============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 8 1.000 28.945 21.082 -82.319 -99.200 -91.000 HIS 12 0.900 37.648 12.401 -83.355 -99.200 -91.000 TYR 21 0.840 49.051 20.537 -75.266 -99.200 -91.000 PHE 25 1.000 38.340 33.124 -69.965 -99.200 -91.000 PHE 51 1.000 20.146 16.912 -29.213 -99.200 -91.000 PHE 60 1.000 14.936 7.989 -17.410 -99.200 -91.000 HIS 63 0.900 16.560 -1.472 -18.149 -99.200 -91.000 TRP 94 1.040 -9.520 -1.295 -32.997 -99.200 -91.000 TRP6 94 1.020 -9.472 -1.212 -30.608 -99.200 -91.000 HIS 110 0.900 -17.632 -3.117 -35.639 -99.200 -91.000 TRP 114 1.040 -15.670 -12.279 -26.315 -99.200 -91.000 TRP6 114 1.020 -15.031 -10.222 -25.261 -99.200 -91.000 TRP 120 1.040 -20.466 -3.588 -30.240 -99.200 -91.000 TRP6 120 1.020 -20.501 -1.864 -28.577 -99.200 -91.000 TYR 138 0.840 -15.456 5.057 -21.342 -99.200 -91.000 HIS 146 0.900 -17.677 -5.105 -14.754 -99.200 -91.000 TYR 155 0.840 -14.432 -13.771 -23.236 -99.200 -91.000 TYR 158 0.840 -8.680 -11.317 -27.847 -99.200 -91.000 PHE 163 1.000 -11.652 -1.927 -18.048 -99.200 -91.000 TRP 170 1.040 -13.058 9.195 -20.800 -99.200 -91.000 TRP6 170 1.020 -15.118 9.697 -21.893 -99.200 -91.000 PHE 173 1.000 -13.873 12.478 -27.010 -99.200 -91.000 TYR 182 0.840 -16.677 15.219 -35.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4cA12 GLY 1 HA2 -0.03 -0.09 0.14 -0.51 4.01 3.52 1n4cA12 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.63 1n4cA12 PRO 2 HA -0.08 -0.05 0.32 -0.51 4.44 4.12 1n4cA12 PRO 2 HB2 0.12 0.07 -0.10 -0.04 2.28 2.33 1n4cA12 PRO 2 HB3 0.08 -0.00 0.04 -0.04 2.02 2.09 1n4cA12 PRO 2 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1n4cA12 PRO 2 HG3 -0.14 0.01 0.07 -0.04 2.03 1.92 1n4cA12 PRO 2 HD2 -0.00 0.11 0.14 -0.04 3.68 3.89 1n4cA12 PRO 2 HD3 -0.05 0.08 0.14 -0.04 3.65 3.79 1n4cA12 LEU 3 H 0.16 0.01 0.11 -0.55 8.37 8.11 1n4cA12 LEU 3 HA 0.06 0.18 0.51 -0.75 4.35 4.34 1n4cA12 LEU 3 HB2 0.15 -0.10 0.24 -0.04 1.64 1.90 1n4cA12 LEU 3 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 1n4cA12 LEU 3 HG 0.04 0.06 0.05 -0.04 1.64 1.74 1n4cA12 LEU 3 HD13 0.04 0.05 0.00 -0.04 0.93 0.98 1n4cA12 LEU 3 HD23 0.06 -0.01 0.03 -0.04 0.89 0.92 1n4cA12 GLY 4 H 0.11 -0.15 0.16 -0.55 8.43 8.01 1n4cA12 GLY 4 HA2 0.06 0.15 0.42 -0.51 4.01 4.12 1n4cA12 GLY 4 HA3 0.03 0.00 0.25 -0.51 4.01 3.79 1n4cA12 SER 5 H 0.03 -0.17 0.15 -0.55 8.46 7.91 1n4cA12 SER 5 HA -0.05 0.08 0.36 -0.75 4.49 4.12 1n4cA12 SER 5 HB2 -0.12 0.07 -0.14 -0.04 3.95 3.73 1n4cA12 SER 5 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.91 1n4cA12 PRO 6 HA -0.27 0.14 0.40 -0.51 4.44 4.21 1n4cA12 PRO 6 HB2 -0.11 -0.01 0.16 -0.04 2.28 2.27 1n4cA12 PRO 6 HB3 -0.09 0.07 0.12 -0.04 2.02 2.07 1n4cA12 PRO 6 HG2 -0.06 -0.06 0.15 -0.04 2.03 2.03 1n4cA12 PRO 6 HG3 -0.04 0.06 0.11 -0.04 2.03 2.13 1n4cA12 PRO 6 HD2 -0.06 0.07 0.14 -0.04 3.68 3.79 1n4cA12 PRO 6 HD3 -0.06 0.16 0.19 -0.04 3.65 3.90 1n4cA12 GLU 7 H -0.15 0.10 0.06 -0.55 8.60 8.05 1n4cA12 GLU 7 HA -0.17 0.06 0.43 -0.75 4.29 3.86 1n4cA12 GLU 7 HB2 -0.06 -0.04 0.15 -0.04 2.09 2.10 1n4cA12 GLU 7 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.95 1n4cA12 GLU 7 HG2 -0.06 -0.07 0.06 -0.04 2.34 2.23 1n4cA12 GLU 7 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 1n4cA12 PHE 8 H -0.29 0.20 0.22 -0.55 8.34 7.92 1n4cA12 PHE 8 HA -0.02 -0.06 0.29 -0.75 4.62 4.08 1n4cA12 PHE 8 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.24 1n4cA12 PHE 8 HB3 -0.02 -0.02 0.01 -0.04 3.06 3.00 1n4cA12 PHE 8 HD2 -0.01 -0.09 0.06 -0.04 7.28 7.20 1n4cA12 PHE 8 HE2 -0.00 -0.13 0.01 -0.04 7.38 7.23 1n4cA12 PHE 8 HZ 0.00 -0.03 -0.00 -0.04 7.32 7.25 1n4cA12 SER 9 H 0.03 0.06 0.09 -0.55 8.46 8.09 1n4cA12 SER 9 HA 0.02 0.07 0.48 -0.75 4.49 4.31 1n4cA12 SER 9 HB2 -0.00 0.12 -0.36 -0.04 3.95 3.66 1n4cA12 SER 9 HB3 -0.05 -0.05 0.01 -0.04 3.93 3.79 1n4cA12 MET 10 H -0.09 0.28 0.18 -0.55 8.47 8.29 1n4cA12 MET 10 HA -0.04 0.10 0.51 -0.75 4.52 4.33 1n4cA12 MET 10 HB2 -0.07 0.07 -0.00 -0.04 2.15 2.10 1n4cA12 MET 10 HB3 -0.05 0.13 0.04 -0.04 2.03 2.11 1n4cA12 MET 10 HG2 -0.07 -0.07 -0.43 -0.04 2.63 2.02 1n4cA12 MET 10 HG3 -0.13 -0.03 -0.09 -0.04 2.56 2.27 1n4cA12 MET 10 HE3 -0.06 0.01 -0.07 -0.04 2.10 1.93 1n4cA12 PRO 11 HA -0.10 0.04 0.47 -0.51 4.44 4.34 1n4cA12 PRO 11 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.20 1n4cA12 PRO 11 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1n4cA12 PRO 11 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 1n4cA12 PRO 11 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1n4cA12 PRO 11 HD2 -0.04 0.14 0.22 -0.04 3.68 3.95 1n4cA12 PRO 11 HD3 -0.03 0.13 0.16 -0.04 3.65 3.86 1n4cA12 HIS 12 H -0.01 0.12 0.11 -0.55 8.41 8.09 1n4cA12 HIS 12 HA -0.01 0.09 0.40 -0.75 4.63 4.36 1n4cA12 HIS 12 HB2 -0.01 -0.01 0.23 -0.04 3.26 3.43 1n4cA12 HIS 12 HB3 -0.01 0.01 0.15 -0.04 3.20 3.31 1n4cA12 HIS 12 HD2 -0.02 -0.03 0.10 -0.04 6.97 6.97 1n4cA12 HIS 12 HE1 -0.02 0.00 0.01 -0.04 7.75 7.70 1n4cA12 SER 13 H -0.00 0.69 0.06 -0.55 8.46 8.65 1n4cA12 SER 13 HA 0.03 0.02 0.45 -0.75 4.49 4.23 1n4cA12 SER 13 HB2 0.02 -0.03 0.06 -0.04 3.95 3.96 1n4cA12 SER 13 HB3 0.03 0.13 -0.18 -0.04 3.93 3.87 1n4cA12 SER 14 H 0.02 0.12 -0.09 -0.55 8.46 7.97 1n4cA12 SER 14 HA 0.00 0.10 0.46 -0.75 4.49 4.30 1n4cA12 SER 14 HB2 -0.01 0.14 -0.25 -0.04 3.95 3.78 1n4cA12 SER 14 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 1n4cA12 PRO 15 HA 0.02 0.06 0.37 -0.51 4.44 4.37 1n4cA12 PRO 15 HB2 0.01 -0.04 0.11 -0.04 2.28 2.32 1n4cA12 PRO 15 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1n4cA12 PRO 15 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1n4cA12 PRO 15 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1n4cA12 PRO 15 HD2 0.01 0.16 0.04 -0.04 3.68 3.85 1n4cA12 PRO 15 HD3 0.01 0.05 -0.01 -0.04 3.65 3.65 1n4cA12 GLN 16 H 0.01 0.09 -0.15 -0.55 8.47 7.88 1n4cA12 GLN 16 HA 0.02 0.11 0.46 -0.75 4.36 4.20 1n4cA12 GLN 16 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 1n4cA12 GLN 16 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1n4cA12 GLN 16 HG2 0.01 -0.09 0.01 -0.04 2.40 2.29 1n4cA12 GLN 16 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 1n4cA12 GLN 16 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1n4cA12 GLN 16 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1n4cA12 ASN 17 H 0.03 0.61 -0.01 -0.55 8.53 8.62 1n4cA12 ASN 17 HA 0.01 -0.01 0.48 -0.75 4.76 4.49 1n4cA12 ASN 17 HB2 0.03 0.21 0.12 -0.04 2.88 3.20 1n4cA12 ASN 17 HB3 0.07 -0.04 0.18 -0.04 2.79 2.96 1n4cA12 ASN 17 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.90 1n4cA12 ASN 17 HD22 -0.01 0.04 0.00 -0.04 7.74 7.74 1n4cA12 ARG 18 H -0.01 0.14 0.07 -0.55 8.46 8.11 1n4cA12 ARG 18 HA 0.14 0.05 0.45 -0.75 4.34 4.22 1n4cA12 ARG 18 HB2 0.06 0.07 -0.38 -0.04 1.90 1.61 1n4cA12 ARG 18 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 1n4cA12 ARG 18 HG2 0.07 0.03 0.05 -0.04 1.67 1.78 1n4cA12 ARG 18 HG3 0.16 -0.01 0.05 -0.04 1.67 1.83 1n4cA12 ARG 18 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 1n4cA12 ARG 18 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1n4cA12 PRO 19 HA -0.08 0.12 0.49 -0.51 4.44 4.46 1n4cA12 PRO 19 HB2 -0.17 0.05 0.14 -0.04 2.28 2.26 1n4cA12 PRO 19 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1n4cA12 PRO 19 HG2 -0.52 -0.08 0.02 -0.04 2.03 1.41 1n4cA12 PRO 19 HG3 -0.22 0.09 0.03 -0.04 2.03 1.89 1n4cA12 PRO 19 HD2 -0.36 0.14 -0.05 -0.04 3.68 3.37 1n4cA12 PRO 19 HD3 -0.11 0.02 0.06 -0.04 3.65 3.58 1n4cA12 ASN 20 H -0.33 0.13 -0.05 -0.55 8.53 7.73 1n4cA12 ASN 20 HA -0.05 0.10 0.51 -0.75 4.76 4.57 1n4cA12 ASN 20 HB2 -0.06 0.10 -0.24 -0.04 2.88 2.65 1n4cA12 ASN 20 HB3 -0.08 -0.03 0.08 -0.04 2.79 2.72 1n4cA12 ASN 20 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1n4cA12 ASN 20 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.63 1n4cA12 TYR 21 H 0.06 0.13 0.01 -0.55 8.29 7.94 1n4cA12 TYR 21 HA -0.01 0.05 0.49 -0.75 4.56 4.34 1n4cA12 TYR 21 HB2 -0.00 -0.00 0.11 -0.04 3.06 3.12 1n4cA12 TYR 21 HB3 -0.01 0.01 0.01 -0.04 2.98 2.96 1n4cA12 TYR 21 HD2 -0.01 0.01 0.00 -0.04 7.15 7.12 1n4cA12 TYR 21 HE2 -0.00 0.03 -0.06 -0.04 6.85 6.78 1n4cA12 ASN 22 H 0.05 0.23 0.22 -0.55 8.53 8.48 1n4cA12 ASN 22 HA 0.05 -0.03 0.51 -0.75 4.76 4.53 1n4cA12 ASN 22 HB2 0.03 0.11 -0.28 -0.04 2.88 2.70 1n4cA12 ASN 22 HB3 0.00 0.06 -0.04 -0.04 2.79 2.77 1n4cA12 ASN 22 HD21 0.04 0.00 0.17 -0.04 7.03 7.20 1n4cA12 ASN 22 HD22 0.03 -0.04 0.05 -0.04 7.74 7.73 1n4cA12 VAL 23 H 0.03 0.05 0.12 -0.55 8.24 7.89 1n4cA12 VAL 23 HA 0.01 0.04 0.35 -0.75 4.13 3.78 1n4cA12 VAL 23 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 1n4cA12 VAL 23 HG13 0.02 0.00 0.06 -0.04 0.97 1.02 1n4cA12 VAL 23 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 1n4cA12 SER 24 H -0.01 0.15 0.13 -0.55 8.46 8.18 1n4cA12 SER 24 HA -0.17 0.02 0.58 -0.75 4.49 4.16 1n4cA12 SER 24 HB2 -0.32 0.01 0.09 -0.04 3.95 3.69 1n4cA12 SER 24 HB3 -0.13 0.20 -0.18 -0.04 3.93 3.77 1n4cA12 PHE 25 H -0.48 0.09 0.11 -0.55 8.34 7.50 1n4cA12 PHE 25 HA 0.00 0.06 0.49 -0.75 4.62 4.42 1n4cA12 PHE 25 HB2 0.00 0.01 0.19 -0.04 3.15 3.31 1n4cA12 PHE 25 HB3 0.00 -0.01 0.12 -0.04 3.06 3.13 1n4cA12 PHE 25 HD2 0.00 0.03 -0.09 -0.04 7.28 7.18 1n4cA12 PHE 25 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1n4cA12 PHE 25 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 1n4cA12 SER 26 H 0.24 0.16 0.17 -0.55 8.46 8.48 1n4cA12 SER 26 HA 0.08 0.15 0.47 -0.75 4.49 4.43 1n4cA12 SER 26 HB2 -0.01 0.21 -0.16 -0.04 3.95 3.96 1n4cA12 SER 26 HB3 0.04 -0.05 -0.08 -0.04 3.93 3.81 1n4cA12 SER 27 H 0.05 0.19 -0.03 -0.55 8.46 8.12 1n4cA12 SER 27 HA 0.05 0.03 0.49 -0.75 4.49 4.31 1n4cA12 SER 27 HB2 0.06 0.13 0.07 -0.04 3.95 4.18 1n4cA12 SER 27 HB3 0.06 -0.03 -0.05 -0.04 3.93 3.87 1n4cA12 MET 28 H 0.03 0.09 -0.04 -0.55 8.47 8.00 1n4cA12 MET 28 HA 0.02 0.11 0.50 -0.75 4.52 4.39 1n4cA12 MET 28 HB2 0.02 0.05 0.18 -0.04 2.15 2.35 1n4cA12 MET 28 HB3 0.02 0.15 0.06 -0.04 2.03 2.22 1n4cA12 MET 28 HG2 0.02 -0.24 -0.30 -0.04 2.63 2.08 1n4cA12 MET 28 HG3 0.02 -0.00 -0.00 -0.04 2.56 2.54 1n4cA12 MET 28 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1n4cA12 PRO 29 HA 0.01 -0.02 0.35 -0.51 4.44 4.28 1n4cA12 PRO 29 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1n4cA12 PRO 29 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1n4cA12 PRO 29 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 1n4cA12 PRO 29 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1n4cA12 PRO 29 HD2 0.01 0.17 0.08 -0.04 3.68 3.91 1n4cA12 PRO 29 HD3 0.02 -0.00 0.08 -0.04 3.65 3.70 1n4cA12 GLY 30 H 0.01 -0.22 0.23 -0.55 8.43 7.90 1n4cA12 GLY 30 HA2 0.01 0.12 0.44 -0.51 4.01 4.07 1n4cA12 GLY 30 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 1n4cA12 GLY 31 H 0.01 -0.22 0.18 -0.55 8.43 7.85 1n4cA12 GLY 31 HA2 0.00 0.11 0.58 -0.51 4.01 4.20 1n4cA12 GLY 31 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1n4cA12 GLN 32 H 0.00 0.19 0.17 -0.55 8.47 8.28 1n4cA12 GLN 32 HA 0.00 0.09 0.29 -0.75 4.36 3.99 1n4cA12 GLN 32 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1n4cA12 GLN 32 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1n4cA12 GLN 32 HG2 0.00 0.04 0.07 -0.04 2.40 2.48 1n4cA12 GLN 32 HG3 0.00 0.00 0.15 -0.04 2.39 2.51 1n4cA12 GLN 32 HE21 0.00 0.03 0.04 -0.04 6.97 7.00 1n4cA12 GLN 32 HE22 -0.00 0.00 0.02 -0.04 7.69 7.68 1n4cA12 ASN 33 H 0.00 -0.04 -0.75 -0.55 8.53 7.19 1n4cA12 ASN 33 HA 0.00 0.01 0.30 -0.75 4.76 4.31 1n4cA12 ASN 33 HB2 0.00 -0.02 0.02 -0.04 2.88 2.84 1n4cA12 ASN 33 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1n4cA12 ASN 33 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 1n4cA12 ASN 33 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 1n4cA12 GLU 34 H 0.00 0.73 0.19 -0.55 8.60 8.97 1n4cA12 GLU 34 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1n4cA12 GLU 34 HB2 0.00 0.05 0.02 -0.04 2.09 2.13 1n4cA12 GLU 34 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 1n4cA12 GLU 34 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 1n4cA12 GLU 34 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 1n4cA12 ARG 35 H 0.00 0.00 -0.15 -0.55 8.46 7.76 1n4cA12 ARG 35 HA -0.00 0.14 0.45 -0.75 4.34 4.18 1n4cA12 ARG 35 HB2 -0.00 0.13 -0.24 -0.04 1.90 1.75 1n4cA12 ARG 35 HB3 -0.00 -0.25 0.09 -0.04 1.80 1.60 1n4cA12 ARG 35 HG2 -0.00 0.21 -0.10 -0.04 1.67 1.73 1n4cA12 ARG 35 HG3 -0.00 0.02 0.07 -0.04 1.67 1.72 1n4cA12 ARG 35 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1n4cA12 ARG 35 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.09 1n4cA12 GLY 36 H -0.00 0.07 0.10 -0.55 8.43 8.05 1n4cA12 GLY 36 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 1n4cA12 GLY 36 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 1n4cA12 LYS 37 H -0.00 -0.11 0.04 -0.55 8.42 7.80 1n4cA12 LYS 37 HA -0.00 0.22 0.51 -0.75 4.32 4.30 1n4cA12 LYS 37 HB2 -0.00 0.15 -0.29 -0.04 1.87 1.69 1n4cA12 LYS 37 HB3 -0.00 -0.16 0.04 -0.04 1.79 1.63 1n4cA12 LYS 37 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.28 1n4cA12 LYS 37 HG3 -0.00 0.07 0.05 -0.04 1.46 1.54 1n4cA12 LYS 37 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1n4cA12 LYS 37 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 1n4cA12 LYS 37 HE2 -0.00 -0.06 -0.06 -0.04 2.99 2.83 1n4cA12 LYS 37 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1n4cA12 ALA 38 H -0.00 0.10 0.17 -0.55 8.40 8.12 1n4cA12 ALA 38 HA -0.00 0.21 0.61 -0.75 4.34 4.40 1n4cA12 ALA 38 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1n4cA12 ALA 39 H -0.00 -0.03 0.01 -0.55 8.40 7.83 1n4cA12 ALA 39 HA -0.01 0.16 0.41 -0.75 4.34 4.14 1n4cA12 ALA 39 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1n4cA12 ALA 40 H -0.00 0.29 -1.46 -0.55 8.40 6.68 1n4cA12 ALA 40 HA -0.00 0.09 0.37 -0.75 4.34 4.04 1n4cA12 ALA 40 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1n4cA12 ASN 41 H -0.00 0.44 0.04 -0.55 8.53 8.46 1n4cA12 ASN 41 HA -0.00 -0.05 0.47 -0.75 4.76 4.43 1n4cA12 ASN 41 HB2 -0.00 -0.04 -0.09 -0.04 2.88 2.71 1n4cA12 ASN 41 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.75 1n4cA12 ASN 41 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 1n4cA12 ASN 41 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1n4cA12 LEU 42 H -0.00 0.26 0.23 -0.55 8.37 8.31 1n4cA12 LEU 42 HA 0.00 0.13 0.40 -0.75 4.35 4.13 1n4cA12 LEU 42 HB2 0.00 -0.08 0.04 -0.04 1.64 1.56 1n4cA12 LEU 42 HB3 0.00 0.03 0.08 -0.04 1.64 1.71 1n4cA12 LEU 42 HG -0.00 0.08 0.17 -0.04 1.64 1.85 1n4cA12 LEU 42 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1n4cA12 LEU 42 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 1n4cA12 GLU 43 H 0.00 -0.16 -0.24 -0.55 8.60 7.65 1n4cA12 GLU 43 HA 0.00 0.19 0.51 -0.75 4.29 4.24 1n4cA12 GLU 43 HB2 0.00 0.14 -0.25 -0.04 2.09 1.94 1n4cA12 GLU 43 HB3 0.00 -0.14 -0.03 -0.04 1.99 1.78 1n4cA12 GLU 43 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1n4cA12 GLU 43 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 1n4cA12 GLY 44 H 0.00 0.05 0.02 -0.55 8.43 7.96 1n4cA12 GLY 44 HA2 -0.00 0.11 0.35 -0.51 4.01 3.97 1n4cA12 GLY 44 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 1n4cA12 LYS 45 H -0.00 0.08 0.06 -0.55 8.42 8.01 1n4cA12 LYS 45 HA 0.00 0.13 0.40 -0.75 4.32 4.10 1n4cA12 LYS 45 HB2 -0.00 -0.05 0.18 -0.04 1.87 1.96 1n4cA12 LYS 45 HB3 -0.00 0.04 0.19 -0.04 1.79 1.98 1n4cA12 LYS 45 HG2 -0.00 0.06 0.10 -0.04 1.46 1.58 1n4cA12 LYS 45 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1n4cA12 LYS 45 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1n4cA12 LYS 45 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1n4cA12 LYS 45 HE2 -0.00 0.05 0.07 -0.04 2.99 3.08 1n4cA12 LYS 45 HE3 0.00 0.04 0.04 -0.04 2.99 3.02 1n4cA12 GLN 46 H 0.00 1.01 -0.15 -0.55 8.47 8.78 1n4cA12 GLN 46 HA -0.00 0.10 0.46 -0.75 4.36 4.16 1n4cA12 GLN 46 HB2 0.00 0.07 0.22 -0.04 2.15 2.40 1n4cA12 GLN 46 HB3 0.00 -0.03 0.10 -0.04 2.02 2.06 1n4cA12 GLN 46 HG2 -0.00 -0.11 -0.18 -0.04 2.40 2.07 1n4cA12 GLN 46 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 1n4cA12 GLN 46 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1n4cA12 GLN 46 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1n4cA12 LYS 47 H 0.00 0.45 0.09 -0.55 8.42 8.41 1n4cA12 LYS 47 HA 0.01 0.06 0.40 -0.75 4.32 4.03 1n4cA12 LYS 47 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1n4cA12 LYS 47 HB3 0.01 0.00 0.19 -0.04 1.79 1.95 1n4cA12 LYS 47 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1n4cA12 LYS 47 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1n4cA12 LYS 47 HD2 0.01 0.02 -0.04 -0.04 1.69 1.65 1n4cA12 LYS 47 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.62 1n4cA12 LYS 47 HE2 0.02 0.04 -0.54 -0.04 2.99 2.47 1n4cA12 LYS 47 HE3 0.02 -0.14 -0.22 -0.04 2.99 2.60 1n4cA12 ALA 48 H 0.01 0.90 -0.03 -0.55 8.40 8.74 1n4cA12 ALA 48 HA 0.04 0.10 0.51 -0.75 4.34 4.23 1n4cA12 ALA 48 HB3 0.02 0.01 0.02 -0.04 1.41 1.43 1n4cA12 ALA 49 H 0.02 0.09 -0.26 -0.55 8.40 7.70 1n4cA12 ALA 49 HA 0.02 0.07 0.32 -0.75 4.34 4.00 1n4cA12 ALA 49 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1n4cA12 ASP 50 H 0.05 0.77 0.11 -0.55 8.40 8.78 1n4cA12 ASP 50 HA 0.01 0.07 0.43 -0.75 4.63 4.39 1n4cA12 ASP 50 HB2 0.06 -0.04 -0.04 -0.04 2.71 2.65 1n4cA12 ASP 50 HB3 0.03 0.17 -0.09 -0.04 2.70 2.77 1n4cA12 PHE 51 H 0.18 0.22 0.04 -0.55 8.34 8.23 1n4cA12 PHE 51 HA -0.01 0.02 0.47 -0.75 4.62 4.35 1n4cA12 PHE 51 HB2 -0.01 0.01 0.17 -0.04 3.15 3.28 1n4cA12 PHE 51 HB3 -0.01 0.04 0.27 -0.04 3.06 3.32 1n4cA12 PHE 51 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 1n4cA12 PHE 51 HE2 -0.02 0.01 0.01 -0.04 7.38 7.33 1n4cA12 PHE 51 HZ -0.02 0.01 0.01 -0.04 7.32 7.27 1n4cA12 GLU 52 H -0.10 0.61 0.29 -0.55 8.60 8.86 1n4cA12 GLU 52 HA -0.02 0.08 0.52 -0.75 4.29 4.12 1n4cA12 GLU 52 HB2 0.05 0.07 -0.39 -0.04 2.09 1.78 1n4cA12 GLU 52 HB3 0.00 0.00 -0.07 -0.04 1.99 1.88 1n4cA12 GLU 52 HG2 -0.00 -0.02 0.18 -0.04 2.34 2.45 1n4cA12 GLU 52 HG3 0.03 0.02 0.14 -0.04 2.34 2.49 1n4cA12 ASP 53 H -0.18 0.04 0.16 -0.55 8.40 7.87 1n4cA12 ASP 53 HA -0.07 0.14 0.56 -0.75 4.63 4.50 1n4cA12 ASP 53 HB2 -0.04 0.08 -0.23 -0.04 2.71 2.47 1n4cA12 ASP 53 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.67 1n4cA12 LEU 54 H -0.21 0.07 0.07 -0.55 8.37 7.76 1n4cA12 LEU 54 HA -0.18 0.06 0.39 -0.75 4.35 3.87 1n4cA12 LEU 54 HB2 -0.31 0.00 0.12 -0.04 1.64 1.41 1n4cA12 LEU 54 HB3 -0.16 -0.03 0.03 -0.04 1.64 1.43 1n4cA12 LEU 54 HG -0.13 -0.03 0.00 -0.04 1.64 1.43 1n4cA12 LEU 54 HD13 -0.25 0.01 0.02 -0.04 0.93 0.67 1n4cA12 LEU 54 HD23 -0.13 0.01 -0.06 -0.04 0.89 0.67 1n4cA12 LEU 55 H -0.09 0.13 0.11 -0.55 8.37 7.97 1n4cA12 LEU 55 HA -0.05 0.13 0.40 -0.75 4.35 4.08 1n4cA12 LEU 55 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.65 1n4cA12 LEU 55 HB3 -0.03 0.05 0.10 -0.04 1.64 1.72 1n4cA12 LEU 55 HG -0.05 -0.03 0.08 -0.04 1.64 1.60 1n4cA12 LEU 55 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 1n4cA12 LEU 55 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.84 1n4cA12 SER 56 H -0.08 0.67 -0.78 -0.55 8.46 7.72 1n4cA12 SER 56 HA -0.12 0.05 0.24 -0.75 4.49 3.91 1n4cA12 SER 56 HB2 -0.14 0.03 -0.04 -0.04 3.95 3.76 1n4cA12 SER 56 HB3 -0.12 -0.05 0.00 -0.04 3.93 3.72 1n4cA12 GLY 57 H -0.02 0.10 -0.27 -0.55 8.43 7.70 1n4cA12 GLY 57 HA2 0.06 0.06 0.35 -0.51 4.01 3.96 1n4cA12 GLY 57 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 1n4cA12 GLN 58 H 0.05 0.77 0.18 -0.55 8.47 8.92 1n4cA12 GLN 58 HA 0.02 0.02 0.57 -0.75 4.36 4.23 1n4cA12 GLN 58 HB2 -0.00 0.06 -0.32 -0.04 2.15 1.84 1n4cA12 GLN 58 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1n4cA12 GLN 58 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 1n4cA12 GLN 58 HG3 0.01 -0.02 0.08 -0.04 2.39 2.41 1n4cA12 GLN 58 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 1n4cA12 GLN 58 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1n4cA12 GLY 59 H 0.06 0.07 0.03 -0.55 8.43 8.04 1n4cA12 GLY 59 HA2 0.05 -0.05 0.35 -0.51 4.01 3.85 1n4cA12 GLY 59 HA3 0.06 0.15 0.72 -0.51 4.01 4.44 1n4cA12 PHE 60 H 0.11 0.11 0.08 -0.55 8.34 8.09 1n4cA12 PHE 60 HA 0.01 0.00 0.52 -0.75 4.62 4.40 1n4cA12 PHE 60 HB2 0.00 0.20 -0.15 -0.04 3.15 3.16 1n4cA12 PHE 60 HB3 0.00 -0.03 -0.04 -0.04 3.06 2.96 1n4cA12 PHE 60 HD2 0.01 0.02 0.00 -0.04 7.28 7.27 1n4cA12 PHE 60 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.29 1n4cA12 PHE 60 HZ 0.00 0.11 -0.02 -0.04 7.32 7.37 1n4cA12 ASN 61 H -0.66 0.09 0.09 -0.55 8.53 7.50 1n4cA12 ASN 61 HA -0.17 0.03 0.32 -0.75 4.76 4.18 1n4cA12 ASN 61 HB2 -0.26 0.00 0.10 -0.04 2.88 2.69 1n4cA12 ASN 61 HB3 -0.53 0.04 -0.01 -0.04 2.79 2.25 1n4cA12 ASN 61 HD21 -0.10 0.01 0.04 -0.04 7.03 6.94 1n4cA12 ASN 61 HD22 -0.08 0.06 0.02 -0.04 7.74 7.70 1n4cA12 ALA 62 H -0.09 0.12 0.06 -0.55 8.40 7.95 1n4cA12 ALA 62 HA 0.09 0.19 0.81 -0.75 4.34 4.67 1n4cA12 ALA 62 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1n4cA12 HIS 63 H 0.14 0.32 -0.01 -0.55 8.41 8.32 1n4cA12 HIS 63 HA 0.01 0.07 0.57 -0.75 4.63 4.52 1n4cA12 HIS 63 HB2 -0.03 0.06 -0.20 -0.04 3.26 3.05 1n4cA12 HIS 63 HB3 -0.02 0.01 -0.17 -0.04 3.20 2.98 1n4cA12 HIS 63 HD2 -0.01 -0.03 -0.11 -0.04 6.97 6.78 1n4cA12 HIS 63 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 1n4cA12 LYS 64 H 0.38 0.13 0.06 -0.55 8.42 8.44 1n4cA12 LYS 64 HA -0.02 -0.02 0.32 -0.75 4.32 3.85 1n4cA12 LYS 64 HB2 0.05 -0.01 0.15 -0.04 1.87 2.02 1n4cA12 LYS 64 HB3 -0.13 0.02 0.19 -0.04 1.79 1.83 1n4cA12 LYS 64 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.27 1n4cA12 LYS 64 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.42 1n4cA12 LYS 64 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1n4cA12 LYS 64 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1n4cA12 LYS 64 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1n4cA12 LYS 64 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1n4cA12 ASP 65 H -0.02 0.12 0.18 -0.55 8.40 8.13 1n4cA12 ASP 65 HA -0.07 -0.03 0.47 -0.75 4.63 4.24 1n4cA12 ASP 65 HB2 -0.22 0.07 -0.25 -0.04 2.71 2.27 1n4cA12 ASP 65 HB3 0.03 -0.00 0.01 -0.04 2.70 2.69 1n4cA12 LYS 66 H -0.02 0.05 0.03 -0.55 8.42 7.93 1n4cA12 LYS 66 HA -0.02 0.03 0.33 -0.75 4.32 3.92 1n4cA12 LYS 66 HB2 -0.01 -0.14 0.21 -0.04 1.87 1.88 1n4cA12 LYS 66 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.85 1n4cA12 LYS 66 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1n4cA12 LYS 66 HG3 -0.00 0.21 -0.24 -0.04 1.46 1.38 1n4cA12 LYS 66 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1n4cA12 LYS 66 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1n4cA12 LYS 66 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1n4cA12 LYS 66 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1n4cA12 LYS 67 H -0.03 0.02 0.12 -0.55 8.42 7.98 1n4cA12 LYS 67 HA -0.06 0.03 0.40 -0.75 4.32 3.94 1n4cA12 LYS 67 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1n4cA12 LYS 67 HB3 -0.02 0.04 0.04 -0.04 1.79 1.80 1n4cA12 LYS 67 HG2 -0.06 0.03 0.08 -0.04 1.46 1.47 1n4cA12 LYS 67 HG3 -0.02 -0.06 0.14 -0.04 1.46 1.47 1n4cA12 LYS 67 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1n4cA12 LYS 67 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1n4cA12 LYS 67 HE2 -0.02 0.00 0.02 -0.04 2.99 2.94 1n4cA12 LYS 67 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 1n4cA12 GLY 68 H 0.02 0.20 0.27 -0.55 8.43 8.38 1n4cA12 GLY 68 HA2 0.02 0.05 0.58 -0.51 4.01 4.15 1n4cA12 GLY 68 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 1n4cA12 PRO 69 HA 0.03 0.09 0.39 -0.51 4.44 4.45 1n4cA12 PRO 69 HB2 0.03 -0.12 0.06 -0.04 2.28 2.22 1n4cA12 PRO 69 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 1n4cA12 PRO 69 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1n4cA12 PRO 69 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1n4cA12 PRO 69 HD2 0.03 0.14 0.20 -0.04 3.68 4.00 1n4cA12 PRO 69 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1n4cA12 ARG 70 H 0.04 0.12 0.04 -0.55 8.46 8.11 1n4cA12 ARG 70 HA 0.05 0.19 0.71 -0.75 4.34 4.53 1n4cA12 ARG 70 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 1n4cA12 ARG 70 HB3 0.05 -0.03 0.20 -0.04 1.80 1.98 1n4cA12 ARG 70 HG2 0.13 0.28 -0.36 -0.04 1.67 1.68 1n4cA12 ARG 70 HG3 0.14 0.00 -0.03 -0.04 1.67 1.74 1n4cA12 ARG 70 HD2 0.05 -0.01 0.05 -0.04 3.22 3.26 1n4cA12 ARG 70 HD3 0.17 0.02 0.01 -0.04 3.22 3.37 1n4cA12 THR 71 H 0.03 0.22 -0.01 -0.55 8.28 7.97 1n4cA12 THR 71 HA 0.03 0.25 0.90 -0.75 4.39 4.81 1n4cA12 THR 71 HB 0.03 -0.00 0.07 -0.04 4.32 4.38 1n4cA12 THR 71 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 1n4cA12 ILE 72 H 0.02 0.28 0.14 -0.55 8.25 8.14 1n4cA12 ILE 72 HA 0.02 0.07 0.37 -0.75 4.18 3.89 1n4cA12 ILE 72 HB 0.02 0.04 0.16 -0.04 1.89 2.06 1n4cA12 ILE 72 HG12 0.01 -0.05 0.12 -0.04 1.49 1.53 1n4cA12 ILE 72 HG13 0.01 0.04 0.05 -0.04 1.21 1.26 1n4cA12 ILE 72 HG23 0.02 0.01 -0.08 -0.04 0.93 0.83 1n4cA12 ILE 72 HD13 0.01 0.02 0.03 -0.04 0.88 0.90 1n4cA12 ALA 73 H 0.03 -0.07 -1.16 -0.55 8.40 6.65 1n4cA12 ALA 73 HA 0.03 0.11 0.46 -0.75 4.34 4.19 1n4cA12 ALA 73 HB3 0.03 0.02 -0.01 -0.04 1.41 1.42 1n4cA12 GLU 74 H 0.03 0.55 -0.05 -0.55 8.60 8.58 1n4cA12 GLU 74 HA 0.02 0.14 0.52 -0.75 4.29 4.21 1n4cA12 GLU 74 HB2 0.03 -0.06 0.06 -0.04 2.09 2.07 1n4cA12 GLU 74 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 1n4cA12 GLU 74 HG2 0.02 0.01 0.09 -0.04 2.34 2.41 1n4cA12 GLU 74 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1n4cA12 MET 75 H 0.02 0.13 -0.34 -0.55 8.47 7.73 1n4cA12 MET 75 HA 0.03 0.15 0.48 -0.75 4.52 4.43 1n4cA12 MET 75 HB2 0.02 0.03 0.05 -0.04 2.15 2.21 1n4cA12 MET 75 HB3 0.02 0.06 0.17 -0.04 2.03 2.23 1n4cA12 MET 75 HG2 0.01 -0.01 -0.18 -0.04 2.63 2.41 1n4cA12 MET 75 HG3 0.02 0.01 -0.08 -0.04 2.56 2.46 1n4cA12 MET 75 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1n4cA12 ARG 76 H 0.02 0.32 0.01 -0.55 8.46 8.25 1n4cA12 ARG 76 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1n4cA12 ARG 76 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 1n4cA12 ARG 76 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1n4cA12 ARG 76 HG2 0.02 0.10 -0.14 -0.04 1.67 1.60 1n4cA12 ARG 76 HG3 0.02 -0.06 -0.24 -0.04 1.67 1.34 1n4cA12 ARG 76 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1n4cA12 ARG 76 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 1n4cA12 LYS 77 H 0.02 0.07 -1.52 -0.55 8.42 6.44 1n4cA12 LYS 77 HA 0.02 0.00 0.24 -0.75 4.32 3.83 1n4cA12 LYS 77 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1n4cA12 LYS 77 HB3 0.02 0.23 0.01 -0.04 1.79 2.01 1n4cA12 LYS 77 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.30 1n4cA12 LYS 77 HG3 0.02 -0.05 0.09 -0.04 1.46 1.47 1n4cA12 LYS 77 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1n4cA12 LYS 77 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1n4cA12 LYS 77 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1n4cA12 LYS 77 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.95 1n4cA12 GLU 78 H 0.02 0.27 -0.80 -0.55 8.60 7.54 1n4cA12 GLU 78 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1n4cA12 GLU 78 HB2 0.02 0.09 0.09 -0.04 2.09 2.24 1n4cA12 GLU 78 HB3 0.01 -0.09 0.13 -0.04 1.99 2.00 1n4cA12 GLU 78 HG2 0.01 -0.02 -0.25 -0.04 2.34 2.04 1n4cA12 GLU 78 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1n4cA12 GLU 79 H 0.01 0.17 0.05 -0.55 8.60 8.29 1n4cA12 GLU 79 HA 0.01 0.02 0.33 -0.75 4.29 3.90 1n4cA12 GLU 79 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1n4cA12 GLU 79 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 1n4cA12 GLU 79 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 1n4cA12 GLU 79 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 1n4cA12 MET 80 H 0.02 0.26 -0.89 -0.55 8.47 7.31 1n4cA12 MET 80 HA 0.02 0.01 0.39 -0.75 4.52 4.19 1n4cA12 MET 80 HB2 0.02 0.24 0.05 -0.04 2.15 2.42 1n4cA12 MET 80 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 1n4cA12 MET 80 HG2 0.02 -0.03 -0.05 -0.04 2.63 2.52 1n4cA12 MET 80 HG3 0.02 -0.02 -0.13 -0.04 2.56 2.39 1n4cA12 MET 80 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.97 1n4cA12 ALA 81 H 0.02 0.63 -0.06 -0.55 8.40 8.44 1n4cA12 ALA 81 HA 0.02 0.06 0.63 -0.75 4.34 4.30 1n4cA12 ALA 81 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1n4cA12 LYS 82 H 0.02 0.34 -0.51 -0.55 8.42 7.71 1n4cA12 LYS 82 HA 0.02 0.10 0.59 -0.75 4.32 4.28 1n4cA12 LYS 82 HB2 0.01 0.10 0.07 -0.04 1.87 2.01 1n4cA12 LYS 82 HB3 0.01 -0.04 0.15 -0.04 1.79 1.87 1n4cA12 LYS 82 HG2 0.01 0.15 -0.24 -0.04 1.46 1.34 1n4cA12 LYS 82 HG3 0.01 -0.09 -0.17 -0.04 1.46 1.17 1n4cA12 LYS 82 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1n4cA12 LYS 82 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 1n4cA12 LYS 82 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1n4cA12 LYS 82 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.83 1n4cA12 GLU 83 H 0.03 0.19 -0.77 -0.55 8.60 7.50 1n4cA12 GLU 83 HA 0.03 0.14 0.57 -0.75 4.29 4.28 1n4cA12 GLU 83 HB2 0.03 0.08 -0.22 -0.04 2.09 1.93 1n4cA12 GLU 83 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 1n4cA12 GLU 83 HG2 0.07 -0.15 0.19 -0.04 2.34 2.41 1n4cA12 GLU 83 HG3 0.04 0.06 0.12 -0.04 2.34 2.51 1n4cA12 MET 84 H 0.03 0.26 -0.16 -0.55 8.47 8.05 1n4cA12 MET 84 HA 0.04 0.08 0.37 -0.75 4.52 4.26 1n4cA12 MET 84 HB2 0.03 0.09 0.13 -0.04 2.15 2.35 1n4cA12 MET 84 HB3 0.03 -0.01 0.15 -0.04 2.03 2.16 1n4cA12 MET 84 HG2 0.03 0.00 0.04 -0.04 2.63 2.65 1n4cA12 MET 84 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.45 1n4cA12 MET 84 HE3 0.02 0.01 0.01 -0.04 2.10 2.10 1n4cA12 ASP 85 H 0.08 0.99 0.17 -0.55 8.40 9.08 1n4cA12 ASP 85 HA 0.05 0.14 0.37 -0.75 4.63 4.44 1n4cA12 ASP 85 HB2 0.08 0.09 0.13 -0.04 2.71 2.97 1n4cA12 ASP 85 HB3 0.15 -0.03 0.23 -0.04 2.70 3.01 1n4cA12 PRO 86 HA 0.04 0.10 0.36 -0.51 4.44 4.43 1n4cA12 PRO 86 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1n4cA12 PRO 86 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1n4cA12 PRO 86 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1n4cA12 PRO 86 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 1n4cA12 PRO 86 HD2 0.04 0.06 0.24 -0.04 3.68 3.99 1n4cA12 PRO 86 HD3 0.04 0.23 0.24 -0.04 3.65 4.11 1n4cA12 GLU 87 H 0.11 -0.03 -0.84 -0.55 8.60 7.29 1n4cA12 GLU 87 HA 0.10 0.19 0.73 -0.75 4.29 4.56 1n4cA12 GLU 87 HB2 0.21 -0.04 0.02 -0.04 2.09 2.25 1n4cA12 GLU 87 HB3 0.24 0.08 0.02 -0.04 1.99 2.29 1n4cA12 GLU 87 HG2 0.07 -0.09 -0.13 -0.04 2.34 2.15 1n4cA12 GLU 87 HG3 0.06 0.00 -0.01 -0.04 2.34 2.35 1n4cA12 LYS 88 H 0.16 0.43 0.09 -0.55 8.42 8.55 1n4cA12 LYS 88 HA -0.12 0.07 0.53 -0.75 4.32 4.05 1n4cA12 LYS 88 HB2 0.17 -0.05 0.24 -0.04 1.87 2.19 1n4cA12 LYS 88 HB3 0.06 0.01 0.15 -0.04 1.79 1.96 1n4cA12 LYS 88 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 1n4cA12 LYS 88 HG3 -0.16 -0.06 0.09 -0.04 1.46 1.29 1n4cA12 LYS 88 HD2 0.08 0.02 0.14 -0.04 1.69 1.89 1n4cA12 LYS 88 HD3 0.03 0.02 -0.13 -0.04 1.68 1.56 1n4cA12 LYS 88 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1n4cA12 LYS 88 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.83 1n4cA12 LEU 89 H 0.06 0.44 -0.30 -0.55 8.37 8.01 1n4cA12 LEU 89 HA 0.03 0.04 0.34 -0.75 4.35 4.00 1n4cA12 LEU 89 HB2 0.03 0.04 -0.04 -0.04 1.64 1.64 1n4cA12 LEU 89 HB3 0.04 0.11 -0.03 -0.04 1.64 1.71 1n4cA12 LEU 89 HG 0.03 0.01 -0.29 -0.04 1.64 1.36 1n4cA12 LEU 89 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1n4cA12 LEU 89 HD23 0.03 0.01 -0.03 -0.04 0.89 0.85 1n4cA12 LYS 90 H 0.05 0.20 -0.51 -0.55 8.42 7.60 1n4cA12 LYS 90 HA 0.05 0.02 0.34 -0.75 4.32 3.97 1n4cA12 LYS 90 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 1n4cA12 LYS 90 HB3 0.02 0.15 0.09 -0.04 1.79 2.01 1n4cA12 LYS 90 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 1n4cA12 LYS 90 HG3 0.02 -0.06 0.07 -0.04 1.46 1.45 1n4cA12 LYS 90 HD2 0.00 -0.07 0.07 -0.04 1.69 1.65 1n4cA12 LYS 90 HD3 -0.04 0.08 0.12 -0.04 1.68 1.80 1n4cA12 LYS 90 HE2 -0.05 0.03 0.08 -0.04 2.99 3.00 1n4cA12 LYS 90 HE3 -0.01 -0.12 0.04 -0.04 2.99 2.87 1n4cA12 ILE 91 H 0.00 0.29 -0.38 -0.55 8.25 7.61 1n4cA12 ILE 91 HA 0.16 0.05 0.43 -0.75 4.18 4.07 1n4cA12 ILE 91 HB -0.02 0.09 0.14 -0.04 1.89 2.05 1n4cA12 ILE 91 HG12 -0.15 0.06 0.09 -0.04 1.49 1.44 1n4cA12 ILE 91 HG13 -0.17 0.10 0.20 -0.04 1.21 1.30 1n4cA12 ILE 91 HG23 0.16 -0.03 -0.05 -0.04 0.93 0.97 1n4cA12 ILE 91 HD13 -0.66 -0.02 0.05 -0.04 0.88 0.20 1n4cA12 LEU 92 H 0.05 0.40 -0.12 -0.55 8.37 8.15 1n4cA12 LEU 92 HA 0.05 -0.04 0.33 -0.75 4.35 3.95 1n4cA12 LEU 92 HB2 0.04 0.14 0.04 -0.04 1.64 1.81 1n4cA12 LEU 92 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 1n4cA12 LEU 92 HG 0.02 0.18 0.15 -0.04 1.64 1.95 1n4cA12 LEU 92 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1n4cA12 LEU 92 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 1n4cA12 GLU 93 H 0.09 0.35 -0.69 -0.55 8.60 7.80 1n4cA12 GLU 93 HA 0.04 0.04 0.51 -0.75 4.29 4.13 1n4cA12 GLU 93 HB2 0.09 0.21 0.09 -0.04 2.09 2.44 1n4cA12 GLU 93 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 1n4cA12 GLU 93 HG2 0.04 0.04 -0.05 -0.04 2.34 2.33 1n4cA12 GLU 93 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.28 1n4cA12 TRP 94 H 0.26 0.42 -0.05 -0.55 7.97 8.06 1n4cA12 TRP 94 HA -0.02 0.05 0.45 -0.75 4.62 4.35 1n4cA12 TRP 94 HB2 -0.04 0.05 0.07 -0.04 3.23 3.27 1n4cA12 TRP 94 HB3 -0.04 0.08 0.24 -0.04 3.23 3.47 1n4cA12 TRP 94 HD1 -0.03 -0.00 -0.02 -0.04 7.22 7.13 1n4cA12 TRP 94 HE1 -0.01 -0.05 -0.23 -0.04 10.20 9.87 1n4cA12 TRP 94 HE3 -0.04 0.03 -0.06 -0.04 7.59 7.47 1n4cA12 TRP 94 HZ2 -0.02 0.09 -0.05 -0.04 7.44 7.42 1n4cA12 TRP 94 HZ3 -0.02 -0.02 -0.08 -0.04 7.13 6.96 1n4cA12 TRP 94 HH2 -0.03 -0.03 -0.11 -0.04 7.19 6.99 1n4cA12 ILE 95 H 0.09 0.58 -0.10 -0.55 8.25 8.26 1n4cA12 ILE 95 HA -0.71 0.05 0.42 -0.75 4.18 3.19 1n4cA12 ILE 95 HB -0.10 0.01 -0.09 -0.04 1.89 1.67 1n4cA12 ILE 95 HG12 0.22 0.03 -0.03 -0.04 1.49 1.67 1n4cA12 ILE 95 HG13 0.05 0.10 0.06 -0.04 1.21 1.38 1n4cA12 ILE 95 HG23 -0.24 -0.01 -0.01 -0.04 0.93 0.63 1n4cA12 ILE 95 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 1n4cA12 GLU 96 H -0.06 0.40 -0.21 -0.55 8.60 8.18 1n4cA12 GLU 96 HA -0.07 -0.01 0.37 -0.75 4.29 3.82 1n4cA12 GLU 96 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 1n4cA12 GLU 96 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1n4cA12 GLU 96 HG2 -0.01 0.15 0.02 -0.04 2.34 2.46 1n4cA12 GLU 96 HG3 -0.01 -0.03 -0.26 -0.04 2.34 2.00 1n4cA12 GLY 97 H -0.14 0.12 -1.15 -0.55 8.43 6.72 1n4cA12 GLY 97 HA2 -0.04 0.05 0.48 -0.51 4.01 3.99 1n4cA12 GLY 97 HA3 -0.07 0.07 0.22 -0.51 4.01 3.72 1n4cA12 LYS 98 H -0.23 0.31 -0.25 -0.55 8.42 7.69 1n4cA12 LYS 98 HA -0.08 0.10 0.37 -0.75 4.32 3.95 1n4cA12 LYS 98 HB2 -0.06 -0.16 0.09 -0.04 1.87 1.69 1n4cA12 LYS 98 HB3 -0.05 0.23 0.01 -0.04 1.79 1.94 1n4cA12 LYS 98 HG2 -0.14 0.01 -0.35 -0.04 1.46 0.95 1n4cA12 LYS 98 HG3 -0.17 -0.07 0.02 -0.04 1.46 1.20 1n4cA12 LYS 98 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.53 1n4cA12 LYS 98 HD3 -0.00 0.08 -0.10 -0.04 1.68 1.61 1n4cA12 LYS 98 HE2 0.04 -0.05 -0.19 -0.04 2.99 2.75 1n4cA12 LYS 98 HE3 0.07 0.00 -0.09 -0.04 2.99 2.93 1n4cA12 GLU 99 H -0.13 0.29 0.01 -0.55 8.60 8.23 1n4cA12 GLU 99 HA -0.22 0.07 0.50 -0.75 4.29 3.89 1n4cA12 GLU 99 HB2 -0.09 -0.06 0.20 -0.04 2.09 2.10 1n4cA12 GLU 99 HB3 -0.15 0.10 0.10 -0.04 1.99 2.00 1n4cA12 GLU 99 HG2 -0.06 -0.02 -0.17 -0.04 2.34 2.05 1n4cA12 GLU 99 HG3 -0.06 -0.02 -0.02 -0.04 2.34 2.20 1n4cA12 ARG 100 H -0.08 0.17 -1.29 -0.55 8.46 6.71 1n4cA12 ARG 100 HA -0.01 0.13 0.69 -0.75 4.34 4.40 1n4cA12 ARG 100 HB2 -0.03 0.01 -0.24 -0.04 1.90 1.59 1n4cA12 ARG 100 HB3 -0.02 0.03 -0.02 -0.04 1.80 1.75 1n4cA12 ARG 100 HG2 0.00 -0.03 0.13 -0.04 1.67 1.73 1n4cA12 ARG 100 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1n4cA12 ARG 100 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 1n4cA12 ARG 100 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 1n4cA12 ASN 101 H -0.05 0.33 -0.12 -0.55 8.53 8.15 1n4cA12 ASN 101 HA 0.05 0.24 0.80 -0.75 4.76 5.09 1n4cA12 ASN 101 HB2 -0.00 0.09 -0.10 -0.04 2.88 2.82 1n4cA12 ASN 101 HB3 -0.01 0.05 0.20 -0.04 2.79 2.98 1n4cA12 ASN 101 HD21 0.03 0.08 0.02 -0.04 7.03 7.11 1n4cA12 ASN 101 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 1n4cA12 ILE 102 H 0.04 0.26 -0.17 -0.55 8.25 7.83 1n4cA12 ILE 102 HA 0.04 0.07 0.32 -0.75 4.18 3.85 1n4cA12 ILE 102 HB 0.03 0.01 -0.10 -0.04 1.89 1.79 1n4cA12 ILE 102 HG12 0.14 -0.01 0.05 -0.04 1.49 1.63 1n4cA12 ILE 102 HG13 0.27 -0.01 -0.04 -0.04 1.21 1.39 1n4cA12 ILE 102 HG23 -0.45 -0.01 -0.19 -0.04 0.93 0.24 1n4cA12 ILE 102 HD13 0.24 0.01 0.07 -0.04 0.88 1.15 1n4cA12 ARG 103 H -0.14 0.09 -0.42 -0.55 8.46 7.43 1n4cA12 ARG 103 HA -0.05 0.06 0.36 -0.75 4.34 3.95 1n4cA12 ARG 103 HB2 0.04 0.07 0.01 -0.04 1.90 1.99 1n4cA12 ARG 103 HB3 -0.13 -0.00 0.04 -0.04 1.80 1.66 1n4cA12 ARG 103 HG2 0.08 -0.11 -0.01 -0.04 1.67 1.58 1n4cA12 ARG 103 HG3 0.10 0.06 -0.16 -0.04 1.67 1.63 1n4cA12 ARG 103 HD2 0.25 0.07 -0.04 -0.04 3.22 3.45 1n4cA12 ARG 103 HD3 0.30 0.01 -0.01 -0.04 3.22 3.48 1n4cA12 ALA 104 H 0.05 0.24 -0.21 -0.55 8.40 7.94 1n4cA12 ALA 104 HA 0.12 0.10 0.51 -0.75 4.34 4.32 1n4cA12 ALA 104 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1n4cA12 LEU 105 H 0.07 0.58 -0.02 -0.55 8.37 8.46 1n4cA12 LEU 105 HA 0.38 0.07 0.25 -0.75 4.35 4.30 1n4cA12 LEU 105 HB2 0.11 -0.00 0.06 -0.04 1.64 1.76 1n4cA12 LEU 105 HB3 0.28 -0.00 -0.11 -0.04 1.64 1.76 1n4cA12 LEU 105 HG -0.15 0.04 -0.05 -0.04 1.64 1.44 1n4cA12 LEU 105 HD13 -0.12 -0.05 -0.15 -0.04 0.93 0.58 1n4cA12 LEU 105 HD23 -1.12 0.01 -0.11 -0.04 0.89 -0.37 1n4cA12 LEU 106 H 0.17 0.53 -0.28 -0.55 8.37 8.24 1n4cA12 LEU 106 HA 0.11 0.04 0.47 -0.75 4.35 4.22 1n4cA12 LEU 106 HB2 0.14 -0.06 0.04 -0.04 1.64 1.72 1n4cA12 LEU 106 HB3 0.16 0.04 0.07 -0.04 1.64 1.87 1n4cA12 LEU 106 HG 0.16 0.20 -0.08 -0.04 1.64 1.88 1n4cA12 LEU 106 HD13 0.25 -0.04 -0.19 -0.04 0.93 0.91 1n4cA12 LEU 106 HD23 0.13 0.00 -0.04 -0.04 0.89 0.95 1n4cA12 SER 107 H 0.20 0.26 -0.57 -0.55 8.46 7.81 1n4cA12 SER 107 HA 0.28 0.01 0.75 -0.75 4.49 4.77 1n4cA12 SER 107 HB2 0.15 -0.01 0.12 -0.04 3.95 4.18 1n4cA12 SER 107 HB3 0.13 0.06 0.14 -0.04 3.93 4.21 1n4cA12 THR 108 H 0.29 0.28 -0.45 -0.55 8.28 7.84 1n4cA12 THR 108 HA 0.34 0.10 0.76 -0.75 4.39 4.84 1n4cA12 THR 108 HB 0.32 -0.06 0.10 -0.04 4.32 4.64 1n4cA12 THR 108 HG23 0.21 -0.02 -0.22 -0.04 1.22 1.14 1n4cA12 MET 109 H 0.12 0.17 -0.10 -0.55 8.47 8.12 1n4cA12 MET 109 HA -0.95 0.11 0.45 -0.75 4.52 3.38 1n4cA12 MET 109 HB2 -0.17 0.23 0.15 -0.04 2.15 2.32 1n4cA12 MET 109 HB3 -0.54 -0.02 -0.05 -0.04 2.03 1.38 1n4cA12 MET 109 HG2 -0.82 -0.03 0.01 -0.04 2.63 1.75 1n4cA12 MET 109 HG3 -0.54 0.00 -0.03 -0.04 2.56 1.95 1n4cA12 MET 109 HE3 -0.50 0.02 -0.04 -0.04 2.10 1.54 1n4cA12 HIS 110 H 0.21 0.12 -0.33 -0.55 8.41 7.87 1n4cA12 HIS 110 HA -0.34 0.05 0.32 -0.75 4.63 3.91 1n4cA12 HIS 110 HB2 0.11 0.05 0.00 -0.04 3.26 3.39 1n4cA12 HIS 110 HB3 0.35 -0.01 -0.01 -0.04 3.20 3.49 1n4cA12 HIS 110 HD2 0.03 0.01 -0.16 -0.04 6.97 6.81 1n4cA12 HIS 110 HE1 0.09 0.15 0.06 -0.04 7.75 8.00 1n4cA12 THR 111 H -0.74 0.22 -0.62 -0.55 8.28 6.58 1n4cA12 THR 111 HA -0.30 0.07 0.44 -0.75 4.39 3.85 1n4cA12 THR 111 HB -0.20 -0.00 0.09 -0.04 4.32 4.16 1n4cA12 THR 111 HG23 -0.32 -0.02 -0.01 -0.04 1.22 0.82 1n4cA12 VAL 112 H -0.43 0.40 -0.74 -0.55 8.24 6.92 1n4cA12 VAL 112 HA -0.16 0.13 0.62 -0.75 4.13 3.97 1n4cA12 VAL 112 HB -0.29 -0.09 0.14 -0.04 2.12 1.83 1n4cA12 VAL 112 HG13 -0.25 0.02 -0.25 -0.04 0.97 0.45 1n4cA12 VAL 112 HG23 -1.12 -0.02 -0.05 -0.04 0.95 -0.27 1n4cA12 LEU 113 H -0.27 0.22 -0.04 -0.55 8.37 7.73 1n4cA12 LEU 113 HA -0.29 0.11 0.66 -0.75 4.35 4.08 1n4cA12 LEU 113 HB2 -0.44 0.08 0.07 -0.04 1.64 1.31 1n4cA12 LEU 113 HB3 -1.02 -0.08 0.14 -0.04 1.64 0.64 1n4cA12 LEU 113 HG -0.53 0.18 -0.13 -0.04 1.64 1.12 1n4cA12 LEU 113 HD13 -0.66 -0.01 -0.04 -0.04 0.93 0.17 1n4cA12 LEU 113 HD23 -0.79 -0.01 -0.07 -0.04 0.89 -0.02 1n4cA12 TRP 114 H -0.90 0.09 0.13 -0.55 7.97 6.75 1n4cA12 TRP 114 HA -0.17 0.12 0.61 -0.75 4.62 4.42 1n4cA12 TRP 114 HB2 -0.28 0.04 -0.02 -0.04 3.23 2.93 1n4cA12 TRP 114 HB3 -0.37 -0.00 0.05 -0.04 3.23 2.87 1n4cA12 TRP 114 HD1 -0.44 0.08 -0.36 -0.04 7.22 6.47 1n4cA12 TRP 114 HE1 -0.55 0.01 -0.03 -0.04 10.20 9.60 1n4cA12 TRP 114 HE3 -0.00 -0.02 0.04 -0.04 7.59 7.57 1n4cA12 TRP 114 HZ2 -0.17 0.09 0.06 -0.04 7.44 7.38 1n4cA12 TRP 114 HZ3 0.05 -0.01 -0.07 -0.04 7.13 7.05 1n4cA12 TRP 114 HH2 -0.00 0.19 -0.01 -0.04 7.19 7.32 1n4cA12 ALA 115 H 0.06 0.11 0.12 -0.55 8.40 8.14 1n4cA12 ALA 115 HA -0.05 0.07 0.41 -0.75 4.34 4.01 1n4cA12 ALA 115 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1n4cA12 GLY 116 H -0.07 0.23 0.13 -0.55 8.43 8.18 1n4cA12 GLY 116 HA2 0.03 -0.00 0.30 -0.51 4.01 3.84 1n4cA12 GLY 116 HA3 0.12 0.12 0.57 -0.51 4.01 4.31 1n4cA12 GLU 117 H -0.29 0.33 0.04 -0.55 8.60 8.14 1n4cA12 GLU 117 HA -0.03 -0.01 0.47 -0.75 4.29 3.97 1n4cA12 GLU 117 HB2 -0.62 0.06 0.16 -0.04 2.09 1.66 1n4cA12 GLU 117 HB3 -0.61 0.08 0.23 -0.04 1.99 1.65 1n4cA12 GLU 117 HG2 -0.32 0.07 0.04 -0.04 2.34 2.09 1n4cA12 GLU 117 HG3 -0.08 -0.03 -0.15 -0.04 2.34 2.04 1n4cA12 THR 118 H 0.00 0.14 0.30 -0.55 8.28 8.17 1n4cA12 THR 118 HA -0.01 0.22 0.81 -0.75 4.39 4.65 1n4cA12 THR 118 HB -0.00 -0.01 0.18 -0.04 4.32 4.44 1n4cA12 THR 118 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.03 1n4cA12 LYS 119 H 0.03 -0.04 0.03 -0.55 8.42 7.89 1n4cA12 LYS 119 HA 0.00 0.22 0.76 -0.75 4.32 4.55 1n4cA12 LYS 119 HB2 0.07 -0.04 0.07 -0.04 1.87 1.92 1n4cA12 LYS 119 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 1n4cA12 LYS 119 HG2 0.02 0.06 -0.01 -0.04 1.46 1.48 1n4cA12 LYS 119 HG3 0.03 -0.09 -0.10 -0.04 1.46 1.26 1n4cA12 LYS 119 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.71 1n4cA12 LYS 119 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1n4cA12 LYS 119 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1n4cA12 LYS 119 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 1n4cA12 TRP 120 H 0.16 -0.08 -0.09 -0.55 7.97 7.41 1n4cA12 TRP 120 HA -0.08 0.00 0.33 -0.75 4.62 4.13 1n4cA12 TRP 120 HB2 -0.16 -0.02 0.03 -0.04 3.23 3.04 1n4cA12 TRP 120 HB3 -0.14 0.04 0.01 -0.04 3.23 3.10 1n4cA12 TRP 120 HD1 -0.08 0.01 -0.18 -0.04 7.22 6.93 1n4cA12 TRP 120 HE1 -0.09 -0.10 -0.13 -0.04 10.20 9.84 1n4cA12 TRP 120 HE3 -0.07 -0.02 -0.08 -0.04 7.59 7.38 1n4cA12 TRP 120 HZ2 -0.03 0.16 0.05 -0.04 7.44 7.58 1n4cA12 TRP 120 HZ3 -0.06 -0.07 -0.23 -0.04 7.13 6.74 1n4cA12 TRP 120 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.07 1n4cA12 LYS 121 H -1.02 0.10 0.09 -0.55 8.42 7.03 1n4cA12 LYS 121 HA -0.39 0.19 0.77 -0.75 4.32 4.14 1n4cA12 LYS 121 HB2 -0.31 0.06 0.04 -0.04 1.87 1.62 1n4cA12 LYS 121 HB3 -0.51 -0.07 0.20 -0.04 1.79 1.37 1n4cA12 LYS 121 HG2 -0.30 0.13 -0.12 -0.04 1.46 1.13 1n4cA12 LYS 121 HG3 -0.22 0.00 0.02 -0.04 1.46 1.22 1n4cA12 LYS 121 HD2 -0.22 -0.04 0.03 -0.04 1.69 1.42 1n4cA12 LYS 121 HD3 -0.16 -0.03 0.01 -0.04 1.68 1.45 1n4cA12 LYS 121 HE2 -0.15 0.03 0.01 -0.04 2.99 2.84 1n4cA12 LYS 121 HE3 -0.11 -0.04 0.01 -0.04 2.99 2.80 1n4cA12 PRO 122 HA -0.14 -0.05 0.26 -0.51 4.44 4.01 1n4cA12 PRO 122 HB2 -0.26 -0.01 -0.04 -0.04 2.28 1.93 1n4cA12 PRO 122 HB3 -0.53 0.04 0.00 -0.04 2.02 1.50 1n4cA12 PRO 122 HG2 -0.18 0.03 0.01 -0.04 2.03 1.85 1n4cA12 PRO 122 HG3 -0.18 -0.00 -0.01 -0.04 2.03 1.80 1n4cA12 PRO 122 HD2 -0.24 0.08 0.16 -0.04 3.68 3.64 1n4cA12 PRO 122 HD3 -0.22 0.32 -0.08 -0.04 3.65 3.62 1n4cA12 VAL 123 H 0.01 0.11 0.16 -0.55 8.24 7.98 1n4cA12 VAL 123 HA -0.14 0.12 0.75 -0.75 4.13 4.10 1n4cA12 VAL 123 HB 0.10 -0.04 0.13 -0.04 2.12 2.27 1n4cA12 VAL 123 HG13 0.01 0.00 -0.18 -0.04 0.97 0.76 1n4cA12 VAL 123 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1n4cA12 GLY 124 H -0.08 0.19 0.15 -0.55 8.43 8.15 1n4cA12 GLY 124 HA2 -0.03 0.10 0.43 -0.51 4.01 4.01 1n4cA12 GLY 124 HA3 -0.04 0.01 0.36 -0.51 4.01 3.83 1n4cA12 MET 125 H 0.02 0.22 0.21 -0.55 8.47 8.37 1n4cA12 MET 125 HA 0.04 0.12 0.25 -0.75 4.52 4.17 1n4cA12 MET 125 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 1n4cA12 MET 125 HB3 0.03 0.02 0.01 -0.04 2.03 2.05 1n4cA12 MET 125 HG2 0.08 0.03 0.05 -0.04 2.63 2.74 1n4cA12 MET 125 HG3 0.06 0.06 0.14 -0.04 2.56 2.78 1n4cA12 MET 125 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 1n4cA12 ALA 126 H -0.01 -0.03 -0.83 -0.55 8.40 6.98 1n4cA12 ALA 126 HA -0.05 0.12 0.49 -0.75 4.34 4.14 1n4cA12 ALA 126 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 1n4cA12 ASP 127 H -0.02 1.22 -0.16 -0.55 8.40 8.89 1n4cA12 ASP 127 HA -0.02 0.07 0.62 -0.75 4.63 4.54 1n4cA12 ASP 127 HB2 -0.03 0.12 0.13 -0.04 2.71 2.89 1n4cA12 ASP 127 HB3 -0.02 -0.01 0.22 -0.04 2.70 2.84 1n4cA12 LEU 128 H -0.03 0.26 -0.84 -0.55 8.37 7.21 1n4cA12 LEU 128 HA 0.03 0.04 0.48 -0.75 4.35 4.15 1n4cA12 LEU 128 HB2 0.06 -0.08 0.09 -0.04 1.64 1.66 1n4cA12 LEU 128 HB3 0.05 0.10 -0.18 -0.04 1.64 1.57 1n4cA12 LEU 128 HG 0.01 -0.04 -0.36 -0.04 1.64 1.22 1n4cA12 LEU 128 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 1n4cA12 LEU 128 HD23 0.07 -0.03 -0.15 -0.04 0.89 0.74 1n4cA12 VAL 129 H -0.04 0.20 -0.02 -0.55 8.24 7.83 1n4cA12 VAL 129 HA -0.31 0.18 0.55 -0.75 4.13 3.80 1n4cA12 VAL 129 HB -0.21 0.01 0.14 -0.04 2.12 2.02 1n4cA12 VAL 129 HG13 -0.12 0.05 0.08 -0.04 0.97 0.93 1n4cA12 VAL 129 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.77 1n4cA12 THR 130 H 0.03 0.06 -0.38 -0.55 8.28 7.45 1n4cA12 THR 130 HA 0.09 0.27 0.76 -0.75 4.39 4.76 1n4cA12 THR 130 HB 0.06 -0.00 0.04 -0.04 4.32 4.38 1n4cA12 THR 130 HG23 0.02 0.09 -0.18 -0.04 1.22 1.11 1n4cA12 PRO 131 HA 0.28 0.10 0.32 -0.51 4.44 4.63 1n4cA12 PRO 131 HB2 0.11 0.01 0.00 -0.04 2.28 2.36 1n4cA12 PRO 131 HB3 0.17 0.10 0.05 -0.04 2.02 2.30 1n4cA12 PRO 131 HG2 0.04 0.08 0.01 -0.04 2.03 2.12 1n4cA12 PRO 131 HG3 0.08 0.16 0.01 -0.04 2.03 2.25 1n4cA12 PRO 131 HD2 0.08 0.09 0.18 -0.04 3.68 3.99 1n4cA12 PRO 131 HD3 0.13 0.21 0.12 -0.04 3.65 4.06 1n4cA12 GLU 132 H 0.10 0.14 -0.35 -0.55 8.60 7.94 1n4cA12 GLU 132 HA 0.11 0.08 0.36 -0.75 4.29 4.09 1n4cA12 GLU 132 HB2 0.07 0.04 0.06 -0.04 2.09 2.22 1n4cA12 GLU 132 HB3 0.06 -0.04 0.03 -0.04 1.99 2.00 1n4cA12 GLU 132 HG2 0.05 0.03 -0.29 -0.04 2.34 2.09 1n4cA12 GLU 132 HG3 0.06 0.00 -0.01 -0.04 2.34 2.35 1n4cA12 GLN 133 H 0.07 0.16 -0.20 -0.55 8.47 7.96 1n4cA12 GLN 133 HA 0.05 0.05 0.41 -0.75 4.36 4.12 1n4cA12 GLN 133 HB2 0.05 -0.06 0.05 -0.04 2.15 2.15 1n4cA12 GLN 133 HB3 0.03 0.36 -0.00 -0.04 2.02 2.37 1n4cA12 GLN 133 HG2 0.02 0.02 -0.00 -0.04 2.40 2.40 1n4cA12 GLN 133 HG3 0.03 -0.08 0.01 -0.04 2.39 2.31 1n4cA12 GLN 133 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1n4cA12 GLN 133 HE22 -0.01 0.04 0.02 -0.04 7.69 7.69 1n4cA12 VAL 134 H 0.12 0.28 -0.33 -0.55 8.24 7.76 1n4cA12 VAL 134 HA 0.10 0.11 0.56 -0.75 4.13 4.15 1n4cA12 VAL 134 HB 0.16 0.01 0.13 -0.04 2.12 2.38 1n4cA12 VAL 134 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1n4cA12 VAL 134 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.92 1n4cA12 LYS 135 H 0.23 1.08 0.18 -0.55 8.42 9.35 1n4cA12 LYS 135 HA 0.33 0.00 0.40 -0.75 4.32 4.29 1n4cA12 LYS 135 HB2 0.44 -0.01 0.07 -0.04 1.87 2.33 1n4cA12 LYS 135 HB3 0.21 0.02 0.08 -0.04 1.79 2.06 1n4cA12 LYS 135 HG2 0.15 0.00 -0.20 -0.04 1.46 1.38 1n4cA12 LYS 135 HG3 0.23 -0.02 0.04 -0.04 1.46 1.66 1n4cA12 LYS 135 HD2 0.42 0.01 -0.04 -0.04 1.69 2.04 1n4cA12 LYS 135 HD3 0.21 -0.02 -0.06 -0.04 1.68 1.77 1n4cA12 LYS 135 HE2 0.12 -0.00 -0.06 -0.04 2.99 3.01 1n4cA12 LYS 135 HE3 0.18 0.00 -0.04 -0.04 2.99 3.09 1n4cA12 LYS 136 H 0.12 0.53 -0.30 -0.55 8.42 8.21 1n4cA12 LYS 136 HA 0.07 0.02 0.44 -0.75 4.32 4.09 1n4cA12 LYS 136 HB2 0.06 0.05 0.12 -0.04 1.87 2.07 1n4cA12 LYS 136 HB3 0.05 0.08 0.08 -0.04 1.79 1.97 1n4cA12 LYS 136 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 1n4cA12 LYS 136 HG3 0.04 -0.03 0.07 -0.04 1.46 1.49 1n4cA12 LYS 136 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1n4cA12 LYS 136 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1n4cA12 LYS 136 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1n4cA12 LYS 136 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1n4cA12 VAL 137 H 0.10 0.36 -0.29 -0.55 8.24 7.87 1n4cA12 VAL 137 HA 0.07 0.03 0.63 -0.75 4.13 4.11 1n4cA12 VAL 137 HB 0.13 0.09 0.13 -0.04 2.12 2.44 1n4cA12 VAL 137 HG13 0.18 -0.03 0.01 -0.04 0.97 1.08 1n4cA12 VAL 137 HG23 0.03 0.03 0.10 -0.04 0.95 1.08 1n4cA12 TYR 138 H 0.17 0.61 -0.08 -0.55 8.29 8.43 1n4cA12 TYR 138 HA -0.05 -0.02 0.31 -0.75 4.56 4.04 1n4cA12 TYR 138 HB2 -0.11 0.01 0.06 -0.04 3.06 2.98 1n4cA12 TYR 138 HB3 -0.31 0.14 0.08 -0.04 2.98 2.84 1n4cA12 TYR 138 HD2 -0.34 0.02 -0.12 -0.04 7.15 6.66 1n4cA12 TYR 138 HE2 -0.36 0.03 -0.26 -0.04 6.85 6.22 1n4cA12 ARG 139 H 0.03 0.25 -0.86 -0.55 8.46 7.32 1n4cA12 ARG 139 HA -0.18 0.05 0.44 -0.75 4.34 3.89 1n4cA12 ARG 139 HB2 0.02 0.14 0.10 -0.04 1.90 2.11 1n4cA12 ARG 139 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1n4cA12 ARG 139 HG2 0.01 -0.02 0.00 -0.04 1.67 1.63 1n4cA12 ARG 139 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1n4cA12 ARG 139 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1n4cA12 ARG 139 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1n4cA12 LYS 140 H 0.02 0.29 0.01 -0.55 8.42 8.19 1n4cA12 LYS 140 HA 0.06 0.03 0.48 -0.75 4.32 4.14 1n4cA12 LYS 140 HB2 0.16 0.06 0.19 -0.04 1.87 2.24 1n4cA12 LYS 140 HB3 0.16 -0.03 0.04 -0.04 1.79 1.92 1n4cA12 LYS 140 HG2 0.04 -0.02 0.05 -0.04 1.46 1.48 1n4cA12 LYS 140 HG3 0.03 0.05 0.14 -0.04 1.46 1.64 1n4cA12 LYS 140 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 1n4cA12 LYS 140 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1n4cA12 LYS 140 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.92 1n4cA12 LYS 140 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1n4cA12 ALA 141 H 0.11 0.69 -0.04 -0.55 8.40 8.61 1n4cA12 ALA 141 HA -0.16 -0.02 0.32 -0.75 4.34 3.73 1n4cA12 ALA 141 HB3 -0.10 0.03 0.02 -0.04 1.41 1.31 1n4cA12 VAL 142 H -0.27 0.33 -0.73 -0.55 8.24 7.03 1n4cA12 VAL 142 HA -0.30 0.02 0.40 -0.75 4.13 3.49 1n4cA12 VAL 142 HB -0.30 0.27 0.15 -0.04 2.12 2.19 1n4cA12 VAL 142 HG13 -0.18 -0.04 -0.08 -0.04 0.97 0.64 1n4cA12 VAL 142 HG23 -0.92 -0.01 0.02 -0.04 0.95 -0.00 1n4cA12 LEU 143 H -0.02 0.41 -0.21 -0.55 8.37 8.01 1n4cA12 LEU 143 HA 0.17 -0.02 0.48 -0.75 4.35 4.23 1n4cA12 LEU 143 HB2 0.09 0.13 0.18 -0.04 1.64 2.00 1n4cA12 LEU 143 HB3 0.10 -0.08 0.06 -0.04 1.64 1.68 1n4cA12 LEU 143 HG 0.04 0.30 0.14 -0.04 1.64 2.07 1n4cA12 LEU 143 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1n4cA12 LEU 143 HD23 0.12 -0.02 -0.00 -0.04 0.89 0.94 1n4cA12 VAL 144 H 0.03 0.43 -0.35 -0.55 8.24 7.80 1n4cA12 VAL 144 HA 0.12 -0.02 0.38 -0.75 4.13 3.86 1n4cA12 VAL 144 HB -0.20 0.24 0.06 -0.04 2.12 2.18 1n4cA12 VAL 144 HG13 -0.33 -0.03 -0.06 -0.04 0.97 0.51 1n4cA12 VAL 144 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 1n4cA12 VAL 145 H 0.11 0.30 -0.49 -0.55 8.24 7.61 1n4cA12 VAL 145 HA 0.42 0.15 0.69 -0.75 4.13 4.64 1n4cA12 VAL 145 HB 0.34 -0.09 0.16 -0.04 2.12 2.48 1n4cA12 VAL 145 HG13 0.29 -0.03 -0.19 -0.04 0.97 0.99 1n4cA12 VAL 145 HG23 0.09 0.07 -0.04 -0.04 0.95 1.04 1n4cA12 HIS 146 H 0.27 0.32 -0.40 -0.55 8.41 8.06 1n4cA12 HIS 146 HA 0.19 0.10 0.45 -0.75 4.63 4.61 1n4cA12 HIS 146 HB2 0.09 0.12 0.20 -0.04 3.26 3.64 1n4cA12 HIS 146 HB3 0.08 -0.12 0.10 -0.04 3.20 3.22 1n4cA12 HIS 146 HD2 0.06 0.03 -0.01 -0.04 6.97 7.00 1n4cA12 HIS 146 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1n4cA12 PRO 147 HA -0.01 0.09 0.27 -0.51 4.44 4.28 1n4cA12 PRO 147 HB2 0.07 -0.04 0.03 -0.04 2.28 2.31 1n4cA12 PRO 147 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 1n4cA12 PRO 147 HG2 -0.18 0.02 0.08 -0.04 2.03 1.91 1n4cA12 PRO 147 HG3 -0.28 0.06 0.10 -0.04 2.03 1.87 1n4cA12 PRO 147 HD2 -0.45 0.05 0.22 -0.04 3.68 3.46 1n4cA12 PRO 147 HD3 -0.22 0.29 0.27 -0.04 3.65 3.95 1n4cA12 ASP 148 H 0.34 0.10 -0.36 -0.55 8.40 7.93 1n4cA12 ASP 148 HA 0.01 0.01 0.32 -0.75 4.63 4.22 1n4cA12 ASP 148 HB2 -0.08 -0.02 0.07 -0.04 2.71 2.63 1n4cA12 ASP 148 HB3 -0.08 0.03 0.00 -0.04 2.70 2.61 1n4cA12 LYS 149 H 0.11 0.54 -0.29 -0.55 8.42 8.22 1n4cA12 LYS 149 HA 0.06 0.08 0.65 -0.75 4.32 4.35 1n4cA12 LYS 149 HB2 0.19 0.14 0.01 -0.04 1.87 2.18 1n4cA12 LYS 149 HB3 0.22 -0.04 0.11 -0.04 1.79 2.04 1n4cA12 LYS 149 HG2 0.07 -0.09 -0.11 -0.04 1.46 1.28 1n4cA12 LYS 149 HG3 0.13 0.04 0.01 -0.04 1.46 1.60 1n4cA12 LYS 149 HD2 0.11 0.01 0.06 -0.04 1.69 1.83 1n4cA12 LYS 149 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.67 1n4cA12 LYS 149 HE2 0.20 0.04 0.03 -0.04 2.99 3.22 1n4cA12 LYS 149 HE3 0.13 -0.03 0.02 -0.04 2.99 3.07 1n4cA12 ALA 150 H -0.00 0.73 -0.40 -0.55 8.40 8.18 1n4cA12 ALA 150 HA -0.50 0.09 0.70 -0.75 4.34 3.88 1n4cA12 ALA 150 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 1n4cA12 THR 151 H -0.14 0.28 -0.25 -0.55 8.28 7.62 1n4cA12 THR 151 HA -0.11 0.06 0.73 -0.75 4.39 4.31 1n4cA12 THR 151 HB -0.08 0.03 0.14 -0.04 4.32 4.37 1n4cA12 THR 151 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.04 1n4cA12 GLY 152 H -0.14 0.20 0.16 -0.55 8.43 8.10 1n4cA12 GLY 152 HA2 -0.13 -0.01 0.29 -0.51 4.01 3.65 1n4cA12 GLY 152 HA3 -0.11 0.05 0.33 -0.51 4.01 3.77 1n4cA12 GLN 153 H -0.34 -0.01 -1.16 -0.55 8.47 6.41 1n4cA12 GLN 153 HA -0.31 0.20 0.54 -0.75 4.36 4.03 1n4cA12 GLN 153 HB2 -1.39 -0.08 -0.14 -0.04 2.15 0.50 1n4cA12 GLN 153 HB3 -1.05 -0.00 -0.01 -0.04 2.02 0.92 1n4cA12 GLN 153 HG2 -0.33 -0.08 -0.37 -0.04 2.40 1.58 1n4cA12 GLN 153 HG3 -0.34 0.27 -0.14 -0.04 2.39 2.13 1n4cA12 GLN 153 HE21 -0.11 0.05 0.01 -0.04 6.97 6.87 1n4cA12 GLN 153 HE22 -0.08 -0.08 -0.03 -0.04 7.69 7.46 1n4cA12 PRO 154 HA -0.14 0.07 0.33 -0.51 4.44 4.19 1n4cA12 PRO 154 HB2 -0.04 0.01 0.03 -0.04 2.28 2.23 1n4cA12 PRO 154 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1n4cA12 PRO 154 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 1n4cA12 PRO 154 HG3 -0.07 0.06 0.13 -0.04 2.03 2.10 1n4cA12 PRO 154 HD2 -0.19 0.11 0.21 -0.04 3.68 3.76 1n4cA12 PRO 154 HD3 -0.15 0.25 0.25 -0.04 3.65 3.95 1n4cA12 TYR 155 H -0.80 0.09 -0.74 -0.55 8.29 6.30 1n4cA12 TYR 155 HA -0.35 0.11 0.73 -0.75 4.56 4.29 1n4cA12 TYR 155 HB2 -0.62 -0.03 0.16 -0.04 3.06 2.53 1n4cA12 TYR 155 HB3 -0.52 -0.01 0.01 -0.04 2.98 2.43 1n4cA12 TYR 155 HD2 -1.01 -0.06 -0.02 -0.04 7.15 6.03 1n4cA12 TYR 155 HE2 -0.54 0.06 -0.05 -0.04 6.85 6.27 1n4cA12 GLU 156 H -0.31 0.49 -0.40 -0.55 8.60 7.83 1n4cA12 GLU 156 HA -0.30 0.14 0.49 -0.75 4.29 3.86 1n4cA12 GLU 156 HB2 -0.25 0.02 0.01 -0.04 2.09 1.83 1n4cA12 GLU 156 HB3 -0.13 -0.11 0.10 -0.04 1.99 1.81 1n4cA12 GLU 156 HG2 -0.09 -0.05 -0.20 -0.04 2.34 1.96 1n4cA12 GLU 156 HG3 -0.15 0.31 0.17 -0.04 2.34 2.63 1n4cA12 GLN 157 H -0.02 0.19 -0.00 -0.55 8.47 8.09 1n4cA12 GLN 157 HA 0.02 0.04 0.35 -0.75 4.36 4.02 1n4cA12 GLN 157 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 1n4cA12 GLN 157 HB3 0.14 0.01 0.05 -0.04 2.02 2.18 1n4cA12 GLN 157 HG2 0.05 -0.00 -0.18 -0.04 2.40 2.22 1n4cA12 GLN 157 HG3 0.03 -0.04 0.01 -0.04 2.39 2.36 1n4cA12 GLN 157 HE21 0.02 -0.08 -0.13 -0.04 6.97 6.74 1n4cA12 GLN 157 HE22 0.02 0.25 -0.19 -0.04 7.69 7.73 1n4cA12 TYR 158 H 0.34 0.06 -0.51 -0.55 8.29 7.63 1n4cA12 TYR 158 HA 0.10 0.01 0.32 -0.75 4.56 4.24 1n4cA12 TYR 158 HB2 0.11 0.15 0.07 -0.04 3.06 3.35 1n4cA12 TYR 158 HB3 0.32 0.03 -0.04 -0.04 2.98 3.25 1n4cA12 TYR 158 HD2 0.18 -0.03 -0.01 -0.04 7.15 7.26 1n4cA12 TYR 158 HE2 0.07 0.07 -0.09 -0.04 6.85 6.86 1n4cA12 ALA 159 H 0.14 0.46 -0.26 -0.55 8.40 8.20 1n4cA12 ALA 159 HA 0.27 -0.01 0.39 -0.75 4.34 4.24 1n4cA12 ALA 159 HB3 0.05 0.08 0.13 -0.04 1.41 1.63 1n4cA12 LYS 160 H 0.05 0.31 -0.05 -0.55 8.42 8.18 1n4cA12 LYS 160 HA 0.06 -0.02 0.36 -0.75 4.32 3.97 1n4cA12 LYS 160 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 1n4cA12 LYS 160 HB3 0.03 0.12 0.11 -0.04 1.79 2.02 1n4cA12 LYS 160 HG2 0.04 0.01 -0.20 -0.04 1.46 1.28 1n4cA12 LYS 160 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 1n4cA12 LYS 160 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1n4cA12 LYS 160 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 1n4cA12 LYS 160 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1n4cA12 LYS 160 HE3 0.02 0.03 -0.06 -0.04 2.99 2.93 1n4cA12 MET 161 H 0.09 0.48 -0.39 -0.55 8.47 8.10 1n4cA12 MET 161 HA 0.09 0.02 0.51 -0.75 4.52 4.38 1n4cA12 MET 161 HB2 0.00 0.11 0.19 -0.04 2.15 2.41 1n4cA12 MET 161 HB3 0.04 -0.05 0.02 -0.04 2.03 2.00 1n4cA12 MET 161 HG2 0.03 -0.05 -0.05 -0.04 2.63 2.51 1n4cA12 MET 161 HG3 0.02 0.22 -0.08 -0.04 2.56 2.68 1n4cA12 MET 161 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1n4cA12 ILE 162 H 0.14 0.64 0.14 -0.55 8.25 8.62 1n4cA12 ILE 162 HA 0.28 0.02 0.57 -0.75 4.18 4.29 1n4cA12 ILE 162 HB 0.03 0.00 -0.06 -0.04 1.89 1.82 1n4cA12 ILE 162 HG12 0.08 -0.03 0.16 -0.04 1.49 1.66 1n4cA12 ILE 162 HG13 0.21 0.06 0.05 -0.04 1.21 1.49 1n4cA12 ILE 162 HG23 -0.17 -0.01 -0.01 -0.04 0.93 0.70 1n4cA12 ILE 162 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.88 1n4cA12 PHE 163 H 0.26 0.92 0.00 -0.55 8.34 8.97 1n4cA12 PHE 163 HA 0.02 0.02 0.41 -0.75 4.62 4.32 1n4cA12 PHE 163 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 1n4cA12 PHE 163 HB3 0.03 -0.05 0.01 -0.04 3.06 3.01 1n4cA12 PHE 163 HD2 -0.01 0.08 -0.26 -0.04 7.28 7.05 1n4cA12 PHE 163 HE2 -0.10 -0.01 -0.04 -0.04 7.38 7.19 1n4cA12 PHE 163 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.15 1n4cA12 MET 164 H 0.25 0.39 -0.35 -0.55 8.47 8.22 1n4cA12 MET 164 HA 0.22 0.07 0.53 -0.75 4.52 4.58 1n4cA12 MET 164 HB2 0.14 0.16 0.16 -0.04 2.15 2.57 1n4cA12 MET 164 HB3 0.12 -0.08 -0.00 -0.04 2.03 2.03 1n4cA12 MET 164 HG2 0.18 -0.07 0.00 -0.04 2.63 2.71 1n4cA12 MET 164 HG3 0.25 0.00 0.04 -0.04 2.56 2.81 1n4cA12 MET 164 HE3 0.04 -0.03 -0.01 -0.04 2.10 2.06 1n4cA12 GLU 165 H 0.15 0.46 -0.08 -0.55 8.60 8.58 1n4cA12 GLU 165 HA 0.06 -0.03 0.39 -0.75 4.29 3.96 1n4cA12 GLU 165 HB2 0.24 0.13 0.19 -0.04 2.09 2.61 1n4cA12 GLU 165 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 1n4cA12 GLU 165 HG2 0.12 0.03 0.02 -0.04 2.34 2.46 1n4cA12 GLU 165 HG3 -0.05 -0.06 0.05 -0.04 2.34 2.25 1n4cA12 LEU 166 H 0.10 0.46 -0.51 -0.55 8.37 7.87 1n4cA12 LEU 166 HA 0.17 -0.01 0.42 -0.75 4.35 4.18 1n4cA12 LEU 166 HB2 -0.07 0.25 0.10 -0.04 1.64 1.87 1n4cA12 LEU 166 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.44 1n4cA12 LEU 166 HG -0.10 0.03 -0.10 -0.04 1.64 1.42 1n4cA12 LEU 166 HD13 0.14 -0.03 -0.04 -0.04 0.93 0.96 1n4cA12 LEU 166 HD23 0.19 0.05 -0.11 -0.04 0.89 0.97 1n4cA12 ASN 167 H 0.02 0.40 -0.15 -0.55 8.53 8.25 1n4cA12 ASN 167 HA 0.20 0.05 0.57 -0.75 4.76 4.83 1n4cA12 ASN 167 HB2 -0.08 0.08 0.12 -0.04 2.88 2.95 1n4cA12 ASN 167 HB3 0.08 0.03 0.06 -0.04 2.79 2.92 1n4cA12 ASN 167 HD21 0.12 -0.01 0.06 -0.04 7.03 7.16 1n4cA12 ASN 167 HD22 0.19 -0.06 0.34 -0.04 7.74 8.17 1n4cA12 ASP 168 H 0.12 0.44 -0.38 -0.55 8.40 8.03 1n4cA12 ASP 168 HA 0.11 0.06 0.57 -0.75 4.63 4.61 1n4cA12 ASP 168 HB2 0.09 0.04 -0.04 -0.04 2.71 2.76 1n4cA12 ASP 168 HB3 0.07 -0.02 0.16 -0.04 2.70 2.86 1n4cA12 ALA 169 H 0.09 0.47 0.05 -0.55 8.40 8.46 1n4cA12 ALA 169 HA 0.05 0.09 0.46 -0.75 4.34 4.18 1n4cA12 ALA 169 HB3 0.04 0.07 0.03 -0.04 1.41 1.51 1n4cA12 TRP 170 H 0.26 0.30 -0.52 -0.55 7.97 7.47 1n4cA12 TRP 170 HA 0.01 -0.03 0.33 -0.75 4.62 4.18 1n4cA12 TRP 170 HB2 -0.27 0.14 0.13 -0.04 3.23 3.20 1n4cA12 TRP 170 HB3 -0.11 0.09 0.05 -0.04 3.23 3.23 1n4cA12 TRP 170 HD1 -0.10 0.05 -0.20 -0.04 7.22 6.93 1n4cA12 TRP 170 HE1 -0.09 -0.00 -0.08 -0.04 10.20 9.99 1n4cA12 TRP 170 HE3 -0.38 -0.01 -0.04 -0.04 7.59 7.12 1n4cA12 TRP 170 HZ2 -0.05 0.00 -0.04 -0.04 7.44 7.32 1n4cA12 TRP 170 HZ3 -0.14 -0.02 -0.15 -0.04 7.13 6.77 1n4cA12 TRP 170 HH2 0.02 -0.04 -0.02 -0.04 7.19 7.11 1n4cA12 SER 171 H 0.20 0.40 -0.40 -0.55 8.46 8.11 1n4cA12 SER 171 HA -0.05 0.03 0.40 -0.75 4.49 4.12 1n4cA12 SER 171 HB2 0.06 0.12 0.11 -0.04 3.95 4.20 1n4cA12 SER 171 HB3 0.04 -0.05 0.08 -0.04 3.93 3.96 1n4cA12 GLU 172 H 0.02 0.25 -0.38 -0.55 8.60 7.94 1n4cA12 GLU 172 HA -0.05 0.04 0.60 -0.75 4.29 4.12 1n4cA12 GLU 172 HB2 -0.00 0.01 0.10 -0.04 2.09 2.16 1n4cA12 GLU 172 HB3 0.02 0.08 0.20 -0.04 1.99 2.24 1n4cA12 GLU 172 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 1n4cA12 GLU 172 HG3 -0.04 -0.07 0.11 -0.04 2.34 2.29 1n4cA12 PHE 173 H 0.02 0.88 0.05 -0.55 8.34 8.73 1n4cA12 PHE 173 HA -0.15 -0.01 0.31 -0.75 4.62 4.02 1n4cA12 PHE 173 HB2 -0.13 -0.14 -0.00 -0.04 3.15 2.83 1n4cA12 PHE 173 HB3 -0.55 0.18 0.14 -0.04 3.06 2.79 1n4cA12 PHE 173 HD2 -0.51 0.00 -0.05 -0.04 7.28 6.68 1n4cA12 PHE 173 HE2 -0.09 -0.02 -0.02 -0.04 7.38 7.21 1n4cA12 PHE 173 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.21 1n4cA12 GLU 174 H -0.34 0.35 -0.51 -0.55 8.60 7.55 1n4cA12 GLU 174 HA -0.52 0.10 0.37 -0.75 4.29 3.49 1n4cA12 GLU 174 HB2 -0.26 0.12 0.07 -0.04 2.09 1.98 1n4cA12 GLU 174 HB3 -0.25 -0.04 -0.00 -0.04 1.99 1.66 1n4cA12 GLU 174 HG2 -0.52 -0.05 -0.03 -0.04 2.34 1.71 1n4cA12 GLU 174 HG3 -0.84 0.13 0.02 -0.04 2.34 1.60 1n4cA12 ASN 175 H -0.18 0.23 -0.15 -0.55 8.53 7.88 1n4cA12 ASN 175 HA -0.12 0.07 0.57 -0.75 4.76 4.52 1n4cA12 ASN 175 HB2 -0.08 0.03 0.14 -0.04 2.88 2.92 1n4cA12 ASN 175 HB3 -0.08 -0.02 0.16 -0.04 2.79 2.81 1n4cA12 ASN 175 HD21 -0.04 -0.01 0.00 -0.04 7.03 6.94 1n4cA12 ASN 175 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.63 1n4cA12 GLN 176 H -0.13 1.04 0.15 -0.55 8.47 8.99 1n4cA12 GLN 176 HA -0.09 -0.00 0.43 -0.75 4.36 3.94 1n4cA12 GLN 176 HB2 -0.05 -0.10 0.08 -0.04 2.15 2.03 1n4cA12 GLN 176 HB3 -0.08 0.07 -0.03 -0.04 2.02 1.94 1n4cA12 GLN 176 HG2 -0.06 -0.03 0.10 -0.04 2.40 2.37 1n4cA12 GLN 176 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.30 1n4cA12 GLN 176 HE21 -0.06 -0.03 -0.00 -0.04 6.97 6.83 1n4cA12 GLN 176 HE22 -0.07 -0.02 -0.04 -0.04 7.69 7.51 1n4cA12 GLY 177 H -0.29 0.24 -0.74 -0.55 8.43 7.10 1n4cA12 GLY 177 HA2 -0.19 0.08 0.57 -0.51 4.01 3.97 1n4cA12 GLY 177 HA3 -0.30 -0.05 0.34 -0.51 4.01 3.49 1n4cA12 GLN 178 H -0.19 0.19 -0.10 -0.55 8.47 7.83 1n4cA12 GLN 178 HA -0.28 0.07 0.65 -0.75 4.36 4.05 1n4cA12 GLN 178 HB2 -0.15 0.15 0.25 -0.04 2.15 2.36 1n4cA12 GLN 178 HB3 -0.11 -0.10 0.22 -0.04 2.02 1.99 1n4cA12 GLN 178 HG2 -0.18 0.02 0.12 -0.04 2.40 2.32 1n4cA12 GLN 178 HG3 -0.11 -0.08 0.08 -0.04 2.39 2.24 1n4cA12 GLN 178 HE21 -0.06 -0.05 0.05 -0.04 6.97 6.87 1n4cA12 GLN 178 HE22 -0.06 -0.01 0.06 -0.04 7.69 7.63 1n4cA12 LYS 179 H -0.22 0.52 -0.81 -0.55 8.42 7.36 1n4cA12 LYS 179 HA -0.08 0.02 0.38 -0.75 4.32 3.89 1n4cA12 LYS 179 HB2 -0.09 -0.08 -0.50 -0.04 1.87 1.17 1n4cA12 LYS 179 HB3 -0.06 0.04 -0.07 -0.04 1.79 1.66 1n4cA12 LYS 179 HG2 -0.04 -0.07 0.14 -0.04 1.46 1.45 1n4cA12 LYS 179 HG3 -0.06 0.20 0.28 -0.04 1.46 1.84 1n4cA12 LYS 179 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.56 1n4cA12 LYS 179 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1n4cA12 LYS 179 HE2 -0.03 0.02 0.05 -0.04 2.99 2.98 1n4cA12 LYS 179 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1n4cA12 PRO 180 HA 0.06 0.03 0.42 -0.51 4.44 4.44 1n4cA12 PRO 180 HB2 0.03 -0.02 0.14 -0.04 2.28 2.39 1n4cA12 PRO 180 HB3 0.07 0.05 0.13 -0.04 2.02 2.22 1n4cA12 PRO 180 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1n4cA12 PRO 180 HG3 0.02 0.02 0.12 -0.04 2.03 2.14 1n4cA12 PRO 180 HD2 -0.02 0.12 0.20 -0.04 3.68 3.94 1n4cA12 PRO 180 HD3 -0.02 0.12 0.22 -0.04 3.65 3.93 1n4cA12 LEU 181 H 0.05 0.16 0.14 -0.55 8.37 8.17 1n4cA12 LEU 181 HA -0.13 0.17 0.79 -0.75 4.35 4.42 1n4cA12 LEU 181 HB2 -0.16 0.10 0.10 -0.04 1.64 1.63 1n4cA12 LEU 181 HB3 -0.39 -0.03 0.25 -0.04 1.64 1.43 1n4cA12 LEU 181 HG -0.16 0.02 0.05 -0.04 1.64 1.51 1n4cA12 LEU 181 HD13 -0.13 0.01 0.04 -0.04 0.93 0.80 1n4cA12 LEU 181 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.50 1n4cA12 TYR 182 H 0.03 0.20 -0.30 -0.55 8.29 7.67 1n4cA12 TYR 182 HA 0.01 0.15 0.37 -0.75 4.56 4.33 1n4cA12 TYR 182 HB2 0.02 -0.02 -0.10 -0.04 3.06 2.91 1n4cA12 TYR 182 HB3 0.02 -0.01 0.06 -0.04 2.98 3.00 1n4cA12 TYR 182 HD2 0.03 -0.11 -0.09 -0.04 7.15 6.94 1n4cA12 TYR 182 HE2 0.06 -0.05 0.00 -0.04 6.85 6.82