============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 16 1.040 2.709 -16.447 7.503 -99.200 -91.000 TRP6 16 1.020 5.049 -16.444 7.202 -99.200 -91.000 PHE 18 1.000 2.871 -18.697 -0.583 -99.200 -91.000 TRP 28 1.040 3.627 -17.017 -7.734 -99.200 -91.000 TRP6 28 1.020 2.563 -14.980 -7.200 -99.200 -91.000 TRP 32 1.040 4.759 -11.103 8.906 -99.200 -91.000 TRP6 32 1.020 2.697 -12.237 9.068 -99.200 -91.000 PHE 33 1.000 4.692 -9.465 0.905 -99.200 -91.000 PHE 41 1.000 8.023 -0.624 6.096 -99.200 -91.000 TYR 42 0.840 10.191 -7.605 1.564 -99.200 -91.000 TYR 43 0.840 8.922 -7.009 8.871 -99.200 -91.000 PHE 60 1.000 3.464 0.909 -6.658 -99.200 -91.000 HIS 75 0.900 -8.405 -18.386 -4.563 -99.200 -91.000 PHE 77 1.000 -3.115 -9.716 -3.406 -99.200 -91.000 HIS 81 0.900 3.838 4.456 -9.196 -99.200 -91.000 TYR 87 0.840 7.014 -3.826 -5.694 -99.200 -91.000 PHE 88 1.000 2.476 -9.172 -11.112 -99.200 -91.000 PHE 89 1.000 2.125 -7.827 -3.143 -99.200 -91.000 TRP 100 1.040 -3.526 -9.642 2.006 -99.200 -91.000 TRP6 100 1.020 -1.961 -8.194 3.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9yA4 GLY 1 HA2 0.01 -0.08 0.20 -0.51 4.01 3.63 2d9yA4 GLY 1 HA3 0.01 -0.01 0.15 -0.51 4.01 3.65 2d9yA4 SER 2 H 0.01 0.15 0.15 -0.55 8.46 8.23 2d9yA4 SER 2 HA 0.01 0.20 0.78 -0.75 4.49 4.73 2d9yA4 SER 2 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.84 2d9yA4 SER 2 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2d9yA4 SER 3 H 0.01 0.29 0.21 -0.55 8.46 8.42 2d9yA4 SER 3 HA 0.01 0.06 0.58 -0.75 4.49 4.38 2d9yA4 SER 3 HB2 0.01 0.00 -0.10 -0.04 3.95 3.83 2d9yA4 SER 3 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2d9yA4 GLY 4 H 0.01 0.09 0.11 -0.55 8.43 8.09 2d9yA4 GLY 4 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 2d9yA4 GLY 4 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2d9yA4 SER 5 H 0.01 0.15 0.07 -0.55 8.46 8.14 2d9yA4 SER 5 HA 0.01 0.18 0.85 -0.75 4.49 4.78 2d9yA4 SER 5 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2d9yA4 SER 5 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 2d9yA4 SER 6 H 0.01 0.28 -0.03 -0.55 8.46 8.17 2d9yA4 SER 6 HA 0.01 0.05 0.33 -0.75 4.49 4.12 2d9yA4 SER 6 HB2 0.01 -0.02 0.04 -0.04 3.95 3.95 2d9yA4 SER 6 HB3 0.01 0.09 -0.07 -0.04 3.93 3.92 2d9yA4 GLY 7 H 0.00 0.05 -0.29 -0.55 8.43 7.65 2d9yA4 GLY 7 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 2d9yA4 GLY 7 HA3 -0.00 0.23 0.86 -0.51 4.01 4.59 2d9yA4 ASN 8 H 0.00 0.34 -0.19 -0.55 8.53 8.13 2d9yA4 ASN 8 HA -0.01 0.16 0.81 -0.75 4.76 4.97 2d9yA4 ASN 8 HB2 -0.00 -0.00 -0.04 -0.04 2.88 2.80 2d9yA4 ASN 8 HB3 -0.01 0.02 0.01 -0.04 2.79 2.78 2d9yA4 ASN 8 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.92 2d9yA4 ASN 8 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 2d9yA4 ALA 9 H 0.00 0.23 0.14 -0.55 8.40 8.22 2d9yA4 ALA 9 HA 0.01 0.19 0.82 -0.75 4.34 4.60 2d9yA4 ALA 9 HB3 0.03 -0.01 -0.04 -0.04 1.41 1.35 2d9yA4 PRO 10 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2d9yA4 PRO 10 HB2 0.00 0.12 -0.03 -0.04 2.28 2.32 2d9yA4 PRO 10 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2d9yA4 PRO 10 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2d9yA4 PRO 10 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2d9yA4 PRO 10 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 2d9yA4 PRO 10 HD3 0.01 0.16 0.16 -0.04 3.65 3.93 2d9yA4 VAL 11 H 0.01 0.12 0.15 -0.55 8.24 7.96 2d9yA4 VAL 11 HA 0.03 0.16 0.84 -0.75 4.13 4.41 2d9yA4 VAL 11 HB 0.02 -0.02 0.04 -0.04 2.12 2.11 2d9yA4 VAL 11 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2d9yA4 VAL 11 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 2d9yA4 THR 12 H 0.01 0.39 0.24 -0.55 8.28 8.37 2d9yA4 THR 12 HA -0.04 0.11 0.64 -0.75 4.39 4.35 2d9yA4 THR 12 HB -0.04 0.02 0.01 -0.04 4.32 4.26 2d9yA4 THR 12 HG23 -0.07 -0.00 -0.08 -0.04 1.22 1.03 2d9yA4 LYS 13 H -0.06 0.46 0.25 -0.55 8.42 8.51 2d9yA4 LYS 13 HA -0.19 0.16 0.64 -0.75 4.32 4.17 2d9yA4 LYS 13 HB2 -0.38 0.12 -0.20 -0.04 1.87 1.38 2d9yA4 LYS 13 HB3 -0.52 -0.08 -0.02 -0.04 1.79 1.13 2d9yA4 LYS 13 HG2 -1.25 -0.04 -0.20 -0.04 1.46 -0.07 2d9yA4 LYS 13 HG3 -0.53 0.03 0.07 -0.04 1.46 0.98 2d9yA4 LYS 13 HD2 -0.67 0.07 -0.06 -0.04 1.69 0.98 2d9yA4 LYS 13 HD3 -1.53 -0.05 -0.10 -0.04 1.68 -0.04 2d9yA4 LYS 13 HE2 -1.25 -0.03 -0.23 -0.04 2.99 1.44 2d9yA4 LYS 13 HE3 -2.32 -0.03 -0.15 -0.04 2.99 0.45 2d9yA4 ALA 14 H -0.18 0.25 0.14 -0.55 8.40 8.07 2d9yA4 ALA 14 HA -0.12 0.21 0.91 -0.75 4.34 4.59 2d9yA4 ALA 14 HB3 -0.00 -0.00 -0.04 -0.04 1.41 1.33 2d9yA4 GLY 15 H -0.51 0.76 0.36 -0.55 8.43 8.49 2d9yA4 GLY 15 HA2 0.02 0.05 0.49 -0.51 4.01 4.06 2d9yA4 GLY 15 HA3 0.28 0.04 0.32 -0.51 4.01 4.14 2d9yA4 TRP 16 H 0.65 0.13 0.15 -0.55 7.97 8.36 2d9yA4 TRP 16 HA 0.42 0.07 0.57 -0.75 4.62 4.93 2d9yA4 TRP 16 HB2 0.36 -0.03 0.21 -0.04 3.23 3.72 2d9yA4 TRP 16 HB3 0.28 0.04 -0.01 -0.04 3.23 3.50 2d9yA4 TRP 16 HD1 0.40 0.01 0.06 -0.04 7.22 7.65 2d9yA4 TRP 16 HE1 -0.08 0.02 0.01 -0.04 10.20 10.10 2d9yA4 TRP 16 HE3 0.20 0.05 -0.27 -0.04 7.59 7.53 2d9yA4 TRP 16 HZ2 -0.18 -0.08 0.06 -0.04 7.44 7.19 2d9yA4 TRP 16 HZ3 0.12 0.18 -0.10 -0.04 7.13 7.29 2d9yA4 TRP 16 HH2 0.01 -0.02 0.15 -0.04 7.19 7.29 2d9yA4 LEU 17 H 0.39 0.49 0.41 -0.55 8.37 9.12 2d9yA4 LEU 17 HA 0.26 0.14 0.96 -0.75 4.35 4.96 2d9yA4 LEU 17 HB2 -0.41 0.05 0.07 -0.04 1.64 1.31 2d9yA4 LEU 17 HB3 -0.55 0.02 -0.12 -0.04 1.64 0.95 2d9yA4 LEU 17 HG -0.41 -0.03 -0.46 -0.04 1.64 0.69 2d9yA4 LEU 17 HD13 -2.58 -0.00 -0.17 -0.04 0.93 -1.86 2d9yA4 LEU 17 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.44 2d9yA4 PHE 18 H 0.56 0.42 0.23 -0.55 8.34 9.00 2d9yA4 PHE 18 HA 0.34 0.20 0.78 -0.75 4.62 5.19 2d9yA4 PHE 18 HB2 0.24 0.04 0.16 -0.04 3.15 3.55 2d9yA4 PHE 18 HB3 0.53 -0.01 -0.23 -0.04 3.06 3.30 2d9yA4 PHE 18 HD2 0.22 0.03 -0.23 -0.04 7.28 7.25 2d9yA4 PHE 18 HE2 0.12 0.00 -0.08 -0.04 7.38 7.39 2d9yA4 PHE 18 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 2d9yA4 LYS 19 H 0.31 0.54 0.32 -0.55 8.42 9.03 2d9yA4 LYS 19 HA 0.14 0.19 0.86 -0.75 4.32 4.76 2d9yA4 LYS 19 HB2 0.47 -0.02 0.07 -0.04 1.87 2.35 2d9yA4 LYS 19 HB3 0.08 0.00 0.14 -0.04 1.79 1.97 2d9yA4 LYS 19 HG2 -0.01 0.07 0.01 -0.04 1.46 1.48 2d9yA4 LYS 19 HG3 0.37 -0.00 0.04 -0.04 1.46 1.83 2d9yA4 LYS 19 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 2d9yA4 LYS 19 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 2d9yA4 LYS 19 HE2 0.35 -0.03 -0.04 -0.04 2.99 3.23 2d9yA4 LYS 19 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2d9yA4 GLN 20 H -0.60 0.19 0.05 -0.55 8.47 7.57 2d9yA4 GLN 20 HA -1.99 -0.01 0.29 -0.75 4.36 1.89 2d9yA4 GLN 20 HB2 -1.32 -0.07 0.04 -0.04 2.15 0.75 2d9yA4 GLN 20 HB3 -0.59 -0.03 -0.02 -0.04 2.02 1.34 2d9yA4 GLN 20 HG2 -0.63 0.29 -0.05 -0.04 2.40 1.96 2d9yA4 GLN 20 HG3 -1.15 -0.04 0.06 -0.04 2.39 1.22 2d9yA4 GLN 20 HE21 -1.56 0.00 -0.07 -0.04 6.97 5.30 2d9yA4 GLN 20 HE22 -0.59 -0.03 -0.08 -0.04 7.69 6.94 2d9yA4 ALA 21 H -0.68 0.17 0.27 -0.55 8.40 7.61 2d9yA4 ALA 21 HA -0.19 0.03 0.71 -0.75 4.34 4.13 2d9yA4 ALA 21 HB3 -0.15 -0.04 0.15 -0.04 1.41 1.33 2d9yA4 SER 22 H -0.12 0.05 0.11 -0.55 8.46 7.96 2d9yA4 SER 22 HA -0.15 0.10 0.38 -0.75 4.49 4.07 2d9yA4 SER 22 HB2 -0.07 0.01 0.04 -0.04 3.95 3.89 2d9yA4 SER 22 HB3 -0.08 -0.10 0.14 -0.04 3.93 3.85 2d9yA4 SER 23 H -0.08 0.07 0.10 -0.55 8.46 8.00 2d9yA4 SER 23 HA -0.08 0.03 0.35 -0.75 4.49 4.04 2d9yA4 SER 23 HB2 -0.05 0.01 0.06 -0.04 3.95 3.94 2d9yA4 SER 23 HB3 -0.06 -0.00 0.16 -0.04 3.93 3.99 2d9yA4 GLY 24 H -0.07 0.22 0.24 -0.55 8.43 8.27 2d9yA4 GLY 24 HA2 -0.04 -0.05 0.30 -0.51 4.01 3.72 2d9yA4 GLY 24 HA3 -0.04 0.06 0.49 -0.51 4.01 4.01 2d9yA4 VAL 25 H -0.03 0.07 0.11 -0.55 8.24 7.85 2d9yA4 VAL 25 HA -0.02 0.01 0.39 -0.75 4.13 3.75 2d9yA4 VAL 25 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 2d9yA4 VAL 25 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 2d9yA4 VAL 25 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 2d9yA4 LYS 26 H -0.01 0.06 0.15 -0.55 8.42 8.07 2d9yA4 LYS 26 HA -0.04 0.15 0.54 -0.75 4.32 4.21 2d9yA4 LYS 26 HB2 0.02 -0.07 0.23 -0.04 1.87 2.02 2d9yA4 LYS 26 HB3 0.04 0.08 0.08 -0.04 1.79 1.95 2d9yA4 LYS 26 HG2 -0.03 0.10 0.07 -0.04 1.46 1.55 2d9yA4 LYS 26 HG3 -0.02 -0.05 0.13 -0.04 1.46 1.47 2d9yA4 LYS 26 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2d9yA4 LYS 26 HD3 0.00 -0.05 0.06 -0.04 1.68 1.66 2d9yA4 LYS 26 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2d9yA4 LYS 26 HE3 -0.00 0.11 0.01 -0.04 2.99 3.07 2d9yA4 GLN 27 H -0.05 0.41 0.33 -0.55 8.47 8.62 2d9yA4 GLN 27 HA 0.21 0.11 0.62 -0.75 4.36 4.55 2d9yA4 GLN 27 HB2 0.11 -0.02 0.02 -0.04 2.15 2.22 2d9yA4 GLN 27 HB3 0.06 0.01 -0.39 -0.04 2.02 1.66 2d9yA4 GLN 27 HG2 -0.00 0.14 -0.13 -0.04 2.40 2.36 2d9yA4 GLN 27 HG3 0.03 -0.02 -0.41 -0.04 2.39 1.94 2d9yA4 GLN 27 HE21 0.09 0.07 -0.20 -0.04 6.97 6.89 2d9yA4 GLN 27 HE22 0.05 -0.03 -0.09 -0.04 7.69 7.58 2d9yA4 TRP 28 H 0.38 0.18 0.10 -0.55 7.97 8.09 2d9yA4 TRP 28 HA 0.08 0.20 0.84 -0.75 4.62 4.98 2d9yA4 TRP 28 HB2 0.11 -0.01 -0.00 -0.04 3.23 3.28 2d9yA4 TRP 28 HB3 0.27 -0.00 -0.24 -0.04 3.23 3.22 2d9yA4 TRP 28 HD1 -0.01 -0.07 -0.34 -0.04 7.22 6.76 2d9yA4 TRP 28 HE1 -0.07 0.14 -0.12 -0.04 10.20 10.11 2d9yA4 TRP 28 HE3 0.15 -0.01 -0.45 -0.04 7.59 7.24 2d9yA4 TRP 28 HZ2 -0.09 -0.00 -0.12 -0.04 7.44 7.18 2d9yA4 TRP 28 HZ3 -0.07 -0.07 -0.19 -0.04 7.13 6.77 2d9yA4 TRP 28 HH2 -0.01 -0.00 -0.24 -0.04 7.19 6.90 2d9yA4 ASN 29 H 0.16 0.47 0.03 -0.55 8.53 8.64 2d9yA4 ASN 29 HA 0.15 0.13 0.88 -0.75 4.76 5.17 2d9yA4 ASN 29 HB2 0.05 0.11 0.07 -0.04 2.88 3.07 2d9yA4 ASN 29 HB3 0.05 0.04 -0.00 -0.04 2.79 2.84 2d9yA4 ASN 29 HD21 -0.02 0.10 -0.04 -0.04 7.03 7.04 2d9yA4 ASN 29 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.59 2d9yA4 LYS 30 H -0.08 0.14 0.15 -0.55 8.42 8.09 2d9yA4 LYS 30 HA -0.68 0.07 0.58 -0.75 4.32 3.53 2d9yA4 LYS 30 HB2 -1.01 0.01 0.04 -0.04 1.87 0.87 2d9yA4 LYS 30 HB3 -0.22 0.01 0.12 -0.04 1.79 1.66 2d9yA4 LYS 30 HG2 0.25 0.03 -0.25 -0.04 1.46 1.45 2d9yA4 LYS 30 HG3 -0.55 -0.02 -0.12 -0.04 1.46 0.73 2d9yA4 LYS 30 HD2 -0.27 0.02 -0.02 -0.04 1.69 1.38 2d9yA4 LYS 30 HD3 -0.56 -0.00 -0.05 -0.04 1.68 1.03 2d9yA4 LYS 30 HE2 -1.01 -0.01 -0.02 -0.04 2.99 1.91 2d9yA4 LYS 30 HE3 -0.49 -0.06 -0.06 -0.04 2.99 2.34 2d9yA4 ARG 31 H 0.21 0.44 0.23 -0.55 8.46 8.79 2d9yA4 ARG 31 HA 0.33 0.17 0.73 -0.75 4.34 4.81 2d9yA4 ARG 31 HB2 0.08 -0.01 -0.30 -0.04 1.90 1.63 2d9yA4 ARG 31 HB3 -0.10 0.01 -0.06 -0.04 1.80 1.60 2d9yA4 ARG 31 HG2 -0.05 -0.06 -0.15 -0.04 1.67 1.37 2d9yA4 ARG 31 HG3 0.12 0.23 0.01 -0.04 1.67 1.99 2d9yA4 ARG 31 HD2 0.15 -0.13 -0.03 -0.04 3.22 3.17 2d9yA4 ARG 31 HD3 0.13 0.20 0.12 -0.04 3.22 3.62 2d9yA4 TRP 32 H 0.22 0.43 0.11 -0.55 7.97 8.17 2d9yA4 TRP 32 HA -0.55 -0.03 0.49 -0.75 4.62 3.78 2d9yA4 TRP 32 HB2 -0.87 -0.13 -0.16 -0.04 3.23 2.03 2d9yA4 TRP 32 HB3 -0.16 -0.01 0.02 -0.04 3.23 3.03 2d9yA4 TRP 32 HD1 -0.19 -0.03 -0.20 -0.04 7.22 6.76 2d9yA4 TRP 32 HE1 -0.21 0.05 -0.13 -0.04 10.20 9.87 2d9yA4 TRP 32 HE3 -2.24 -0.03 -0.17 -0.04 7.59 5.10 2d9yA4 TRP 32 HZ2 -0.10 0.05 -0.13 -0.04 7.44 7.21 2d9yA4 TRP 32 HZ3 -0.58 -0.12 -0.05 -0.04 7.13 6.33 2d9yA4 TRP 32 HH2 -0.05 0.07 -0.15 -0.04 7.19 7.02 2d9yA4 PHE 33 H -0.58 0.37 0.38 -0.55 8.34 7.97 2d9yA4 PHE 33 HA -0.17 0.25 1.08 -0.75 4.62 5.02 2d9yA4 PHE 33 HB2 -0.49 0.06 0.19 -0.04 3.15 2.87 2d9yA4 PHE 33 HB3 -0.49 -0.05 -0.06 -0.04 3.06 2.42 2d9yA4 PHE 33 HD2 -0.21 0.07 -0.03 -0.04 7.28 7.07 2d9yA4 PHE 33 HE2 -0.01 0.03 -0.12 -0.04 7.38 7.25 2d9yA4 PHE 33 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.18 2d9yA4 VAL 34 H 0.04 0.79 0.27 -0.55 8.24 8.79 2d9yA4 VAL 34 HA -0.02 0.14 1.10 -0.75 4.13 4.60 2d9yA4 VAL 34 HB 0.22 -0.03 0.09 -0.04 2.12 2.36 2d9yA4 VAL 34 HG13 0.09 0.00 -0.17 -0.04 0.97 0.86 2d9yA4 VAL 34 HG23 -0.20 0.04 -0.27 -0.04 0.95 0.48 2d9yA4 LEU 35 H 0.19 0.36 0.20 -0.55 8.37 8.58 2d9yA4 LEU 35 HA 0.10 0.05 0.70 -0.75 4.35 4.44 2d9yA4 LEU 35 HB2 0.31 -0.04 0.08 -0.04 1.64 1.94 2d9yA4 LEU 35 HB3 -0.01 -0.11 0.20 -0.04 1.64 1.68 2d9yA4 LEU 35 HG 0.00 -0.03 -0.26 -0.04 1.64 1.31 2d9yA4 LEU 35 HD13 0.03 0.03 0.12 -0.04 0.93 1.07 2d9yA4 LEU 35 HD23 -0.04 0.02 -0.31 -0.04 0.89 0.52 2d9yA4 VAL 36 H 0.02 0.64 0.39 -0.55 8.24 8.74 2d9yA4 VAL 36 HA 0.06 0.10 0.95 -0.75 4.13 4.49 2d9yA4 VAL 36 HB 0.27 -0.00 -0.09 -0.04 2.12 2.25 2d9yA4 VAL 36 HG13 0.08 0.01 -0.31 -0.04 0.97 0.71 2d9yA4 VAL 36 HG23 0.15 0.04 0.07 -0.04 0.95 1.17 2d9yA4 ASP 37 H 0.06 0.16 0.10 -0.55 8.40 8.17 2d9yA4 ASP 37 HA 0.01 0.02 0.42 -0.75 4.63 4.33 2d9yA4 ASP 37 HB2 0.04 -0.04 0.14 -0.04 2.71 2.81 2d9yA4 ASP 37 HB3 0.02 0.06 -0.02 -0.04 2.70 2.73 2d9yA4 ARG 38 H 0.00 0.12 0.30 -0.55 8.46 8.33 2d9yA4 ARG 38 HA -0.01 0.23 0.41 -0.75 4.34 4.22 2d9yA4 ARG 38 HB2 0.00 -0.08 -0.27 -0.04 1.90 1.51 2d9yA4 ARG 38 HB3 -0.00 -0.08 0.19 -0.04 1.80 1.88 2d9yA4 ARG 38 HG2 0.02 0.53 0.27 -0.04 1.67 2.45 2d9yA4 ARG 38 HG3 0.01 -0.15 0.08 -0.04 1.67 1.57 2d9yA4 ARG 38 HD2 0.03 -0.04 0.10 -0.04 3.22 3.27 2d9yA4 ARG 38 HD3 0.03 0.08 0.10 -0.04 3.22 3.38 2d9yA4 CYS 39 H -0.05 0.54 -0.41 -0.55 8.50 8.03 2d9yA4 CYS 39 HA -0.20 -0.08 0.56 -0.75 4.58 4.12 2d9yA4 CYS 39 HB2 -0.11 0.17 -0.34 -0.04 2.97 2.65 2d9yA4 CYS 39 HB3 -0.49 -0.16 -0.07 -0.04 2.97 2.21 2d9yA4 LEU 40 H -0.41 0.24 0.12 -0.55 8.37 7.77 2d9yA4 LEU 40 HA -0.06 0.07 0.86 -0.75 4.35 4.46 2d9yA4 LEU 40 HB2 -0.06 0.06 -0.09 -0.04 1.64 1.51 2d9yA4 LEU 40 HB3 -0.16 0.05 0.05 -0.04 1.64 1.54 2d9yA4 LEU 40 HG 0.12 0.01 -0.37 -0.04 1.64 1.35 2d9yA4 LEU 40 HD13 0.13 0.05 -0.33 -0.04 0.93 0.73 2d9yA4 LEU 40 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.37 2d9yA4 PHE 41 H 0.09 0.52 0.27 -0.55 8.34 8.66 2d9yA4 PHE 41 HA -0.17 0.18 0.98 -0.75 4.62 4.85 2d9yA4 PHE 41 HB2 0.00 0.05 0.10 -0.04 3.15 3.27 2d9yA4 PHE 41 HB3 -0.40 0.00 0.06 -0.04 3.06 2.68 2d9yA4 PHE 41 HD2 -0.13 0.06 -0.04 -0.04 7.28 7.13 2d9yA4 PHE 41 HE2 -0.05 0.02 -0.09 -0.04 7.38 7.21 2d9yA4 PHE 41 HZ -0.04 0.04 -0.08 -0.04 7.32 7.20 2d9yA4 TYR 42 H -0.52 0.39 0.35 -0.55 8.29 7.95 2d9yA4 TYR 42 HA -0.28 0.24 0.99 -0.75 4.56 4.75 2d9yA4 TYR 42 HB2 -0.94 0.13 -0.00 -0.04 3.06 2.21 2d9yA4 TYR 42 HB3 -0.92 -0.05 -0.19 -0.04 2.98 1.78 2d9yA4 TYR 42 HD2 -0.20 0.02 -0.27 -0.04 7.15 6.66 2d9yA4 TYR 42 HE2 -0.05 -0.01 -0.20 -0.04 6.85 6.55 2d9yA4 TYR 43 H 0.28 0.62 0.27 -0.55 8.29 8.91 2d9yA4 TYR 43 HA -0.03 0.14 0.99 -0.75 4.56 4.91 2d9yA4 TYR 43 HB2 0.13 0.13 0.02 -0.04 3.06 3.30 2d9yA4 TYR 43 HB3 0.02 -0.10 0.11 -0.04 2.98 2.97 2d9yA4 TYR 43 HD2 0.06 0.01 -0.33 -0.04 7.15 6.85 2d9yA4 TYR 43 HE2 -0.03 0.04 -0.23 -0.04 6.85 6.59 2d9yA4 LYS 44 H 0.16 0.19 0.20 -0.55 8.42 8.42 2d9yA4 LYS 44 HA 0.17 0.13 0.45 -0.75 4.32 4.32 2d9yA4 LYS 44 HB2 0.10 0.04 0.20 -0.04 1.87 2.17 2d9yA4 LYS 44 HB3 0.11 -0.06 0.07 -0.04 1.79 1.87 2d9yA4 LYS 44 HG2 0.11 -0.01 0.01 -0.04 1.46 1.52 2d9yA4 LYS 44 HG3 0.11 0.05 0.12 -0.04 1.46 1.71 2d9yA4 LYS 44 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 2d9yA4 LYS 44 HD3 0.06 0.02 0.03 -0.04 1.68 1.74 2d9yA4 LYS 44 HE2 0.07 0.03 0.03 -0.04 2.99 3.08 2d9yA4 LYS 44 HE3 0.08 -0.02 0.06 -0.04 2.99 3.06 2d9yA4 ASP 45 H 0.13 0.08 -0.14 -0.55 8.40 7.92 2d9yA4 ASP 45 HA 0.24 0.20 0.55 -0.75 4.63 4.87 2d9yA4 ASP 45 HB2 0.25 -0.08 0.17 -0.04 2.71 3.01 2d9yA4 ASP 45 HB3 0.24 0.21 -0.14 -0.04 2.70 2.97 2d9yA4 GLU 46 H -0.13 0.21 0.12 -0.55 8.60 8.24 2d9yA4 GLU 46 HA -1.51 0.12 0.32 -0.75 4.29 2.47 2d9yA4 GLU 46 HB2 -0.51 0.09 -0.02 -0.04 2.09 1.62 2d9yA4 GLU 46 HB3 -0.73 0.02 0.09 -0.04 1.99 1.33 2d9yA4 GLU 46 HG2 -0.07 0.06 0.03 -0.04 2.34 2.33 2d9yA4 GLU 46 HG3 -0.07 -0.17 0.13 -0.04 2.34 2.19 2d9yA4 LYS 47 H -0.14 0.02 -0.28 -0.55 8.42 7.46 2d9yA4 LYS 47 HA -0.12 0.10 0.24 -0.75 4.32 3.79 2d9yA4 LYS 47 HB2 -0.04 -0.10 -0.05 -0.04 1.87 1.65 2d9yA4 LYS 47 HB3 -0.05 0.06 -0.01 -0.04 1.79 1.76 2d9yA4 LYS 47 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.32 2d9yA4 LYS 47 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 2d9yA4 LYS 47 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 2d9yA4 LYS 47 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2d9yA4 LYS 47 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2d9yA4 LYS 47 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 2d9yA4 GLU 48 H -0.17 0.30 -0.81 -0.55 8.60 7.38 2d9yA4 GLU 48 HA -0.09 -0.11 0.20 -0.75 4.29 3.52 2d9yA4 GLU 48 HB2 -1.17 -0.07 0.04 -0.04 2.09 0.85 2d9yA4 GLU 48 HB3 -0.66 0.02 -0.04 -0.04 1.99 1.27 2d9yA4 GLU 48 HG2 -0.25 0.12 -0.70 -0.04 2.34 1.47 2d9yA4 GLU 48 HG3 -0.24 -0.00 -0.01 -0.04 2.34 2.05 2d9yA4 GLU 49 H -0.00 -0.10 -0.44 -0.55 8.60 7.51 2d9yA4 GLU 49 HA -0.02 0.15 0.36 -0.75 4.29 4.03 2d9yA4 GLU 49 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 2d9yA4 GLU 49 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 2d9yA4 GLU 49 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 2d9yA4 GLU 49 HG3 -0.02 0.12 -0.04 -0.04 2.34 2.35 2d9yA4 SER 50 H 0.09 0.03 -0.11 -0.55 8.46 7.93 2d9yA4 SER 50 HA 0.05 0.18 0.67 -0.75 4.49 4.63 2d9yA4 SER 50 HB2 -0.00 0.07 0.02 -0.04 3.95 3.99 2d9yA4 SER 50 HB3 0.01 0.03 -0.24 -0.04 3.93 3.69 2d9yA4 ILE 51 H -0.02 0.17 0.07 -0.55 8.25 7.92 2d9yA4 ILE 51 HA -0.49 0.04 0.48 -0.75 4.18 3.45 2d9yA4 ILE 51 HB -0.18 0.02 0.07 -0.04 1.89 1.76 2d9yA4 ILE 51 HG12 -0.56 0.00 -0.04 -0.04 1.49 0.85 2d9yA4 ILE 51 HG13 0.01 -0.01 0.01 -0.04 1.21 1.18 2d9yA4 ILE 51 HG23 -0.27 -0.01 -0.19 -0.04 0.93 0.42 2d9yA4 ILE 51 HD13 -0.59 0.01 -0.03 -0.04 0.88 0.23 2d9yA4 LEU 52 H -0.49 0.26 0.38 -0.55 8.37 7.97 2d9yA4 LEU 52 HA -0.11 0.16 0.76 -0.75 4.35 4.40 2d9yA4 LEU 52 HB2 -0.25 0.03 0.17 -0.04 1.64 1.54 2d9yA4 LEU 52 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 2d9yA4 LEU 52 HG -0.06 0.10 0.08 -0.04 1.64 1.73 2d9yA4 LEU 52 HD13 0.08 -0.03 0.05 -0.04 0.93 0.99 2d9yA4 LEU 52 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 2d9yA4 GLY 53 H -1.00 0.21 0.25 -0.55 8.43 7.35 2d9yA4 GLY 53 HA2 -0.10 0.15 0.64 -0.51 4.01 4.19 2d9yA4 GLY 53 HA3 0.00 0.06 0.29 -0.51 4.01 3.85 2d9yA4 SER 54 H -0.00 0.21 0.18 -0.55 8.46 8.31 2d9yA4 SER 54 HA -0.21 0.21 1.03 -0.75 4.49 4.77 2d9yA4 SER 54 HB2 0.00 -0.00 -0.08 -0.04 3.95 3.83 2d9yA4 SER 54 HB3 -0.06 0.01 0.02 -0.04 3.93 3.86 2d9yA4 ILE 55 H -0.37 0.37 0.16 -0.55 8.25 7.87 2d9yA4 ILE 55 HA -0.31 0.23 0.93 -0.75 4.18 4.27 2d9yA4 ILE 55 HB -0.27 -0.01 0.14 -0.04 1.89 1.71 2d9yA4 ILE 55 HG12 -0.50 0.02 -0.14 -0.04 1.49 0.82 2d9yA4 ILE 55 HG13 -0.00 -0.08 -0.59 -0.04 1.21 0.50 2d9yA4 ILE 55 HG23 -1.02 0.01 -0.22 -0.04 0.93 -0.34 2d9yA4 ILE 55 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.87 2d9yA4 PRO 56 HA -0.21 0.13 0.50 -0.51 4.44 4.36 2d9yA4 PRO 56 HB2 -0.07 -0.03 0.10 -0.04 2.28 2.24 2d9yA4 PRO 56 HB3 -0.09 0.07 0.10 -0.04 2.02 2.05 2d9yA4 PRO 56 HG2 -0.09 -0.02 0.15 -0.04 2.03 2.03 2d9yA4 PRO 56 HG3 -0.04 0.07 0.08 -0.04 2.03 2.09 2d9yA4 PRO 56 HD2 -0.21 0.11 0.19 -0.04 3.68 3.73 2d9yA4 PRO 56 HD3 -0.14 0.16 -0.02 -0.04 3.65 3.61 2d9yA4 LEU 57 H -0.19 0.31 0.04 -0.55 8.37 7.97 2d9yA4 LEU 57 HA -0.34 0.05 0.64 -0.75 4.35 3.94 2d9yA4 LEU 57 HB2 -0.09 0.01 -0.15 -0.04 1.64 1.37 2d9yA4 LEU 57 HB3 -0.02 0.07 -0.07 -0.04 1.64 1.59 2d9yA4 LEU 57 HG -0.28 0.10 -0.28 -0.04 1.64 1.15 2d9yA4 LEU 57 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2d9yA4 LEU 57 HD23 -0.29 -0.02 -0.25 -0.04 0.89 0.28 2d9yA4 LEU 58 H 0.12 0.17 -0.43 -0.55 8.37 7.68 2d9yA4 LEU 58 HA 0.08 0.18 0.46 -0.75 4.35 4.32 2d9yA4 LEU 58 HB2 0.09 0.02 0.08 -0.04 1.64 1.78 2d9yA4 LEU 58 HB3 0.23 -0.17 0.15 -0.04 1.64 1.81 2d9yA4 LEU 58 HG 0.15 -0.01 -0.13 -0.04 1.64 1.60 2d9yA4 LEU 58 HD13 0.07 0.04 -0.02 -0.04 0.93 0.97 2d9yA4 LEU 58 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 2d9yA4 SER 59 H 0.41 -0.05 0.02 -0.55 8.46 8.30 2d9yA4 SER 59 HA 0.12 0.71 0.93 -0.75 4.49 5.49 2d9yA4 SER 59 HB2 0.02 0.03 0.19 -0.04 3.95 4.14 2d9yA4 SER 59 HB3 0.09 0.02 -0.07 -0.04 3.93 3.92 2d9yA4 PHE 60 H 0.50 0.07 -0.28 -0.55 8.34 8.08 2d9yA4 PHE 60 HA 0.14 -0.01 0.34 -0.75 4.62 4.34 2d9yA4 PHE 60 HB2 0.09 0.03 -0.10 -0.04 3.15 3.13 2d9yA4 PHE 60 HB3 0.10 -0.03 -0.30 -0.04 3.06 2.78 2d9yA4 PHE 60 HD2 0.16 -0.09 -0.16 -0.04 7.28 7.14 2d9yA4 PHE 60 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 2d9yA4 PHE 60 HZ 0.04 -0.05 -0.01 -0.04 7.32 7.27 2d9yA4 ARG 61 H 0.09 0.46 0.01 -0.55 8.46 8.47 2d9yA4 ARG 61 HA 0.08 0.21 0.92 -0.75 4.34 4.79 2d9yA4 ARG 61 HB2 -0.01 0.05 0.07 -0.04 1.90 1.97 2d9yA4 ARG 61 HB3 0.00 -0.09 0.29 -0.04 1.80 1.95 2d9yA4 ARG 61 HG2 0.03 -0.05 -0.17 -0.04 1.67 1.44 2d9yA4 ARG 61 HG3 0.02 0.05 -0.01 -0.04 1.67 1.70 2d9yA4 ARG 61 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.11 2d9yA4 ARG 61 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 2d9yA4 VAL 62 H 0.11 0.29 0.04 -0.55 8.24 8.13 2d9yA4 VAL 62 HA 0.16 0.26 0.79 -0.75 4.13 4.58 2d9yA4 VAL 62 HB 0.12 0.13 0.03 -0.04 2.12 2.36 2d9yA4 VAL 62 HG13 0.30 -0.03 -0.28 -0.04 0.97 0.92 2d9yA4 VAL 62 HG23 0.20 -0.02 -0.37 -0.04 0.95 0.72 2d9yA4 ALA 63 H 0.15 0.52 0.30 -0.55 8.40 8.83 2d9yA4 ALA 63 HA 0.08 0.04 0.44 -0.75 4.34 4.16 2d9yA4 ALA 63 HB3 0.06 0.04 -0.13 -0.04 1.41 1.33 2d9yA4 ALA 64 H 0.09 0.12 0.14 -0.55 8.40 8.20 2d9yA4 ALA 64 HA 0.19 0.08 0.59 -0.75 4.34 4.45 2d9yA4 ALA 64 HB3 0.09 -0.00 0.14 -0.04 1.41 1.59 2d9yA4 VAL 65 H 0.16 0.45 0.37 -0.55 8.24 8.68 2d9yA4 VAL 65 HA 0.13 0.06 0.38 -0.75 4.13 3.95 2d9yA4 VAL 65 HB 0.21 -0.03 0.03 -0.04 2.12 2.29 2d9yA4 VAL 65 HG13 0.33 0.01 -0.26 -0.04 0.97 1.01 2d9yA4 VAL 65 HG23 0.10 0.06 -0.07 -0.04 0.95 1.01 2d9yA4 GLN 66 H 0.13 0.10 0.14 -0.55 8.47 8.30 2d9yA4 GLN 66 HA 0.05 0.29 0.81 -0.75 4.36 4.76 2d9yA4 GLN 66 HB2 0.07 0.02 0.06 -0.04 2.15 2.26 2d9yA4 GLN 66 HB3 0.05 -0.13 0.02 -0.04 2.02 1.92 2d9yA4 GLN 66 HG2 0.04 0.05 0.02 -0.04 2.40 2.47 2d9yA4 GLN 66 HG3 0.05 0.08 -0.07 -0.04 2.39 2.41 2d9yA4 GLN 66 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 2d9yA4 GLN 66 HE22 0.03 0.03 -0.03 -0.04 7.69 7.67 2d9yA4 PRO 67 HA 0.02 0.04 0.41 -0.51 4.44 4.41 2d9yA4 PRO 67 HB2 0.01 0.06 0.09 -0.04 2.28 2.39 2d9yA4 PRO 67 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2d9yA4 PRO 67 HG2 0.02 0.06 -0.00 -0.04 2.03 2.06 2d9yA4 PRO 67 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 2d9yA4 PRO 67 HD2 0.03 0.12 0.20 -0.04 3.68 3.99 2d9yA4 PRO 67 HD3 0.03 0.22 0.20 -0.04 3.65 4.05 2d9yA4 SER 68 H 0.04 0.05 -0.79 -0.55 8.46 7.22 2d9yA4 SER 68 HA 0.01 0.23 0.87 -0.75 4.49 4.84 2d9yA4 SER 68 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 2d9yA4 SER 68 HB3 0.02 0.03 -0.06 -0.04 3.93 3.87 2d9yA4 ASP 69 H 0.04 0.21 -0.19 -0.55 8.40 7.91 2d9yA4 ASP 69 HA 0.03 0.28 0.84 -0.75 4.63 5.03 2d9yA4 ASP 69 HB2 0.12 0.08 0.09 -0.04 2.71 2.96 2d9yA4 ASP 69 HB3 0.10 0.06 0.06 -0.04 2.70 2.88 2d9yA4 ASN 70 H 0.01 0.03 -0.14 -0.55 8.53 7.88 2d9yA4 ASN 70 HA -0.00 0.02 0.21 -0.75 4.76 4.23 2d9yA4 ASN 70 HB2 -0.03 -0.03 -0.33 -0.04 2.88 2.44 2d9yA4 ASN 70 HB3 -0.07 0.20 0.20 -0.04 2.79 3.07 2d9yA4 ASN 70 HD21 -0.06 0.05 0.03 -0.04 7.03 7.01 2d9yA4 ASN 70 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.66 2d9yA4 ILE 71 H 0.03 -0.07 -0.19 -0.55 8.25 7.47 2d9yA4 ILE 71 HA 0.17 0.25 0.59 -0.75 4.18 4.44 2d9yA4 ILE 71 HB 0.08 -0.11 0.03 -0.04 1.89 1.86 2d9yA4 ILE 71 HG12 0.10 -0.08 -0.21 -0.04 1.49 1.27 2d9yA4 ILE 71 HG13 0.28 -0.02 -0.11 -0.04 1.21 1.32 2d9yA4 ILE 71 HG23 0.13 -0.03 -0.16 -0.04 0.93 0.83 2d9yA4 ILE 71 HD13 -0.11 0.06 -0.23 -0.04 0.88 0.57 2d9yA4 SER 72 H 0.02 0.01 0.01 -0.55 8.46 7.95 2d9yA4 SER 72 HA -0.03 -0.01 0.24 -0.75 4.49 3.94 2d9yA4 SER 72 HB2 0.01 0.21 -0.43 -0.04 3.95 3.71 2d9yA4 SER 72 HB3 -0.02 0.00 0.19 -0.04 3.93 4.06 2d9yA4 ARG 73 H -0.08 0.05 -0.28 -0.55 8.46 7.59 2d9yA4 ARG 73 HA -0.23 0.13 0.74 -0.75 4.34 4.22 2d9yA4 ARG 73 HB2 -0.44 -0.09 -0.19 -0.04 1.90 1.14 2d9yA4 ARG 73 HB3 -0.60 0.07 -0.16 -0.04 1.80 1.07 2d9yA4 ARG 73 HG2 -0.36 0.06 0.00 -0.04 1.67 1.34 2d9yA4 ARG 73 HG3 -0.36 0.19 -0.33 -0.04 1.67 1.13 2d9yA4 ARG 73 HD2 -1.20 -0.02 -0.12 -0.04 3.22 1.84 2d9yA4 ARG 73 HD3 -2.14 -0.06 -0.15 -0.04 3.22 0.83 2d9yA4 LYS 74 H -0.25 0.16 0.03 -0.55 8.42 7.81 2d9yA4 LYS 74 HA -0.23 0.02 0.43 -0.75 4.32 3.79 2d9yA4 LYS 74 HB2 -0.44 0.05 0.08 -0.04 1.87 1.52 2d9yA4 LYS 74 HB3 -1.08 -0.00 0.01 -0.04 1.79 0.67 2d9yA4 LYS 74 HG2 -0.19 -0.01 0.01 -0.04 1.46 1.23 2d9yA4 LYS 74 HG3 -0.19 0.03 0.00 -0.04 1.46 1.26 2d9yA4 LYS 74 HD2 -0.15 0.03 0.01 -0.04 1.69 1.53 2d9yA4 LYS 74 HD3 -0.25 -0.02 0.02 -0.04 1.68 1.38 2d9yA4 LYS 74 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 2d9yA4 LYS 74 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 2d9yA4 HIS 75 H -0.18 0.10 0.16 -0.55 8.41 7.95 2d9yA4 HIS 75 HA 0.06 -0.03 0.33 -0.75 4.63 4.25 2d9yA4 HIS 75 HB2 -0.01 0.47 0.03 -0.04 3.26 3.71 2d9yA4 HIS 75 HB3 0.06 -0.10 -0.05 -0.04 3.20 3.07 2d9yA4 HIS 75 HD2 -0.04 0.28 -0.26 -0.04 6.97 6.90 2d9yA4 HIS 75 HE1 -0.00 0.03 0.01 -0.04 7.75 7.74 2d9yA4 THR 76 H 0.05 0.09 -0.06 -0.55 8.28 7.82 2d9yA4 THR 76 HA 0.03 0.10 1.15 -0.75 4.39 4.91 2d9yA4 THR 76 HB -0.03 -0.05 0.04 -0.04 4.32 4.23 2d9yA4 THR 76 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 2d9yA4 PHE 77 H -0.31 0.78 0.40 -0.55 8.34 8.65 2d9yA4 PHE 77 HA 0.09 0.04 1.08 -0.75 4.62 5.08 2d9yA4 PHE 77 HB2 0.11 0.07 -0.11 -0.04 3.15 3.18 2d9yA4 PHE 77 HB3 0.10 -0.08 -0.30 -0.04 3.06 2.74 2d9yA4 PHE 77 HD2 0.17 -0.04 -0.28 -0.04 7.28 7.09 2d9yA4 PHE 77 HE2 -0.08 -0.02 -0.19 -0.04 7.38 7.05 2d9yA4 PHE 77 HZ -0.68 -0.01 -0.20 -0.04 7.32 6.38 2d9yA4 LYS 78 H 0.13 0.81 0.34 -0.55 8.42 9.15 2d9yA4 LYS 78 HA -0.46 0.09 1.05 -0.75 4.32 4.24 2d9yA4 LYS 78 HB2 -1.47 0.15 -0.00 -0.04 1.87 0.51 2d9yA4 LYS 78 HB3 -0.47 -0.08 -0.08 -0.04 1.79 1.12 2d9yA4 LYS 78 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.28 2d9yA4 LYS 78 HG3 -0.12 0.05 -0.04 -0.04 1.46 1.32 2d9yA4 LYS 78 HD2 -0.30 0.07 -0.12 -0.04 1.69 1.30 2d9yA4 LYS 78 HD3 0.14 -0.11 -0.03 -0.04 1.68 1.64 2d9yA4 LYS 78 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 2d9yA4 LYS 78 HE3 -0.03 0.05 -0.09 -0.04 2.99 2.87 2d9yA4 ALA 79 H -0.36 0.73 0.09 -0.55 8.40 8.31 2d9yA4 ALA 79 HA 0.11 0.42 0.79 -0.75 4.34 4.90 2d9yA4 ALA 79 HB3 0.27 -0.03 -0.16 -0.04 1.41 1.45 2d9yA4 GLU 80 H 0.02 0.70 0.20 -0.55 8.60 8.98 2d9yA4 GLU 80 HA -0.02 0.10 0.99 -0.75 4.29 4.60 2d9yA4 GLU 80 HB2 -0.06 -0.02 0.00 -0.04 2.09 1.97 2d9yA4 GLU 80 HB3 -0.04 0.05 0.13 -0.04 1.99 2.09 2d9yA4 GLU 80 HG2 -0.07 -0.04 -0.18 -0.04 2.34 2.00 2d9yA4 GLU 80 HG3 -0.09 0.19 -0.22 -0.04 2.34 2.17 2d9yA4 HIS 81 H -0.22 0.43 0.29 -0.55 8.41 8.35 2d9yA4 HIS 81 HA -0.56 0.21 0.80 -0.75 4.63 4.33 2d9yA4 HIS 81 HB2 -3.95 0.06 0.06 -0.04 3.26 -0.61 2d9yA4 HIS 81 HB3 -0.85 -0.10 0.20 -0.04 3.20 2.41 2d9yA4 HIS 81 HD2 -0.14 -0.05 -0.14 -0.04 6.97 6.59 2d9yA4 HIS 81 HE1 -0.04 0.08 0.03 -0.04 7.75 7.78 2d9yA4 ALA 82 H -1.69 0.17 0.10 -0.55 8.40 6.43 2d9yA4 ALA 82 HA -0.30 0.11 0.35 -0.75 4.34 3.74 2d9yA4 ALA 82 HB3 -0.44 0.02 0.09 -0.04 1.41 1.04 2d9yA4 GLY 83 H 0.12 -0.16 -0.16 -0.55 8.43 7.69 2d9yA4 GLY 83 HA2 -0.02 0.16 0.32 -0.51 4.01 3.96 2d9yA4 GLY 83 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 2d9yA4 VAL 84 H 0.19 -0.09 0.04 -0.55 8.24 7.82 2d9yA4 VAL 84 HA 0.04 0.22 0.77 -0.75 4.13 4.40 2d9yA4 VAL 84 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 2d9yA4 VAL 84 HG13 -0.11 -0.00 0.03 -0.04 0.97 0.85 2d9yA4 VAL 84 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2d9yA4 ARG 85 H 0.02 0.06 0.14 -0.55 8.46 8.12 2d9yA4 ARG 85 HA -0.01 0.12 0.35 -0.75 4.34 4.05 2d9yA4 ARG 85 HB2 0.05 0.18 -0.32 -0.04 1.90 1.78 2d9yA4 ARG 85 HB3 0.20 -0.04 -0.13 -0.04 1.80 1.79 2d9yA4 ARG 85 HG2 -0.44 -0.03 -0.08 -0.04 1.67 1.08 2d9yA4 ARG 85 HG3 -0.12 0.03 0.13 -0.04 1.67 1.66 2d9yA4 ARG 85 HD2 -0.05 0.06 0.01 -0.04 3.22 3.21 2d9yA4 ARG 85 HD3 -0.27 -0.02 -0.04 -0.04 3.22 2.85 2d9yA4 THR 86 H -0.07 0.22 0.05 -0.55 8.28 7.94 2d9yA4 THR 86 HA 0.12 0.33 1.13 -0.75 4.39 5.22 2d9yA4 THR 86 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 2d9yA4 THR 86 HG23 -0.25 0.02 -0.30 -0.04 1.22 0.65 2d9yA4 TYR 87 H 0.38 0.33 0.16 -0.55 8.29 8.61 2d9yA4 TYR 87 HA -0.08 0.13 0.57 -0.75 4.56 4.42 2d9yA4 TYR 87 HB2 -0.19 -0.01 0.01 -0.04 3.06 2.83 2d9yA4 TYR 87 HB3 -0.45 0.03 0.06 -0.04 2.98 2.57 2d9yA4 TYR 87 HD2 0.11 0.04 -0.05 -0.04 7.15 7.20 2d9yA4 TYR 87 HE2 0.09 0.01 -0.08 -0.04 6.85 6.83 2d9yA4 PHE 88 H -0.34 0.22 0.21 -0.55 8.34 7.88 2d9yA4 PHE 88 HA -0.43 0.13 1.00 -0.75 4.62 4.57 2d9yA4 PHE 88 HB2 -0.44 -0.03 0.05 -0.04 3.15 2.69 2d9yA4 PHE 88 HB3 -0.09 0.02 0.02 -0.04 3.06 2.97 2d9yA4 PHE 88 HD2 -0.08 -0.03 -0.20 -0.04 7.28 6.93 2d9yA4 PHE 88 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 2d9yA4 PHE 88 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 2d9yA4 PHE 89 H -0.20 0.84 0.40 -0.55 8.34 8.82 2d9yA4 PHE 89 HA -0.00 0.34 0.85 -0.75 4.62 5.05 2d9yA4 PHE 89 HB2 -2.00 -0.06 -0.07 -0.04 3.15 0.98 2d9yA4 PHE 89 HB3 -0.81 -0.03 -0.08 -0.04 3.06 2.10 2d9yA4 PHE 89 HD2 -0.41 0.02 -0.19 -0.04 7.28 6.65 2d9yA4 PHE 89 HE2 -0.15 0.01 -0.20 -0.04 7.38 7.00 2d9yA4 PHE 89 HZ -0.21 0.01 -0.17 -0.04 7.32 6.90 2d9yA4 SER 90 H 0.29 0.54 0.25 -0.55 8.46 9.00 2d9yA4 SER 90 HA -0.27 0.11 1.10 -0.75 4.49 4.68 2d9yA4 SER 90 HB2 -1.94 -0.00 -0.11 -0.04 3.95 1.85 2d9yA4 SER 90 HB3 -0.50 -0.04 0.08 -0.04 3.93 3.42 2d9yA4 ALA 91 H 0.11 0.63 0.35 -0.55 8.40 8.95 2d9yA4 ALA 91 HA 0.19 0.06 0.79 -0.75 4.34 4.62 2d9yA4 ALA 91 HB3 0.32 -0.01 0.10 -0.04 1.41 1.78 2d9yA4 GLU 92 H 0.17 0.14 0.22 -0.55 8.60 8.58 2d9yA4 GLU 92 HA -0.06 0.13 0.41 -0.75 4.29 4.03 2d9yA4 GLU 92 HB2 0.14 -0.08 0.15 -0.04 2.09 2.26 2d9yA4 GLU 92 HB3 0.05 0.02 0.06 -0.04 1.99 2.07 2d9yA4 GLU 92 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 2d9yA4 GLU 92 HG3 0.30 0.04 0.12 -0.04 2.34 2.76 2d9yA4 SER 93 H 0.09 -0.01 -0.03 -0.55 8.46 7.97 2d9yA4 SER 93 HA -0.11 0.34 0.93 -0.75 4.49 4.90 2d9yA4 SER 93 HB2 0.04 -0.04 0.09 -0.04 3.95 4.00 2d9yA4 SER 93 HB3 -0.05 -0.15 0.08 -0.04 3.93 3.77 2d9yA4 PRO 94 HA -0.36 0.10 0.46 -0.51 4.44 4.13 2d9yA4 PRO 94 HB2 -0.14 0.06 -0.01 -0.04 2.28 2.15 2d9yA4 PRO 94 HB3 -0.61 0.06 0.11 -0.04 2.02 1.55 2d9yA4 PRO 94 HG2 -0.16 0.01 0.10 -0.04 2.03 1.94 2d9yA4 PRO 94 HG3 -0.21 0.12 0.09 -0.04 2.03 1.99 2d9yA4 PRO 94 HD2 -0.19 0.09 0.25 -0.04 3.68 3.79 2d9yA4 PRO 94 HD3 -0.57 0.27 0.20 -0.04 3.65 3.51 2d9yA4 GLU 95 H -0.10 0.15 -0.12 -0.55 8.60 7.99 2d9yA4 GLU 95 HA -0.03 0.13 0.41 -0.75 4.29 4.05 2d9yA4 GLU 95 HB2 -0.02 0.07 0.02 -0.04 2.09 2.13 2d9yA4 GLU 95 HB3 -0.03 0.04 0.08 -0.04 1.99 2.04 2d9yA4 GLU 95 HG2 -0.01 -0.16 0.02 -0.04 2.34 2.15 2d9yA4 GLU 95 HG3 0.02 0.06 -0.16 -0.04 2.34 2.21 2d9yA4 GLU 96 H 0.03 0.05 -0.39 -0.55 8.60 7.75 2d9yA4 GLU 96 HA 0.06 0.12 0.44 -0.75 4.29 4.16 2d9yA4 GLU 96 HB2 0.18 0.01 0.12 -0.04 2.09 2.36 2d9yA4 GLU 96 HB3 0.42 0.05 -0.06 -0.04 1.99 2.36 2d9yA4 GLU 96 HG2 0.19 0.06 -0.00 -0.04 2.34 2.55 2d9yA4 GLU 96 HG3 0.11 -0.04 -0.03 -0.04 2.34 2.34 2d9yA4 GLN 97 H 0.13 0.37 -0.11 -0.55 8.47 8.30 2d9yA4 GLN 97 HA 0.17 0.03 0.25 -0.75 4.36 4.06 2d9yA4 GLN 97 HB2 0.24 0.20 0.13 -0.04 2.15 2.68 2d9yA4 GLN 97 HB3 0.11 0.05 0.14 -0.04 2.02 2.28 2d9yA4 GLN 97 HG2 0.09 -0.01 -0.42 -0.04 2.40 2.01 2d9yA4 GLN 97 HG3 0.44 0.04 -0.55 -0.04 2.39 2.28 2d9yA4 GLN 97 HE21 0.23 0.14 -0.25 -0.04 6.97 7.05 2d9yA4 GLN 97 HE22 0.13 0.01 0.02 -0.04 7.69 7.81 2d9yA4 GLU 98 H 0.01 0.36 -0.19 -0.55 8.60 8.24 2d9yA4 GLU 98 HA -0.05 0.02 0.31 -0.75 4.29 3.81 2d9yA4 GLU 98 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 2d9yA4 GLU 98 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.91 2d9yA4 GLU 98 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2d9yA4 GLU 98 HG3 0.02 0.06 0.08 -0.04 2.34 2.45 2d9yA4 ALA 99 H -0.05 0.32 -0.28 -0.55 8.40 7.84 2d9yA4 ALA 99 HA -0.12 0.00 0.34 -0.75 4.34 3.81 2d9yA4 ALA 99 HB3 -0.18 0.07 0.13 -0.04 1.41 1.39 2d9yA4 TRP 100 H -0.02 0.72 -0.27 -0.55 7.97 7.85 2d9yA4 TRP 100 HA -0.18 -0.04 0.43 -0.75 4.62 4.08 2d9yA4 TRP 100 HB2 -0.70 0.19 0.08 -0.04 3.23 2.76 2d9yA4 TRP 100 HB3 -0.54 -0.04 -0.15 -0.04 3.23 2.47 2d9yA4 TRP 100 HD1 -0.00 0.01 -0.27 -0.04 7.22 6.92 2d9yA4 TRP 100 HE1 0.03 -0.04 -0.18 -0.04 10.20 9.98 2d9yA4 TRP 100 HE3 -0.14 -0.05 -0.09 -0.04 7.59 7.27 2d9yA4 TRP 100 HZ2 -0.17 -0.02 -0.21 -0.04 7.44 7.00 2d9yA4 TRP 100 HZ3 -0.16 0.00 -0.12 -0.04 7.13 6.82 2d9yA4 TRP 100 HH2 -0.19 0.00 -0.32 -0.04 7.19 6.64 2d9yA4 ILE 101 H -0.36 0.64 -0.01 -0.55 8.25 7.98 2d9yA4 ILE 101 HA -0.09 -0.05 0.13 -0.75 4.18 3.42 2d9yA4 ILE 101 HB -0.10 0.12 0.07 -0.04 1.89 1.94 2d9yA4 ILE 101 HG12 -0.01 -0.06 -0.23 -0.04 1.49 1.15 2d9yA4 ILE 101 HG13 -0.51 0.13 -0.12 -0.04 1.21 0.67 2d9yA4 ILE 101 HG23 0.01 0.02 -0.17 -0.04 0.93 0.74 2d9yA4 ILE 101 HD13 0.04 -0.05 -0.21 -0.04 0.88 0.62 2d9yA4 GLN 102 H -0.08 0.38 -0.71 -0.55 8.47 7.51 2d9yA4 GLN 102 HA -0.02 0.11 0.63 -0.75 4.36 4.32 2d9yA4 GLN 102 HB2 -0.08 0.08 0.10 -0.04 2.15 2.22 2d9yA4 GLN 102 HB3 -0.04 -0.04 0.00 -0.04 2.02 1.90 2d9yA4 GLN 102 HG2 -0.03 -0.03 -0.11 -0.04 2.40 2.19 2d9yA4 GLN 102 HG3 -0.05 0.20 -0.08 -0.04 2.39 2.42 2d9yA4 GLN 102 HE21 -0.05 0.01 -0.10 -0.04 6.97 6.78 2d9yA4 GLN 102 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 2d9yA4 ALA 103 H -0.12 0.64 0.18 -0.55 8.40 8.56 2d9yA4 ALA 103 HA -0.10 0.02 0.39 -0.75 4.34 3.90 2d9yA4 ALA 103 HB3 -0.28 0.04 0.13 -0.04 1.41 1.26 2d9yA4 MET 104 H 0.07 0.41 0.01 -0.55 8.47 8.42 2d9yA4 MET 104 HA 0.05 0.06 0.42 -0.75 4.52 4.29 2d9yA4 MET 104 HB2 0.10 -0.00 -0.05 -0.04 2.15 2.16 2d9yA4 MET 104 HB3 0.30 -0.08 -0.01 -0.04 2.03 2.20 2d9yA4 MET 104 HG2 0.19 0.12 -0.32 -0.04 2.63 2.58 2d9yA4 MET 104 HG3 0.14 0.11 -0.53 -0.04 2.56 2.25 2d9yA4 MET 104 HE3 -0.29 -0.01 -0.19 -0.04 2.10 1.57 2d9yA4 GLY 105 H 0.04 0.16 -0.79 -0.55 8.43 7.29 2d9yA4 GLY 105 HA2 0.08 -0.06 0.38 -0.51 4.01 3.89 2d9yA4 GLY 105 HA3 0.04 0.30 0.39 -0.51 4.01 4.23 2d9yA4 GLU 106 H 0.01 0.67 -0.13 -0.55 8.60 8.59 2d9yA4 GLU 106 HA 0.01 0.01 0.48 -0.75 4.29 4.04 2d9yA4 GLU 106 HB2 -0.00 -0.08 0.09 -0.04 2.09 2.05 2d9yA4 GLU 106 HB3 -0.01 0.12 0.17 -0.04 1.99 2.22 2d9yA4 GLU 106 HG2 -0.01 0.20 0.17 -0.04 2.34 2.66 2d9yA4 GLU 106 HG3 -0.00 -0.03 -0.28 -0.04 2.34 1.99 2d9yA4 ALA 107 H 0.01 0.26 -0.19 -0.55 8.40 7.93 2d9yA4 ALA 107 HA 0.01 -0.05 0.42 -0.75 4.34 3.97 2d9yA4 ALA 107 HB3 0.01 -0.03 0.16 -0.04 1.41 1.51 2d9yA4 ALA 108 H 0.05 0.15 -0.75 -0.55 8.40 7.30 2d9yA4 ALA 108 HA 0.09 0.36 0.44 -0.75 4.34 4.48 2d9yA4 ALA 108 HB3 0.12 -0.04 -0.05 -0.04 1.41 1.40 2d9yA4 ARG 109 H 0.04 0.27 -0.10 -0.55 8.46 8.12 2d9yA4 ARG 109 HA 0.03 -0.05 0.50 -0.75 4.34 4.07 2d9yA4 ARG 109 HB2 0.02 -0.12 0.11 -0.04 1.90 1.87 2d9yA4 ARG 109 HB3 0.02 0.00 0.23 -0.04 1.80 2.01 2d9yA4 ARG 109 HG2 0.02 0.20 0.02 -0.04 1.67 1.86 2d9yA4 ARG 109 HG3 0.01 -0.13 -0.27 -0.04 1.67 1.24 2d9yA4 ARG 109 HD2 0.01 -0.06 0.04 -0.04 3.22 3.16 2d9yA4 ARG 109 HD3 0.01 -0.05 0.14 -0.04 3.22 3.27 2d9yA4 VAL 110 H 0.02 0.10 0.21 -0.55 8.24 8.01 2d9yA4 VAL 110 HA 0.02 0.20 0.97 -0.75 4.13 4.57 2d9yA4 VAL 110 HB 0.03 0.16 -0.02 -0.04 2.12 2.24 2d9yA4 VAL 110 HG13 0.02 -0.04 0.07 -0.04 0.97 0.97 2d9yA4 VAL 110 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 2d9yA4 GLN 111 H 0.01 0.21 0.13 -0.55 8.47 8.28 2d9yA4 GLN 111 HA 0.01 0.14 0.87 -0.75 4.36 4.62 2d9yA4 GLN 111 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 2d9yA4 GLN 111 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2d9yA4 GLN 111 HG2 0.00 0.03 -0.16 -0.04 2.40 2.24 2d9yA4 GLN 111 HG3 0.00 0.00 -0.00 -0.04 2.39 2.35 2d9yA4 GLN 111 HE21 0.00 0.05 -0.18 -0.04 6.97 6.80 2d9yA4 GLN 111 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 2d9yA4 SER 112 H 0.01 0.19 0.14 -0.55 8.46 8.24 2d9yA4 SER 112 HA 0.01 0.12 0.83 -0.75 4.49 4.69 2d9yA4 SER 112 HB2 0.00 0.00 0.19 -0.04 3.95 4.10 2d9yA4 SER 112 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 2d9yA4 GLY 113 H 0.01 0.19 0.00 -0.55 8.43 8.08 2d9yA4 GLY 113 HA2 0.00 0.11 0.40 -0.51 4.01 4.01 2d9yA4 GLY 113 HA3 0.00 0.06 0.35 -0.51 4.01 3.92 2d9yA4 PRO 114 HA 0.01 0.07 0.47 -0.51 4.44 4.48 2d9yA4 PRO 114 HB2 0.00 0.06 0.11 -0.04 2.28 2.41 2d9yA4 PRO 114 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2d9yA4 PRO 114 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 2d9yA4 PRO 114 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 2d9yA4 PRO 114 HD2 0.00 0.14 0.08 -0.04 3.68 3.86 2d9yA4 PRO 114 HD3 0.00 0.08 0.10 -0.04 3.65 3.80 2d9yA4 SER 115 H 0.00 0.28 0.30 -0.55 8.46 8.50 2d9yA4 SER 115 HA 0.00 0.04 0.29 -0.75 4.49 4.07 2d9yA4 SER 115 HB2 0.00 0.12 -0.28 -0.04 3.95 3.76 2d9yA4 SER 115 HB3 0.00 -0.03 0.24 -0.04 3.93 4.11 2d9yA4 SER 116 H 0.00 0.21 -0.50 -0.55 8.46 7.63 2d9yA4 SER 116 HA 0.00 0.14 0.58 -0.75 4.49 4.46 2d9yA4 SER 116 HB2 0.00 -0.03 -0.16 -0.04 3.95 3.72 2d9yA4 SER 116 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2d9yA4 GLY 117 H 0.00 0.37 -0.05 -0.55 8.43 8.21 2d9yA4 GLY 117 HA2 0.00 0.21 0.56 -0.51 4.01 4.27 2d9yA4 GLY 117 HA3 0.00 0.04 0.05 -0.51 4.01 3.59