============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 4 1.040 3.930 6.393 -0.419 -99.200 -91.000 TRP6 4 1.020 4.351 7.398 1.688 -99.200 -91.000 TYR 11 0.840 8.639 9.967 -6.953 -99.200 -91.000 HIS 21 0.900 13.440 -3.053 0.323 -99.200 -91.000 HIS 22 0.900 16.871 -2.106 -5.931 -99.200 -91.000 TYR 34 0.840 21.184 11.790 -4.266 -99.200 -91.000 HIS 36 0.900 21.756 12.736 0.224 -99.200 -91.000 TRP 37 1.040 22.421 12.382 8.701 -99.200 -91.000 TRP6 37 1.020 23.563 14.394 9.201 -99.200 -91.000 PHE 38 1.000 15.663 14.545 5.368 -99.200 -91.000 TYR 42 0.840 16.982 15.965 14.254 -99.200 -91.000 PHE 57 1.000 9.701 11.963 8.121 -99.200 -91.000 HIS 68 0.900 26.549 11.863 9.946 -99.200 -91.000 HIS 78 0.900 19.397 6.510 16.810 -99.200 -91.000 TYR 79 0.840 23.137 6.903 8.831 -99.200 -91.000 PHE 83 1.000 18.386 4.892 -3.599 -99.200 -91.000 PHE 86 1.000 15.605 8.571 -10.694 -99.200 -91.000 HIS 90 0.900 15.452 4.650 -14.092 -99.200 -91.000 TYR 92 0.840 20.725 7.605 -9.449 -99.200 -91.000 PHE 94 1.000 21.642 2.537 -6.321 -99.200 -91.000 TYR 110 0.840 16.607 4.017 3.963 -99.200 -91.000 TYR 112 0.840 22.403 2.139 10.280 -99.200 -91.000 PHE 117 1.000 8.136 4.549 2.414 -99.200 -91.000 HIS 123 0.900 13.061 20.620 -2.468 -99.200 -91.000 HIS 136 0.900 1.283 7.360 2.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4yA1 ALA 1 HA 0.02 -0.08 0.17 -0.75 4.34 3.70 1r4yA1 ALA 1 HB3 0.02 -0.01 0.04 -0.04 1.41 1.41 1r4yA1 VAL 2 H 0.16 0.20 0.10 -0.55 8.24 8.15 1r4yA1 VAL 2 HA 0.08 0.04 0.42 -0.75 4.13 3.92 1r4yA1 VAL 2 HB 0.03 0.04 0.13 -0.04 2.12 2.28 1r4yA1 VAL 2 HG13 0.19 -0.00 0.02 -0.04 0.97 1.13 1r4yA1 VAL 2 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.77 1r4yA1 THR 3 H 0.08 0.15 0.16 -0.55 8.28 8.11 1r4yA1 THR 3 HA 0.25 0.01 0.76 -0.75 4.39 4.65 1r4yA1 THR 3 HB 0.06 0.02 0.18 -0.04 4.32 4.54 1r4yA1 THR 3 HG23 0.08 0.01 -0.14 -0.04 1.22 1.13 1r4yA1 TRP 4 H 0.60 0.59 0.26 -0.55 7.97 8.87 1r4yA1 TRP 4 HA 0.16 0.09 0.58 -0.75 4.62 4.70 1r4yA1 TRP 4 HB2 0.20 0.11 0.08 -0.04 3.23 3.58 1r4yA1 TRP 4 HB3 0.15 -0.04 -0.04 -0.04 3.23 3.26 1r4yA1 TRP 4 HD1 0.08 0.16 0.05 -0.04 7.22 7.47 1r4yA1 TRP 4 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 1r4yA1 TRP 4 HE3 0.06 -0.05 -0.03 -0.04 7.59 7.53 1r4yA1 TRP 4 HZ2 -0.50 0.04 -0.05 -0.04 7.44 6.88 1r4yA1 TRP 4 HZ3 -0.02 0.09 0.12 -0.04 7.13 7.28 1r4yA1 TRP 4 HH2 -0.33 0.21 0.00 -0.04 7.19 7.04 1r4yA1 THR 5 H 0.20 0.28 0.11 -0.55 8.28 8.32 1r4yA1 THR 5 HA 0.30 0.24 0.76 -0.75 4.39 4.94 1r4yA1 THR 5 HB 0.08 0.09 -0.04 -0.04 4.32 4.41 1r4yA1 THR 5 HG23 0.06 -0.03 -0.21 -0.04 1.22 1.00 1r4yA1 CYS 6 H 0.29 0.38 -0.07 -0.55 8.50 8.56 1r4yA1 CYS 6 HA 0.11 0.18 0.75 -0.75 4.58 4.86 1r4yA1 CYS 6 HB2 0.16 -0.01 -0.15 -0.04 2.97 2.92 1r4yA1 CYS 6 HB3 0.08 0.05 -0.06 -0.04 2.97 3.00 1r4yA1 GLY 7 H 0.08 0.14 -0.27 -0.55 8.43 7.84 1r4yA1 GLY 7 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 1r4yA1 GLY 7 HA3 0.05 0.08 0.28 -0.51 4.01 3.91 1r4yA1 GLY 8 H 0.05 0.05 -0.22 -0.55 8.43 7.76 1r4yA1 GLY 8 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1r4yA1 GLY 8 HA3 0.07 0.17 0.54 -0.51 4.01 4.28 1r4yA1 LEU 9 H 0.08 0.22 0.01 -0.55 8.37 8.13 1r4yA1 LEU 9 HA -0.09 0.15 0.84 -0.75 4.35 4.50 1r4yA1 LEU 9 HB2 -0.08 0.01 0.06 -0.04 1.64 1.59 1r4yA1 LEU 9 HB3 -0.30 0.06 0.14 -0.04 1.64 1.51 1r4yA1 LEU 9 HG -0.01 0.09 -0.35 -0.04 1.64 1.33 1r4yA1 LEU 9 HD13 0.06 0.01 -0.01 -0.04 0.93 0.94 1r4yA1 LEU 9 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.85 1r4yA1 LEU 10 H -0.23 0.10 0.15 -0.55 8.37 7.84 1r4yA1 LEU 10 HA -0.11 0.19 0.71 -0.75 4.35 4.39 1r4yA1 LEU 10 HB2 -0.09 -0.01 -0.00 -0.04 1.64 1.49 1r4yA1 LEU 10 HB3 -0.02 0.00 0.03 -0.04 1.64 1.62 1r4yA1 LEU 10 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 1r4yA1 LEU 10 HD13 -0.02 0.00 -0.25 -0.04 0.93 0.62 1r4yA1 LEU 10 HD23 -0.06 0.01 0.05 -0.04 0.89 0.84 1r4yA1 TYR 11 H 0.11 0.51 0.07 -0.55 8.29 8.43 1r4yA1 TYR 11 HA 0.06 0.09 0.62 -0.75 4.56 4.58 1r4yA1 TYR 11 HB2 0.18 -0.02 -0.11 -0.04 3.06 3.07 1r4yA1 TYR 11 HB3 0.06 -0.02 -0.11 -0.04 2.98 2.87 1r4yA1 TYR 11 HD2 0.05 -0.06 -0.23 -0.04 7.15 6.86 1r4yA1 TYR 11 HE2 -0.00 -0.05 -0.02 -0.04 6.85 6.74 1r4yA1 ASN 12 H 0.10 0.21 0.08 -0.55 8.53 8.37 1r4yA1 ASN 12 HA 0.16 0.10 0.61 -0.75 4.76 4.87 1r4yA1 ASN 12 HB2 0.06 0.10 0.15 -0.04 2.88 3.14 1r4yA1 ASN 12 HB3 0.06 0.01 0.19 -0.04 2.79 3.01 1r4yA1 ASN 12 HD21 0.10 0.15 0.10 -0.04 7.03 7.34 1r4yA1 ASN 12 HD22 0.04 0.16 0.08 -0.04 7.74 7.98 1r4yA1 GLN 13 H 0.24 0.60 0.31 -0.55 8.47 9.07 1r4yA1 GLN 13 HA -0.26 0.02 0.34 -0.75 4.36 3.71 1r4yA1 GLN 13 HB2 0.00 0.06 0.11 -0.04 2.15 2.28 1r4yA1 GLN 13 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 1r4yA1 GLN 13 HG2 -0.26 0.04 -0.11 -0.04 2.40 2.02 1r4yA1 GLN 13 HG3 -0.74 -0.08 -0.08 -0.04 2.39 1.44 1r4yA1 GLN 13 HE21 -0.15 0.02 -0.03 -0.04 6.97 6.77 1r4yA1 GLN 13 HE22 -0.24 0.03 -0.02 -0.04 7.69 7.41 1r4yA1 ASN 14 H -0.01 0.16 -0.33 -0.55 8.53 7.80 1r4yA1 ASN 14 HA -0.13 0.09 0.38 -0.75 4.76 4.36 1r4yA1 ASN 14 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 1r4yA1 ASN 14 HB3 -0.02 0.05 -0.08 -0.04 2.79 2.71 1r4yA1 ASN 14 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1r4yA1 ASN 14 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1r4yA1 LYS 15 H 0.00 0.23 -0.24 -0.55 8.42 7.87 1r4yA1 LYS 15 HA -0.01 0.00 0.71 -0.75 4.32 4.28 1r4yA1 LYS 15 HB2 0.05 -0.07 0.17 -0.04 1.87 1.98 1r4yA1 LYS 15 HB3 0.07 0.11 -0.05 -0.04 1.79 1.88 1r4yA1 LYS 15 HG2 0.09 0.02 0.06 -0.04 1.46 1.58 1r4yA1 LYS 15 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 1r4yA1 LYS 15 HD2 0.05 -0.09 0.05 -0.04 1.69 1.66 1r4yA1 LYS 15 HD3 0.06 0.16 -0.00 -0.04 1.68 1.86 1r4yA1 LYS 15 HE2 0.08 0.07 0.09 -0.04 2.99 3.19 1r4yA1 LYS 15 HE3 0.05 -0.07 0.01 -0.04 2.99 2.95 1r4yA1 ALA 16 H 0.02 0.69 -0.16 -0.55 8.40 8.40 1r4yA1 ALA 16 HA 0.02 0.01 0.23 -0.75 4.34 3.85 1r4yA1 ALA 16 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1r4yA1 GLU 17 H -0.09 0.52 -0.32 -0.55 8.60 8.17 1r4yA1 GLU 17 HA 0.03 0.11 0.56 -0.75 4.29 4.24 1r4yA1 GLU 17 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 1r4yA1 GLU 17 HB3 -0.08 -0.01 0.05 -0.04 1.99 1.90 1r4yA1 GLU 17 HG2 -0.25 0.12 0.24 -0.04 2.34 2.41 1r4yA1 GLU 17 HG3 -0.65 0.01 -0.07 -0.04 2.34 1.58 1r4yA1 SER 18 H -0.28 0.58 0.05 -0.55 8.46 8.26 1r4yA1 SER 18 HA -0.68 0.02 0.35 -0.75 4.49 3.43 1r4yA1 SER 18 HB2 -0.20 0.02 0.18 -0.04 3.95 3.91 1r4yA1 SER 18 HB3 -0.07 -0.08 0.29 -0.04 3.93 4.03 1r4yA1 ASN 19 H -0.10 0.57 0.10 -0.55 8.53 8.55 1r4yA1 ASN 19 HA -0.08 -0.03 0.37 -0.75 4.76 4.26 1r4yA1 ASN 19 HB2 0.09 -0.05 0.08 -0.04 2.88 2.96 1r4yA1 ASN 19 HB3 0.11 0.08 -0.04 -0.04 2.79 2.90 1r4yA1 ASN 19 HD21 0.32 0.02 -0.14 -0.04 7.03 7.19 1r4yA1 ASN 19 HD22 0.40 -0.03 0.12 -0.04 7.74 8.19 1r4yA1 SER 20 H -0.23 0.16 -1.00 -0.55 8.46 6.84 1r4yA1 SER 20 HA -1.24 0.00 0.58 -0.75 4.49 3.08 1r4yA1 SER 20 HB2 -0.24 -0.08 0.02 -0.04 3.95 3.61 1r4yA1 SER 20 HB3 -0.06 0.18 0.13 -0.04 3.93 4.13 1r4yA1 HIS 21 H -0.21 0.42 0.18 -0.55 8.41 8.26 1r4yA1 HIS 21 HA -0.21 -0.02 0.42 -0.75 4.63 4.06 1r4yA1 HIS 21 HB2 -0.10 0.11 0.22 -0.04 3.26 3.45 1r4yA1 HIS 21 HB3 -0.00 -0.06 0.00 -0.04 3.20 3.09 1r4yA1 HIS 21 HD2 -0.02 -0.03 -0.00 -0.04 6.97 6.87 1r4yA1 HIS 21 HE1 -0.12 -0.03 -0.04 -0.04 7.75 7.52 1r4yA1 HIS 22 H -0.50 0.19 -0.50 -0.55 8.41 7.06 1r4yA1 HIS 22 HA 0.07 0.02 0.59 -0.75 4.63 4.56 1r4yA1 HIS 22 HB2 0.37 0.03 -0.01 -0.04 3.26 3.61 1r4yA1 HIS 22 HB3 0.20 -0.08 0.05 -0.04 3.20 3.31 1r4yA1 HIS 22 HD2 0.10 -0.09 -0.12 -0.04 6.97 6.81 1r4yA1 HIS 22 HE1 0.15 -0.07 -0.10 -0.04 7.75 7.68 1r4yA1 ALA 23 H -0.47 0.09 -0.07 -0.55 8.40 7.40 1r4yA1 ALA 23 HA -0.44 -0.06 0.38 -0.75 4.34 3.47 1r4yA1 ALA 23 HB3 -1.26 -0.01 0.11 -0.04 1.41 0.20 1r4yA1 PRO 24 HA 0.06 0.08 0.48 -0.51 4.44 4.55 1r4yA1 PRO 24 HB2 0.11 0.04 -0.09 -0.04 2.28 2.30 1r4yA1 PRO 24 HB3 0.11 -0.00 0.08 -0.04 2.02 2.17 1r4yA1 PRO 24 HG2 0.17 0.04 -0.02 -0.04 2.03 2.18 1r4yA1 PRO 24 HG3 0.22 -0.03 0.06 -0.04 2.03 2.24 1r4yA1 PRO 24 HD2 0.10 0.10 0.20 -0.04 3.68 4.04 1r4yA1 PRO 24 HD3 0.36 0.06 0.18 -0.04 3.65 4.22 1r4yA1 LEU 25 H 0.05 0.13 0.16 -0.55 8.37 8.17 1r4yA1 LEU 25 HA 0.18 0.04 0.42 -0.75 4.35 4.24 1r4yA1 LEU 25 HB2 0.04 0.03 0.17 -0.04 1.64 1.83 1r4yA1 LEU 25 HB3 0.17 -0.04 0.12 -0.04 1.64 1.84 1r4yA1 LEU 25 HG 0.34 -0.04 -0.05 -0.04 1.64 1.85 1r4yA1 LEU 25 HD13 0.09 0.04 -0.05 -0.04 0.93 0.96 1r4yA1 LEU 25 HD23 -0.12 0.04 0.01 -0.04 0.89 0.77 1r4yA1 SER 26 H 0.23 0.31 0.20 -0.55 8.46 8.65 1r4yA1 SER 26 HA 0.21 -0.02 0.26 -0.75 4.49 4.19 1r4yA1 SER 26 HB2 0.13 0.08 -0.52 -0.04 3.95 3.60 1r4yA1 SER 26 HB3 0.10 -0.02 -0.35 -0.04 3.93 3.61 1r4yA1 ASP 27 H 0.01 0.10 -0.10 -0.55 8.40 7.87 1r4yA1 ASP 27 HA 0.25 0.03 0.36 -0.75 4.63 4.52 1r4yA1 ASP 27 HB2 -0.60 0.08 0.05 -0.04 2.71 2.21 1r4yA1 ASP 27 HB3 -0.27 -0.14 0.24 -0.04 2.70 2.49 1r4yA1 GLY 28 H 0.20 0.35 0.00 -0.55 8.43 8.44 1r4yA1 GLY 28 HA2 0.12 0.53 0.61 -0.51 4.01 4.76 1r4yA1 GLY 28 HA3 0.10 -0.10 0.42 -0.51 4.01 3.92 1r4yA1 LYS 29 H 0.12 0.25 -0.08 -0.55 8.42 8.16 1r4yA1 LYS 29 HA 0.06 0.12 0.50 -0.75 4.32 4.24 1r4yA1 LYS 29 HB2 0.08 -0.09 -0.37 -0.04 1.87 1.44 1r4yA1 LYS 29 HB3 0.07 -0.05 0.08 -0.04 1.79 1.85 1r4yA1 LYS 29 HG2 0.03 0.02 0.12 -0.04 1.46 1.59 1r4yA1 LYS 29 HG3 0.03 0.13 -0.21 -0.04 1.46 1.37 1r4yA1 LYS 29 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 1r4yA1 LYS 29 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.62 1r4yA1 LYS 29 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1r4yA1 LYS 29 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1r4yA1 THR 30 H 0.10 0.27 -0.03 -0.55 8.28 8.07 1r4yA1 THR 30 HA 0.12 0.11 0.85 -0.75 4.39 4.72 1r4yA1 THR 30 HB 0.28 0.03 -0.07 -0.04 4.32 4.52 1r4yA1 THR 30 HG23 0.25 0.01 -0.38 -0.04 1.22 1.06 1r4yA1 GLY 31 H 0.07 0.13 0.18 -0.55 8.43 8.27 1r4yA1 GLY 31 HA2 0.03 -0.02 0.26 -0.51 4.01 3.78 1r4yA1 GLY 31 HA3 0.02 0.14 0.18 -0.51 4.01 3.83 1r4yA1 SER 32 H 0.06 0.36 -0.49 -0.55 8.46 7.85 1r4yA1 SER 32 HA 0.06 0.09 0.61 -0.75 4.49 4.50 1r4yA1 SER 32 HB2 0.06 0.19 0.04 -0.04 3.95 4.20 1r4yA1 SER 32 HB3 0.09 0.09 0.13 -0.04 3.93 4.19 1r4yA1 SER 33 H 0.16 0.18 -0.08 -0.55 8.46 8.18 1r4yA1 SER 33 HA -0.00 0.10 0.24 -0.75 4.49 4.07 1r4yA1 SER 33 HB2 -0.30 -0.05 0.05 -0.04 3.95 3.61 1r4yA1 SER 33 HB3 -0.08 0.27 0.27 -0.04 3.93 4.34 1r4yA1 TYR 34 H 0.13 0.06 0.10 -0.55 8.29 8.04 1r4yA1 TYR 34 HA 0.06 0.05 0.23 -0.75 4.56 4.15 1r4yA1 TYR 34 HB2 0.19 -0.03 0.09 -0.04 3.06 3.27 1r4yA1 TYR 34 HB3 0.04 0.02 0.04 -0.04 2.98 3.04 1r4yA1 TYR 34 HD2 0.08 0.02 -0.01 -0.04 7.15 7.21 1r4yA1 TYR 34 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.76 1r4yA1 PRO 35 HA 0.57 0.04 0.43 -0.51 4.44 4.96 1r4yA1 PRO 35 HB2 0.24 -0.00 0.17 -0.04 2.28 2.65 1r4yA1 PRO 35 HB3 0.47 0.00 0.06 -0.04 2.02 2.51 1r4yA1 PRO 35 HG2 0.17 0.14 0.03 -0.04 2.03 2.33 1r4yA1 PRO 35 HG3 -0.04 0.01 -0.02 -0.04 2.03 1.93 1r4yA1 PRO 35 HD2 0.20 0.11 0.07 -0.04 3.68 4.02 1r4yA1 PRO 35 HD3 0.17 0.05 0.49 -0.04 3.65 4.32 1r4yA1 HIS 36 H 0.37 0.45 0.33 -0.55 8.41 9.02 1r4yA1 HIS 36 HA 0.14 -0.05 0.54 -0.75 4.63 4.51 1r4yA1 HIS 36 HB2 0.04 -0.01 0.17 -0.04 3.26 3.42 1r4yA1 HIS 36 HB3 -0.03 0.18 -0.00 -0.04 3.20 3.31 1r4yA1 HIS 36 HD2 0.20 0.10 0.02 -0.04 6.97 7.24 1r4yA1 HIS 36 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 1r4yA1 TRP 37 H 0.31 0.15 0.14 -0.55 7.97 8.02 1r4yA1 TRP 37 HA 0.15 0.28 0.83 -0.75 4.62 5.12 1r4yA1 TRP 37 HB2 -0.08 0.02 0.11 -0.04 3.23 3.24 1r4yA1 TRP 37 HB3 -0.20 -0.02 0.13 -0.04 3.23 3.10 1r4yA1 TRP 37 HD1 0.24 0.27 -0.07 -0.04 7.22 7.61 1r4yA1 TRP 37 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 1r4yA1 TRP 37 HE3 -0.49 0.01 -0.02 -0.04 7.59 7.05 1r4yA1 TRP 37 HZ2 -0.10 -0.00 -0.22 -0.04 7.44 7.08 1r4yA1 TRP 37 HZ3 -0.26 0.04 -0.03 -0.04 7.13 6.84 1r4yA1 TRP 37 HH2 -0.12 0.26 -0.53 -0.04 7.19 6.76 1r4yA1 PHE 38 H -0.07 0.93 0.11 -0.55 8.34 8.76 1r4yA1 PHE 38 HA -0.59 0.12 0.71 -0.75 4.62 4.09 1r4yA1 PHE 38 HB2 -0.33 -0.02 -0.17 -0.04 3.15 2.59 1r4yA1 PHE 38 HB3 -0.25 0.03 -0.22 -0.04 3.06 2.58 1r4yA1 PHE 38 HD2 -0.21 0.04 -0.09 -0.04 7.28 6.98 1r4yA1 PHE 38 HE2 0.05 0.04 -0.09 -0.04 7.38 7.34 1r4yA1 PHE 38 HZ -0.03 0.03 -0.08 -0.04 7.32 7.20 1r4yA1 THR 39 H -1.52 0.29 -0.11 -0.55 8.28 6.39 1r4yA1 THR 39 HA -0.95 0.09 0.29 -0.75 4.39 3.07 1r4yA1 THR 39 HB -0.41 0.23 -0.07 -0.04 4.32 4.03 1r4yA1 THR 39 HG23 -1.77 0.04 -0.06 -0.04 1.22 -0.61 1r4yA1 ASN 40 H -1.17 0.07 -0.49 -0.55 8.53 6.39 1r4yA1 ASN 40 HA -1.65 -0.01 0.20 -0.75 4.76 2.55 1r4yA1 ASN 40 HB2 -0.84 0.17 -0.14 -0.04 2.88 2.02 1r4yA1 ASN 40 HB3 -0.18 0.17 0.24 -0.04 2.79 2.99 1r4yA1 ASN 40 HD21 0.21 -0.08 0.14 -0.04 7.03 7.25 1r4yA1 ASN 40 HD22 -0.12 0.00 0.05 -0.04 7.74 7.63 1r4yA1 GLY 41 H -0.28 -0.05 -0.66 -0.55 8.43 6.90 1r4yA1 GLY 41 HA2 -0.10 0.01 0.22 -0.51 4.01 3.63 1r4yA1 GLY 41 HA3 -0.10 0.18 0.71 -0.51 4.01 4.29 1r4yA1 TYR 42 H 0.19 0.28 -0.34 -0.55 8.29 7.87 1r4yA1 TYR 42 HA -0.01 0.12 0.32 -0.75 4.56 4.23 1r4yA1 TYR 42 HB2 0.05 0.10 0.05 -0.04 3.06 3.22 1r4yA1 TYR 42 HB3 0.13 -0.11 -0.06 -0.04 2.98 2.90 1r4yA1 TYR 42 HD2 -0.03 0.09 -0.17 -0.04 7.15 6.99 1r4yA1 TYR 42 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.76 1r4yA1 ASP 43 H 0.21 0.29 0.03 -0.55 8.40 8.38 1r4yA1 ASP 43 HA 0.13 0.18 0.71 -0.75 4.63 4.90 1r4yA1 ASP 43 HB2 0.09 0.08 0.10 -0.04 2.71 2.94 1r4yA1 ASP 43 HB3 0.11 -0.06 -0.08 -0.04 2.70 2.63 1r4yA1 GLY 44 H 0.29 0.08 -0.05 -0.55 8.43 8.21 1r4yA1 GLY 44 HA2 0.09 0.04 0.28 -0.51 4.01 3.91 1r4yA1 GLY 44 HA3 0.05 0.08 0.31 -0.51 4.01 3.95 1r4yA1 ASP 45 H 0.11 -0.03 0.10 -0.55 8.40 8.04 1r4yA1 ASP 45 HA 0.01 0.30 0.81 -0.75 4.63 4.99 1r4yA1 ASP 45 HB2 0.00 -0.08 0.03 -0.04 2.71 2.63 1r4yA1 ASP 45 HB3 0.02 -0.00 0.04 -0.04 2.70 2.72 1r4yA1 GLY 46 H 0.08 -0.04 0.18 -0.55 8.43 8.10 1r4yA1 GLY 46 HA2 0.10 0.06 0.43 -0.51 4.01 4.09 1r4yA1 GLY 46 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 1r4yA1 LYS 47 H 0.08 0.02 0.16 -0.55 8.42 8.13 1r4yA1 LYS 47 HA -0.05 0.13 0.42 -0.75 4.32 4.07 1r4yA1 LYS 47 HB2 -0.14 -0.03 0.14 -0.04 1.87 1.79 1r4yA1 LYS 47 HB3 0.07 0.02 0.15 -0.04 1.79 1.99 1r4yA1 LYS 47 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 1r4yA1 LYS 47 HG3 -0.04 0.06 -0.13 -0.04 1.46 1.31 1r4yA1 LYS 47 HD2 -0.04 0.05 -0.05 -0.04 1.69 1.61 1r4yA1 LYS 47 HD3 -0.04 0.01 -0.00 -0.04 1.68 1.61 1r4yA1 LYS 47 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1r4yA1 LYS 47 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 1r4yA1 LEU 48 H -0.65 0.08 0.06 -0.55 8.37 7.31 1r4yA1 LEU 48 HA -0.29 0.10 0.28 -0.75 4.35 3.69 1r4yA1 LEU 48 HB2 -0.27 -0.07 -0.03 -0.04 1.64 1.23 1r4yA1 LEU 48 HB3 -0.19 0.11 -0.09 -0.04 1.64 1.43 1r4yA1 LEU 48 HG -0.57 -0.03 -0.68 -0.04 1.64 0.32 1r4yA1 LEU 48 HD13 -0.86 -0.01 -0.06 -0.04 0.93 -0.04 1r4yA1 LEU 48 HD23 -0.15 0.05 -0.18 -0.04 0.89 0.58 1r4yA1 PRO 49 HA -0.04 0.06 0.41 -0.51 4.44 4.35 1r4yA1 PRO 49 HB2 -0.03 0.07 -0.11 -0.04 2.28 2.18 1r4yA1 PRO 49 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 1r4yA1 PRO 49 HG2 -0.04 0.09 -0.07 -0.04 2.03 1.97 1r4yA1 PRO 49 HG3 -0.03 0.01 -0.01 -0.04 2.03 1.96 1r4yA1 PRO 49 HD2 -0.10 0.12 0.10 -0.04 3.68 3.75 1r4yA1 PRO 49 HD3 -0.08 0.14 0.16 -0.04 3.65 3.83 1r4yA1 LYS 50 H -0.03 0.09 0.08 -0.55 8.42 8.01 1r4yA1 LYS 50 HA -0.03 0.03 0.43 -0.75 4.32 3.99 1r4yA1 LYS 50 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 1r4yA1 LYS 50 HB3 -0.02 -0.03 0.18 -0.04 1.79 1.89 1r4yA1 LYS 50 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.43 1r4yA1 LYS 50 HG3 -0.02 0.04 -0.17 -0.04 1.46 1.27 1r4yA1 LYS 50 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1r4yA1 LYS 50 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1r4yA1 LYS 50 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1r4yA1 LYS 50 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1r4yA1 GLY 51 H -0.04 0.29 0.29 -0.55 8.43 8.42 1r4yA1 GLY 51 HA2 -0.03 -0.07 0.37 -0.51 4.01 3.78 1r4yA1 GLY 51 HA3 -0.02 0.14 0.87 -0.51 4.01 4.48 1r4yA1 ARG 52 H -0.04 0.21 0.22 -0.55 8.46 8.30 1r4yA1 ARG 52 HA -0.04 0.03 0.35 -0.75 4.34 3.92 1r4yA1 ARG 52 HB2 -0.06 0.20 -0.14 -0.04 1.90 1.85 1r4yA1 ARG 52 HB3 -0.09 -0.01 -0.14 -0.04 1.80 1.51 1r4yA1 ARG 52 HG2 -0.08 -0.01 -0.10 -0.04 1.67 1.44 1r4yA1 ARG 52 HG3 -0.05 -0.06 0.13 -0.04 1.67 1.65 1r4yA1 ARG 52 HD2 -0.08 0.10 0.05 -0.04 3.22 3.25 1r4yA1 ARG 52 HD3 -0.08 -0.15 0.11 -0.04 3.22 3.07 1r4yA1 THR 53 H -0.04 0.21 0.07 -0.55 8.28 7.97 1r4yA1 THR 53 HA -0.05 0.18 0.83 -0.75 4.39 4.59 1r4yA1 THR 53 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 1r4yA1 THR 53 HG23 -0.03 0.01 0.00 -0.04 1.22 1.15 1r4yA1 PRO 54 HA -0.04 0.27 0.71 -0.51 4.44 4.87 1r4yA1 PRO 54 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 1r4yA1 PRO 54 HB3 0.03 0.17 0.12 -0.04 2.02 2.29 1r4yA1 PRO 54 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 1r4yA1 PRO 54 HG3 -0.06 0.02 0.01 -0.04 2.03 1.95 1r4yA1 PRO 54 HD2 -0.04 0.06 0.17 -0.04 3.68 3.82 1r4yA1 PRO 54 HD3 -0.08 0.13 0.02 -0.04 3.65 3.68 1r4yA1 ILE 55 H -0.03 0.20 0.13 -0.55 8.25 7.99 1r4yA1 ILE 55 HA -0.19 0.10 0.68 -0.75 4.18 4.02 1r4yA1 ILE 55 HB -0.17 -0.01 0.05 -0.04 1.89 1.72 1r4yA1 ILE 55 HG12 -0.02 0.15 -0.21 -0.04 1.49 1.37 1r4yA1 ILE 55 HG13 0.18 0.00 -0.04 -0.04 1.21 1.31 1r4yA1 ILE 55 HG23 -0.37 -0.01 -0.17 -0.04 0.93 0.33 1r4yA1 ILE 55 HD13 0.06 -0.04 -0.31 -0.04 0.88 0.54 1r4yA1 LYS 56 H -0.24 0.19 0.18 -0.55 8.42 7.99 1r4yA1 LYS 56 HA -0.19 0.05 0.76 -0.75 4.32 4.19 1r4yA1 LYS 56 HB2 -0.07 0.06 0.04 -0.04 1.87 1.86 1r4yA1 LYS 56 HB3 -0.09 0.02 0.11 -0.04 1.79 1.79 1r4yA1 LYS 56 HG2 -0.00 0.02 -0.13 -0.04 1.46 1.32 1r4yA1 LYS 56 HG3 0.02 -0.05 -0.31 -0.04 1.46 1.07 1r4yA1 LYS 56 HD2 0.06 -0.08 -0.02 -0.04 1.69 1.60 1r4yA1 LYS 56 HD3 0.01 0.05 -0.02 -0.04 1.68 1.69 1r4yA1 LYS 56 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1r4yA1 LYS 56 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1r4yA1 PHE 57 H 0.13 0.05 0.18 -0.55 8.34 8.15 1r4yA1 PHE 57 HA 0.12 0.24 0.80 -0.75 4.62 5.03 1r4yA1 PHE 57 HB2 0.08 -0.26 0.18 -0.04 3.15 3.12 1r4yA1 PHE 57 HB3 0.11 0.21 0.09 -0.04 3.06 3.43 1r4yA1 PHE 57 HD2 0.05 -0.03 -0.13 -0.04 7.28 7.14 1r4yA1 PHE 57 HE2 0.04 0.03 -0.14 -0.04 7.38 7.27 1r4yA1 PHE 57 HZ 0.26 -0.04 -0.08 -0.04 7.32 7.42 1r4yA1 GLY 58 H 0.27 -0.04 0.24 -0.55 8.43 8.36 1r4yA1 GLY 58 HA2 0.12 0.02 0.32 -0.51 4.01 3.96 1r4yA1 GLY 58 HA3 0.16 0.25 0.80 -0.51 4.01 4.71 1r4yA1 LYS 59 H 0.22 0.00 0.17 -0.55 8.42 8.27 1r4yA1 LYS 59 HA 0.09 0.23 0.95 -0.75 4.32 4.83 1r4yA1 LYS 59 HB2 0.06 0.02 0.18 -0.04 1.87 2.10 1r4yA1 LYS 59 HB3 0.04 -0.16 0.10 -0.04 1.79 1.74 1r4yA1 LYS 59 HG2 0.07 0.01 0.04 -0.04 1.46 1.54 1r4yA1 LYS 59 HG3 0.12 0.05 -0.21 -0.04 1.46 1.38 1r4yA1 LYS 59 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 1r4yA1 LYS 59 HD3 0.05 0.03 -0.05 -0.04 1.68 1.66 1r4yA1 LYS 59 HE2 0.14 -0.06 -0.05 -0.04 2.99 2.98 1r4yA1 LYS 59 HE3 0.21 0.07 0.01 -0.04 2.99 3.23 1r4yA1 SER 60 H 0.06 0.25 0.17 -0.55 8.46 8.39 1r4yA1 SER 60 HA 0.08 0.13 0.53 -0.75 4.49 4.48 1r4yA1 SER 60 HB2 0.05 0.04 0.09 -0.04 3.95 4.08 1r4yA1 SER 60 HB3 0.04 0.02 0.07 -0.04 3.93 4.02 1r4yA1 ASP 61 H 0.04 -0.08 -0.40 -0.55 8.40 7.42 1r4yA1 ASP 61 HA 0.01 0.22 0.69 -0.75 4.63 4.80 1r4yA1 ASP 61 HB2 -0.00 -0.08 0.09 -0.04 2.71 2.67 1r4yA1 ASP 61 HB3 -0.00 0.13 -0.04 -0.04 2.70 2.74 1r4yA1 CYS 62 H 0.00 -0.05 -0.02 -0.55 8.50 7.87 1r4yA1 CYS 62 HA -0.05 0.19 0.46 -0.75 4.58 4.43 1r4yA1 CYS 62 HB2 -0.17 -0.03 0.03 -0.04 2.97 2.76 1r4yA1 CYS 62 HB3 -0.49 0.05 0.02 -0.04 2.97 2.51 1r4yA1 ASP 63 H 0.13 0.09 -0.15 -0.55 8.40 7.93 1r4yA1 ASP 63 HA 0.23 0.06 0.46 -0.75 4.63 4.63 1r4yA1 ASP 63 HB2 0.17 -0.07 0.14 -0.04 2.71 2.91 1r4yA1 ASP 63 HB3 0.12 -0.08 0.08 -0.04 2.70 2.78 1r4yA1 ARG 64 H 0.09 -0.05 -0.71 -0.55 8.46 7.24 1r4yA1 ARG 64 HA 0.12 -0.06 0.35 -0.75 4.34 3.99 1r4yA1 ARG 64 HB2 0.07 -0.12 0.12 -0.04 1.90 1.93 1r4yA1 ARG 64 HB3 0.06 0.12 0.14 -0.04 1.80 2.08 1r4yA1 ARG 64 HG2 0.15 0.10 -0.32 -0.04 1.67 1.56 1r4yA1 ARG 64 HG3 0.21 0.20 -0.31 -0.04 1.67 1.72 1r4yA1 ARG 64 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 1r4yA1 ARG 64 HD3 -0.14 -0.06 -0.00 -0.04 3.22 2.98 1r4yA1 PRO 65 HA -0.02 0.12 0.34 -0.51 4.44 4.37 1r4yA1 PRO 65 HB2 0.15 0.19 0.05 -0.04 2.28 2.63 1r4yA1 PRO 65 HB3 0.34 -0.10 0.10 -0.04 2.02 2.32 1r4yA1 PRO 65 HG2 0.14 -0.01 0.10 -0.04 2.03 2.23 1r4yA1 PRO 65 HG3 0.15 -0.06 0.11 -0.04 2.03 2.19 1r4yA1 PRO 65 HD2 0.14 0.07 0.17 -0.04 3.68 4.02 1r4yA1 PRO 65 HD3 0.14 0.05 0.24 -0.04 3.65 4.04 1r4yA1 PRO 66 HA -0.20 0.27 0.41 -0.51 4.44 4.40 1r4yA1 PRO 66 HB2 0.08 -0.08 0.07 -0.04 2.28 2.30 1r4yA1 PRO 66 HB3 0.02 -0.02 0.22 -0.04 2.02 2.19 1r4yA1 PRO 66 HG2 -0.01 -0.06 -0.06 -0.04 2.03 1.86 1r4yA1 PRO 66 HG3 -0.45 0.12 0.10 -0.04 2.03 1.75 1r4yA1 PRO 66 HD2 -0.36 0.13 0.13 -0.04 3.68 3.54 1r4yA1 PRO 66 HD3 -1.38 0.26 0.23 -0.04 3.65 2.72 1r4yA1 LYS 67 H -0.29 0.10 -0.26 -0.55 8.42 7.41 1r4yA1 LYS 67 HA -0.17 0.21 0.80 -0.75 4.32 4.40 1r4yA1 LYS 67 HB2 -0.34 0.17 -0.08 -0.04 1.87 1.58 1r4yA1 LYS 67 HB3 -0.43 -0.27 0.12 -0.04 1.79 1.16 1r4yA1 LYS 67 HG2 -0.07 -0.16 0.05 -0.04 1.46 1.24 1r4yA1 LYS 67 HG3 -0.13 0.06 0.04 -0.04 1.46 1.39 1r4yA1 LYS 67 HD2 -0.04 0.09 0.02 -0.04 1.69 1.72 1r4yA1 LYS 67 HD3 0.04 0.02 -0.02 -0.04 1.68 1.68 1r4yA1 LYS 67 HE2 -0.02 -0.11 -0.01 -0.04 2.99 2.80 1r4yA1 LYS 67 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1r4yA1 HIS 68 H -0.20 0.57 0.02 -0.55 8.41 8.26 1r4yA1 HIS 68 HA -0.56 0.08 0.82 -0.75 4.63 4.21 1r4yA1 HIS 68 HB2 -1.45 -0.05 0.12 -0.04 3.26 1.84 1r4yA1 HIS 68 HB3 -1.23 0.15 0.13 -0.04 3.20 2.20 1r4yA1 HIS 68 HD2 -1.32 0.05 0.12 -0.04 6.97 5.78 1r4yA1 HIS 68 HE1 -0.32 0.01 0.09 -0.04 7.75 7.48 1r4yA1 SER 69 H -1.49 0.18 0.20 -0.55 8.46 6.80 1r4yA1 SER 69 HA -0.27 0.17 0.49 -0.75 4.49 4.13 1r4yA1 SER 69 HB2 -0.19 0.04 0.08 -0.04 3.95 3.84 1r4yA1 SER 69 HB3 -0.27 0.10 -0.49 -0.04 3.93 3.23 1r4yA1 LYS 70 H -0.20 0.17 0.05 -0.55 8.42 7.89 1r4yA1 LYS 70 HA -0.15 0.18 0.88 -0.75 4.32 4.48 1r4yA1 LYS 70 HB2 -0.09 -0.04 0.19 -0.04 1.87 1.89 1r4yA1 LYS 70 HB3 -0.08 0.04 0.22 -0.04 1.79 1.92 1r4yA1 LYS 70 HG2 -0.04 0.01 0.05 -0.04 1.46 1.44 1r4yA1 LYS 70 HG3 -0.05 0.06 0.07 -0.04 1.46 1.50 1r4yA1 LYS 70 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.66 1r4yA1 LYS 70 HD3 -0.06 -0.08 -0.07 -0.04 1.68 1.44 1r4yA1 LYS 70 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1r4yA1 LYS 70 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1r4yA1 ASP 71 H -0.33 0.36 -0.12 -0.55 8.40 7.77 1r4yA1 ASP 71 HA -0.12 0.13 0.34 -0.75 4.63 4.22 1r4yA1 ASP 71 HB2 -0.21 -0.13 -0.44 -0.04 2.71 1.89 1r4yA1 ASP 71 HB3 -0.18 -0.07 -0.22 -0.04 2.70 2.19 1r4yA1 GLY 72 H -0.54 0.05 -0.03 -0.55 8.43 7.36 1r4yA1 GLY 72 HA2 -0.54 0.05 0.48 -0.51 4.01 3.48 1r4yA1 GLY 72 HA3 -0.26 0.30 0.91 -0.51 4.01 4.44 1r4yA1 ASN 73 H -0.21 0.33 -0.30 -0.55 8.53 7.80 1r4yA1 ASN 73 HA -0.24 0.15 0.70 -0.75 4.76 4.62 1r4yA1 ASN 73 HB2 -0.00 0.11 0.10 -0.04 2.88 3.05 1r4yA1 ASN 73 HB3 -0.02 0.01 -0.09 -0.04 2.79 2.65 1r4yA1 ASN 73 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 1r4yA1 ASN 73 HD22 0.06 0.04 0.09 -0.04 7.74 7.90 1r4yA1 GLY 74 H -0.24 0.05 -0.26 -0.55 8.43 7.43 1r4yA1 GLY 74 HA2 -0.08 0.12 0.35 -0.51 4.01 3.89 1r4yA1 GLY 74 HA3 -0.11 -0.10 0.29 -0.51 4.01 3.57 1r4yA1 LYS 75 H -0.04 0.02 0.02 -0.55 8.42 7.86 1r4yA1 LYS 75 HA 0.03 0.23 0.72 -0.75 4.32 4.55 1r4yA1 LYS 75 HB2 0.01 -0.04 0.18 -0.04 1.87 1.98 1r4yA1 LYS 75 HB3 0.04 0.04 0.14 -0.04 1.79 1.97 1r4yA1 LYS 75 HG2 0.00 0.08 -0.01 -0.04 1.46 1.50 1r4yA1 LYS 75 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1r4yA1 LYS 75 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1r4yA1 LYS 75 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1r4yA1 LYS 75 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1r4yA1 LYS 75 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1r4yA1 THR 76 H 0.08 0.08 0.03 -0.55 8.28 7.92 1r4yA1 THR 76 HA 0.32 0.29 0.72 -0.75 4.39 4.96 1r4yA1 THR 76 HB 0.09 -0.06 -0.01 -0.04 4.32 4.31 1r4yA1 THR 76 HG23 0.15 0.00 -0.06 -0.04 1.22 1.27 1r4yA1 ASP 77 H 0.06 -0.07 -0.43 -0.55 8.40 7.41 1r4yA1 ASP 77 HA -0.04 0.02 0.35 -0.75 4.63 4.21 1r4yA1 ASP 77 HB2 -0.09 -0.01 0.07 -0.04 2.71 2.64 1r4yA1 ASP 77 HB3 -0.04 0.08 0.03 -0.04 2.70 2.74 1r4yA1 HIS 78 H -0.21 0.08 0.11 -0.55 8.41 7.84 1r4yA1 HIS 78 HA 0.20 0.29 0.55 -0.75 4.63 4.92 1r4yA1 HIS 78 HB2 0.04 -0.03 0.22 -0.04 3.26 3.45 1r4yA1 HIS 78 HB3 0.08 0.09 0.18 -0.04 3.20 3.50 1r4yA1 HIS 78 HD2 0.01 0.07 -0.03 -0.04 6.97 6.98 1r4yA1 HIS 78 HE1 0.02 -0.08 -0.04 -0.04 7.75 7.61 1r4yA1 TYR 79 H -0.03 0.55 -0.74 -0.55 8.29 7.52 1r4yA1 TYR 79 HA 0.02 0.01 0.65 -0.75 4.56 4.48 1r4yA1 TYR 79 HB2 -0.11 0.01 0.01 -0.04 3.06 2.94 1r4yA1 TYR 79 HB3 -0.27 -0.10 -0.15 -0.04 2.98 2.42 1r4yA1 TYR 79 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.95 1r4yA1 TYR 79 HE2 -0.42 -0.06 -0.18 -0.04 6.85 6.15 1r4yA1 LEU 80 H 0.23 0.13 0.13 -0.55 8.37 8.31 1r4yA1 LEU 80 HA -0.04 0.18 0.64 -0.75 4.35 4.38 1r4yA1 LEU 80 HB2 -0.04 0.08 0.13 -0.04 1.64 1.78 1r4yA1 LEU 80 HB3 0.09 -0.05 -0.06 -0.04 1.64 1.58 1r4yA1 LEU 80 HG -0.05 0.02 -0.08 -0.04 1.64 1.48 1r4yA1 LEU 80 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 1r4yA1 LEU 80 HD23 -0.16 -0.04 -0.42 -0.04 0.89 0.22 1r4yA1 LEU 81 H -0.24 0.61 0.29 -0.55 8.37 8.49 1r4yA1 LEU 81 HA 0.04 0.02 0.94 -0.75 4.35 4.60 1r4yA1 LEU 81 HB2 0.32 -0.07 -0.20 -0.04 1.64 1.66 1r4yA1 LEU 81 HB3 -0.14 0.04 -0.05 -0.04 1.64 1.44 1r4yA1 LEU 81 HG 0.04 0.04 0.08 -0.04 1.64 1.76 1r4yA1 LEU 81 HD13 0.29 -0.09 -0.28 -0.04 0.93 0.81 1r4yA1 LEU 81 HD23 -0.21 -0.01 -0.20 -0.04 0.89 0.43 1r4yA1 GLU 82 H -0.15 0.35 0.20 -0.55 8.60 8.45 1r4yA1 GLU 82 HA -0.30 0.40 1.02 -0.75 4.29 4.65 1r4yA1 GLU 82 HB2 -0.28 -0.05 -0.14 -0.04 2.09 1.59 1r4yA1 GLU 82 HB3 -0.50 -0.05 -0.10 -0.04 1.99 1.30 1r4yA1 GLU 82 HG2 0.17 -0.02 -0.36 -0.04 2.34 2.09 1r4yA1 GLU 82 HG3 -0.03 0.01 -0.20 -0.04 2.34 2.08 1r4yA1 PHE 83 H -0.09 0.21 0.12 -0.55 8.34 8.03 1r4yA1 PHE 83 HA 0.03 0.13 0.89 -0.75 4.62 4.91 1r4yA1 PHE 83 HB2 -0.03 0.09 -0.36 -0.04 3.15 2.81 1r4yA1 PHE 83 HB3 -0.10 -0.04 0.05 -0.04 3.06 2.93 1r4yA1 PHE 83 HD2 -0.09 -0.06 -0.20 -0.04 7.28 6.89 1r4yA1 PHE 83 HE2 -0.46 0.03 -0.26 -0.04 7.38 6.65 1r4yA1 PHE 83 HZ -1.24 -0.03 0.02 -0.04 7.32 6.02 1r4yA1 PRO 84 HA -0.68 0.19 0.59 -0.51 4.44 4.02 1r4yA1 PRO 84 HB2 -1.25 0.01 0.09 -0.04 2.28 1.09 1r4yA1 PRO 84 HB3 -0.95 0.02 0.12 -0.04 2.02 1.16 1r4yA1 PRO 84 HG2 -0.73 0.04 0.10 -0.04 2.03 1.40 1r4yA1 PRO 84 HG3 -1.84 0.04 0.08 -0.04 2.03 0.26 1r4yA1 PRO 84 HD2 -1.38 0.16 0.12 -0.04 3.68 2.53 1r4yA1 PRO 84 HD3 -0.50 0.12 0.18 -0.04 3.65 3.40 1r4yA1 THR 85 H -0.49 0.26 0.35 -0.55 8.28 7.85 1r4yA1 THR 85 HA -0.25 0.12 0.84 -0.75 4.39 4.34 1r4yA1 THR 85 HB 0.05 0.11 -0.04 -0.04 4.32 4.39 1r4yA1 THR 85 HG23 -0.19 -0.03 0.03 -0.04 1.22 0.99 1r4yA1 PHE 86 H -0.21 0.19 0.10 -0.55 8.34 7.87 1r4yA1 PHE 86 HA 0.12 0.19 0.64 -0.75 4.62 4.82 1r4yA1 PHE 86 HB2 -0.40 -0.02 0.06 -0.04 3.15 2.75 1r4yA1 PHE 86 HB3 -0.18 -0.09 0.07 -0.04 3.06 2.83 1r4yA1 PHE 86 HD2 -0.04 -0.00 0.01 -0.04 7.28 7.20 1r4yA1 PHE 86 HE2 -0.36 0.06 -0.27 -0.04 7.38 6.77 1r4yA1 PHE 86 HZ -0.57 0.16 0.03 -0.04 7.32 6.90 1r4yA1 PRO 87 HA 0.03 0.04 0.42 -0.51 4.44 4.43 1r4yA1 PRO 87 HB2 -0.06 0.00 -0.06 -0.04 2.28 2.12 1r4yA1 PRO 87 HB3 -0.19 0.17 -0.03 -0.04 2.02 1.92 1r4yA1 PRO 87 HG2 -0.05 -0.01 0.13 -0.04 2.03 2.06 1r4yA1 PRO 87 HG3 -0.28 0.10 0.15 -0.04 2.03 1.96 1r4yA1 PRO 87 HD2 0.14 0.04 0.24 -0.04 3.68 4.06 1r4yA1 PRO 87 HD3 0.15 0.24 0.27 -0.04 3.65 4.27 1r4yA1 ASP 88 H 0.01 0.16 0.01 -0.55 8.40 8.03 1r4yA1 ASP 88 HA 0.04 0.07 0.30 -0.75 4.63 4.29 1r4yA1 ASP 88 HB2 -0.10 -0.02 0.08 -0.04 2.71 2.63 1r4yA1 ASP 88 HB3 0.21 0.01 -0.03 -0.04 2.70 2.85 1r4yA1 GLY 89 H -0.01 0.13 -0.84 -0.55 8.43 7.16 1r4yA1 GLY 89 HA2 0.08 0.06 0.20 -0.51 4.01 3.84 1r4yA1 GLY 89 HA3 0.08 0.15 0.67 -0.51 4.01 4.40 1r4yA1 HIS 90 H -0.08 -0.07 -0.33 -0.55 8.41 7.38 1r4yA1 HIS 90 HA 0.13 0.12 0.50 -0.75 4.63 4.62 1r4yA1 HIS 90 HB2 0.09 0.07 -0.06 -0.04 3.26 3.33 1r4yA1 HIS 90 HB3 0.07 0.02 -0.06 -0.04 3.20 3.19 1r4yA1 HIS 90 HD2 0.28 0.04 -0.51 -0.04 6.97 6.73 1r4yA1 HIS 90 HE1 -0.37 0.03 0.00 -0.04 7.75 7.37 1r4yA1 ASP 91 H 0.26 0.14 0.08 -0.55 8.40 8.33 1r4yA1 ASP 91 HA 0.55 0.10 0.62 -0.75 4.63 5.14 1r4yA1 ASP 91 HB2 0.21 0.03 0.15 -0.04 2.71 3.05 1r4yA1 ASP 91 HB3 0.16 -0.06 0.19 -0.04 2.70 2.95 1r4yA1 TYR 92 H 0.68 0.30 0.23 -0.55 8.29 8.95 1r4yA1 TYR 92 HA 0.49 -0.02 0.39 -0.75 4.56 4.67 1r4yA1 TYR 92 HB2 0.64 0.04 0.15 -0.04 3.06 3.84 1r4yA1 TYR 92 HB3 0.52 0.05 0.14 -0.04 2.98 3.65 1r4yA1 TYR 92 HD2 0.14 -0.02 0.00 -0.04 7.15 7.23 1r4yA1 TYR 92 HE2 0.15 -0.05 -0.06 -0.04 6.85 6.85 1r4yA1 LYS 93 H 0.17 0.11 0.08 -0.55 8.42 8.22 1r4yA1 LYS 93 HA -0.38 0.11 0.70 -0.75 4.32 3.99 1r4yA1 LYS 93 HB2 -0.15 0.10 0.22 -0.04 1.87 1.99 1r4yA1 LYS 93 HB3 -0.09 0.03 0.12 -0.04 1.79 1.80 1r4yA1 LYS 93 HG2 0.09 -0.03 0.11 -0.04 1.46 1.59 1r4yA1 LYS 93 HG3 -0.01 -0.02 0.12 -0.04 1.46 1.51 1r4yA1 LYS 93 HD2 0.06 -0.12 -0.15 -0.04 1.69 1.44 1r4yA1 LYS 93 HD3 -0.01 0.43 -0.15 -0.04 1.68 1.91 1r4yA1 LYS 93 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1r4yA1 LYS 93 HE3 -0.01 -0.05 -0.14 -0.04 2.99 2.75 1r4yA1 PHE 94 H -0.94 0.72 -0.26 -0.55 8.34 7.31 1r4yA1 PHE 94 HA -0.46 0.09 0.53 -0.75 4.62 4.01 1r4yA1 PHE 94 HB2 0.22 0.36 0.11 -0.04 3.15 3.80 1r4yA1 PHE 94 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.94 1r4yA1 PHE 94 HD2 0.24 -0.07 -0.11 -0.04 7.28 7.30 1r4yA1 PHE 94 HE2 0.30 -0.04 -0.02 -0.04 7.38 7.58 1r4yA1 PHE 94 HZ 0.27 -0.04 -0.09 -0.04 7.32 7.41 1r4yA1 ASP 95 H -0.66 0.08 -0.16 -0.55 8.40 7.11 1r4yA1 ASP 95 HA 0.06 0.03 0.61 -0.75 4.63 4.58 1r4yA1 ASP 95 HB2 -0.32 0.06 0.07 -0.04 2.71 2.47 1r4yA1 ASP 95 HB3 -0.20 0.02 -0.01 -0.04 2.70 2.46 1r4yA1 SER 96 H -0.21 0.03 -0.37 -0.55 8.46 7.37 1r4yA1 SER 96 HA -0.05 0.07 0.73 -0.75 4.49 4.48 1r4yA1 SER 96 HB2 -0.12 -0.14 0.07 -0.04 3.95 3.71 1r4yA1 SER 96 HB3 -0.07 0.23 -0.02 -0.04 3.93 4.03 1r4yA1 LYS 97 H -0.01 0.15 0.06 -0.55 8.42 8.06 1r4yA1 LYS 97 HA 0.02 0.12 -0.04 -0.75 4.32 3.66 1r4yA1 LYS 97 HB2 0.02 0.17 0.02 -0.04 1.87 2.04 1r4yA1 LYS 97 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 1r4yA1 LYS 97 HG2 0.00 -0.12 0.07 -0.04 1.46 1.37 1r4yA1 LYS 97 HG3 0.01 0.01 -0.29 -0.04 1.46 1.15 1r4yA1 LYS 97 HD2 0.01 0.07 0.03 -0.04 1.69 1.76 1r4yA1 LYS 97 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1r4yA1 LYS 97 HE2 0.01 0.05 -0.07 -0.04 2.99 2.94 1r4yA1 LYS 97 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1r4yA1 LYS 98 H -0.00 0.06 -0.13 -0.55 8.42 7.79 1r4yA1 LYS 98 HA 0.01 0.10 0.62 -0.75 4.32 4.30 1r4yA1 LYS 98 HB2 0.01 -0.03 -0.11 -0.04 1.87 1.70 1r4yA1 LYS 98 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.68 1r4yA1 LYS 98 HG2 0.01 -0.07 0.05 -0.04 1.46 1.41 1r4yA1 LYS 98 HG3 0.02 0.17 0.04 -0.04 1.46 1.65 1r4yA1 LYS 98 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1r4yA1 LYS 98 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1r4yA1 LYS 98 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 1r4yA1 LYS 98 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1r4yA1 PRO 99 HA 0.01 0.08 0.31 -0.51 4.44 4.33 1r4yA1 PRO 99 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1r4yA1 PRO 99 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1r4yA1 PRO 99 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 1r4yA1 PRO 99 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1r4yA1 PRO 99 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 1r4yA1 PRO 99 HD3 -0.01 0.10 0.27 -0.04 3.65 3.97 1r4yA1 LYS 100 H 0.04 0.15 0.09 -0.55 8.42 8.14 1r4yA1 LYS 100 HA 0.08 0.15 0.71 -0.75 4.32 4.51 1r4yA1 LYS 100 HB2 0.08 0.29 0.09 -0.04 1.87 2.29 1r4yA1 LYS 100 HB3 0.07 -0.08 0.09 -0.04 1.79 1.83 1r4yA1 LYS 100 HG2 0.15 -0.10 -0.26 -0.04 1.46 1.20 1r4yA1 LYS 100 HG3 0.27 0.04 -0.05 -0.04 1.46 1.69 1r4yA1 LYS 100 HD2 0.09 0.00 0.02 -0.04 1.69 1.77 1r4yA1 LYS 100 HD3 0.14 -0.08 -0.04 -0.04 1.68 1.66 1r4yA1 LYS 100 HE2 0.28 -0.09 -0.06 -0.04 2.99 3.08 1r4yA1 LYS 100 HE3 0.15 0.09 0.04 -0.04 2.99 3.22 1r4yA1 GLU 101 H 0.27 0.14 0.08 -0.55 8.60 8.54 1r4yA1 GLU 101 HA 0.07 0.09 0.71 -0.75 4.29 4.41 1r4yA1 GLU 101 HB2 0.15 -0.05 0.10 -0.04 2.09 2.25 1r4yA1 GLU 101 HB3 0.21 0.09 -0.01 -0.04 1.99 2.25 1r4yA1 GLU 101 HG2 -0.02 -0.04 0.16 -0.04 2.34 2.39 1r4yA1 GLU 101 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 1r4yA1 ASN 102 H 0.01 0.03 0.16 -0.55 8.53 8.18 1r4yA1 ASN 102 HA 0.06 0.11 0.49 -0.75 4.76 4.67 1r4yA1 ASN 102 HB2 0.00 -0.07 0.17 -0.04 2.88 2.95 1r4yA1 ASN 102 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 1r4yA1 ASN 102 HD21 0.03 -0.03 0.05 -0.04 7.03 7.03 1r4yA1 ASN 102 HD22 0.03 -0.02 0.02 -0.04 7.74 7.72 1r4yA1 PRO 103 HA -0.19 0.11 0.47 -0.51 4.44 4.31 1r4yA1 PRO 103 HB2 -0.23 0.01 0.12 -0.04 2.28 2.14 1r4yA1 PRO 103 HB3 -0.28 0.04 0.11 -0.04 2.02 1.85 1r4yA1 PRO 103 HG2 0.03 0.02 -0.02 -0.04 2.03 2.02 1r4yA1 PRO 103 HG3 0.12 0.06 0.05 -0.04 2.03 2.22 1r4yA1 PRO 103 HD2 0.04 0.05 0.14 -0.04 3.68 3.87 1r4yA1 PRO 103 HD3 0.08 0.20 0.21 -0.04 3.65 4.09 1r4yA1 GLY 104 H -0.33 0.22 0.13 -0.55 8.43 7.90 1r4yA1 GLY 104 HA2 0.08 0.22 0.79 -0.51 4.01 4.59 1r4yA1 GLY 104 HA3 -0.09 0.02 0.28 -0.51 4.01 3.71 1r4yA1 PRO 105 HA 0.03 0.11 0.51 -0.51 4.44 4.58 1r4yA1 PRO 105 HB2 0.08 0.01 0.08 -0.04 2.28 2.41 1r4yA1 PRO 105 HB3 0.08 0.07 0.16 -0.04 2.02 2.28 1r4yA1 PRO 105 HG2 0.12 0.02 0.07 -0.04 2.03 2.20 1r4yA1 PRO 105 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 1r4yA1 PRO 105 HD2 0.14 0.06 0.22 -0.04 3.68 4.06 1r4yA1 PRO 105 HD3 0.08 0.18 0.20 -0.04 3.65 4.06 1r4yA1 ALA 106 H -0.14 0.07 -0.25 -0.55 8.40 7.53 1r4yA1 ALA 106 HA -0.28 0.48 0.86 -0.75 4.34 4.65 1r4yA1 ALA 106 HB3 -0.81 -0.02 -0.10 -0.04 1.41 0.44 1r4yA1 ARG 107 H -0.35 0.34 0.30 -0.55 8.46 8.19 1r4yA1 ARG 107 HA -0.40 0.10 0.86 -0.75 4.34 4.15 1r4yA1 ARG 107 HB2 -0.30 -0.02 -0.10 -0.04 1.90 1.45 1r4yA1 ARG 107 HB3 -0.24 -0.14 -0.20 -0.04 1.80 1.18 1r4yA1 ARG 107 HG2 -0.44 0.14 -0.42 -0.04 1.67 0.91 1r4yA1 ARG 107 HG3 -0.27 0.08 -0.50 -0.04 1.67 0.94 1r4yA1 ARG 107 HD2 -0.09 -0.05 -0.34 -0.04 3.22 2.70 1r4yA1 ARG 107 HD3 -0.66 -0.03 -0.18 -0.04 3.22 2.31 1r4yA1 VAL 108 H -0.19 0.64 0.36 -0.55 8.24 8.51 1r4yA1 VAL 108 HA -0.42 0.08 0.71 -0.75 4.13 3.74 1r4yA1 VAL 108 HB -0.13 -0.08 0.10 -0.04 2.12 1.96 1r4yA1 VAL 108 HG13 0.12 0.05 0.15 -0.04 0.97 1.26 1r4yA1 VAL 108 HG23 -0.23 -0.03 -0.21 -0.04 0.95 0.44 1r4yA1 ILE 109 H -0.49 0.68 0.44 -0.55 8.25 8.33 1r4yA1 ILE 109 HA -0.39 0.32 0.98 -0.75 4.18 4.34 1r4yA1 ILE 109 HB -0.25 0.03 0.10 -0.04 1.89 1.74 1r4yA1 ILE 109 HG12 -0.71 -0.03 -0.12 -0.04 1.49 0.59 1r4yA1 ILE 109 HG13 -0.46 0.02 -0.19 -0.04 1.21 0.54 1r4yA1 ILE 109 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1r4yA1 ILE 109 HD13 -0.40 0.03 -0.39 -0.04 0.88 0.08 1r4yA1 TYR 110 H -0.63 0.66 0.27 -0.55 8.29 8.05 1r4yA1 TYR 110 HA -0.24 0.13 0.58 -0.75 4.56 4.27 1r4yA1 TYR 110 HB2 -0.10 -0.14 -0.32 -0.04 3.06 2.46 1r4yA1 TYR 110 HB3 -0.19 -0.07 -0.37 -0.04 2.98 2.31 1r4yA1 TYR 110 HD2 -0.11 0.11 -0.43 -0.04 7.15 6.67 1r4yA1 TYR 110 HE2 -0.09 -0.01 -0.15 -0.04 6.85 6.55 1r4yA1 THR 111 H 0.02 0.14 0.04 -0.55 8.28 7.93 1r4yA1 THR 111 HA 0.00 0.13 0.54 -0.75 4.39 4.31 1r4yA1 THR 111 HB 0.03 0.18 -0.07 -0.04 4.32 4.42 1r4yA1 THR 111 HG23 -0.07 -0.01 -0.18 -0.04 1.22 0.92 1r4yA1 TYR 112 H 0.05 0.20 -0.11 -0.55 8.29 7.89 1r4yA1 TYR 112 HA -0.04 0.32 0.59 -0.75 4.56 4.68 1r4yA1 TYR 112 HB2 -0.26 0.02 -0.11 -0.04 3.06 2.66 1r4yA1 TYR 112 HB3 -0.59 0.12 0.05 -0.04 2.98 2.52 1r4yA1 TYR 112 HD2 -0.04 -0.02 -0.42 -0.04 7.15 6.64 1r4yA1 TYR 112 HE2 0.06 -0.09 -0.30 -0.04 6.85 6.48 1r4yA1 PRO 113 HA -1.12 0.11 0.30 -0.51 4.44 3.21 1r4yA1 PRO 113 HB2 -0.45 0.01 -0.07 -0.04 2.28 1.73 1r4yA1 PRO 113 HB3 -1.25 0.08 0.03 -0.04 2.02 0.85 1r4yA1 PRO 113 HG2 -0.28 -0.05 0.09 -0.04 2.03 1.75 1r4yA1 PRO 113 HG3 -0.40 0.07 0.05 -0.04 2.03 1.71 1r4yA1 PRO 113 HD2 -0.17 0.04 0.25 -0.04 3.68 3.75 1r4yA1 PRO 113 HD3 -0.18 0.20 0.15 -0.04 3.65 3.78 1r4yA1 ASN 114 H -0.22 0.13 -0.05 -0.55 8.53 7.84 1r4yA1 ASN 114 HA -0.18 0.00 0.33 -0.75 4.76 4.16 1r4yA1 ASN 114 HB2 -0.11 0.00 0.05 -0.04 2.88 2.78 1r4yA1 ASN 114 HB3 -0.08 -0.02 -0.06 -0.04 2.79 2.58 1r4yA1 ASN 114 HD21 -0.06 -0.03 -0.17 -0.04 7.03 6.73 1r4yA1 ASN 114 HD22 -0.06 -0.01 -0.07 -0.04 7.74 7.55 1r4yA1 LYS 115 H -0.24 0.10 0.18 -0.55 8.42 7.90 1r4yA1 LYS 115 HA -0.15 0.36 0.37 -0.75 4.32 4.14 1r4yA1 LYS 115 HB2 -0.39 -0.05 0.18 -0.04 1.87 1.57 1r4yA1 LYS 115 HB3 -0.50 -0.09 0.10 -0.04 1.79 1.26 1r4yA1 LYS 115 HG2 -2.64 -0.03 -0.06 -0.04 1.46 -1.31 1r4yA1 LYS 115 HG3 -1.02 0.19 -0.02 -0.04 1.46 0.56 1r4yA1 LYS 115 HD2 -0.55 -0.04 -0.03 -0.04 1.69 1.04 1r4yA1 LYS 115 HD3 -0.64 0.07 -0.06 -0.04 1.68 1.01 1r4yA1 LYS 115 HE2 -0.26 -0.00 0.01 -0.04 2.99 2.70 1r4yA1 LYS 115 HE3 -0.33 0.31 0.12 -0.04 2.99 3.05 1r4yA1 VAL 116 H -0.00 0.71 0.34 -0.55 8.24 8.74 1r4yA1 VAL 116 HA 0.01 0.09 0.47 -0.75 4.13 3.94 1r4yA1 VAL 116 HB -0.01 -0.06 0.17 -0.04 2.12 2.17 1r4yA1 VAL 116 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.90 1r4yA1 VAL 116 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.78 1r4yA1 PHE 117 H 0.11 0.61 -0.10 -0.55 8.34 8.41 1r4yA1 PHE 117 HA -0.07 0.04 0.36 -0.75 4.62 4.19 1r4yA1 PHE 117 HB2 -0.12 0.08 0.07 -0.04 3.15 3.14 1r4yA1 PHE 117 HB3 -0.11 -0.02 0.11 -0.04 3.06 3.00 1r4yA1 PHE 117 HD2 -0.22 0.05 -0.35 -0.04 7.28 6.72 1r4yA1 PHE 117 HE2 -1.14 -0.01 -0.19 -0.04 7.38 6.00 1r4yA1 PHE 117 HZ -2.10 -0.06 -0.09 -0.04 7.32 5.03 1r4yA1 CYS 118 H -0.49 0.59 0.50 -0.55 8.50 8.56 1r4yA1 CYS 118 HA -0.02 0.11 0.90 -0.75 4.58 4.82 1r4yA1 CYS 118 HB2 -0.65 0.12 0.16 -0.04 2.97 2.55 1r4yA1 CYS 118 HB3 -0.99 -0.02 0.00 -0.04 2.97 1.92 1r4yA1 GLY 119 H -0.96 0.28 0.29 -0.55 8.43 7.50 1r4yA1 GLY 119 HA2 -1.41 -0.00 0.28 -0.51 4.01 2.37 1r4yA1 GLY 119 HA3 0.05 0.18 0.60 -0.51 4.01 4.33 1r4yA1 ILE 120 H 0.11 0.14 0.17 -0.55 8.25 8.12 1r4yA1 ILE 120 HA -0.30 0.42 1.17 -0.75 4.18 4.71 1r4yA1 ILE 120 HB 0.08 -0.10 -0.03 -0.04 1.89 1.80 1r4yA1 ILE 120 HG12 -0.26 0.03 -0.24 -0.04 1.49 0.97 1r4yA1 ILE 120 HG13 -0.36 0.09 -0.36 -0.04 1.21 0.54 1r4yA1 ILE 120 HG23 -0.35 0.02 -0.21 -0.04 0.93 0.35 1r4yA1 ILE 120 HD13 -0.40 -0.01 -0.18 -0.04 0.88 0.24 1r4yA1 ILE 121 H -0.24 0.43 0.34 -0.55 8.25 8.23 1r4yA1 ILE 121 HA -0.08 0.25 1.14 -0.75 4.18 4.74 1r4yA1 ILE 121 HB -0.17 0.06 -0.04 -0.04 1.89 1.70 1r4yA1 ILE 121 HG12 -0.42 -0.02 0.01 -0.04 1.49 1.03 1r4yA1 ILE 121 HG13 -0.33 0.07 -0.33 -0.04 1.21 0.57 1r4yA1 ILE 121 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.55 1r4yA1 ILE 121 HD13 -0.79 -0.01 -0.13 -0.04 0.88 -0.08 1r4yA1 ALA 122 H -0.16 0.71 0.38 -0.55 8.40 8.79 1r4yA1 ALA 122 HA -0.25 0.21 0.55 -0.75 4.34 4.10 1r4yA1 ALA 122 HB3 -0.04 -0.01 -0.30 -0.04 1.41 1.02 1r4yA1 HIS 123 H 0.09 0.26 0.11 -0.55 8.41 8.32 1r4yA1 HIS 123 HA -0.00 0.33 0.85 -0.75 4.63 5.06 1r4yA1 HIS 123 HB2 0.00 -0.02 0.04 -0.04 3.26 3.25 1r4yA1 HIS 123 HB3 0.00 -0.10 -0.09 -0.04 3.20 2.96 1r4yA1 HIS 123 HD2 0.00 0.12 -0.73 -0.04 6.97 6.31 1r4yA1 HIS 123 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 1r4yA1 THR 124 H 0.03 0.37 -0.04 -0.55 8.28 8.09 1r4yA1 THR 124 HA 0.05 0.24 0.56 -0.75 4.39 4.48 1r4yA1 THR 124 HB 0.04 0.02 -0.27 -0.04 4.32 4.07 1r4yA1 THR 124 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 1r4yA1 LYS 125 H 0.07 0.10 -0.58 -0.55 8.42 7.46 1r4yA1 LYS 125 HA 0.02 0.26 0.87 -0.75 4.32 4.72 1r4yA1 LYS 125 HB2 0.04 0.04 -0.00 -0.04 1.87 1.91 1r4yA1 LYS 125 HB3 0.04 -0.16 0.03 -0.04 1.79 1.66 1r4yA1 LYS 125 HG2 0.02 -0.05 0.01 -0.04 1.46 1.39 1r4yA1 LYS 125 HG3 0.02 0.03 -0.01 -0.04 1.46 1.45 1r4yA1 LYS 125 HD2 0.01 0.07 0.11 -0.04 1.69 1.85 1r4yA1 LYS 125 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1r4yA1 LYS 125 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1r4yA1 LYS 125 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1r4yA1 GLU 126 H 0.04 0.04 -0.18 -0.55 8.60 7.96 1r4yA1 GLU 126 HA 0.02 0.14 0.37 -0.75 4.29 4.06 1r4yA1 GLU 126 HB2 0.01 -0.05 -0.36 -0.04 2.09 1.65 1r4yA1 GLU 126 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 1r4yA1 GLU 126 HG2 0.01 0.10 0.20 -0.04 2.34 2.60 1r4yA1 GLU 126 HG3 0.01 -0.00 0.03 -0.04 2.34 2.33 1r4yA1 ASN 127 H 0.01 -0.07 0.09 -0.55 8.53 8.01 1r4yA1 ASN 127 HA 0.02 0.22 0.76 -0.75 4.76 5.01 1r4yA1 ASN 127 HB2 -0.00 -0.07 -0.18 -0.04 2.88 2.59 1r4yA1 ASN 127 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 1r4yA1 ASN 127 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.91 1r4yA1 ASN 127 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1r4yA1 GLN 128 H -0.03 0.03 0.03 -0.55 8.47 7.95 1r4yA1 GLN 128 HA -0.31 0.13 0.64 -0.75 4.36 4.07 1r4yA1 GLN 128 HB2 -0.10 -0.06 -0.15 -0.04 2.15 1.80 1r4yA1 GLN 128 HB3 -0.17 0.03 0.17 -0.04 2.02 2.01 1r4yA1 GLN 128 HG2 -0.48 0.01 0.18 -0.04 2.40 2.07 1r4yA1 GLN 128 HG3 -0.12 0.06 -0.01 -0.04 2.39 2.27 1r4yA1 GLN 128 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.87 1r4yA1 GLN 128 HE22 -0.05 -0.01 -0.02 -0.04 7.69 7.57 1r4yA1 GLY 129 H 0.02 0.10 -0.07 -0.55 8.43 7.93 1r4yA1 GLY 129 HA2 -0.01 0.25 0.88 -0.51 4.01 4.62 1r4yA1 GLY 129 HA3 0.03 -0.08 0.38 -0.51 4.01 3.83 1r4yA1 GLU 130 H 0.08 0.04 0.11 -0.55 8.60 8.28 1r4yA1 GLU 130 HA 0.10 0.19 0.54 -0.75 4.29 4.36 1r4yA1 GLU 130 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 1r4yA1 GLU 130 HB3 0.03 0.11 -0.11 -0.04 1.99 1.98 1r4yA1 GLU 130 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 1r4yA1 GLU 130 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 1r4yA1 LEU 131 H 0.03 0.19 0.14 -0.55 8.37 8.19 1r4yA1 LEU 131 HA -0.31 0.11 0.64 -0.75 4.35 4.04 1r4yA1 LEU 131 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.62 1r4yA1 LEU 131 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.52 1r4yA1 LEU 131 HG -0.99 0.00 -0.14 -0.04 1.64 0.47 1r4yA1 LEU 131 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.75 1r4yA1 LEU 131 HD23 -0.34 0.00 -0.11 -0.04 0.89 0.40 1r4yA1 LYS 132 H -0.15 0.39 0.23 -0.55 8.42 8.33 1r4yA1 LYS 132 HA -0.06 0.10 0.62 -0.75 4.32 4.23 1r4yA1 LYS 132 HB2 -0.03 0.06 0.14 -0.04 1.87 2.00 1r4yA1 LYS 132 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.72 1r4yA1 LYS 132 HG2 -0.03 -0.03 -0.06 -0.04 1.46 1.30 1r4yA1 LYS 132 HG3 -0.02 0.08 -0.07 -0.04 1.46 1.41 1r4yA1 LYS 132 HD2 0.00 0.05 -0.09 -0.04 1.69 1.61 1r4yA1 LYS 132 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.56 1r4yA1 LYS 132 HE2 0.02 0.04 -0.25 -0.04 2.99 2.75 1r4yA1 LYS 132 HE3 0.03 -0.22 -0.33 -0.04 2.99 2.43 1r4yA1 LEU 133 H -0.05 0.15 0.22 -0.55 8.37 8.15 1r4yA1 LEU 133 HA 0.02 0.12 0.87 -0.75 4.35 4.61 1r4yA1 LEU 133 HB2 -0.11 -0.07 0.07 -0.04 1.64 1.49 1r4yA1 LEU 133 HB3 0.05 0.11 0.14 -0.04 1.64 1.89 1r4yA1 LEU 133 HG 0.30 -0.05 0.09 -0.04 1.64 1.94 1r4yA1 LEU 133 HD13 0.26 -0.02 -0.40 -0.04 0.93 0.73 1r4yA1 LEU 133 HD23 0.32 0.05 -0.03 -0.04 0.89 1.19 1r4yA1 CYS 134 H 0.15 0.77 0.37 -0.55 8.50 9.23 1r4yA1 CYS 134 HA 0.10 0.05 0.44 -0.75 4.58 4.42 1r4yA1 CYS 134 HB2 0.48 -0.12 -0.03 -0.04 2.97 3.26 1r4yA1 CYS 134 HB3 0.26 0.01 -0.07 -0.04 2.97 3.13 1r4yA1 SER 135 H 0.10 0.34 0.11 -0.55 8.46 8.46 1r4yA1 SER 135 HA -0.00 0.22 0.97 -0.75 4.49 4.92 1r4yA1 SER 135 HB2 0.00 -0.05 0.21 -0.04 3.95 4.07 1r4yA1 SER 135 HB3 -0.04 0.02 0.09 -0.04 3.93 3.96 1r4yA1 HIS 136 H -0.15 0.27 0.02 -0.55 8.41 8.00 1r4yA1 HIS 136 HA -0.47 0.24 0.66 -0.75 4.63 4.30 1r4yA1 HIS 136 HB2 -1.60 0.01 -0.07 -0.04 3.26 1.56 1r4yA1 HIS 136 HB3 -2.32 -0.08 -0.04 -0.04 3.20 0.72 1r4yA1 HIS 136 HD2 -0.65 0.02 0.07 -0.04 6.97 6.36 1r4yA1 HIS 136 HE1 0.13 0.02 0.00 -0.04 7.75 7.86