -2.217 -9.957 37.737 -99.200 -91.000 TYR 134 0.840 -4.456 -9.070 26.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcaA1 PRO 1 HA -0.01 -0.09 0.19 -0.51 4.44 4.03 1xcaA1 PRO 1 HB2 0.11 0.17 0.17 -0.04 2.28 2.69 1xcaA1 PRO 1 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.85 1xcaA1 PRO 1 HG2 -0.02 -0.07 -0.29 -0.04 2.03 1.61 1xcaA1 PRO 1 HG3 -0.01 -0.05 -0.07 -0.04 2.03 1.86 1xcaA1 PRO 1 HD2 -0.05 0.01 0.05 -0.04 3.68 3.65 1xcaA1 PRO 1 HD3 -0.03 -0.04 0.00 -0.04 3.65 3.54 1xcaA1 ASN 2 H 0.04 0.19 0.07 -0.55 8.53 8.29 1xcaA1 ASN 2 HA 0.23 0.14 0.93 -0.75 4.76 5.31 1xcaA1 ASN 2 HB2 0.06 0.00 0.08 -0.04 2.88 2.98 1xcaA1 ASN 2 HB3 0.09 0.07 0.10 -0.04 2.79 3.00 1xcaA1 ASN 2 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1xcaA1 ASN 2 HD22 0.05 0.02 -0.06 -0.04 7.74 7.71 1xcaA1 PHE 3 H 0.64 0.17 0.04 -0.55 8.34 8.63 1xcaA1 PHE 3 HA 0.42 0.15 0.47 -0.75 4.62 4.90 1xcaA1 PHE 3 HB2 0.40 -0.02 -0.09 -0.04 3.15 3.39 1xcaA1 PHE 3 HB3 0.21 0.01 -0.06 -0.04 3.06 3.17 1xcaA1 PHE 3 HD2 0.16 0.00 -0.16 -0.04 7.28 7.24 1xcaA1 PHE 3 HE2 0.26 0.03 -0.28 -0.04 7.38 7.35 1xcaA1 PHE 3 HZ 0.30 0.09 -0.35 -0.04 7.32 7.32 1xcaA1 SER 4 H 0.27 -0.03 -0.26 -0.55 8.46 7.90 1xcaA1 SER 4 HA 0.33 0.08 0.28 -0.75 4.49 4.42 1xcaA1 SER 4 HB2 0.09 0.11 0.02 -0.04 3.95 4.13 1xcaA1 SER 4 HB3 0.12 -0.29 0.04 -0.04 3.93 3.76 1xcaA1 GLY 5 H 0.16 0.46 0.41 -0.55 8.43 8.91 1xcaA1 GLY 5 HA2 -0.13 -0.01 0.35 -0.51 4.01 3.72 1xcaA1 GLY 5 HA3 -0.39 0.14 0.62 -0.51 4.01 3.87 1xcaA1 ASN 6 H -0.29 0.13 0.21 -0.55 8.53 8.04 1xcaA1 ASN 6 HA -0.04 0.18 1.04 -0.75 4.76 5.19 1xcaA1 ASN 6 HB2 -0.12 0.05 0.21 -0.04 2.88 2.98 1xcaA1 ASN 6 HB3 -0.03 0.08 0.06 -0.04 2.79 2.86 1xcaA1 ASN 6 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 1xcaA1 ASN 6 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 1xcaA1 TRP 7 H 0.24 0.76 0.40 -0.55 7.97 8.82 1xcaA1 TRP 7 HA 0.07 0.17 1.02 -0.75 4.62 5.13 1xcaA1 TRP 7 HB2 -0.06 0.01 0.12 -0.04 3.23 3.25 1xcaA1 TRP 7 HB3 0.13 -0.09 -0.04 -0.04 3.23 3.19 1xcaA1 TRP 7 HD1 -0.03 0.10 -0.11 -0.04 7.22 7.14 1xcaA1 TRP 7 HE1 0.08 0.26 -0.01 -0.04 10.20 10.49 1xcaA1 TRP 7 HE3 0.10 -0.10 -0.40 -0.04 7.59 7.15 1xcaA1 TRP 7 HZ2 0.05 0.08 -0.22 -0.04 7.44 7.31 1xcaA1 TRP 7 HZ3 0.03 0.08 -0.18 -0.04 7.13 7.02 1xcaA1 TRP 7 HH2 -0.03 -0.00 -0.19 -0.04 7.19 6.92 1xcaA1 LYS 8 H 0.33 0.55 0.36 -0.55 8.42 9.12 1xcaA1 LYS 8 HA 0.20 0.16 0.95 -0.75 4.32 4.88 1xcaA1 LYS 8 HB2 0.08 0.00 0.01 -0.04 1.87 1.92 1xcaA1 LYS 8 HB3 0.09 0.06 0.12 -0.04 1.79 2.02 1xcaA1 LYS 8 HG2 0.03 0.13 -0.37 -0.04 1.46 1.21 1xcaA1 LYS 8 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1xcaA1 LYS 8 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 1xcaA1 LYS 8 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1xcaA1 LYS 8 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1xcaA1 LYS 8 HE3 0.04 -0.04 -0.10 -0.04 2.99 2.85 1xcaA1 ILE 9 H 0.01 0.22 0.18 -0.55 8.25 8.11 1xcaA1 ILE 9 HA -0.60 0.13 0.88 -0.75 4.18 3.83 1xcaA1 ILE 9 HB -0.57 0.07 0.15 -0.04 1.89 1.50 1xcaA1 ILE 9 HG12 -0.31 -0.12 0.04 -0.04 1.49 1.07 1xcaA1 ILE 9 HG13 -0.82 -0.01 0.20 -0.04 1.21 0.54 1xcaA1 ILE 9 HG23 -0.11 0.01 0.07 -0.04 0.93 0.86 1xcaA1 ILE 9 HD13 -0.27 0.02 0.06 -0.04 0.88 0.65 1xcaA1 ILE 10 H -0.19 0.52 0.49 -0.55 8.25 8.52 1xcaA1 ILE 10 HA -0.05 0.21 0.92 -0.75 4.18 4.50 1xcaA1 ILE 10 HB -0.01 -0.03 0.10 -0.04 1.89 1.90 1xcaA1 ILE 10 HG12 -0.02 0.04 -0.17 -0.04 1.49 1.30 1xcaA1 ILE 10 HG13 -0.03 -0.02 -0.30 -0.04 1.21 0.82 1xcaA1 ILE 10 HG23 0.01 0.03 -0.20 -0.04 0.93 0.73 1xcaA1 ILE 10 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1xcaA1 ARG 11 H -0.17 0.30 0.41 -0.55 8.46 8.45 1xcaA1 ARG 11 HA -0.06 0.18 0.82 -0.75 4.34 4.54 1xcaA1 ARG 11 HB2 -0.04 0.00 -0.18 -0.04 1.90 1.64 1xcaA1 ARG 11 HB3 -0.05 -0.10 -0.02 -0.04 1.80 1.59 1xcaA1 ARG 11 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.52 1xcaA1 ARG 11 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 1xcaA1 ARG 11 HD2 -0.02 0.03 0.11 -0.04 3.22 3.31 1xcaA1 ARG 11 HD3 -0.02 0.09 -0.03 -0.04 3.22 3.22 1xcaA1 SER 12 H -0.04 0.28 0.19 -0.55 8.46 8.34 1xcaA1 SER 12 HA -0.07 0.22 0.85 -0.75 4.49 4.73 1xcaA1 SER 12 HB2 -0.12 0.16 -0.13 -0.04 3.95 3.82 1xcaA1 SER 12 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.85 1xcaA1 GLU 13 H 0.01 0.71 0.36 -0.55 8.60 9.13 1xcaA1 GLU 13 HA 0.03 0.11 0.94 -0.75 4.29 4.61 1xcaA1 GLU 13 HB2 0.01 0.01 -0.12 -0.04 2.09 1.95 1xcaA1 GLU 13 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1xcaA1 GLU 13 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1xcaA1 GLU 13 HG3 0.02 -0.06 0.11 -0.04 2.34 2.37 1xcaA1 ASN 14 H 0.05 0.18 0.20 -0.55 8.53 8.41 1xcaA1 ASN 14 HA 0.05 -0.03 0.36 -0.75 4.76 4.38 1xcaA1 ASN 14 HB2 0.04 -0.04 -0.09 -0.04 2.88 2.74 1xcaA1 ASN 14 HB3 0.06 0.30 0.39 -0.04 2.79 3.49 1xcaA1 ASN 14 HD21 0.02 -0.06 0.06 -0.04 7.03 7.00 1xcaA1 ASN 14 HD22 0.03 0.54 0.20 -0.04 7.74 8.47 1xcaA1 PHE 15 H 0.18 0.10 -0.17 -0.55 8.34 7.90 1xcaA1 PHE 15 HA 0.00 0.21 0.55 -0.75 4.62 4.63 1xcaA1 PHE 15 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.13 1xcaA1 PHE 15 HB3 -0.00 -0.03 0.04 -0.04 3.06 3.02 1xcaA1 PHE 15 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 1xcaA1 PHE 15 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.27 1xcaA1 PHE 15 HZ -0.00 0.04 -0.08 -0.04 7.32 7.24 1xcaA1 GLU 16 H 0.06 0.14 0.04 -0.55 8.60 8.29 1xcaA1 GLU 16 HA -0.22 0.11 0.35 -0.75 4.29 3.78 1xcaA1 GLU 16 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 1xcaA1 GLU 16 HB3 -0.02 0.01 0.00 -0.04 1.99 1.94 1xcaA1 GLU 16 HG2 -0.05 0.00 -0.06 -0.04 2.34 2.19 1xcaA1 GLU 16 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.25 1xcaA1 GLU 17 H -0.02 -0.00 -0.53 -0.55 8.60 7.50 1xcaA1 GLU 17 HA -0.04 0.09 0.42 -0.75 4.29 4.01 1xcaA1 GLU 17 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.05 1xcaA1 GLU 17 HB3 0.00 0.06 -0.00 -0.04 1.99 2.01 1xcaA1 GLU 17 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 1xcaA1 GLU 17 HG3 -0.01 0.05 -0.30 -0.04 2.34 2.04 1xcaA1 LEU 18 H -0.04 0.37 -0.17 -0.55 8.37 7.99 1xcaA1 LEU 18 HA -0.02 0.02 0.39 -0.75 4.35 3.99 1xcaA1 LEU 18 HB2 0.04 0.11 0.09 -0.04 1.64 1.84 1xcaA1 LEU 18 HB3 -0.07 0.12 0.20 -0.04 1.64 1.85 1xcaA1 LEU 18 HG -0.02 -0.06 -0.19 -0.04 1.64 1.32 1xcaA1 LEU 18 HD13 0.05 0.01 -0.04 -0.04 0.93 0.92 1xcaA1 LEU 18 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1xcaA1 LEU 19 H -0.23 0.39 -0.42 -0.55 8.37 7.57 1xcaA1 LEU 19 HA -0.15 0.04 0.29 -0.75 4.35 3.78 1xcaA1 LEU 19 HB2 -0.19 0.24 0.10 -0.04 1.64 1.74 1xcaA1 LEU 19 HB3 -0.16 -0.10 -0.02 -0.04 1.64 1.31 1xcaA1 LEU 19 HG -0.72 0.26 -0.02 -0.04 1.64 1.12 1xcaA1 LEU 19 HD13 -0.31 -0.03 -0.08 -0.04 0.93 0.47 1xcaA1 LEU 19 HD23 -0.39 -0.01 -0.09 -0.04 0.89 0.36 1xcaA1 LYS 20 H -0.08 0.38 -0.20 -0.55 8.42 7.97 1xcaA1 LYS 20 HA -0.05 -0.03 0.49 -0.75 4.32 3.97 1xcaA1 LYS 20 HB2 -0.04 0.19 0.20 -0.04 1.87 2.18 1xcaA1 LYS 20 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 1xcaA1 LYS 20 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.41 1xcaA1 LYS 20 HG3 -0.05 0.11 0.09 -0.04 1.46 1.58 1xcaA1 LYS 20 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1xcaA1 LYS 20 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 1xcaA1 LYS 20 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1xcaA1 LYS 20 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 1xcaA1 VAL 21 H -0.04 0.40 -0.24 -0.55 8.24 7.80 1xcaA1 VAL 21 HA -0.02 0.01 0.37 -0.75 4.13 3.73 1xcaA1 VAL 21 HB -0.02 0.12 0.09 -0.04 2.12 2.27 1xcaA1 VAL 21 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.01 1xcaA1 VAL 21 HG23 -0.02 0.02 0.11 -0.04 0.95 1.02 1xcaA1 LEU 22 H -0.04 0.27 -0.58 -0.55 8.37 7.47 1xcaA1 LEU 22 HA -0.02 0.11 0.73 -0.75 4.35 4.41 1xcaA1 LEU 22 HB2 -0.04 0.06 -0.02 -0.04 1.64 1.60 1xcaA1 LEU 22 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1xcaA1 LEU 22 HG -0.04 0.21 -0.05 -0.04 1.64 1.73 1xcaA1 LEU 22 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.63 1xcaA1 LEU 22 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 1xcaA1 GLY 23 H -0.04 0.16 -0.05 -0.55 8.43 7.96 1xcaA1 GLY 23 HA2 -0.03 -0.02 0.39 -0.51 4.01 3.84 1xcaA1 GLY 23 HA3 -0.02 0.06 0.53 -0.51 4.01 4.07 1xcaA1 VAL 24 H -0.05 0.16 -0.01 -0.55 8.24 7.79 1xcaA1 VAL 24 HA -0.03 0.17 0.44 -0.75 4.13 3.96 1xcaA1 VAL 24 HB -0.06 -0.09 -0.09 -0.04 2.12 1.84 1xcaA1 VAL 24 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.90 1xcaA1 VAL 24 HG23 -0.06 0.08 -0.04 -0.04 0.95 0.88 1xcaA1 ASN 25 H -0.02 0.16 0.09 -0.55 8.53 8.22 1xcaA1 ASN 25 HA -0.01 0.13 0.35 -0.75 4.76 4.46 1xcaA1 ASN 25 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 1xcaA1 ASN 25 HB3 -0.01 -0.10 0.19 -0.04 2.79 2.82 1xcaA1 ASN 25 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.99 1xcaA1 ASN 25 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 1xcaA1 VAL 26 H -0.02 0.34 0.33 -0.55 8.24 8.35 1xcaA1 VAL 26 HA -0.02 -0.14 0.50 -0.75 4.13 3.72 1xcaA1 VAL 26 HB -0.02 0.07 0.12 -0.04 2.12 2.25 1xcaA1 VAL 26 HG13 -0.01 0.03 0.15 -0.04 0.97 1.09 1xcaA1 VAL 26 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.81 1xcaA1 MET 27 H -0.01 -0.08 0.22 -0.55 8.47 8.05 1xcaA1 MET 27 HA -0.01 0.04 0.34 -0.75 4.52 4.13 1xcaA1 MET 27 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 1xcaA1 MET 27 HB3 -0.01 0.32 0.58 -0.04 2.03 2.88 1xcaA1 MET 27 HG2 -0.00 0.06 -0.07 -0.04 2.63 2.57 1xcaA1 MET 27 HG3 -0.01 -0.15 -0.40 -0.04 2.56 1.97 1xcaA1 MET 27 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 1xcaA1 LEU 28 H -0.01 0.58 0.09 -0.55 8.37 8.48 1xcaA1 LEU 28 HA -0.00 0.11 0.51 -0.75 4.35 4.22 1xcaA1 LEU 28 HB2 -0.01 0.18 0.17 -0.04 1.64 1.94 1xcaA1 LEU 28 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 1xcaA1 LEU 28 HG -0.00 0.05 0.02 -0.04 1.64 1.67 1xcaA1 LEU 28 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1xcaA1 LEU 28 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1xcaA1 ARG 29 H -0.01 0.04 -0.02 -0.55 8.46 7.92 1xcaA1 ARG 29 HA -0.02 0.08 0.25 -0.75 4.34 3.90 1xcaA1 ARG 29 HB2 -0.02 0.07 -0.13 -0.04 1.90 1.77 1xcaA1 ARG 29 HB3 -0.04 0.07 0.01 -0.04 1.80 1.80 1xcaA1 ARG 29 HG2 -0.02 -0.03 0.14 -0.04 1.67 1.72 1xcaA1 ARG 29 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 1xcaA1 ARG 29 HD2 -0.03 0.00 0.01 -0.04 3.22 3.16 1xcaA1 ARG 29 HD3 -0.03 0.05 -0.03 -0.04 3.22 3.17 1xcaA1 LYS 30 H -0.00 0.17 -0.32 -0.55 8.42 7.71 1xcaA1 LYS 30 HA 0.01 0.07 0.44 -0.75 4.32 4.09 1xcaA1 LYS 30 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 1xcaA1 LYS 30 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 1xcaA1 LYS 30 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 1xcaA1 LYS 30 HG3 0.01 0.03 -0.23 -0.04 1.46 1.23 1xcaA1 LYS 30 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1xcaA1 LYS 30 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1xcaA1 LYS 30 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1xcaA1 LYS 30 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1xcaA1 ILE 31 H 0.01 0.18 -0.09 -0.55 8.25 7.80 1xcaA1 ILE 31 HA 0.01 0.06 0.35 -0.75 4.18 3.85 1xcaA1 ILE 31 HB 0.01 0.09 0.17 -0.04 1.89 2.11 1xcaA1 ILE 31 HG12 0.01 -0.02 0.12 -0.04 1.49 1.55 1xcaA1 ILE 31 HG13 0.01 0.02 0.06 -0.04 1.21 1.25 1xcaA1 ILE 31 HG23 0.01 0.00 -0.05 -0.04 0.93 0.86 1xcaA1 ILE 31 HD13 0.01 0.00 -0.00 -0.04 0.88 0.85 1xcaA1 ALA 32 H 0.01 0.68 -0.10 -0.55 8.40 8.45 1xcaA1 ALA 32 HA 0.03 0.09 0.49 -0.75 4.34 4.20 1xcaA1 ALA 32 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1xcaA1 VAL 33 H 0.03 0.80 -0.03 -0.55 8.24 8.49 1xcaA1 VAL 33 HA 0.12 0.02 0.35 -0.75 4.13 3.87 1xcaA1 VAL 33 HB 0.04 0.09 0.13 -0.04 2.12 2.34 1xcaA1 VAL 33 HG13 0.03 0.03 -0.09 -0.04 0.97 0.90 1xcaA1 VAL 33 HG23 0.14 -0.03 -0.02 -0.04 0.95 0.99 1xcaA1 ALA 34 H 0.03 0.29 -0.58 -0.55 8.40 7.60 1xcaA1 ALA 34 HA 0.02 0.05 0.46 -0.75 4.34 4.12 1xcaA1 ALA 34 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 1xcaA1 ALA 35 H 0.03 0.26 -0.22 -0.55 8.40 7.92 1xcaA1 ALA 35 HA 0.02 0.11 0.75 -0.75 4.34 4.47 1xcaA1 ALA 35 HB3 0.03 0.02 0.15 -0.04 1.41 1.56 1xcaA1 ALA 36 H 0.06 0.75 0.10 -0.55 8.40 8.76 1xcaA1 ALA 36 HA 0.03 0.06 0.30 -0.75 4.34 3.98 1xcaA1 ALA 36 HB3 0.14 -0.03 0.02 -0.04 1.41 1.50 1xcaA1 SER 37 H 0.03 0.09 -1.06 -0.55 8.46 6.97 1xcaA1 SER 37 HA -0.00 -0.02 0.57 -0.75 4.49 4.29 1xcaA1 SER 37 HB2 0.00 -0.11 0.06 -0.04 3.95 3.87 1xcaA1 SER 37 HB3 0.02 0.20 0.15 -0.04 3.93 4.27 1xcaA1 LYS 38 H 0.01 0.36 -0.37 -0.55 8.42 7.86 1xcaA1 LYS 38 HA -0.01 0.19 0.84 -0.75 4.32 4.58 1xcaA1 LYS 38 HB2 0.01 -0.05 0.16 -0.04 1.87 1.96 1xcaA1 LYS 38 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1xcaA1 LYS 38 HG2 0.01 0.02 0.04 -0.04 1.46 1.50 1xcaA1 LYS 38 HG3 0.01 -0.01 0.20 -0.04 1.46 1.62 1xcaA1 LYS 38 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 1xcaA1 LYS 38 HD3 0.01 -0.05 0.06 -0.04 1.68 1.67 1xcaA1 LYS 38 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 1xcaA1 LYS 38 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1xcaA1 PRO 39 HA 0.03 0.21 0.73 -0.51 4.44 4.91 1xcaA1 PRO 39 HB2 0.08 -0.06 -0.02 -0.04 2.28 2.25 1xcaA1 PRO 39 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 1xcaA1 PRO 39 HG2 -0.10 -0.02 0.00 -0.04 2.03 1.87 1xcaA1 PRO 39 HG3 -0.03 -0.03 -0.04 -0.04 2.03 1.89 1xcaA1 PRO 39 HD2 -0.04 0.01 0.03 -0.04 3.68 3.65 1xcaA1 PRO 39 HD3 -0.04 0.14 -0.93 -0.04 3.65 2.77 1xcaA1 ALA 40 H 0.05 0.72 0.40 -0.55 8.40 9.03 1xcaA1 ALA 40 HA 0.16 0.14 0.89 -0.75 4.34 4.78 1xcaA1 ALA 40 HB3 0.06 -0.01 0.12 -0.04 1.41 1.53 1xcaA1 VAL 41 H 0.16 0.29 0.21 -0.55 8.24 8.36 1xcaA1 VAL 41 HA -0.04 0.26 1.00 -0.75 4.13 4.60 1xcaA1 VAL 41 HB -0.22 -0.07 0.10 -0.04 2.12 1.89 1xcaA1 VAL 41 HG13 -0.22 -0.01 -0.22 -0.04 0.97 0.48 1xcaA1 VAL 41 HG23 -0.44 0.02 -0.15 -0.04 0.95 0.34 1xcaA1 GLU 42 H -0.00 0.69 0.40 -0.55 8.60 9.15 1xcaA1 GLU 42 HA 0.17 0.19 1.12 -0.75 4.29 5.01 1xcaA1 GLU 42 HB2 0.07 0.01 0.03 -0.04 2.09 2.16 1xcaA1 GLU 42 HB3 0.04 -0.06 0.21 -0.04 1.99 2.14 1xcaA1 GLU 42 HG2 0.13 0.03 -0.28 -0.04 2.34 2.18 1xcaA1 GLU 42 HG3 0.08 0.00 0.00 -0.04 2.34 2.38 1xcaA1 ILE 43 H 0.28 0.56 0.35 -0.55 8.25 8.88 1xcaA1 ILE 43 HA 0.08 0.37 1.24 -0.75 4.18 5.12 1xcaA1 ILE 43 HB 0.54 0.19 0.04 -0.04 1.89 2.63 1xcaA1 ILE 43 HG12 0.02 0.01 -0.21 -0.04 1.49 1.26 1xcaA1 ILE 43 HG13 0.18 -0.05 -0.39 -0.04 1.21 0.91 1xcaA1 ILE 43 HG23 0.29 -0.05 -0.30 -0.04 0.93 0.83 1xcaA1 ILE 43 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.58 1xcaA1 LYS 44 H 0.15 0.58 0.27 -0.55 8.42 8.86 1xcaA1 LYS 44 HA 0.10 0.07 0.78 -0.75 4.32 4.52 1xcaA1 LYS 44 HB2 0.26 -0.02 0.18 -0.04 1.87 2.25 1xcaA1 LYS 44 HB3 0.07 0.02 0.02 -0.04 1.79 1.86 1xcaA1 LYS 44 HG2 0.12 0.05 -0.05 -0.04 1.46 1.53 1xcaA1 LYS 44 HG3 0.31 -0.01 -0.39 -0.04 1.46 1.33 1xcaA1 LYS 44 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1xcaA1 LYS 44 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1xcaA1 LYS 44 HE2 0.05 0.00 -0.07 -0.04 2.99 2.94 1xcaA1 LYS 44 HE3 0.21 0.00 -0.12 -0.04 2.99 3.04 1xcaA1 GLN 45 H 0.03 0.15 0.13 -0.55 8.47 8.23 1xcaA1 GLN 45 HA -0.37 0.37 1.10 -0.75 4.36 4.71 1xcaA1 GLN 45 HB2 -0.27 -0.02 -0.07 -0.04 2.15 1.75 1xcaA1 GLN 45 HB3 -0.00 -0.15 0.13 -0.04 2.02 1.96 1xcaA1 GLN 45 HG2 -0.19 -0.11 -0.21 -0.04 2.40 1.85 1xcaA1 GLN 45 HG3 -0.95 0.16 -0.07 -0.04 2.39 1.49 1xcaA1 GLN 45 HE21 0.40 0.16 0.08 -0.04 6.97 7.58 1xcaA1 GLN 45 HE22 0.11 0.19 0.07 -0.04 7.69 8.02 1xcaA1 GLU 46 H -0.27 0.77 0.07 -0.55 8.60 8.62 1xcaA1 GLU 46 HA -0.06 0.10 0.69 -0.75 4.29 4.27 1xcaA1 GLU 46 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 1xcaA1 GLU 46 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 1xcaA1 GLU 46 HG2 -0.03 0.06 0.11 -0.04 2.34 2.43 1xcaA1 GLU 46 HG3 -0.04 -0.01 -0.25 -0.04 2.34 2.00 1xcaA1 GLY 47 H -0.04 0.18 0.02 -0.55 8.43 8.04 1xcaA1 GLY 47 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1xcaA1 GLY 47 HA3 0.02 0.05 0.59 -0.51 4.01 4.16 1xcaA1 ASP 48 H 0.10 0.17 0.25 -0.55 8.40 8.37 1xcaA1 ASP 48 HA 0.45 0.14 0.57 -0.75 4.63 5.04 1xcaA1 ASP 48 HB2 0.15 0.03 0.16 -0.04 2.71 3.01 1xcaA1 ASP 48 HB3 0.20 -0.09 0.18 -0.04 2.70 2.95 1xcaA1 THR 49 H -0.04 0.33 -0.26 -0.55 8.28 7.77 1xcaA1 THR 49 HA -0.05 0.20 0.91 -0.75 4.39 4.70 1xcaA1 THR 49 HB -0.08 0.08 0.17 -0.04 4.32 4.46 1xcaA1 THR 49 HG23 -0.07 0.01 -0.13 -0.04 1.22 0.99 1xcaA1 PHE 50 H -0.27 0.72 0.40 -0.55 8.34 8.63 1xcaA1 PHE 50 HA -0.19 0.26 1.11 -0.75 4.62 5.03 1xcaA1 PHE 50 HB2 -1.80 -0.01 -0.01 -0.04 3.15 1.28 1xcaA1 PHE 50 HB3 -0.59 -0.01 -0.19 -0.04 3.06 2.23 1xcaA1 PHE 50 HD2 -0.23 0.07 -0.24 -0.04 7.28 6.84 1xcaA1 PHE 50 HE2 -0.20 -0.03 -0.13 -0.04 7.38 6.97 1xcaA1 PHE 50 HZ 0.16 0.03 -0.12 -0.04 7.32 7.34 1xcaA1 TYR 51 H 0.06 0.53 0.28 -0.55 8.29 8.61 1xcaA1 TYR 51 HA -0.09 0.25 1.00 -0.75 4.56 4.97 1xcaA1 TYR 51 HB2 -0.06 0.01 0.01 -0.04 3.06 2.98 1xcaA1 TYR 51 HB3 -0.04 -0.02 0.21 -0.04 2.98 3.10 1xcaA1 TYR 51 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 1xcaA1 TYR 51 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 1xcaA1 ILE 52 H -0.29 0.63 0.22 -0.55 8.25 8.26 1xcaA1 ILE 52 HA -0.27 0.33 1.18 -0.75 4.18 4.66 1xcaA1 ILE 52 HB -0.08 -0.05 0.06 -0.04 1.89 1.78 1xcaA1 ILE 52 HG12 -0.03 0.05 -0.16 -0.04 1.49 1.31 1xcaA1 ILE 52 HG13 -0.01 -0.10 -0.42 -0.04 1.21 0.64 1xcaA1 ILE 52 HG23 -0.22 -0.00 -0.29 -0.04 0.93 0.38 1xcaA1 ILE 52 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.59 1xcaA1 LYS 53 H -0.31 0.67 0.34 -0.55 8.42 8.56 1xcaA1 LYS 53 HA -0.19 0.24 1.17 -0.75 4.32 4.79 1xcaA1 LYS 53 HB2 -0.20 -0.04 0.03 -0.04 1.87 1.62 1xcaA1 LYS 53 HB3 -0.08 -0.03 0.20 -0.04 1.79 1.84 1xcaA1 LYS 53 HG2 -0.03 0.07 -0.15 -0.04 1.46 1.31 1xcaA1 LYS 53 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.32 1xcaA1 LYS 53 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 1xcaA1 LYS 53 HD3 0.03 -0.01 -0.09 -0.04 1.68 1.57 1xcaA1 LYS 53 HE2 0.09 -0.00 -0.07 -0.04 2.99 2.96 1xcaA1 LYS 53 HE3 0.14 -0.01 -0.05 -0.04 2.99 3.04 1xcaA1 THR 54 H -0.08 0.64 0.25 -0.55 8.28 8.53 1xcaA1 THR 54 HA -0.07 0.24 0.98 -0.75 4.39 4.78 1xcaA1 THR 54 HB -0.09 -0.04 0.10 -0.04 4.32 4.24 1xcaA1 THR 54 HG23 -0.07 -0.00 -0.21 -0.04 1.22 0.90 1xcaA1 SER 55 H -0.00 0.65 0.25 -0.55 8.46 8.82 1xcaA1 SER 55 HA 0.01 0.19 1.12 -0.75 4.49 5.06 1xcaA1 SER 55 HB2 0.02 -0.10 0.02 -0.04 3.95 3.84 1xcaA1 SER 55 HB3 0.02 0.02 0.15 -0.04 3.93 4.08 1xcaA1 THR 56 H 0.02 0.68 0.34 -0.55 8.28 8.77 1xcaA1 THR 56 HA 0.02 0.24 0.73 -0.75 4.39 4.63 1xcaA1 THR 56 HB 0.02 0.09 -0.01 -0.04 4.32 4.38 1xcaA1 THR 56 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.88 1xcaA1 THR 57 H 0.02 0.19 0.19 -0.55 8.28 8.14 1xcaA1 THR 57 HA 0.02 0.15 0.89 -0.75 4.39 4.70 1xcaA1 THR 57 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1xcaA1 THR 57 HG23 0.01 0.01 0.07 -0.04 1.22 1.28 1xcaA1 VAL 58 H 0.01 0.15 0.13 -0.55 8.24 7.98 1xcaA1 VAL 58 HA 0.01 0.01 0.32 -0.75 4.13 3.72 1xcaA1 VAL 58 HB 0.01 -0.02 0.13 -0.04 2.12 2.21 1xcaA1 VAL 58 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.76 1xcaA1 VAL 58 HG23 0.02 0.09 -0.10 -0.04 0.95 0.92 1xcaA1 ARG 59 H 0.02 0.21 -0.89 -0.55 8.46 7.24 1xcaA1 ARG 59 HA 0.02 0.14 0.74 -0.75 4.34 4.47 1xcaA1 ARG 59 HB2 0.02 0.05 -0.29 -0.04 1.90 1.64 1xcaA1 ARG 59 HB3 0.02 -0.04 -0.13 -0.04 1.80 1.61 1xcaA1 ARG 59 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.44 1xcaA1 ARG 59 HG3 0.02 0.03 0.00 -0.04 1.67 1.67 1xcaA1 ARG 59 HD2 0.02 -0.00 -0.11 -0.04 3.22 3.09 1xcaA1 ARG 59 HD3 0.03 -0.02 -0.11 -0.04 3.22 3.08 1xcaA1 THR 60 H 0.02 0.24 0.06 -0.55 8.28 8.05 1xcaA1 THR 60 HA 0.01 0.21 0.83 -0.75 4.39 4.68 1xcaA1 THR 60 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 1xcaA1 THR 60 HG23 0.02 0.00 -0.12 -0.04 1.22 1.09 1xcaA1 THR 61 H -0.01 0.51 0.20 -0.55 8.28 8.43 1xcaA1 THR 61 HA 0.02 0.19 0.94 -0.75 4.39 4.77 1xcaA1 THR 61 HB 0.01 0.02 0.01 -0.04 4.32 4.32 1xcaA1 THR 61 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1xcaA1 GLU 62 H 0.03 0.26 0.18 -0.55 8.60 8.52 1xcaA1 GLU 62 HA -0.08 0.28 1.11 -0.75 4.29 4.84 1xcaA1 GLU 62 HB2 0.10 -0.02 -0.01 -0.04 2.09 2.12 1xcaA1 GLU 62 HB3 0.09 0.03 -0.04 -0.04 1.99 2.03 1xcaA1 GLU 62 HG2 0.05 0.04 -0.24 -0.04 2.34 2.14 1xcaA1 GLU 62 HG3 0.06 -0.06 -0.31 -0.04 2.34 1.99 1xcaA1 ILE 63 H -0.10 0.68 0.33 -0.55 8.25 8.61 1xcaA1 ILE 63 HA 0.10 0.22 1.00 -0.75 4.18 4.75 1xcaA1 ILE 63 HB 0.24 0.03 0.03 -0.04 1.89 2.15 1xcaA1 ILE 63 HG12 0.02 0.08 0.04 -0.04 1.49 1.58 1xcaA1 ILE 63 HG13 0.24 -0.05 -0.28 -0.04 1.21 1.08 1xcaA1 ILE 63 HG23 0.10 0.01 -0.21 -0.04 0.93 0.79 1xcaA1 ILE 63 HD13 0.21 -0.01 -0.16 -0.04 0.88 0.88 1xcaA1 ASN 64 H 0.06 0.29 0.18 -0.55 8.53 8.52 1xcaA1 ASN 64 HA -0.06 0.31 1.00 -0.75 4.76 5.25 1xcaA1 ASN 64 HB2 0.05 -0.03 0.11 -0.04 2.88 2.97 1xcaA1 ASN 64 HB3 0.01 0.03 0.03 -0.04 2.79 2.81 1xcaA1 ASN 64 HD21 0.29 -0.00 -0.23 -0.04 7.03 7.04 1xcaA1 ASN 64 HD22 0.13 -0.07 -0.40 -0.04 7.74 7.36 1xcaA1 PHE 65 H -0.48 0.57 0.32 -0.55 8.34 8.20 1xcaA1 PHE 65 HA -0.28 0.16 0.64 -0.75 4.62 4.38 1xcaA1 PHE 65 HB2 -0.60 0.08 0.05 -0.04 3.15 2.64 1xcaA1 PHE 65 HB3 -1.77 0.08 -0.20 -0.04 3.06 1.12 1xcaA1 PHE 65 HD2 -0.32 -0.01 -0.46 -0.04 7.28 6.44 1xcaA1 PHE 65 HE2 -0.38 -0.00 -0.22 -0.04 7.38 6.73 1xcaA1 PHE 65 HZ -0.47 -0.00 -0.20 -0.04 7.32 6.60 1xcaA1 LYS 66 H 0.10 0.35 0.20 -0.55 8.42 8.52 1xcaA1 LYS 66 HA 0.06 0.29 0.91 -0.75 4.32 4.83 1xcaA1 LYS 66 HB2 0.03 -0.02 -0.06 -0.04 1.87 1.78 1xcaA1 LYS 66 HB3 0.06 -0.01 0.07 -0.04 1.79 1.87 1xcaA1 LYS 66 HG2 0.08 0.13 -0.13 -0.04 1.46 1.50 1xcaA1 LYS 66 HG3 0.07 -0.06 -0.20 -0.04 1.46 1.24 1xcaA1 LYS 66 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1xcaA1 LYS 66 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1xcaA1 LYS 66 HE2 0.05 -0.10 -0.00 -0.04 2.99 2.90 1xcaA1 LYS 66 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 1xcaA1 VAL 67 H 0.16 0.56 0.24 -0.55 8.24 8.64 1xcaA1 VAL 67 HA -0.05 -0.01 0.47 -0.75 4.13 3.79 1xcaA1 VAL 67 HB 0.13 -0.06 0.18 -0.04 2.12 2.33 1xcaA1 VAL 67 HG13 -0.45 0.01 -0.15 -0.04 0.97 0.34 1xcaA1 VAL 67 HG23 -0.37 0.06 0.03 -0.04 0.95 0.63 1xcaA1 GLY 68 H -0.04 0.23 0.37 -0.55 8.43 8.45 1xcaA1 GLY 68 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1xcaA1 GLY 68 HA3 0.04 0.12 0.70 -0.51 4.01 4.36 1xcaA1 GLU 69 H 0.08 0.61 -0.01 -0.55 8.60 8.73 1xcaA1 GLU 69 HA 0.06 0.12 1.06 -0.75 4.29 4.77 1xcaA1 GLU 69 HB2 0.09 -0.06 0.19 -0.04 2.09 2.27 1xcaA1 GLU 69 HB3 0.08 0.05 0.09 -0.04 1.99 2.16 1xcaA1 GLU 69 HG2 0.05 0.03 -0.11 -0.04 2.34 2.27 1xcaA1 GLU 69 HG3 0.06 0.03 -0.25 -0.04 2.34 2.14 1xcaA1 GLU 70 H 0.05 0.09 0.19 -0.55 8.60 8.38 1xcaA1 GLU 70 HA 0.05 0.29 0.63 -0.75 4.29 4.51 1xcaA1 GLU 70 HB2 0.02 -0.05 0.09 -0.04 2.09 2.12 1xcaA1 GLU 70 HB3 -0.03 -0.01 0.09 -0.04 1.99 1.99 1xcaA1 GLU 70 HG2 -0.05 0.02 -0.03 -0.04 2.34 2.24 1xcaA1 GLU 70 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.38 1xcaA1 PHE 71 H -0.17 0.51 0.46 -0.55 8.34 8.59 1xcaA1 PHE 71 HA 0.02 0.04 0.55 -0.75 4.62 4.47 1xcaA1 PHE 71 HB2 0.06 0.03 0.23 -0.04 3.15 3.43 1xcaA1 PHE 71 HB3 0.07 0.14 0.01 -0.04 3.06 3.23 1xcaA1 PHE 71 HD2 0.02 0.20 -0.08 -0.04 7.28 7.38 1xcaA1 PHE 71 HE2 -0.17 -0.07 -0.22 -0.04 7.38 6.88 1xcaA1 PHE 71 HZ -0.28 -0.04 -0.22 -0.04 7.32 6.74 1xcaA1 GLU 72 H 0.12 0.15 0.24 -0.55 8.60 8.57 1xcaA1 GLU 72 HA -0.18 0.28 1.21 -0.75 4.29 4.86 1xcaA1 GLU 72 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 1xcaA1 GLU 72 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.93 1xcaA1 GLU 72 HG2 0.06 -0.04 0.13 -0.04 2.34 2.45 1xcaA1 GLU 72 HG3 0.06 0.04 -0.05 -0.04 2.34 2.35 1xcaA1 GLU 73 H -0.08 0.46 0.23 -0.55 8.60 8.66 1xcaA1 GLU 73 HA 0.08 0.15 0.55 -0.75 4.29 4.31 1xcaA1 GLU 73 HB2 0.12 -0.01 0.13 -0.04 2.09 2.29 1xcaA1 GLU 73 HB3 0.22 0.11 -0.15 -0.04 1.99 2.12 1xcaA1 GLU 73 HG2 -0.23 0.02 -0.24 -0.04 2.34 1.85 1xcaA1 GLU 73 HG3 -0.00 -0.01 -0.13 -0.04 2.34 2.16 1xcaA1 GLN 74 H 0.04 0.29 0.09 -0.55 8.47 8.34 1xcaA1 GLN 74 HA 0.00 0.23 0.60 -0.75 4.36 4.44 1xcaA1 GLN 74 HB2 0.03 -0.07 -0.19 -0.04 2.15 1.88 1xcaA1 GLN 74 HB3 0.02 0.07 -0.20 -0.04 2.02 1.87 1xcaA1 GLN 74 HG2 0.01 0.03 -0.51 -0.04 2.40 1.89 1xcaA1 GLN 74 HG3 0.02 0.07 -0.22 -0.04 2.39 2.21 1xcaA1 GLN 74 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 1xcaA1 GLN 74 HE22 0.01 0.52 0.07 -0.04 7.69 8.25 1xcaA1 THR 75 H 0.01 0.67 0.14 -0.55 8.28 8.54 1xcaA1 THR 75 HA 0.04 0.15 0.54 -0.75 4.39 4.37 1xcaA1 THR 75 HB 0.02 -0.01 0.06 -0.04 4.32 4.34 1xcaA1 THR 75 HG23 -0.01 0.07 -0.16 -0.04 1.22 1.09 1xcaA1 VAL 76 H 0.05 0.17 0.06 -0.55 8.24 7.96 1xcaA1 VAL 76 HA 0.05 0.12 0.19 -0.75 4.13 3.73 1xcaA1 VAL 76 HB 0.03 0.01 -0.04 -0.04 2.12 2.07 1xcaA1 VAL 76 HG13 0.08 0.01 -0.04 -0.04 0.97 0.97 1xcaA1 VAL 76 HG23 0.09 0.01 -0.00 -0.04 0.95 1.00 1xcaA1 ASP 77 H 0.01 -0.06 -0.65 -0.55 8.40 7.15 1xcaA1 ASP 77 HA -0.01 0.21 0.80 -0.75 4.63 4.89 1xcaA1 ASP 77 HB2 -0.01 0.07 0.06 -0.04 2.71 2.78 1xcaA1 ASP 77 HB3 -0.02 0.00 -0.08 -0.04 2.70 2.56 1xcaA1 GLY 78 H 0.01 0.68 -0.12 -0.55 8.43 8.45 1xcaA1 GLY 78 HA2 0.01 0.03 0.20 -0.51 4.01 3.75 1xcaA1 GLY 78 HA3 0.01 0.18 0.70 -0.51 4.01 4.38 1xcaA1 ARG 79 H 0.00 -0.06 -0.13 -0.55 8.46 7.71 1xcaA1 ARG 79 HA -0.00 0.24 0.63 -0.75 4.34 4.45 1xcaA1 ARG 79 HB2 -0.01 -0.15 0.04 -0.04 1.90 1.75 1xcaA1 ARG 79 HB3 -0.01 0.07 -0.09 -0.04 1.80 1.74 1xcaA1 ARG 79 HG2 -0.01 0.08 0.02 -0.04 1.67 1.73 1xcaA1 ARG 79 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.54 1xcaA1 ARG 79 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1xcaA1 ARG 79 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 1xcaA1 PRO 80 HA -0.01 0.32 0.66 -0.51 4.44 4.90 1xcaA1 PRO 80 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1xcaA1 PRO 80 HB3 -0.00 0.09 0.17 -0.04 2.02 2.24 1xcaA1 PRO 80 HG2 -0.01 -0.11 0.19 -0.04 2.03 2.05 1xcaA1 PRO 80 HG3 -0.00 0.07 0.14 -0.04 2.03 2.19 1xcaA1 PRO 80 HD2 -0.01 0.06 0.30 -0.04 3.68 3.99 1xcaA1 PRO 80 HD3 -0.00 0.27 0.29 -0.04 3.65 4.16 1xcaA1 CYS 81 H -0.04 0.31 0.06 -0.55 8.50 8.28 1xcaA1 CYS 81 HA -0.06 0.07 0.74 -0.75 4.58 4.58 1xcaA1 CYS 81 HB2 -0.08 0.05 -0.39 -0.04 2.97 2.51 1xcaA1 CYS 81 HB3 -0.05 0.02 -0.52 -0.04 2.97 2.38 1xcaA1 LYS 82 H -0.10 0.69 0.25 -0.55 8.42 8.70 1xcaA1 LYS 82 HA -0.18 0.13 0.81 -0.75 4.32 4.33 1xcaA1 LYS 82 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 1xcaA1 LYS 82 HB3 -0.10 0.02 0.14 -0.04 1.79 1.81 1xcaA1 LYS 82 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 1xcaA1 LYS 82 HG3 -0.13 0.05 -0.13 -0.04 1.46 1.21 1xcaA1 LYS 82 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.48 1xcaA1 LYS 82 HD3 -0.09 0.03 -0.16 -0.04 1.68 1.41 1xcaA1 LYS 82 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.82 1xcaA1 LYS 82 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.89 1xcaA1 SER 83 H -0.53 0.92 0.46 -0.55 8.46 8.77 1xcaA1 SER 83 HA -0.33 0.31 1.17 -0.75 4.49 4.88 1xcaA1 SER 83 HB2 -1.50 0.04 -0.06 -0.04 3.95 2.39 1xcaA1 SER 83 HB3 -0.56 -0.03 -0.12 -0.04 3.93 3.18 1xcaA1 LEU 84 H -0.31 0.65 0.30 -0.55 8.37 8.46 1xcaA1 LEU 84 HA -0.08 0.12 0.70 -0.75 4.35 4.34 1xcaA1 LEU 84 HB2 -0.11 0.02 -0.14 -0.04 1.64 1.37 1xcaA1 LEU 84 HB3 -0.15 0.01 0.09 -0.04 1.64 1.55 1xcaA1 LEU 84 HG -0.11 -0.02 -0.33 -0.04 1.64 1.14 1xcaA1 LEU 84 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.69 1xcaA1 LEU 84 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 1xcaA1 VAL 85 H -0.11 0.19 0.09 -0.55 8.24 7.86 1xcaA1 VAL 85 HA -0.45 0.28 0.93 -0.75 4.13 4.13 1xcaA1 VAL 85 HB -0.26 -0.05 0.05 -0.04 2.12 1.83 1xcaA1 VAL 85 HG13 -0.56 -0.01 -0.28 -0.04 0.97 0.08 1xcaA1 VAL 85 HG23 -0.87 0.01 -0.20 -0.04 0.95 -0.16 1xcaA1 LYS 86 H -0.31 0.62 0.37 -0.55 8.42 8.55 1xcaA1 LYS 86 HA -0.13 0.15 0.91 -0.75 4.32 4.49 1xcaA1 LYS 86 HB2 -0.11 0.01 0.06 -0.04 1.87 1.79 1xcaA1 LYS 86 HB3 -0.02 0.06 0.03 -0.04 1.79 1.83 1xcaA1 LYS 86 HG2 -0.13 -0.06 -0.35 -0.04 1.46 0.89 1xcaA1 LYS 86 HG3 -0.08 0.02 -0.06 -0.04 1.46 1.30 1xcaA1 LYS 86 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1xcaA1 LYS 86 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1xcaA1 LYS 86 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.77 1xcaA1 LYS 86 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.85 1xcaA1 TRP 87 H 0.17 0.18 0.14 -0.55 7.97 7.92 1xcaA1 TRP 87 HA 0.00 0.13 0.94 -0.75 4.62 4.93 1xcaA1 TRP 87 HB2 0.03 -0.03 0.12 -0.04 3.23 3.31 1xcaA1 TRP 87 HB3 0.05 0.08 -0.11 -0.04 3.23 3.21 1xcaA1 TRP 87 HD1 0.06 -0.00 -0.01 -0.04 7.22 7.23 1xcaA1 TRP 87 HE1 0.12 -0.03 -0.03 -0.04 10.20 10.22 1xcaA1 TRP 87 HE3 0.09 0.18 -0.13 -0.04 7.59 7.69 1xcaA1 TRP 87 HZ2 0.30 0.05 -0.07 -0.04 7.44 7.69 1xcaA1 TRP 87 HZ3 0.21 -0.07 -0.32 -0.04 7.13 6.91 1xcaA1 TRP 87 HH2 0.45 0.00 -0.10 -0.04 7.19 7.50 1xcaA1 GLU 88 H 0.26 0.59 0.40 -0.55 8.60 9.30 1xcaA1 GLU 88 HA 0.10 0.08 0.62 -0.75 4.29 4.33 1xcaA1 GLU 88 HB2 0.14 0.04 0.08 -0.04 2.09 2.31 1xcaA1 GLU 88 HB3 0.09 -0.03 -0.03 -0.04 1.99 1.97 1xcaA1 GLU 88 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.19 1xcaA1 GLU 88 HG3 0.04 -0.02 -0.16 -0.04 2.34 2.17 1xcaA1 SER 89 H 0.24 0.38 0.31 -0.55 8.46 8.84 1xcaA1 SER 89 HA 0.05 0.22 0.59 -0.75 4.49 4.59 1xcaA1 SER 89 HB2 0.04 -0.09 0.18 -0.04 3.95 4.03 1xcaA1 SER 89 HB3 0.06 0.16 -0.03 -0.04 3.93 4.07 1xcaA1 GLU 90 H -0.03 0.18 0.14 -0.55 8.60 8.34 1xcaA1 GLU 90 HA -0.41 0.13 0.35 -0.75 4.29 3.60 1xcaA1 GLU 90 HB2 -0.14 0.08 0.12 -0.04 2.09 2.12 1xcaA1 GLU 90 HB3 -0.15 0.02 0.12 -0.04 1.99 1.94 1xcaA1 GLU 90 HG2 -0.03 -0.08 0.12 -0.04 2.34 2.31 1xcaA1 GLU 90 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1xcaA1 ASN 91 H 0.11 -0.05 -0.43 -0.55 8.53 7.61 1xcaA1 ASN 91 HA 0.37 0.29 0.84 -0.75 4.76 5.51 1xcaA1 ASN 91 HB2 0.03 -0.09 0.22 -0.04 2.88 3.01 1xcaA1 ASN 91 HB3 0.02 0.07 -0.06 -0.04 2.79 2.78 1xcaA1 ASN 91 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.94 1xcaA1 ASN 91 HD22 0.01 0.06 -0.16 -0.04 7.74 7.61 1xcaA1 LYS 92 H 0.37 0.31 -0.04 -0.55 8.42 8.51 1xcaA1 LYS 92 HA 0.35 0.42 1.17 -0.75 4.32 5.51 1xcaA1 LYS 92 HB2 0.16 0.02 -0.09 -0.04 1.87 1.92 1xcaA1 LYS 92 HB3 0.17 -0.17 0.11 -0.04 1.79 1.87 1xcaA1 LYS 92 HG2 0.12 0.06 -0.22 -0.04 1.46 1.38 1xcaA1 LYS 92 HG3 0.13 0.06 -0.05 -0.04 1.46 1.56 1xcaA1 LYS 92 HD2 0.08 -0.00 -0.07 -0.04 1.69 1.65 1xcaA1 LYS 92 HD3 0.08 -0.05 -0.09 -0.04 1.68 1.58 1xcaA1 LYS 92 HE2 0.05 0.02 -0.12 -0.04 2.99 2.89 1xcaA1 LYS 92 HE3 0.07 -0.00 -0.10 -0.04 2.99 2.92 1xcaA1 MET 93 H 0.13 0.73 0.41 -0.55 8.47 9.20 1xcaA1 MET 93 HA -0.00 0.13 1.18 -0.75 4.52 5.07 1xcaA1 MET 93 HB2 -0.59 0.03 0.02 -0.04 2.15 1.57 1xcaA1 MET 93 HB3 -0.82 -0.00 -0.06 -0.04 2.03 1.11 1xcaA1 MET 93 HG2 -0.19 0.11 0.10 -0.04 2.63 2.60 1xcaA1 MET 93 HG3 -0.23 -0.03 -0.14 -0.04 2.56 2.11 1xcaA1 MET 93 HE3 -0.32 -0.01 -0.18 -0.04 2.10 1.55 1xcaA1 VAL 94 H -0.25 0.70 0.36 -0.55 8.24 8.50 1xcaA1 VAL 94 HA -0.24 0.17 1.11 -0.75 4.13 4.41 1xcaA1 VAL 94 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 1xcaA1 VAL 94 HG13 -0.17 -0.00 -0.24 -0.04 0.97 0.52 1xcaA1 VAL 94 HG23 -0.04 -0.02 -0.20 -0.04 0.95 0.65 1xcaA1 CYS 95 H -0.78 0.83 0.37 -0.55 8.50 8.38 1xcaA1 CYS 95 HA -0.70 0.26 1.10 -0.75 4.58 4.48 1xcaA1 CYS 95 HB2 -2.38 -0.04 -0.06 -0.04 2.97 0.46 1xcaA1 CYS 95 HB3 -2.83 -0.01 0.15 -0.04 2.97 0.25 1xcaA1 GLU 96 H -0.38 0.64 0.37 -0.55 8.60 8.68 1xcaA1 GLU 96 HA -0.23 0.16 0.95 -0.75 4.29 4.41 1xcaA1 GLU 96 HB2 -0.15 0.04 0.06 -0.04 2.09 2.01 1xcaA1 GLU 96 HB3 -0.17 -0.01 0.05 -0.04 1.99 1.82 1xcaA1 GLU 96 HG2 -0.23 0.05 0.37 -0.04 2.34 2.49 1xcaA1 GLU 96 HG3 -0.14 -0.02 0.02 -0.04 2.34 2.15 1xcaA1 GLN 97 H -0.16 0.42 0.26 -0.55 8.47 8.44 1xcaA1 GLN 97 HA -0.20 0.33 1.05 -0.75 4.36 4.79 1xcaA1 GLN 97 HB2 -0.11 -0.03 -0.23 -0.04 2.15 1.73 1xcaA1 GLN 97 HB3 -0.20 -0.02 -0.25 -0.04 2.02 1.52 1xcaA1 GLN 97 HG2 -0.15 -0.01 -0.27 -0.04 2.40 1.94 1xcaA1 GLN 97 HG3 -0.07 0.01 -0.22 -0.04 2.39 2.08 1xcaA1 GLN 97 HE21 0.22 0.06 -0.23 -0.04 6.97 6.98 1xcaA1 GLN 97 HE22 -0.02 0.00 -0.30 -0.04 7.69 7.33 1xcaA1 LYS 98 H -0.12 0.68 0.25 -0.55 8.42 8.67 1xcaA1 LYS 98 HA -0.06 0.09 0.81 -0.75 4.32 4.40 1xcaA1 LYS 98 HB2 -0.08 -0.02 -0.06 -0.04 1.87 1.67 1xcaA1 LYS 98 HB3 -0.06 0.08 -0.05 -0.04 1.79 1.73 1xcaA1 LYS 98 HG2 -0.06 0.05 0.01 -0.04 1.46 1.41 1xcaA1 LYS 98 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.36 1xcaA1 LYS 98 HD2 -0.05 -0.20 0.21 -0.04 1.69 1.61 1xcaA1 LYS 98 HD3 -0.04 -0.02 0.09 -0.04 1.68 1.68 1xcaA1 LYS 98 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 1xcaA1 LYS 98 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1xcaA1 LEU 99 H -0.04 0.13 0.04 -0.55 8.37 7.95 1xcaA1 LEU 99 HA -0.04 0.12 0.41 -0.75 4.35 4.09 1xcaA1 LEU 99 HB2 -0.03 0.04 -0.16 -0.04 1.64 1.46 1xcaA1 LEU 99 HB3 -0.02 0.03 -0.29 -0.04 1.64 1.32 1xcaA1 LEU 99 HG -0.03 -0.06 -0.06 -0.04 1.64 1.45 1xcaA1 LEU 99 HD13 -0.02 0.01 -0.28 -0.04 0.93 0.60 1xcaA1 LEU 99 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.67 1xcaA1 LEU 100 H -0.03 0.44 0.18 -0.55 8.37 8.41 1xcaA1 LEU 100 HA -0.03 0.07 0.46 -0.75 4.35 4.09 1xcaA1 LEU 100 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.67 1xcaA1 LEU 100 HB3 -0.02 0.01 0.01 -0.04 1.64 1.59 1xcaA1 LEU 100 HG -0.04 -0.02 -0.36 -0.04 1.64 1.18 1xcaA1 LEU 100 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1xcaA1 LEU 100 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 1xcaA1 LYS 101 H -0.02 0.17 0.02 -0.55 8.42 8.04 1xcaA1 LYS 101 HA -0.01 0.21 0.92 -0.75 4.32 4.69 1xcaA1 LYS 101 HB2 -0.01 -0.05 -0.03 -0.04 1.87 1.74 1xcaA1 LYS 101 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.87 1xcaA1 LYS 101 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1xcaA1 LYS 101 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1xcaA1 LYS 101 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1xcaA1 LYS 101 HD3 -0.01 0.14 0.04 -0.04 1.68 1.81 1xcaA1 LYS 101 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1xcaA1 LYS 101 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1xcaA1 GLY 102 H -0.01 0.33 0.09 -0.55 8.43 8.28 1xcaA1 GLY 102 HA2 -0.01 0.02 0.24 -0.51 4.01 3.75 1xcaA1 GLY 102 HA3 -0.01 0.16 0.83 -0.51 4.01 4.48 1xcaA1 GLU 103 H -0.01 0.33 0.19 -0.55 8.60 8.56 1xcaA1 GLU 103 HA -0.02 0.09 0.55 -0.75 4.29 4.16 1xcaA1 GLU 103 HB2 -0.01 0.05 -0.24 -0.04 2.09 1.85 1xcaA1 GLU 103 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.90 1xcaA1 GLU 103 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.29 1xcaA1 GLU 103 HG3 -0.01 0.03 0.12 -0.04 2.34 2.43 1xcaA1 GLY 104 H -0.02 0.31 0.18 -0.55 8.43 8.36 1xcaA1 GLY 104 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 1xcaA1 GLY 104 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 1xcaA1 PRO 105 HA -0.01 0.01 0.50 -0.51 4.44 4.42 1xcaA1 PRO 105 HB2 -0.01 0.02 -0.13 -0.04 2.28 2.12 1xcaA1 PRO 105 HB3 -0.01 0.05 0.08 -0.04 2.02 2.11 1xcaA1 PRO 105 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.94 1xcaA1 PRO 105 HG3 -0.01 0.18 0.02 -0.04 2.03 2.18 1xcaA1 PRO 105 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1xcaA1 PRO 105 HD3 -0.01 0.18 0.19 -0.04 3.65 3.96 1xcaA1 LYS 106 H -0.02 0.08 0.22 -0.55 8.42 8.15 1xcaA1 LYS 106 HA -0.03 0.08 0.61 -0.75 4.32 4.23 1xcaA1 LYS 106 HB2 -0.02 0.01 0.20 -0.04 1.87 2.02 1xcaA1 LYS 106 HB3 -0.02 -0.06 0.22 -0.04 1.79 1.89 1xcaA1 LYS 106 HG2 -0.03 -0.03 0.06 -0.04 1.46 1.41 1xcaA1 LYS 106 HG3 -0.04 0.05 -0.08 -0.04 1.46 1.35 1xcaA1 LYS 106 HD2 -0.04 -0.09 0.28 -0.04 1.69 1.80 1xcaA1 LYS 106 HD3 -0.04 -0.06 0.13 -0.04 1.68 1.68 1xcaA1 LYS 106 HE2 -0.07 0.31 0.19 -0.04 2.99 3.38 1xcaA1 LYS 106 HE3 -0.06 -0.10 0.06 -0.04 2.99 2.86 1xcaA1 THR 107 H -0.03 0.19 0.27 -0.55 8.28 8.15 1xcaA1 THR 107 HA -0.00 0.33 1.20 -0.75 4.39 5.17 1xcaA1 THR 107 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1xcaA1 THR 107 HG23 0.01 0.04 -0.17 -0.04 1.22 1.05 1xcaA1 SER 108 H 0.04 0.30 0.25 -0.55 8.46 8.50 1xcaA1 SER 108 HA -0.12 0.07 0.48 -0.75 4.49 4.16 1xcaA1 SER 108 HB2 -0.14 0.08 0.20 -0.04 3.95 4.05 1xcaA1 SER 108 HB3 -0.11 0.09 0.18 -0.04 3.93 4.05 1xcaA1 TRP 109 H -0.29 0.56 0.32 -0.55 7.97 8.01 1xcaA1 TRP 109 HA -0.04 0.15 0.80 -0.75 4.62 4.77 1xcaA1 TRP 109 HB2 -0.07 0.15 0.12 -0.04 3.23 3.39 1xcaA1 TRP 109 HB3 -0.05 0.01 -0.00 -0.04 3.23 3.15 1xcaA1 TRP 109 HD1 -0.08 -0.02 -0.21 -0.04 7.22 6.87 1xcaA1 TRP 109 HE1 -0.10 0.01 -0.17 -0.04 10.20 9.89 1xcaA1 TRP 109 HE3 -0.15 0.12 -0.73 -0.04 7.59 6.79 1xcaA1 TRP 109 HZ2 -0.32 0.01 -0.18 -0.04 7.44 6.90 1xcaA1 TRP 109 HZ3 -0.29 -0.01 -0.25 -0.04 7.13 6.54 1xcaA1 TRP 109 HH2 -0.48 -0.00 -0.20 -0.04 7.19 6.46 1xcaA1 THR 110 H 0.21 0.48 0.33 -0.55 8.28 8.75 1xcaA1 THR 110 HA 0.05 0.20 1.17 -0.75 4.39 5.06 1xcaA1 THR 110 HB 0.06 0.06 0.11 -0.04 4.32 4.52 1xcaA1 THR 110 HG23 -0.00 -0.02 -0.09 -0.04 1.22 1.07 1xcaA1 MET 111 H 0.12 0.64 0.38 -0.55 8.47 9.06 1xcaA1 MET 111 HA 0.10 0.28 0.95 -0.75 4.52 5.09 1xcaA1 MET 111 HB2 0.26 -0.00 -0.29 -0.04 2.15 2.07 1xcaA1 MET 111 HB3 0.04 -0.08 0.02 -0.04 2.03 1.96 1xcaA1 MET 111 HG2 0.10 -0.01 -0.18 -0.04 2.63 2.50 1xcaA1 MET 111 HG3 -0.06 0.05 -0.01 -0.04 2.56 2.50 1xcaA1 MET 111 HE3 -0.32 -0.01 -0.18 -0.04 2.10 1.55 1xcaA1 GLU 112 H 0.13 0.60 0.34 -0.55 8.60 9.12 1xcaA1 GLU 112 HA 0.42 0.32 0.98 -0.75 4.29 5.26 1xcaA1 GLU 112 HB2 0.13 0.09 0.11 -0.04 2.09 2.37 1xcaA1 GLU 112 HB3 0.16 -0.08 -0.04 -0.04 1.99 1.99 1xcaA1 GLU 112 HG2 0.09 0.10 0.02 -0.04 2.34 2.50 1xcaA1 GLU 112 HG3 0.07 -0.08 -0.09 -0.04 2.34 2.20 1xcaA1 LEU 113 H 0.04 0.52 0.35 -0.55 8.37 8.72 1xcaA1 LEU 113 HA -0.11 0.35 1.05 -0.75 4.35 4.88 1xcaA1 LEU 113 HB2 -0.66 -0.02 0.05 -0.04 1.64 0.97 1xcaA1 LEU 113 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.38 1xcaA1 LEU 113 HG -0.04 0.01 -0.05 -0.04 1.64 1.52 1xcaA1 LEU 113 HD13 -0.52 -0.00 -0.20 -0.04 0.93 0.17 1xcaA1 LEU 113 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.78 1xcaA1 THR 114 H 0.01 0.28 0.31 -0.55 8.28 8.33 1xcaA1 THR 114 HA 0.02 0.25 0.95 -0.75 4.39 4.85 1xcaA1 THR 114 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 1xcaA1 THR 114 HG23 0.03 0.09 -0.09 -0.04 1.22 1.20 1xcaA1 ASN 115 H 0.02 0.19 0.17 -0.55 8.53 8.36 1xcaA1 ASN 115 HA 0.01 0.14 0.45 -0.75 4.76 4.60 1xcaA1 ASN 115 HB2 0.01 -0.01 0.17 -0.04 2.88 3.02 1xcaA1 ASN 115 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1xcaA1 ASN 115 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1xcaA1 ASN 115 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1xcaA1 ASP 116 H 0.03 -0.02 -0.22 -0.55 8.40 7.64 1xcaA1 ASP 116 HA 0.03 0.13 0.34 -0.75 4.63 4.37 1xcaA1 ASP 116 HB2 0.04 -0.06 -0.05 -0.04 2.71 2.60 1xcaA1 ASP 116 HB3 0.03 0.08 0.06 -0.04 2.70 2.83 1xcaA1 GLY 117 H 0.05 0.39 -0.64 -0.55 8.43 7.69 1xcaA1 GLY 117 HA2 0.11 0.07 0.28 -0.51 4.01 3.95 1xcaA1 GLY 117 HA3 0.08 0.12 0.50 -0.51 4.01 4.20 1xcaA1 GLU 118 H 0.09 -0.09 0.06 -0.55 8.60 8.12 1xcaA1 GLU 118 HA 0.27 0.30 1.04 -0.75 4.29 5.15 1xcaA1 GLU 118 HB2 0.06 -0.14 -0.01 -0.04 2.09 1.95 1xcaA1 GLU 118 HB3 0.10 0.14 0.04 -0.04 1.99 2.23 1xcaA1 GLU 118 HG2 0.09 0.12 -0.12 -0.04 2.34 2.39 1xcaA1 GLU 118 HG3 0.08 -0.08 -0.51 -0.04 2.34 1.80 1xcaA1 LEU 119 H 0.12 0.43 0.09 -0.55 8.37 8.47 1xcaA1 LEU 119 HA -0.22 0.31 0.99 -0.75 4.35 4.67 1xcaA1 LEU 119 HB2 -1.73 0.04 -0.08 -0.04 1.64 -0.17 1xcaA1 LEU 119 HB3 -0.49 -0.10 0.08 -0.04 1.64 1.09 1xcaA1 LEU 119 HG -0.37 -0.03 -0.34 -0.04 1.64 0.86 1xcaA1 LEU 119 HD13 -0.22 0.05 -0.14 -0.04 0.93 0.58 1xcaA1 LEU 119 HD23 -1.28 0.01 -0.14 -0.04 0.89 -0.56 1xcaA1 ILE 120 H -0.01 0.71 0.29 -0.55 8.25 8.69 1xcaA1 ILE 120 HA 0.05 0.22 1.06 -0.75 4.18 4.76 1xcaA1 ILE 120 HB 0.04 -0.04 0.10 -0.04 1.89 1.95 1xcaA1 ILE 120 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 1xcaA1 ILE 120 HG13 0.03 0.01 -0.18 -0.04 1.21 1.03 1xcaA1 ILE 120 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 1xcaA1 ILE 120 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1xcaA1 LEU 121 H 0.07 0.64 0.29 -0.55 8.37 8.83 1xcaA1 LEU 121 HA 0.03 0.30 1.06 -0.75 4.35 4.98 1xcaA1 LEU 121 HB2 -0.15 -0.03 -0.06 -0.04 1.64 1.36 1xcaA1 LEU 121 HB3 0.04 -0.00 0.11 -0.04 1.64 1.74 1xcaA1 LEU 121 HG -0.06 -0.05 -0.18 -0.04 1.64 1.30 1xcaA1 LEU 121 HD13 -0.18 0.04 -0.02 -0.04 0.93 0.73 1xcaA1 LEU 121 HD23 -0.29 -0.01 -0.10 -0.04 0.89 0.44 1xcaA1 THR 122 H 0.08 0.29 0.23 -0.55 8.28 8.34 1xcaA1 THR 122 HA 0.05 0.35 1.29 -0.75 4.39 5.33 1xcaA1 THR 122 HB 0.05 0.02 0.01 -0.04 4.32 4.36 1xcaA1 THR 122 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.07 1xcaA1 MET 123 H 0.08 0.61 0.36 -0.55 8.47 8.97 1xcaA1 MET 123 HA 0.15 0.20 0.97 -0.75 4.52 5.09 1xcaA1 MET 123 HB2 0.12 -0.04 0.16 -0.04 2.15 2.35 1xcaA1 MET 123 HB3 0.12 0.00 0.07 -0.04 2.03 2.18 1xcaA1 MET 123 HG2 0.11 0.08 -0.03 -0.04 2.63 2.76 1xcaA1 MET 123 HG3 0.04 -0.01 -0.39 -0.04 2.56 2.16 1xcaA1 MET 123 HE3 0.13 -0.00 -0.08 -0.04 2.10 2.11 1xcaA1 THR 124 H 0.07 0.36 0.06 -0.55 8.28 8.22 1xcaA1 THR 124 HA 0.04 0.40 1.14 -0.75 4.39 5.22 1xcaA1 THR 124 HB 0.03 -0.08 -0.21 -0.04 4.32 4.02 1xcaA1 THR 124 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1xcaA1 ALA 125 H 0.03 0.42 0.09 -0.55 8.40 8.40 1xcaA1 ALA 125 HA 0.01 0.16 0.82 -0.75 4.34 4.57 1xcaA1 ALA 125 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1xcaA1 ASP 126 H -0.00 0.71 0.17 -0.55 8.40 8.72 1xcaA1 ASP 126 HA -0.01 0.04 0.40 -0.75 4.63 4.30 1xcaA1 ASP 126 HB2 -0.00 0.19 -0.18 -0.04 2.71 2.67 1xcaA1 ASP 126 HB3 -0.00 -0.09 0.27 -0.04 2.70 2.83 1xcaA1 ASP 127 H -0.00 0.15 0.27 -0.55 8.40 8.28 1xcaA1 ASP 127 HA 0.00 0.23 0.85 -0.75 4.63 4.96 1xcaA1 ASP 127 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1xcaA1 ASP 127 HB3 -0.00 0.03 0.00 -0.04 2.70 2.69 1xcaA1 VAL 128 H 0.01 0.30 0.06 -0.55 8.24 8.06 1xcaA1 VAL 128 HA 0.01 0.08 0.68 -0.75 4.13 4.15 1xcaA1 VAL 128 HB 0.01 0.08 0.23 -0.04 2.12 2.40 1xcaA1 VAL 128 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1xcaA1 VAL 128 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.94 1xcaA1 VAL 129 H 0.02 0.16 0.20 -0.55 8.24 8.06 1xcaA1 VAL 129 HA 0.04 0.23 0.91 -0.75 4.13 4.55 1xcaA1 VAL 129 HB 0.03 -0.03 0.02 -0.04 2.12 2.09 1xcaA1 VAL 129 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 1xcaA1 VAL 129 HG23 0.02 0.04 -0.16 -0.04 0.95 0.80 1xcaA1 CYS 130 H 0.07 0.41 0.26 -0.55 8.50 8.69 1xcaA1 CYS 130 HA 0.08 0.22 0.89 -0.75 4.58 5.02 1xcaA1 CYS 130 HB2 0.16 0.08 0.01 -0.04 2.97 3.18 1xcaA1 CYS 130 HB3 0.14 0.10 0.24 -0.04 2.97 3.41 1xcaA1 THR 131 H 0.04 0.33 0.20 -0.55 8.28 8.30 1xcaA1 THR 131 HA 0.03 0.26 1.19 -0.75 4.39 5.11 1xcaA1 THR 131 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 1xcaA1 THR 131 HG23 0.02 0.00 -0.24 -0.04 1.22 0.96 1xcaA1 ARG 132 H 0.02 0.66 0.34 -0.55 8.46 8.93 1xcaA1 ARG 132 HA -0.10 0.16 0.95 -0.75 4.34 4.60 1xcaA1 ARG 132 HB2 -0.00 0.06 0.12 -0.04 1.90 2.03 1xcaA1 ARG 132 HB3 0.19 -0.03 0.04 -0.04 1.80 1.96 1xcaA1 ARG 132 HG2 -0.09 0.02 0.02 -0.04 1.67 1.59 1xcaA1 ARG 132 HG3 -0.24 0.14 0.23 -0.04 1.67 1.76 1xcaA1 ARG 132 HD2 -0.35 0.02 0.01 -0.04 3.22 2.86 1xcaA1 ARG 132 HD3 -0.19 -0.10 -0.16 -0.04 3.22 2.73 1xcaA1 VAL 133 H -0.18 0.56 0.29 -0.55 8.24 8.36 1xcaA1 VAL 133 HA 0.05 0.28 1.20 -0.75 4.13 4.90 1xcaA1 VAL 133 HB -0.04 -0.08 0.08 -0.04 2.12 2.04 1xcaA1 VAL 133 HG13 0.03 0.02 -0.10 -0.04 0.97 0.89 1xcaA1 VAL 133 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 1xcaA1 TYR 134 H 0.19 0.60 0.34 -0.55 8.29 8.87 1xcaA1 TYR 134 HA 0.09 0.29 1.16 -0.75 4.56 5.35 1xcaA1 TYR 134 HB2 -0.08 -0.02 0.08 -0.04 3.06 2.99 1xcaA1 TYR 134 HB3 0.30 -0.06 -0.00 -0.04 2.98 3.17 1xcaA1 TYR 134 HD2 0.02 0.03 -0.36 -0.04 7.15 6.79 1xcaA1 TYR 134 HE2 -0.07 0.18 -0.06 -0.04 6.85 6.86 1xcaA1 VAL 135 H 0.39 0.54 0.38 -0.55 8.24 9.00 1xcaA1 VAL 135 HA 0.38 0.13 0.89 -0.75 4.13 4.79 1xcaA1 VAL 135 HB 0.12 -0.05 -0.21 -0.04 2.12 1.93 1xcaA1 VAL 135 HG13 0.06 0.03 -0.16 -0.04 0.97 0.87 1xcaA1 VAL 135 HG23 0.10 0.01 0.06 -0.04 0.95 1.09 1xcaA1 ARG 136 H 0.05 0.27 0.22 -0.55 8.46 8.45 1xcaA1 ARG 136 HA -0.66 0.18 0.62 -0.75 4.34 3.72 1xcaA1 ARG 136 HB2 -0.25 0.03 0.25 -0.04 1.90 1.88 1xcaA1 ARG 136 HB3 -0.35 -0.04 0.05 -0.04 1.80 1.41 1xcaA1 ARG 136 HG2 -2.05 0.02 -0.05 -0.04 1.67 -0.45 1xcaA1 ARG 136 HG3 -0.89 0.02 0.03 -0.04 1.67 0.78 1xcaA1 ARG 136 HD2 -0.29 -0.03 0.04 -0.04 3.22 2.91 1xcaA1 ARG 136 HD3 -0.46 -0.08 0.06 -0.04 3.22 2.70 1xcaA1 GLU 137 H -0.21 0.77 0.36 -0.55 8.60 8.98 1xcaA1 GLU 137 HA -0.05 0.17 0.61 -0.75 4.29 4.26 1xcaA1 GLU 137 HB2 0.01 0.05 -0.04 -0.04 2.09 2.07 1xcaA1 GLU 137 HB3 -0.03 -0.01 -0.09 -0.04 1.99 1.82 1xcaA1 GLU 137 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.29 1xcaA1 GLU 137 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31