============================================================================= 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 0.735 -5.285 -4.083 -99.200 -91.000 TRP6 4 1.020 -1.372 -6.215 -3.483 -99.200 -91.000 TYR 11 0.840 4.574 -7.985 -11.614 -99.200 -91.000 HIS 21 0.900 -4.341 5.939 -10.156 -99.200 -91.000 HIS 22 0.900 -0.490 5.408 -16.144 -99.200 -91.000 TYR 34 0.840 -4.651 -7.342 -21.520 -99.200 -91.000 HIS 36 0.900 -8.977 -8.431 -20.103 -99.200 -91.000 TRP 37 1.040 -16.555 -8.360 -16.684 -99.200 -91.000 TRP6 37 1.020 -17.514 -10.286 -17.650 -99.200 -91.000 PHE 38 1.000 -10.514 -10.762 -12.308 -99.200 -91.000 TYR 42 0.840 -18.882 -12.674 -9.698 -99.200 -91.000 PHE 57 1.000 -10.236 -9.667 -5.263 -99.200 -91.000 HIS 68 0.900 -19.246 -8.493 -19.603 -99.200 -91.000 HIS 78 0.900 -22.502 -3.495 -9.575 -99.200 -91.000 TYR 79 0.840 -16.838 -3.431 -16.187 -99.200 -91.000 PHE 83 1.000 -3.734 -1.327 -17.799 -99.200 -91.000 PHE 86 1.000 4.086 -4.984 -19.831 -99.200 -91.000 HIS 90 0.900 7.127 -1.711 -20.353 -99.200 -91.000 TYR 92 0.840 0.015 -3.479 -23.015 -99.200 -91.000 PHE 94 1.000 -2.528 1.760 -21.488 -99.200 -91.000 TYR 110 0.840 -9.726 -1.198 -12.459 -99.200 -91.000 TYR 112 0.840 -17.909 1.651 -14.358 -99.200 -91.000 PHE 117 1.000 -4.590 -2.743 -5.174 -99.200 -91.000 HIS 123 0.900 -4.239 -16.044 -15.495 -99.200 -91.000 HIS 136 0.900 -0.493 -6.516 -0.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4yA4 ALA 1 HA 0.15 -0.06 0.25 -0.75 4.34 3.93 1r4yA4 ALA 1 HB3 0.07 -0.01 0.11 -0.04 1.41 1.53 1r4yA4 VAL 2 H 0.10 0.04 0.09 -0.55 8.24 7.92 1r4yA4 VAL 2 HA 0.07 -0.01 0.33 -0.75 4.13 3.76 1r4yA4 VAL 2 HB 0.02 0.01 -0.01 -0.04 2.12 2.10 1r4yA4 VAL 2 HG13 0.02 0.06 -0.16 -0.04 0.97 0.85 1r4yA4 VAL 2 HG23 -0.06 0.03 0.10 -0.04 0.95 0.98 1r4yA4 THR 3 H 0.06 0.18 0.12 -0.55 8.28 8.09 1r4yA4 THR 3 HA 0.27 0.08 0.95 -0.75 4.39 4.94 1r4yA4 THR 3 HB 0.06 0.02 0.10 -0.04 4.32 4.46 1r4yA4 THR 3 HG23 0.08 -0.01 -0.34 -0.04 1.22 0.90 1r4yA4 TRP 4 H 0.62 0.62 0.26 -0.55 7.97 8.93 1r4yA4 TRP 4 HA 0.16 0.11 0.65 -0.75 4.62 4.79 1r4yA4 TRP 4 HB2 0.14 0.06 0.07 -0.04 3.23 3.45 1r4yA4 TRP 4 HB3 0.11 -0.06 -0.05 -0.04 3.23 3.18 1r4yA4 TRP 4 HD1 0.09 -0.03 0.00 -0.04 7.22 7.25 1r4yA4 TRP 4 HE1 0.10 0.36 0.10 -0.04 10.20 10.72 1r4yA4 TRP 4 HE3 0.00 -0.05 -0.05 -0.04 7.59 7.45 1r4yA4 TRP 4 HZ2 -0.16 0.08 -0.01 -0.04 7.44 7.31 1r4yA4 TRP 4 HZ3 -0.15 0.00 0.11 -0.04 7.13 7.05 1r4yA4 TRP 4 HH2 -0.38 0.15 0.05 -0.04 7.19 6.97 1r4yA4 THR 5 H 0.21 0.29 0.11 -0.55 8.28 8.34 1r4yA4 THR 5 HA 0.30 0.27 0.91 -0.75 4.39 5.10 1r4yA4 THR 5 HB 0.07 0.13 -0.00 -0.04 4.32 4.47 1r4yA4 THR 5 HG23 0.06 -0.03 -0.18 -0.04 1.22 1.03 1r4yA4 CYS 6 H 0.32 0.28 -0.05 -0.55 8.50 8.50 1r4yA4 CYS 6 HA 0.11 0.19 0.82 -0.75 4.58 4.95 1r4yA4 CYS 6 HB2 0.14 -0.03 -0.10 -0.04 2.97 2.94 1r4yA4 CYS 6 HB3 0.08 0.04 -0.01 -0.04 2.97 3.04 1r4yA4 GLY 7 H 0.08 0.15 -0.22 -0.55 8.43 7.89 1r4yA4 GLY 7 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 1r4yA4 GLY 7 HA3 0.04 0.09 0.28 -0.51 4.01 3.91 1r4yA4 GLY 8 H 0.04 0.03 -0.25 -0.55 8.43 7.70 1r4yA4 GLY 8 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 1r4yA4 GLY 8 HA3 0.08 0.11 0.43 -0.51 4.01 4.11 1r4yA4 LEU 9 H -0.02 0.22 0.09 -0.55 8.37 8.11 1r4yA4 LEU 9 HA -0.12 0.18 0.80 -0.75 4.35 4.46 1r4yA4 LEU 9 HB2 -0.23 -0.00 0.02 -0.04 1.64 1.38 1r4yA4 LEU 9 HB3 -0.29 0.05 0.09 -0.04 1.64 1.45 1r4yA4 LEU 9 HG -0.03 0.07 -0.38 -0.04 1.64 1.26 1r4yA4 LEU 9 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1r4yA4 LEU 9 HD23 -0.05 0.00 0.08 -0.04 0.89 0.88 1r4yA4 LEU 10 H -0.21 0.15 0.14 -0.55 8.37 7.90 1r4yA4 LEU 10 HA -0.13 0.15 0.66 -0.75 4.35 4.28 1r4yA4 LEU 10 HB2 -0.08 -0.01 0.10 -0.04 1.64 1.61 1r4yA4 LEU 10 HB3 -0.04 0.00 -0.14 -0.04 1.64 1.42 1r4yA4 LEU 10 HG 0.01 0.07 -0.15 -0.04 1.64 1.53 1r4yA4 LEU 10 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.71 1r4yA4 LEU 10 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1r4yA4 TYR 11 H 0.13 0.76 0.15 -0.55 8.29 8.79 1r4yA4 TYR 11 HA 0.05 0.14 0.81 -0.75 4.56 4.81 1r4yA4 TYR 11 HB2 0.13 0.03 0.09 -0.04 3.06 3.28 1r4yA4 TYR 11 HB3 0.02 0.03 -0.15 -0.04 2.98 2.84 1r4yA4 TYR 11 HD2 0.05 0.02 -0.25 -0.04 7.15 6.93 1r4yA4 TYR 11 HE2 0.02 -0.09 0.01 -0.04 6.85 6.75 1r4yA4 ASN 12 H 0.11 0.26 0.09 -0.55 8.53 8.44 1r4yA4 ASN 12 HA 0.14 0.08 0.54 -0.75 4.76 4.77 1r4yA4 ASN 12 HB2 0.06 0.09 0.11 -0.04 2.88 3.10 1r4yA4 ASN 12 HB3 0.05 0.00 0.18 -0.04 2.79 2.99 1r4yA4 ASN 12 HD21 0.09 0.08 -0.02 -0.04 7.03 7.15 1r4yA4 ASN 12 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 1r4yA4 GLN 13 H 0.27 0.60 0.40 -0.55 8.47 9.20 1r4yA4 GLN 13 HA -0.28 0.03 0.31 -0.75 4.36 3.67 1r4yA4 GLN 13 HB2 0.47 0.29 0.19 -0.04 2.15 3.06 1r4yA4 GLN 13 HB3 0.11 -0.16 0.11 -0.04 2.02 2.04 1r4yA4 GLN 13 HG2 -0.09 0.09 0.03 -0.04 2.40 2.38 1r4yA4 GLN 13 HG3 -0.49 -0.15 -0.17 -0.04 2.39 1.54 1r4yA4 GLN 13 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.90 1r4yA4 GLN 13 HE22 0.26 0.10 0.02 -0.04 7.69 8.03 1r4yA4 ASN 14 H -0.02 0.11 -0.28 -0.55 8.53 7.80 1r4yA4 ASN 14 HA -0.16 0.07 0.41 -0.75 4.76 4.33 1r4yA4 ASN 14 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 1r4yA4 ASN 14 HB3 -0.03 0.05 0.02 -0.04 2.79 2.78 1r4yA4 ASN 14 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1r4yA4 ASN 14 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1r4yA4 LYS 15 H -0.02 0.25 -0.18 -0.55 8.42 7.92 1r4yA4 LYS 15 HA -0.02 -0.03 0.40 -0.75 4.32 3.92 1r4yA4 LYS 15 HB2 0.04 0.04 0.15 -0.04 1.87 2.06 1r4yA4 LYS 15 HB3 0.04 0.07 -0.05 -0.04 1.79 1.81 1r4yA4 LYS 15 HG2 0.08 0.07 0.08 -0.04 1.46 1.64 1r4yA4 LYS 15 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 1r4yA4 LYS 15 HD2 0.06 -0.01 0.09 -0.04 1.69 1.80 1r4yA4 LYS 15 HD3 0.06 0.03 0.06 -0.04 1.68 1.79 1r4yA4 LYS 15 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1r4yA4 LYS 15 HE3 0.03 -0.11 0.05 -0.04 2.99 2.92 1r4yA4 ALA 16 H -0.14 0.30 -0.58 -0.55 8.40 7.43 1r4yA4 ALA 16 HA -0.13 0.00 0.32 -0.75 4.34 3.78 1r4yA4 ALA 16 HB3 -0.35 -0.05 0.09 -0.04 1.41 1.06 1r4yA4 GLU 17 H -0.39 0.40 0.12 -0.55 8.60 8.18 1r4yA4 GLU 17 HA -0.19 0.07 0.40 -0.75 4.29 3.82 1r4yA4 GLU 17 HB2 -0.31 0.01 0.05 -0.04 2.09 1.80 1r4yA4 GLU 17 HB3 -0.38 -0.01 0.12 -0.04 1.99 1.69 1r4yA4 GLU 17 HG2 -0.48 0.07 0.09 -0.04 2.34 1.98 1r4yA4 GLU 17 HG3 -0.39 0.07 0.21 -0.04 2.34 2.20 1r4yA4 SER 18 H -0.33 0.74 -0.11 -0.55 8.46 8.21 1r4yA4 SER 18 HA -0.56 0.01 0.34 -0.75 4.49 3.53 1r4yA4 SER 18 HB2 -0.19 -0.03 -0.01 -0.04 3.95 3.68 1r4yA4 SER 18 HB3 -0.09 -0.09 0.04 -0.04 3.93 3.75 1r4yA4 ASN 19 H -0.12 0.58 0.09 -0.55 8.53 8.53 1r4yA4 ASN 19 HA -0.08 -0.07 0.40 -0.75 4.76 4.26 1r4yA4 ASN 19 HB2 0.08 -0.06 0.19 -0.04 2.88 3.05 1r4yA4 ASN 19 HB3 0.06 0.14 0.15 -0.04 2.79 3.09 1r4yA4 ASN 19 HD21 0.43 0.00 0.16 -0.04 7.03 7.58 1r4yA4 ASN 19 HD22 0.54 -0.13 0.18 -0.04 7.74 8.29 1r4yA4 SER 20 H -0.24 0.22 -0.90 -0.55 8.46 7.00 1r4yA4 SER 20 HA -0.82 0.00 0.51 -0.75 4.49 3.43 1r4yA4 SER 20 HB2 -0.12 -0.09 -0.01 -0.04 3.95 3.69 1r4yA4 SER 20 HB3 -0.12 0.18 0.13 -0.04 3.93 4.08 1r4yA4 HIS 21 H -0.21 0.53 0.22 -0.55 8.41 8.40 1r4yA4 HIS 21 HA -0.21 -0.05 0.40 -0.75 4.63 4.02 1r4yA4 HIS 21 HB2 -0.16 0.11 0.25 -0.04 3.26 3.42 1r4yA4 HIS 21 HB3 -0.01 -0.09 0.00 -0.04 3.20 3.06 1r4yA4 HIS 21 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.84 1r4yA4 HIS 21 HE1 -0.14 -0.04 -0.01 -0.04 7.75 7.52 1r4yA4 HIS 22 H -0.59 0.22 -0.50 -0.55 8.41 7.00 1r4yA4 HIS 22 HA 0.06 -0.00 0.52 -0.75 4.63 4.46 1r4yA4 HIS 22 HB2 0.35 0.04 -0.01 -0.04 3.26 3.61 1r4yA4 HIS 22 HB3 0.19 -0.10 0.03 -0.04 3.20 3.28 1r4yA4 HIS 22 HD2 0.10 -0.08 -0.13 -0.04 6.97 6.82 1r4yA4 HIS 22 HE1 0.13 -0.08 -0.11 -0.04 7.75 7.64 1r4yA4 ALA 23 H -0.42 0.14 -0.03 -0.55 8.40 7.54 1r4yA4 ALA 23 HA -0.54 -0.05 0.38 -0.75 4.34 3.37 1r4yA4 ALA 23 HB3 -1.39 -0.02 0.10 -0.04 1.41 0.06 1r4yA4 PRO 24 HA 0.02 0.08 0.52 -0.51 4.44 4.56 1r4yA4 PRO 24 HB2 0.09 0.01 -0.12 -0.04 2.28 2.23 1r4yA4 PRO 24 HB3 0.09 -0.01 0.07 -0.04 2.02 2.13 1r4yA4 PRO 24 HG2 0.13 0.03 -0.02 -0.04 2.03 2.13 1r4yA4 PRO 24 HG3 0.19 -0.02 0.04 -0.04 2.03 2.20 1r4yA4 PRO 24 HD2 -0.03 0.11 0.24 -0.04 3.68 3.96 1r4yA4 PRO 24 HD3 0.20 0.06 0.18 -0.04 3.65 4.05 1r4yA4 LEU 25 H 0.02 0.13 0.13 -0.55 8.37 8.11 1r4yA4 LEU 25 HA 0.15 0.06 0.37 -0.75 4.35 4.16 1r4yA4 LEU 25 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 1r4yA4 LEU 25 HB3 0.14 -0.06 0.17 -0.04 1.64 1.85 1r4yA4 LEU 25 HG 0.41 -0.05 -0.10 -0.04 1.64 1.86 1r4yA4 LEU 25 HD13 0.12 0.03 -0.11 -0.04 0.93 0.94 1r4yA4 LEU 25 HD23 -0.10 0.05 -0.01 -0.04 0.89 0.79 1r4yA4 SER 26 H 0.18 0.44 0.26 -0.55 8.46 8.80 1r4yA4 SER 26 HA 0.23 -0.04 0.25 -0.75 4.49 4.17 1r4yA4 SER 26 HB2 0.12 0.01 -0.59 -0.04 3.95 3.44 1r4yA4 SER 26 HB3 0.12 0.04 -0.23 -0.04 3.93 3.81 1r4yA4 ASP 27 H 0.21 0.10 0.03 -0.55 8.40 8.19 1r4yA4 ASP 27 HA 0.23 0.15 0.72 -0.75 4.63 4.98 1r4yA4 ASP 27 HB2 0.47 -0.02 0.02 -0.04 2.71 3.14 1r4yA4 ASP 27 HB3 0.38 -0.12 0.17 -0.04 2.70 3.09 1r4yA4 GLY 28 H 0.20 0.31 0.41 -0.55 8.43 8.81 1r4yA4 GLY 28 HA2 0.09 0.20 0.48 -0.51 4.01 4.27 1r4yA4 GLY 28 HA3 0.11 -0.07 0.42 -0.51 4.01 3.97 1r4yA4 LYS 29 H 0.12 0.25 -0.05 -0.55 8.42 8.19 1r4yA4 LYS 29 HA 0.07 0.09 0.48 -0.75 4.32 4.20 1r4yA4 LYS 29 HB2 0.10 -0.04 -0.42 -0.04 1.87 1.47 1r4yA4 LYS 29 HB3 0.08 -0.06 0.05 -0.04 1.79 1.82 1r4yA4 LYS 29 HG2 0.05 0.17 0.23 -0.04 1.46 1.87 1r4yA4 LYS 29 HG3 0.06 0.05 -0.07 -0.04 1.46 1.45 1r4yA4 LYS 29 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 1r4yA4 LYS 29 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 1r4yA4 LYS 29 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 1r4yA4 LYS 29 HE3 0.04 0.08 0.06 -0.04 2.99 3.12 1r4yA4 THR 30 H 0.11 0.16 0.02 -0.55 8.28 8.02 1r4yA4 THR 30 HA 0.13 0.13 0.87 -0.75 4.39 4.77 1r4yA4 THR 30 HB 0.31 0.21 0.06 -0.04 4.32 4.86 1r4yA4 THR 30 HG23 0.21 0.02 -0.35 -0.04 1.22 1.05 1r4yA4 GLY 31 H 0.09 0.14 0.17 -0.55 8.43 8.28 1r4yA4 GLY 31 HA2 0.04 -0.05 0.27 -0.51 4.01 3.77 1r4yA4 GLY 31 HA3 0.03 0.21 0.02 -0.51 4.01 3.76 1r4yA4 SER 32 H 0.08 0.27 -0.50 -0.55 8.46 7.77 1r4yA4 SER 32 HA 0.08 0.16 0.55 -0.75 4.49 4.53 1r4yA4 SER 32 HB2 0.08 0.17 0.04 -0.04 3.95 4.19 1r4yA4 SER 32 HB3 0.15 -0.10 0.11 -0.04 3.93 4.05 1r4yA4 SER 33 H 0.19 0.13 -0.10 -0.55 8.46 8.13 1r4yA4 SER 33 HA 0.00 0.10 0.29 -0.75 4.49 4.12 1r4yA4 SER 33 HB2 -0.37 -0.08 0.04 -0.04 3.95 3.50 1r4yA4 SER 33 HB3 -0.12 0.29 0.24 -0.04 3.93 4.30 1r4yA4 TYR 34 H 0.05 0.07 0.08 -0.55 8.29 7.94 1r4yA4 TYR 34 HA 0.19 -0.01 0.21 -0.75 4.56 4.19 1r4yA4 TYR 34 HB2 0.18 -0.02 0.06 -0.04 3.06 3.24 1r4yA4 TYR 34 HB3 0.14 0.05 0.12 -0.04 2.98 3.25 1r4yA4 TYR 34 HD2 0.20 0.04 0.03 -0.04 7.15 7.38 1r4yA4 TYR 34 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1r4yA4 PRO 35 HA 0.63 0.07 0.46 -0.51 4.44 5.09 1r4yA4 PRO 35 HB2 0.17 0.02 -0.02 -0.04 2.28 2.41 1r4yA4 PRO 35 HB3 0.33 -0.02 -0.05 -0.04 2.02 2.23 1r4yA4 PRO 35 HG2 0.09 0.25 0.04 -0.04 2.03 2.37 1r4yA4 PRO 35 HG3 -0.25 -0.01 -0.07 -0.04 2.03 1.65 1r4yA4 PRO 35 HD2 0.13 0.13 0.12 -0.04 3.68 4.02 1r4yA4 PRO 35 HD3 -0.03 0.03 0.44 -0.04 3.65 4.06 1r4yA4 HIS 36 H 0.35 0.44 0.32 -0.55 8.41 8.98 1r4yA4 HIS 36 HA 0.13 -0.08 0.80 -0.75 4.63 4.74 1r4yA4 HIS 36 HB2 0.08 -0.02 0.21 -0.04 3.26 3.49 1r4yA4 HIS 36 HB3 -0.02 0.13 -0.05 -0.04 3.20 3.22 1r4yA4 HIS 36 HD2 0.27 0.16 0.14 -0.04 6.97 7.49 1r4yA4 HIS 36 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.69 1r4yA4 TRP 37 H 0.37 0.09 0.18 -0.55 7.97 8.07 1r4yA4 TRP 37 HA -0.32 0.30 0.66 -0.75 4.62 4.50 1r4yA4 TRP 37 HB2 0.37 0.03 0.13 -0.04 3.23 3.72 1r4yA4 TRP 37 HB3 0.10 -0.03 0.16 -0.04 3.23 3.42 1r4yA4 TRP 37 HD1 -0.17 0.28 -0.01 -0.04 7.22 7.28 1r4yA4 TRP 37 HE1 -0.04 -0.03 -0.20 -0.04 10.20 9.88 1r4yA4 TRP 37 HE3 -0.48 0.01 -0.00 -0.04 7.59 7.07 1r4yA4 TRP 37 HZ2 -0.10 -0.07 -0.30 -0.04 7.44 6.93 1r4yA4 TRP 37 HZ3 -0.49 0.05 -0.02 -0.04 7.13 6.63 1r4yA4 TRP 37 HH2 -0.20 0.33 -0.52 -0.04 7.19 6.76 1r4yA4 PHE 38 H -0.24 0.94 0.06 -0.55 8.34 8.55 1r4yA4 PHE 38 HA -0.60 0.13 0.69 -0.75 4.62 4.09 1r4yA4 PHE 38 HB2 -0.38 -0.04 -0.15 -0.04 3.15 2.54 1r4yA4 PHE 38 HB3 -0.35 -0.01 -0.34 -0.04 3.06 2.31 1r4yA4 PHE 38 HD2 -0.23 0.02 -0.09 -0.04 7.28 6.93 1r4yA4 PHE 38 HE2 0.02 0.04 -0.07 -0.04 7.38 7.32 1r4yA4 PHE 38 HZ -0.03 0.01 -0.05 -0.04 7.32 7.21 1r4yA4 THR 39 H -1.42 0.35 -0.18 -0.55 8.28 6.48 1r4yA4 THR 39 HA -1.39 0.04 0.20 -0.75 4.39 2.48 1r4yA4 THR 39 HB -0.63 0.33 -0.10 -0.04 4.32 3.87 1r4yA4 THR 39 HG23 -1.86 0.03 -0.04 -0.04 1.22 -0.69 1r4yA4 ASN 40 H -0.92 0.06 -0.51 -0.55 8.53 6.62 1r4yA4 ASN 40 HA -1.04 -0.01 0.22 -0.75 4.76 3.17 1r4yA4 ASN 40 HB2 -1.77 0.09 -0.08 -0.04 2.88 1.08 1r4yA4 ASN 40 HB3 -0.31 0.21 0.11 -0.04 2.79 2.75 1r4yA4 ASN 40 HD21 0.15 0.15 0.06 -0.04 7.03 7.35 1r4yA4 ASN 40 HD22 0.17 0.11 0.10 -0.04 7.74 8.07 1r4yA4 GLY 41 H -0.35 -0.02 -0.77 -0.55 8.43 6.74 1r4yA4 GLY 41 HA2 -0.16 -0.01 0.24 -0.51 4.01 3.56 1r4yA4 GLY 41 HA3 -0.22 0.16 0.72 -0.51 4.01 4.16 1r4yA4 TYR 42 H -0.08 0.42 -0.36 -0.55 8.29 7.73 1r4yA4 TYR 42 HA -0.01 -0.02 0.27 -0.75 4.56 4.04 1r4yA4 TYR 42 HB2 -0.01 0.22 0.05 -0.04 3.06 3.28 1r4yA4 TYR 42 HB3 0.14 -0.25 -0.09 -0.04 2.98 2.74 1r4yA4 TYR 42 HD2 -0.06 0.04 -0.15 -0.04 7.15 6.93 1r4yA4 TYR 42 HE2 0.01 0.01 0.11 -0.04 6.85 6.94 1r4yA4 ASP 43 H 0.24 0.20 0.16 -0.55 8.40 8.44 1r4yA4 ASP 43 HA 0.14 0.20 0.58 -0.75 4.63 4.80 1r4yA4 ASP 43 HB2 0.12 0.05 0.18 -0.04 2.71 3.02 1r4yA4 ASP 43 HB3 0.12 -0.00 -0.12 -0.04 2.70 2.66 1r4yA4 GLY 44 H 0.29 -0.11 0.02 -0.55 8.43 8.08 1r4yA4 GLY 44 HA2 0.22 0.02 0.12 -0.51 4.01 3.85 1r4yA4 GLY 44 HA3 0.08 0.23 0.80 -0.51 4.01 4.61 1r4yA4 ASP 45 H 0.11 -0.02 0.03 -0.55 8.40 7.98 1r4yA4 ASP 45 HA -0.05 0.19 0.90 -0.75 4.63 4.92 1r4yA4 ASP 45 HB2 0.05 -0.06 -0.12 -0.04 2.71 2.54 1r4yA4 ASP 45 HB3 0.03 -0.05 0.06 -0.04 2.70 2.71 1r4yA4 GLY 46 H 0.08 0.02 0.13 -0.55 8.43 8.12 1r4yA4 GLY 46 HA2 -0.03 0.40 0.68 -0.51 4.01 4.55 1r4yA4 GLY 46 HA3 0.05 -0.03 0.36 -0.51 4.01 3.88 1r4yA4 LYS 47 H 0.12 0.04 0.19 -0.55 8.42 8.22 1r4yA4 LYS 47 HA 0.38 0.26 0.82 -0.75 4.32 5.03 1r4yA4 LYS 47 HB2 0.07 0.03 0.19 -0.04 1.87 2.11 1r4yA4 LYS 47 HB3 0.11 0.03 0.07 -0.04 1.79 1.96 1r4yA4 LYS 47 HG2 0.07 -0.04 0.06 -0.04 1.46 1.51 1r4yA4 LYS 47 HG3 0.07 -0.05 -0.10 -0.04 1.46 1.34 1r4yA4 LYS 47 HD2 0.03 0.19 -0.02 -0.04 1.69 1.84 1r4yA4 LYS 47 HD3 0.04 -0.00 0.02 -0.04 1.68 1.69 1r4yA4 LYS 47 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 1r4yA4 LYS 47 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1r4yA4 LEU 48 H -0.03 0.18 0.16 -0.55 8.37 8.14 1r4yA4 LEU 48 HA 0.03 0.03 0.89 -0.75 4.35 4.54 1r4yA4 LEU 48 HB2 -0.17 0.11 -0.09 -0.04 1.64 1.45 1r4yA4 LEU 48 HB3 -0.18 0.16 -0.12 -0.04 1.64 1.46 1r4yA4 LEU 48 HG -0.97 -0.08 -0.18 -0.04 1.64 0.36 1r4yA4 LEU 48 HD13 -0.29 0.01 0.03 -0.04 0.93 0.64 1r4yA4 LEU 48 HD23 -0.78 0.02 -0.34 -0.04 0.89 -0.25 1r4yA4 PRO 49 HA 0.00 0.07 0.45 -0.51 4.44 4.45 1r4yA4 PRO 49 HB2 -0.01 0.10 -0.10 -0.04 2.28 2.23 1r4yA4 PRO 49 HB3 0.01 0.00 0.05 -0.04 2.02 2.04 1r4yA4 PRO 49 HG2 -0.02 0.12 -0.10 -0.04 2.03 2.00 1r4yA4 PRO 49 HG3 0.01 0.03 0.00 -0.04 2.03 2.03 1r4yA4 PRO 49 HD2 -0.05 0.20 0.07 -0.04 3.68 3.85 1r4yA4 PRO 49 HD3 0.01 0.04 0.16 -0.04 3.65 3.83 1r4yA4 LYS 50 H -0.01 0.11 0.10 -0.55 8.42 8.06 1r4yA4 LYS 50 HA -0.02 0.05 0.49 -0.75 4.32 4.08 1r4yA4 LYS 50 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1r4yA4 LYS 50 HB3 -0.01 -0.02 0.20 -0.04 1.79 1.92 1r4yA4 LYS 50 HG2 -0.01 0.04 -0.18 -0.04 1.46 1.27 1r4yA4 LYS 50 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1r4yA4 LYS 50 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 1r4yA4 LYS 50 HD3 -0.01 -0.01 0.12 -0.04 1.68 1.74 1r4yA4 LYS 50 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1r4yA4 LYS 50 HE3 -0.01 0.02 -0.17 -0.04 2.99 2.79 1r4yA4 GLY 51 H -0.04 0.25 0.32 -0.55 8.43 8.42 1r4yA4 GLY 51 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.73 1r4yA4 GLY 51 HA3 -0.03 0.16 0.87 -0.51 4.01 4.50 1r4yA4 ARG 52 H -0.06 0.17 0.22 -0.55 8.46 8.24 1r4yA4 ARG 52 HA -0.07 0.09 0.60 -0.75 4.34 4.20 1r4yA4 ARG 52 HB2 -0.11 0.04 -0.11 -0.04 1.90 1.68 1r4yA4 ARG 52 HB3 -0.17 -0.01 -0.19 -0.04 1.80 1.39 1r4yA4 ARG 52 HG2 -0.06 0.16 -0.19 -0.04 1.67 1.54 1r4yA4 ARG 52 HG3 -0.08 0.12 -0.05 -0.04 1.67 1.61 1r4yA4 ARG 52 HD2 -0.11 0.04 0.11 -0.04 3.22 3.22 1r4yA4 ARG 52 HD3 -0.10 -0.15 0.12 -0.04 3.22 3.05 1r4yA4 THR 53 H -0.10 0.20 0.03 -0.55 8.28 7.86 1r4yA4 THR 53 HA -0.11 0.19 0.92 -0.75 4.39 4.64 1r4yA4 THR 53 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 1r4yA4 THR 53 HG23 -0.07 0.04 -0.03 -0.04 1.22 1.12 1r4yA4 PRO 54 HA -0.14 0.26 0.70 -0.51 4.44 4.75 1r4yA4 PRO 54 HB2 -0.05 0.10 0.02 -0.04 2.28 2.31 1r4yA4 PRO 54 HB3 -0.24 0.14 0.15 -0.04 2.02 2.03 1r4yA4 PRO 54 HG2 -0.12 0.02 -0.00 -0.04 2.03 1.89 1r4yA4 PRO 54 HG3 -0.45 0.00 0.01 -0.04 2.03 1.55 1r4yA4 PRO 54 HD2 -0.13 0.05 0.18 -0.04 3.68 3.74 1r4yA4 PRO 54 HD3 -0.22 0.11 -0.05 -0.04 3.65 3.46 1r4yA4 ILE 55 H -0.04 0.12 0.16 -0.55 8.25 7.93 1r4yA4 ILE 55 HA -0.21 0.06 0.57 -0.75 4.18 3.84 1r4yA4 ILE 55 HB -0.06 -0.01 0.03 -0.04 1.89 1.81 1r4yA4 ILE 55 HG12 -0.02 0.14 -0.11 -0.04 1.49 1.47 1r4yA4 ILE 55 HG13 0.19 -0.02 0.04 -0.04 1.21 1.37 1r4yA4 ILE 55 HG23 -0.26 0.03 -0.06 -0.04 0.93 0.60 1r4yA4 ILE 55 HD13 0.10 -0.04 -0.29 -0.04 0.88 0.61 1r4yA4 LYS 56 H -0.32 0.10 0.20 -0.55 8.42 7.85 1r4yA4 LYS 56 HA -0.33 0.15 0.77 -0.75 4.32 4.16 1r4yA4 LYS 56 HB2 -0.13 0.08 0.06 -0.04 1.87 1.85 1r4yA4 LYS 56 HB3 -0.16 -0.00 0.08 -0.04 1.79 1.67 1r4yA4 LYS 56 HG2 -0.04 0.02 -0.06 -0.04 1.46 1.34 1r4yA4 LYS 56 HG3 -0.05 0.02 -0.25 -0.04 1.46 1.13 1r4yA4 LYS 56 HD2 0.04 -0.14 0.03 -0.04 1.69 1.58 1r4yA4 LYS 56 HD3 -0.02 0.11 0.10 -0.04 1.68 1.82 1r4yA4 LYS 56 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.95 1r4yA4 LYS 56 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1r4yA4 PHE 57 H 0.02 -0.02 0.15 -0.55 8.34 7.93 1r4yA4 PHE 57 HA 0.03 0.22 0.84 -0.75 4.62 4.96 1r4yA4 PHE 57 HB2 0.01 -0.26 0.11 -0.04 3.15 2.97 1r4yA4 PHE 57 HB3 -0.02 0.19 0.07 -0.04 3.06 3.26 1r4yA4 PHE 57 HD2 -0.01 0.01 -0.20 -0.04 7.28 7.04 1r4yA4 PHE 57 HE2 0.02 0.04 -0.14 -0.04 7.38 7.26 1r4yA4 PHE 57 HZ 0.23 -0.07 -0.10 -0.04 7.32 7.34 1r4yA4 GLY 58 H 0.21 0.03 0.22 -0.55 8.43 8.35 1r4yA4 GLY 58 HA2 0.08 0.03 0.32 -0.51 4.01 3.93 1r4yA4 GLY 58 HA3 0.10 0.25 0.84 -0.51 4.01 4.69 1r4yA4 LYS 59 H 0.18 -0.01 0.11 -0.55 8.42 8.15 1r4yA4 LYS 59 HA 0.07 0.24 0.92 -0.75 4.32 4.80 1r4yA4 LYS 59 HB2 0.04 0.11 0.10 -0.04 1.87 2.08 1r4yA4 LYS 59 HB3 0.03 -0.32 0.06 -0.04 1.79 1.51 1r4yA4 LYS 59 HG2 0.06 0.09 -0.01 -0.04 1.46 1.56 1r4yA4 LYS 59 HG3 0.03 0.17 -0.01 -0.04 1.46 1.61 1r4yA4 LYS 59 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 1r4yA4 LYS 59 HD3 0.04 -0.11 0.12 -0.04 1.68 1.69 1r4yA4 LYS 59 HE2 0.05 0.06 0.01 -0.04 2.99 3.06 1r4yA4 LYS 59 HE3 0.03 0.05 -0.00 -0.04 2.99 3.03 1r4yA4 SER 60 H 0.05 0.23 0.18 -0.55 8.46 8.38 1r4yA4 SER 60 HA 0.07 0.15 0.49 -0.75 4.49 4.44 1r4yA4 SER 60 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1r4yA4 SER 60 HB3 0.04 0.04 0.01 -0.04 3.93 3.98 1r4yA4 ASP 61 H 0.04 -0.04 -0.27 -0.55 8.40 7.59 1r4yA4 ASP 61 HA 0.05 0.24 0.68 -0.75 4.63 4.84 1r4yA4 ASP 61 HB2 0.02 -0.06 0.09 -0.04 2.71 2.72 1r4yA4 ASP 61 HB3 0.04 0.14 -0.01 -0.04 2.70 2.83 1r4yA4 CYS 62 H 0.01 -0.04 -0.04 -0.55 8.50 7.88 1r4yA4 CYS 62 HA -0.01 0.19 0.43 -0.75 4.58 4.44 1r4yA4 CYS 62 HB2 -0.25 0.03 0.07 -0.04 2.97 2.78 1r4yA4 CYS 62 HB3 -0.21 -0.07 -0.01 -0.04 2.97 2.64 1r4yA4 ASP 63 H 0.11 -0.13 -0.64 -0.55 8.40 7.19 1r4yA4 ASP 63 HA 0.23 0.12 0.67 -0.75 4.63 4.89 1r4yA4 ASP 63 HB2 0.16 -0.10 0.09 -0.04 2.71 2.82 1r4yA4 ASP 63 HB3 0.11 -0.11 0.13 -0.04 2.70 2.79 1r4yA4 ARG 64 H 0.10 -0.01 -0.48 -0.55 8.46 7.52 1r4yA4 ARG 64 HA 0.10 -0.06 0.32 -0.75 4.34 3.95 1r4yA4 ARG 64 HB2 0.07 -0.12 0.14 -0.04 1.90 1.96 1r4yA4 ARG 64 HB3 0.08 0.13 0.24 -0.04 1.80 2.21 1r4yA4 ARG 64 HG2 0.16 0.07 -0.41 -0.04 1.67 1.45 1r4yA4 ARG 64 HG3 0.20 0.19 -0.35 -0.04 1.67 1.67 1r4yA4 ARG 64 HD2 0.20 0.02 -0.01 -0.04 3.22 3.40 1r4yA4 ARG 64 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.10 1r4yA4 PRO 65 HA -0.24 0.17 0.42 -0.51 4.44 4.28 1r4yA4 PRO 65 HB2 0.01 -0.04 0.12 -0.04 2.28 2.33 1r4yA4 PRO 65 HB3 0.12 -0.02 -0.05 -0.04 2.02 2.03 1r4yA4 PRO 65 HG2 0.10 -0.01 0.11 -0.04 2.03 2.20 1r4yA4 PRO 65 HG3 0.09 -0.05 0.06 -0.04 2.03 2.09 1r4yA4 PRO 65 HD2 0.11 0.07 0.17 -0.04 3.68 3.99 1r4yA4 PRO 65 HD3 0.10 0.05 0.22 -0.04 3.65 3.97 1r4yA4 PRO 66 HA -0.28 0.23 0.27 -0.51 4.44 4.15 1r4yA4 PRO 66 HB2 0.11 -0.13 -0.13 -0.04 2.28 2.09 1r4yA4 PRO 66 HB3 -0.05 0.08 0.08 -0.04 2.02 2.08 1r4yA4 PRO 66 HG2 -0.50 -0.16 -0.06 -0.04 2.03 1.28 1r4yA4 PRO 66 HG3 -0.66 0.13 0.03 -0.04 2.03 1.49 1r4yA4 PRO 66 HD2 -1.46 0.17 0.22 -0.04 3.68 2.57 1r4yA4 PRO 66 HD3 -1.45 0.34 0.25 -0.04 3.65 2.76 1r4yA4 LYS 67 H -0.28 0.14 -0.17 -0.55 8.42 7.55 1r4yA4 LYS 67 HA -0.22 0.36 0.81 -0.75 4.32 4.51 1r4yA4 LYS 67 HB2 -0.36 0.18 -0.06 -0.04 1.87 1.60 1r4yA4 LYS 67 HB3 -0.43 -0.32 0.16 -0.04 1.79 1.16 1r4yA4 LYS 67 HG2 -0.18 -0.19 -0.03 -0.04 1.46 1.02 1r4yA4 LYS 67 HG3 -0.25 0.14 -0.18 -0.04 1.46 1.13 1r4yA4 LYS 67 HD2 -0.10 0.23 0.09 -0.04 1.69 1.87 1r4yA4 LYS 67 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.52 1r4yA4 LYS 67 HE2 -0.09 -0.12 0.00 -0.04 2.99 2.74 1r4yA4 LYS 67 HE3 -0.15 0.16 0.03 -0.04 2.99 2.98 1r4yA4 HIS 68 H -0.21 0.21 -0.32 -0.55 8.41 7.54 1r4yA4 HIS 68 HA -0.84 0.15 0.84 -0.75 4.63 4.03 1r4yA4 HIS 68 HB2 -1.45 -0.09 -0.04 -0.04 3.26 1.65 1r4yA4 HIS 68 HB3 -0.71 0.22 0.12 -0.04 3.20 2.78 1r4yA4 HIS 68 HD2 -0.45 0.04 0.00 -0.04 6.97 6.52 1r4yA4 HIS 68 HE1 0.03 -0.03 0.07 -0.04 7.75 7.78 1r4yA4 SER 69 H -1.35 0.23 0.24 -0.55 8.46 7.03 1r4yA4 SER 69 HA -0.39 0.24 0.65 -0.75 4.49 4.24 1r4yA4 SER 69 HB2 -0.44 -0.04 -0.24 -0.04 3.95 3.20 1r4yA4 SER 69 HB3 -0.33 -0.05 -0.08 -0.04 3.93 3.43 1r4yA4 LYS 70 H -0.24 0.18 0.07 -0.55 8.42 7.88 1r4yA4 LYS 70 HA -0.20 0.20 0.79 -0.75 4.32 4.35 1r4yA4 LYS 70 HB2 -0.12 -0.03 0.18 -0.04 1.87 1.85 1r4yA4 LYS 70 HB3 -0.09 0.04 0.24 -0.04 1.79 1.95 1r4yA4 LYS 70 HG2 -0.05 0.03 0.05 -0.04 1.46 1.46 1r4yA4 LYS 70 HG3 -0.08 0.04 0.01 -0.04 1.46 1.39 1r4yA4 LYS 70 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.57 1r4yA4 LYS 70 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.62 1r4yA4 LYS 70 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 1r4yA4 LYS 70 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1r4yA4 ASP 71 H -0.28 0.30 -0.29 -0.55 8.40 7.59 1r4yA4 ASP 71 HA -0.07 0.15 0.36 -0.75 4.63 4.31 1r4yA4 ASP 71 HB2 -0.10 0.19 0.14 -0.04 2.71 2.90 1r4yA4 ASP 71 HB3 -0.17 -0.22 -0.34 -0.04 2.70 1.93 1r4yA4 GLY 72 H -0.34 -0.01 -0.13 -0.55 8.43 7.40 1r4yA4 GLY 72 HA2 -0.07 0.00 0.43 -0.51 4.01 3.86 1r4yA4 GLY 72 HA3 0.01 0.35 0.96 -0.51 4.01 4.81 1r4yA4 ASN 73 H -0.18 0.29 -0.28 -0.55 8.53 7.81 1r4yA4 ASN 73 HA -0.84 0.20 0.76 -0.75 4.76 4.13 1r4yA4 ASN 73 HB2 -0.40 0.10 0.04 -0.04 2.88 2.57 1r4yA4 ASN 73 HB3 -0.17 -0.04 -0.11 -0.04 2.79 2.43 1r4yA4 ASN 73 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 1r4yA4 ASN 73 HD22 0.03 0.05 0.11 -0.04 7.74 7.90 1r4yA4 GLY 74 H -0.40 0.05 -0.34 -0.55 8.43 7.19 1r4yA4 GLY 74 HA2 -0.15 0.10 0.22 -0.51 4.01 3.67 1r4yA4 GLY 74 HA3 -0.21 -0.12 0.27 -0.51 4.01 3.44 1r4yA4 LYS 75 H -0.14 0.01 0.00 -0.55 8.42 7.73 1r4yA4 LYS 75 HA -0.04 0.21 0.65 -0.75 4.32 4.39 1r4yA4 LYS 75 HB2 -0.07 -0.04 0.17 -0.04 1.87 1.89 1r4yA4 LYS 75 HB3 -0.02 0.03 0.14 -0.04 1.79 1.90 1r4yA4 LYS 75 HG2 -0.04 0.07 -0.00 -0.04 1.46 1.45 1r4yA4 LYS 75 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1r4yA4 LYS 75 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1r4yA4 LYS 75 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1r4yA4 LYS 75 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1r4yA4 LYS 75 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 1r4yA4 THR 76 H -0.01 0.08 0.02 -0.55 8.28 7.82 1r4yA4 THR 76 HA 0.23 0.31 0.74 -0.75 4.39 4.92 1r4yA4 THR 76 HB 0.06 -0.06 -0.02 -0.04 4.32 4.25 1r4yA4 THR 76 HG23 0.11 -0.00 -0.07 -0.04 1.22 1.22 1r4yA4 ASP 77 H -0.17 -0.06 -0.46 -0.55 8.40 7.16 1r4yA4 ASP 77 HA -0.20 -0.04 0.36 -0.75 4.63 4.01 1r4yA4 ASP 77 HB2 -0.74 -0.07 -0.00 -0.04 2.71 1.86 1r4yA4 ASP 77 HB3 -0.86 0.15 0.15 -0.04 2.70 2.09 1r4yA4 HIS 78 H -0.20 0.05 0.17 -0.55 8.41 7.88 1r4yA4 HIS 78 HA 0.42 0.33 0.69 -0.75 4.63 5.31 1r4yA4 HIS 78 HB2 0.12 -0.02 0.26 -0.04 3.26 3.58 1r4yA4 HIS 78 HB3 0.14 0.05 0.20 -0.04 3.20 3.54 1r4yA4 HIS 78 HD2 0.03 0.03 -0.08 -0.04 6.97 6.91 1r4yA4 HIS 78 HE1 -0.01 -0.08 -0.03 -0.04 7.75 7.59 1r4yA4 TYR 79 H 0.17 0.25 -0.87 -0.55 8.29 7.30 1r4yA4 TYR 79 HA -0.01 -0.02 0.54 -0.75 4.56 4.32 1r4yA4 TYR 79 HB2 0.23 -0.08 -0.04 -0.04 3.06 3.13 1r4yA4 TYR 79 HB3 -0.23 0.20 -0.12 -0.04 2.98 2.79 1r4yA4 TYR 79 HD2 -0.20 -0.13 -0.06 -0.04 7.15 6.72 1r4yA4 TYR 79 HE2 -0.10 -0.11 -0.14 -0.04 6.85 6.46 1r4yA4 LEU 80 H 0.24 0.07 0.05 -0.55 8.37 8.18 1r4yA4 LEU 80 HA -0.08 0.36 0.93 -0.75 4.35 4.80 1r4yA4 LEU 80 HB2 -0.05 0.08 0.05 -0.04 1.64 1.68 1r4yA4 LEU 80 HB3 0.14 -0.08 -0.04 -0.04 1.64 1.62 1r4yA4 LEU 80 HG 0.01 0.05 -0.24 -0.04 1.64 1.42 1r4yA4 LEU 80 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1r4yA4 LEU 80 HD23 -0.10 -0.05 -0.24 -0.04 0.89 0.45 1r4yA4 LEU 81 H -0.49 0.55 0.26 -0.55 8.37 8.14 1r4yA4 LEU 81 HA -0.26 0.06 0.97 -0.75 4.35 4.36 1r4yA4 LEU 81 HB2 -0.61 0.03 -0.08 -0.04 1.64 0.94 1r4yA4 LEU 81 HB3 -0.18 0.06 -0.12 -0.04 1.64 1.35 1r4yA4 LEU 81 HG -0.86 0.07 -0.64 -0.04 1.64 0.18 1r4yA4 LEU 81 HD13 -0.21 0.03 -0.41 -0.04 0.93 0.29 1r4yA4 LEU 81 HD23 0.01 -0.04 -0.69 -0.04 0.89 0.13 1r4yA4 GLU 82 H -0.27 0.35 0.18 -0.55 8.60 8.31 1r4yA4 GLU 82 HA -0.32 0.39 0.98 -0.75 4.29 4.58 1r4yA4 GLU 82 HB2 -0.35 0.00 -0.11 -0.04 2.09 1.59 1r4yA4 GLU 82 HB3 -0.66 -0.07 -0.07 -0.04 1.99 1.14 1r4yA4 GLU 82 HG2 0.10 -0.02 -0.19 -0.04 2.34 2.20 1r4yA4 GLU 82 HG3 -0.02 0.01 -0.14 -0.04 2.34 2.15 1r4yA4 PHE 83 H -0.04 0.37 0.16 -0.55 8.34 8.27 1r4yA4 PHE 83 HA 0.02 0.16 0.97 -0.75 4.62 5.02 1r4yA4 PHE 83 HB2 0.02 0.06 -0.26 -0.04 3.15 2.93 1r4yA4 PHE 83 HB3 -0.08 -0.09 0.08 -0.04 3.06 2.93 1r4yA4 PHE 83 HD2 -0.05 -0.09 -0.17 -0.04 7.28 6.93 1r4yA4 PHE 83 HE2 -0.29 0.09 -0.25 -0.04 7.38 6.89 1r4yA4 PHE 83 HZ -1.71 -0.04 -0.01 -0.04 7.32 5.52 1r4yA4 PRO 84 HA -0.56 0.21 0.56 -0.51 4.44 4.14 1r4yA4 PRO 84 HB2 -1.09 0.00 -0.02 -0.04 2.28 1.13 1r4yA4 PRO 84 HB3 -0.79 0.12 0.07 -0.04 2.02 1.38 1r4yA4 PRO 84 HG2 -1.26 0.03 0.10 -0.04 2.03 0.87 1r4yA4 PRO 84 HG3 -2.46 0.02 0.08 -0.04 2.03 -0.37 1r4yA4 PRO 84 HD2 -1.08 0.12 0.16 -0.04 3.68 2.85 1r4yA4 PRO 84 HD3 -0.50 0.14 0.15 -0.04 3.65 3.41 1r4yA4 THR 85 H -0.49 0.42 0.32 -0.55 8.28 7.99 1r4yA4 THR 85 HA -0.39 0.10 0.86 -0.75 4.39 4.21 1r4yA4 THR 85 HB -0.08 0.09 -0.06 -0.04 4.32 4.23 1r4yA4 THR 85 HG23 -0.27 -0.02 -0.03 -0.04 1.22 0.87 1r4yA4 PHE 86 H -0.22 0.17 0.11 -0.55 8.34 7.86 1r4yA4 PHE 86 HA 0.02 0.16 0.61 -0.75 4.62 4.66 1r4yA4 PHE 86 HB2 -0.51 0.08 0.04 -0.04 3.15 2.72 1r4yA4 PHE 86 HB3 -0.24 -0.12 0.05 -0.04 3.06 2.71 1r4yA4 PHE 86 HD2 -0.16 0.03 0.02 -0.04 7.28 7.13 1r4yA4 PHE 86 HE2 0.03 0.08 -0.07 -0.04 7.38 7.38 1r4yA4 PHE 86 HZ -0.42 0.41 -0.07 -0.04 7.32 7.20 1r4yA4 PRO 87 HA 0.12 0.12 0.53 -0.51 4.44 4.70 1r4yA4 PRO 87 HB2 -0.06 0.01 0.04 -0.04 2.28 2.23 1r4yA4 PRO 87 HB3 -0.31 0.25 0.07 -0.04 2.02 1.99 1r4yA4 PRO 87 HG2 0.04 0.01 0.13 -0.04 2.03 2.16 1r4yA4 PRO 87 HG3 -0.05 0.03 0.06 -0.04 2.03 2.04 1r4yA4 PRO 87 HD2 0.24 0.06 0.23 -0.04 3.68 4.16 1r4yA4 PRO 87 HD3 0.42 0.22 0.24 -0.04 3.65 4.49 1r4yA4 ASP 88 H 0.08 0.16 0.05 -0.55 8.40 8.13 1r4yA4 ASP 88 HA 0.06 0.07 0.31 -0.75 4.63 4.31 1r4yA4 ASP 88 HB2 0.21 -0.12 -0.01 -0.04 2.71 2.74 1r4yA4 ASP 88 HB3 0.14 0.05 0.09 -0.04 2.70 2.94 1r4yA4 GLY 89 H 0.04 0.09 -0.96 -0.55 8.43 7.05 1r4yA4 GLY 89 HA2 0.08 0.08 0.21 -0.51 4.01 3.87 1r4yA4 GLY 89 HA3 0.08 0.14 0.67 -0.51 4.01 4.39 1r4yA4 HIS 90 H 0.08 -0.06 -0.45 -0.55 8.41 7.44 1r4yA4 HIS 90 HA 0.11 0.06 0.34 -0.75 4.63 4.38 1r4yA4 HIS 90 HB2 0.05 0.06 -0.05 -0.04 3.26 3.29 1r4yA4 HIS 90 HB3 0.04 -0.00 -0.02 -0.04 3.20 3.17 1r4yA4 HIS 90 HD2 0.21 0.08 -0.73 -0.04 6.97 6.50 1r4yA4 HIS 90 HE1 -0.73 0.02 -0.01 -0.04 7.75 6.99 1r4yA4 ASP 91 H 0.24 0.10 0.13 -0.55 8.40 8.32 1r4yA4 ASP 91 HA 0.41 0.08 0.56 -0.75 4.63 4.93 1r4yA4 ASP 91 HB2 0.22 0.01 0.17 -0.04 2.71 3.06 1r4yA4 ASP 91 HB3 0.17 -0.06 0.20 -0.04 2.70 2.97 1r4yA4 TYR 92 H 0.58 0.19 0.26 -0.55 8.29 8.76 1r4yA4 TYR 92 HA 0.61 -0.03 0.36 -0.75 4.56 4.74 1r4yA4 TYR 92 HB2 0.20 0.06 0.16 -0.04 3.06 3.44 1r4yA4 TYR 92 HB3 0.38 0.03 0.13 -0.04 2.98 3.48 1r4yA4 TYR 92 HD2 0.15 -0.06 0.02 -0.04 7.15 7.22 1r4yA4 TYR 92 HE2 0.23 -0.01 -0.03 -0.04 6.85 7.00 1r4yA4 LYS 93 H 0.31 0.12 0.12 -0.55 8.42 8.42 1r4yA4 LYS 93 HA -0.31 0.16 0.76 -0.75 4.32 4.16 1r4yA4 LYS 93 HB2 -0.12 -0.02 0.26 -0.04 1.87 1.95 1r4yA4 LYS 93 HB3 -0.05 0.05 0.15 -0.04 1.79 1.89 1r4yA4 LYS 93 HG2 0.14 0.01 0.15 -0.04 1.46 1.71 1r4yA4 LYS 93 HG3 0.06 0.01 0.18 -0.04 1.46 1.67 1r4yA4 LYS 93 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1r4yA4 LYS 93 HD3 0.07 -0.11 -0.01 -0.04 1.68 1.59 1r4yA4 LYS 93 HE2 0.02 0.10 -0.43 -0.04 2.99 2.64 1r4yA4 LYS 93 HE3 -0.03 0.07 0.18 -0.04 2.99 3.17 1r4yA4 PHE 94 H -0.82 0.68 -0.32 -0.55 8.34 7.33 1r4yA4 PHE 94 HA -0.51 0.09 0.47 -0.75 4.62 3.92 1r4yA4 PHE 94 HB2 0.15 0.25 0.14 -0.04 3.15 3.65 1r4yA4 PHE 94 HB3 -0.22 -0.04 0.00 -0.04 3.06 2.76 1r4yA4 PHE 94 HD2 0.17 -0.09 -0.12 -0.04 7.28 7.20 1r4yA4 PHE 94 HE2 0.28 -0.03 -0.06 -0.04 7.38 7.52 1r4yA4 PHE 94 HZ 0.27 -0.05 -0.10 -0.04 7.32 7.40 1r4yA4 ASP 95 H -0.44 -0.02 -0.55 -0.55 8.40 6.84 1r4yA4 ASP 95 HA 0.01 0.11 0.71 -0.75 4.63 4.70 1r4yA4 ASP 95 HB2 -0.30 0.06 0.03 -0.04 2.71 2.45 1r4yA4 ASP 95 HB3 -0.21 -0.03 0.06 -0.04 2.70 2.48 1r4yA4 SER 96 H -0.15 0.03 -0.12 -0.55 8.46 7.67 1r4yA4 SER 96 HA -0.03 0.03 0.49 -0.75 4.49 4.22 1r4yA4 SER 96 HB2 -0.07 -0.12 0.10 -0.04 3.95 3.81 1r4yA4 SER 96 HB3 -0.04 0.23 0.10 -0.04 3.93 4.18 1r4yA4 LYS 97 H 0.00 0.14 0.18 -0.55 8.42 8.20 1r4yA4 LYS 97 HA 0.03 0.16 -0.21 -0.75 4.32 3.54 1r4yA4 LYS 97 HB2 0.03 0.22 0.09 -0.04 1.87 2.16 1r4yA4 LYS 97 HB3 0.02 -0.06 0.16 -0.04 1.79 1.88 1r4yA4 LYS 97 HG2 0.01 -0.12 0.11 -0.04 1.46 1.42 1r4yA4 LYS 97 HG3 0.02 0.03 -0.24 -0.04 1.46 1.23 1r4yA4 LYS 97 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1r4yA4 LYS 97 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 1r4yA4 LYS 97 HE2 0.01 -0.00 0.05 -0.04 2.99 3.00 1r4yA4 LYS 97 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1r4yA4 LYS 98 H 0.01 0.08 -0.10 -0.55 8.42 7.86 1r4yA4 LYS 98 HA 0.03 0.07 0.52 -0.75 4.32 4.18 1r4yA4 LYS 98 HB2 0.02 -0.04 -0.16 -0.04 1.87 1.65 1r4yA4 LYS 98 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.66 1r4yA4 LYS 98 HG2 0.03 0.19 0.10 -0.04 1.46 1.74 1r4yA4 LYS 98 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 1r4yA4 LYS 98 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1r4yA4 LYS 98 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1r4yA4 LYS 98 HE2 0.03 0.05 0.06 -0.04 2.99 3.10 1r4yA4 LYS 98 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 1r4yA4 PRO 99 HA 0.02 0.10 0.31 -0.51 4.44 4.36 1r4yA4 PRO 99 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1r4yA4 PRO 99 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1r4yA4 PRO 99 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 1r4yA4 PRO 99 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1r4yA4 PRO 99 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 1r4yA4 PRO 99 HD3 0.00 0.10 0.29 -0.04 3.65 4.00 1r4yA4 LYS 100 H 0.05 0.17 0.09 -0.55 8.42 8.19 1r4yA4 LYS 100 HA 0.08 0.14 0.66 -0.75 4.32 4.45 1r4yA4 LYS 100 HB2 0.14 0.05 0.09 -0.04 1.87 2.11 1r4yA4 LYS 100 HB3 0.08 0.30 -0.18 -0.04 1.79 1.94 1r4yA4 LYS 100 HG2 0.10 -0.15 0.03 -0.04 1.46 1.40 1r4yA4 LYS 100 HG3 0.19 0.11 -0.38 -0.04 1.46 1.34 1r4yA4 LYS 100 HD2 0.13 0.14 0.03 -0.04 1.69 1.95 1r4yA4 LYS 100 HD3 0.10 -0.07 -0.01 -0.04 1.68 1.66 1r4yA4 LYS 100 HE2 0.37 0.03 -0.11 -0.04 2.99 3.24 1r4yA4 LYS 100 HE3 0.19 -0.01 -0.08 -0.04 2.99 3.04 1r4yA4 GLU 101 H 0.25 0.13 0.11 -0.55 8.60 8.54 1r4yA4 GLU 101 HA 0.09 0.02 0.61 -0.75 4.29 4.25 1r4yA4 GLU 101 HB2 0.14 -0.06 0.14 -0.04 2.09 2.26 1r4yA4 GLU 101 HB3 0.35 0.07 0.08 -0.04 1.99 2.44 1r4yA4 GLU 101 HG2 -0.01 -0.06 0.16 -0.04 2.34 2.38 1r4yA4 GLU 101 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 1r4yA4 ASN 102 H 0.07 0.00 0.17 -0.55 8.53 8.22 1r4yA4 ASN 102 HA 0.08 0.06 0.40 -0.75 4.76 4.55 1r4yA4 ASN 102 HB2 0.04 -0.11 0.16 -0.04 2.88 2.93 1r4yA4 ASN 102 HB3 0.06 0.15 -0.04 -0.04 2.79 2.93 1r4yA4 ASN 102 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 1r4yA4 ASN 102 HD22 0.04 -0.02 0.09 -0.04 7.74 7.82 1r4yA4 PRO 103 HA -0.37 0.14 0.43 -0.51 4.44 4.13 1r4yA4 PRO 103 HB2 -0.15 0.01 0.13 -0.04 2.28 2.24 1r4yA4 PRO 103 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1r4yA4 PRO 103 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 1r4yA4 PRO 103 HG3 0.06 0.04 0.05 -0.04 2.03 2.15 1r4yA4 PRO 103 HD2 0.03 0.05 0.12 -0.04 3.68 3.84 1r4yA4 PRO 103 HD3 0.06 0.12 0.19 -0.04 3.65 3.99 1r4yA4 GLY 104 H -0.42 0.23 0.14 -0.55 8.43 7.83 1r4yA4 GLY 104 HA2 -0.06 0.16 0.72 -0.51 4.01 4.32 1r4yA4 GLY 104 HA3 -0.49 0.03 0.14 -0.51 4.01 3.18 1r4yA4 PRO 105 HA -0.02 0.11 0.58 -0.51 4.44 4.60 1r4yA4 PRO 105 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 1r4yA4 PRO 105 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 1r4yA4 PRO 105 HG2 0.17 -0.05 0.13 -0.04 2.03 2.24 1r4yA4 PRO 105 HG3 0.09 0.07 0.09 -0.04 2.03 2.24 1r4yA4 PRO 105 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 1r4yA4 PRO 105 HD3 0.05 0.17 0.17 -0.04 3.65 3.99 1r4yA4 ALA 106 H -0.25 0.07 0.09 -0.55 8.40 7.76 1r4yA4 ALA 106 HA -0.26 0.30 0.63 -0.75 4.34 4.25 1r4yA4 ALA 106 HB3 -1.04 -0.02 0.00 -0.04 1.41 0.32 1r4yA4 ARG 107 H -0.27 0.45 0.41 -0.55 8.46 8.49 1r4yA4 ARG 107 HA -0.32 0.15 0.96 -0.75 4.34 4.38 1r4yA4 ARG 107 HB2 -0.27 -0.08 -0.11 -0.04 1.90 1.40 1r4yA4 ARG 107 HB3 -0.22 -0.10 -0.34 -0.04 1.80 1.10 1r4yA4 ARG 107 HG2 -0.36 0.11 -0.77 -0.04 1.67 0.62 1r4yA4 ARG 107 HG3 -0.21 0.21 -0.31 -0.04 1.67 1.32 1r4yA4 ARG 107 HD2 -0.09 -0.08 -0.31 -0.04 3.22 2.70 1r4yA4 ARG 107 HD3 -0.47 -0.06 -0.22 -0.04 3.22 2.43 1r4yA4 VAL 108 H -0.11 0.60 0.33 -0.55 8.24 8.52 1r4yA4 VAL 108 HA -0.13 0.19 0.86 -0.75 4.13 4.30 1r4yA4 VAL 108 HB -0.06 -0.09 0.05 -0.04 2.12 1.98 1r4yA4 VAL 108 HG13 0.14 0.03 0.07 -0.04 0.97 1.16 1r4yA4 VAL 108 HG23 0.16 0.02 -0.17 -0.04 0.95 0.92 1r4yA4 ILE 109 H -0.21 0.51 0.38 -0.55 8.25 8.38 1r4yA4 ILE 109 HA -0.36 0.35 0.99 -0.75 4.18 4.40 1r4yA4 ILE 109 HB -0.28 -0.11 -0.00 -0.04 1.89 1.46 1r4yA4 ILE 109 HG12 -0.36 0.03 -0.21 -0.04 1.49 0.91 1r4yA4 ILE 109 HG13 -0.70 -0.01 -0.16 -0.04 1.21 0.30 1r4yA4 ILE 109 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1r4yA4 ILE 109 HD13 -0.66 0.02 -0.37 -0.04 0.88 -0.18 1r4yA4 TYR 110 H -0.46 0.38 0.23 -0.55 8.29 7.90 1r4yA4 TYR 110 HA -0.18 0.17 0.36 -0.75 4.56 4.15 1r4yA4 TYR 110 HB2 -0.03 -0.11 -0.42 -0.04 3.06 2.46 1r4yA4 TYR 110 HB3 -0.03 0.02 -0.43 -0.04 2.98 2.50 1r4yA4 TYR 110 HD2 -0.02 0.11 -0.58 -0.04 7.15 6.62 1r4yA4 TYR 110 HE2 -0.05 -0.01 -0.22 -0.04 6.85 6.53 1r4yA4 THR 111 H 0.11 0.11 0.07 -0.55 8.28 8.02 1r4yA4 THR 111 HA 0.12 0.22 0.63 -0.75 4.39 4.61 1r4yA4 THR 111 HB 0.14 0.25 -0.03 -0.04 4.32 4.64 1r4yA4 THR 111 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 1r4yA4 TYR 112 H 0.38 0.42 0.03 -0.55 8.29 8.57 1r4yA4 TYR 112 HA 0.18 0.36 0.63 -0.75 4.56 4.97 1r4yA4 TYR 112 HB2 0.34 -0.02 -0.18 -0.04 3.06 3.16 1r4yA4 TYR 112 HB3 0.48 0.09 0.00 -0.04 2.98 3.51 1r4yA4 TYR 112 HD2 0.21 -0.03 -0.43 -0.04 7.15 6.87 1r4yA4 TYR 112 HE2 0.05 -0.04 -0.22 -0.04 6.85 6.60 1r4yA4 PRO 113 HA -0.99 0.11 0.30 -0.51 4.44 3.36 1r4yA4 PRO 113 HB2 -0.40 0.00 -0.03 -0.04 2.28 1.81 1r4yA4 PRO 113 HB3 -1.21 0.09 0.04 -0.04 2.02 0.90 1r4yA4 PRO 113 HG2 -0.23 -0.06 0.10 -0.04 2.03 1.81 1r4yA4 PRO 113 HG3 -0.35 0.06 0.06 -0.04 2.03 1.76 1r4yA4 PRO 113 HD2 -0.10 0.02 0.21 -0.04 3.68 3.77 1r4yA4 PRO 113 HD3 -0.09 0.20 0.23 -0.04 3.65 3.95 1r4yA4 ASN 114 H -0.15 0.11 -0.02 -0.55 8.53 7.92 1r4yA4 ASN 114 HA -0.11 -0.01 0.28 -0.75 4.76 4.16 1r4yA4 ASN 114 HB2 -0.06 0.00 0.06 -0.04 2.88 2.85 1r4yA4 ASN 114 HB3 -0.03 -0.03 -0.06 -0.04 2.79 2.64 1r4yA4 ASN 114 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.93 1r4yA4 ASN 114 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.63 1r4yA4 LYS 115 H -0.16 0.06 0.15 -0.55 8.42 7.92 1r4yA4 LYS 115 HA -0.11 0.36 0.41 -0.75 4.32 4.22 1r4yA4 LYS 115 HB2 -0.32 -0.02 0.17 -0.04 1.87 1.66 1r4yA4 LYS 115 HB3 -0.29 -0.10 0.17 -0.04 1.79 1.52 1r4yA4 LYS 115 HG2 -1.85 -0.07 -0.10 -0.04 1.46 -0.60 1r4yA4 LYS 115 HG3 -1.27 0.15 -0.06 -0.04 1.46 0.24 1r4yA4 LYS 115 HD2 -0.49 -0.04 -0.09 -0.04 1.69 1.03 1r4yA4 LYS 115 HD3 -0.88 0.07 -0.14 -0.04 1.68 0.68 1r4yA4 LYS 115 HE2 -0.26 0.05 -0.04 -0.04 2.99 2.70 1r4yA4 LYS 115 HE3 -0.32 0.10 0.00 -0.04 2.99 2.74 1r4yA4 VAL 116 H 0.06 0.78 0.33 -0.55 8.24 8.87 1r4yA4 VAL 116 HA 0.04 0.07 0.45 -0.75 4.13 3.94 1r4yA4 VAL 116 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 1r4yA4 VAL 116 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1r4yA4 VAL 116 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.81 1r4yA4 PHE 117 H 0.15 0.59 0.06 -0.55 8.34 8.58 1r4yA4 PHE 117 HA -0.03 0.16 0.51 -0.75 4.62 4.50 1r4yA4 PHE 117 HB2 -0.10 0.03 0.12 -0.04 3.15 3.17 1r4yA4 PHE 117 HB3 -0.07 -0.04 0.17 -0.04 3.06 3.08 1r4yA4 PHE 117 HD2 -0.14 0.02 -0.01 -0.04 7.28 7.11 1r4yA4 PHE 117 HE2 -0.37 0.02 -0.09 -0.04 7.38 6.90 1r4yA4 PHE 117 HZ -2.29 -0.06 -0.07 -0.04 7.32 4.86 1r4yA4 CYS 118 H -0.45 0.70 0.39 -0.55 8.50 8.59 1r4yA4 CYS 118 HA -0.49 0.06 0.71 -0.75 4.58 4.10 1r4yA4 CYS 118 HB2 -0.97 -0.05 -0.06 -0.04 2.97 1.85 1r4yA4 CYS 118 HB3 -2.06 -0.07 -0.01 -0.04 2.97 0.79 1r4yA4 GLY 119 H -0.88 0.28 0.21 -0.55 8.43 7.50 1r4yA4 GLY 119 HA2 -1.59 0.06 0.25 -0.51 4.01 2.23 1r4yA4 GLY 119 HA3 -0.21 0.10 0.58 -0.51 4.01 3.97 1r4yA4 ILE 120 H 0.11 0.19 0.20 -0.55 8.25 8.21 1r4yA4 ILE 120 HA -0.18 0.42 1.10 -0.75 4.18 4.76 1r4yA4 ILE 120 HB 0.30 -0.12 0.01 -0.04 1.89 2.04 1r4yA4 ILE 120 HG12 -1.00 -0.12 -0.50 -0.04 1.49 -0.17 1r4yA4 ILE 120 HG13 -0.12 -0.04 -0.10 -0.04 1.21 0.90 1r4yA4 ILE 120 HG23 -0.14 0.03 -0.13 -0.04 0.93 0.65 1r4yA4 ILE 120 HD13 -0.35 0.03 -0.15 -0.04 0.88 0.37 1r4yA4 ILE 121 H -0.19 0.63 0.39 -0.55 8.25 8.54 1r4yA4 ILE 121 HA -0.07 0.28 1.14 -0.75 4.18 4.78 1r4yA4 ILE 121 HB -0.18 0.05 0.01 -0.04 1.89 1.73 1r4yA4 ILE 121 HG12 -0.39 0.04 -0.04 -0.04 1.49 1.05 1r4yA4 ILE 121 HG13 -0.32 0.04 -0.33 -0.04 1.21 0.56 1r4yA4 ILE 121 HG23 -0.09 -0.02 -0.32 -0.04 0.93 0.47 1r4yA4 ILE 121 HD13 -0.84 -0.01 -0.14 -0.04 0.88 -0.14 1r4yA4 ALA 122 H -0.17 0.53 0.27 -0.55 8.40 8.49 1r4yA4 ALA 122 HA -0.14 0.25 0.44 -0.75 4.34 4.14 1r4yA4 ALA 122 HB3 -0.04 -0.03 -0.37 -0.04 1.41 0.93 1r4yA4 HIS 123 H 0.17 0.27 0.07 -0.55 8.41 8.37 1r4yA4 HIS 123 HA -0.01 0.30 0.92 -0.75 4.63 5.10 1r4yA4 HIS 123 HB2 -0.01 0.01 0.06 -0.04 3.26 3.28 1r4yA4 HIS 123 HB3 -0.00 -0.11 -0.11 -0.04 3.20 2.94 1r4yA4 HIS 123 HD2 0.00 0.17 -0.84 -0.04 6.97 6.26 1r4yA4 HIS 123 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.66 1r4yA4 THR 124 H 0.02 0.34 -0.05 -0.55 8.28 8.04 1r4yA4 THR 124 HA 0.05 0.20 0.61 -0.75 4.39 4.49 1r4yA4 THR 124 HB 0.03 -0.00 0.09 -0.04 4.32 4.39 1r4yA4 THR 124 HG23 0.05 -0.01 -0.34 -0.04 1.22 0.88 1r4yA4 LYS 125 H 0.06 0.07 -0.53 -0.55 8.42 7.47 1r4yA4 LYS 125 HA 0.02 0.26 0.85 -0.75 4.32 4.69 1r4yA4 LYS 125 HB2 0.03 0.05 -0.04 -0.04 1.87 1.88 1r4yA4 LYS 125 HB3 0.04 -0.17 0.02 -0.04 1.79 1.65 1r4yA4 LYS 125 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 1r4yA4 LYS 125 HG3 0.02 0.07 0.13 -0.04 1.46 1.63 1r4yA4 LYS 125 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1r4yA4 LYS 125 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1r4yA4 LYS 125 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1r4yA4 LYS 125 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1r4yA4 GLU 126 H 0.04 0.04 -0.16 -0.55 8.60 7.97 1r4yA4 GLU 126 HA 0.02 0.14 0.34 -0.75 4.29 4.04 1r4yA4 GLU 126 HB2 0.01 -0.05 -0.40 -0.04 2.09 1.62 1r4yA4 GLU 126 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 1r4yA4 GLU 126 HG2 0.01 0.09 0.20 -0.04 2.34 2.60 1r4yA4 GLU 126 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 1r4yA4 ASN 127 H 0.01 -0.09 0.09 -0.55 8.53 8.00 1r4yA4 ASN 127 HA 0.02 0.21 0.76 -0.75 4.76 5.00 1r4yA4 ASN 127 HB2 0.00 -0.00 -0.29 -0.04 2.88 2.55 1r4yA4 ASN 127 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 1r4yA4 ASN 127 HD21 -0.01 0.00 -0.14 -0.04 7.03 6.84 1r4yA4 ASN 127 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1r4yA4 GLN 128 H -0.02 0.02 0.02 -0.55 8.47 7.94 1r4yA4 GLN 128 HA -0.22 0.13 0.56 -0.75 4.36 4.07 1r4yA4 GLN 128 HB2 -0.08 -0.06 -0.16 -0.04 2.15 1.82 1r4yA4 GLN 128 HB3 -0.13 0.03 0.17 -0.04 2.02 2.04 1r4yA4 GLN 128 HG2 -0.36 0.01 0.18 -0.04 2.40 2.18 1r4yA4 GLN 128 HG3 -0.10 0.07 0.00 -0.04 2.39 2.32 1r4yA4 GLN 128 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1r4yA4 GLN 128 HE22 -0.04 0.00 -0.00 -0.04 7.69 7.61 1r4yA4 GLY 129 H 0.04 0.09 -0.09 -0.55 8.43 7.92 1r4yA4 GLY 129 HA2 -0.00 0.26 0.86 -0.51 4.01 4.62 1r4yA4 GLY 129 HA3 0.03 -0.08 0.35 -0.51 4.01 3.80 1r4yA4 GLU 130 H 0.07 0.04 0.10 -0.55 8.60 8.27 1r4yA4 GLU 130 HA 0.08 0.16 0.48 -0.75 4.29 4.26 1r4yA4 GLU 130 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 1r4yA4 GLU 130 HB3 0.01 0.06 -0.12 -0.04 1.99 1.91 1r4yA4 GLU 130 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1r4yA4 GLU 130 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1r4yA4 LEU 131 H 0.01 0.23 0.16 -0.55 8.37 8.23 1r4yA4 LEU 131 HA -0.39 0.13 0.80 -0.75 4.35 4.13 1r4yA4 LEU 131 HB2 -0.17 0.04 -0.07 -0.04 1.64 1.40 1r4yA4 LEU 131 HB3 -0.04 0.01 0.02 -0.04 1.64 1.59 1r4yA4 LEU 131 HG -0.20 0.02 -0.16 -0.04 1.64 1.26 1r4yA4 LEU 131 HD13 -0.94 0.01 -0.20 -0.04 0.93 -0.24 1r4yA4 LEU 131 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1r4yA4 LYS 132 H -0.17 0.33 0.18 -0.55 8.42 8.21 1r4yA4 LYS 132 HA -0.07 0.16 0.75 -0.75 4.32 4.40 1r4yA4 LYS 132 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 1r4yA4 LYS 132 HB3 -0.04 0.04 -0.10 -0.04 1.79 1.65 1r4yA4 LYS 132 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.27 1r4yA4 LYS 132 HG3 -0.03 0.07 -0.11 -0.04 1.46 1.35 1r4yA4 LYS 132 HD2 -0.02 -0.03 -0.15 -0.04 1.69 1.46 1r4yA4 LYS 132 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.48 1r4yA4 LYS 132 HE2 -0.01 0.10 -0.01 -0.04 2.99 3.02 1r4yA4 LYS 132 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1r4yA4 LEU 133 H -0.05 0.13 0.23 -0.55 8.37 8.14 1r4yA4 LEU 133 HA 0.02 0.20 0.97 -0.75 4.35 4.79 1r4yA4 LEU 133 HB2 -0.08 -0.05 0.17 -0.04 1.64 1.64 1r4yA4 LEU 133 HB3 0.02 0.04 0.19 -0.04 1.64 1.84 1r4yA4 LEU 133 HG 0.23 -0.04 0.22 -0.04 1.64 2.01 1r4yA4 LEU 133 HD13 0.25 -0.01 -0.18 -0.04 0.93 0.94 1r4yA4 LEU 133 HD23 0.17 0.06 0.10 -0.04 0.89 1.19 1r4yA4 CYS 134 H 0.15 0.79 0.33 -0.55 8.50 9.22 1r4yA4 CYS 134 HA 0.10 0.07 0.47 -0.75 4.58 4.46 1r4yA4 CYS 134 HB2 0.47 -0.07 -0.03 -0.04 2.97 3.30 1r4yA4 CYS 134 HB3 0.27 0.03 -0.07 -0.04 2.97 3.16 1r4yA4 SER 135 H 0.12 0.44 0.17 -0.55 8.46 8.63 1r4yA4 SER 135 HA 0.00 0.18 0.98 -0.75 4.49 4.90 1r4yA4 SER 135 HB2 0.01 -0.03 0.23 -0.04 3.95 4.12 1r4yA4 SER 135 HB3 -0.03 -0.01 0.10 -0.04 3.93 3.95 1r4yA4 HIS 136 H -0.13 0.23 -0.01 -0.55 8.41 7.95 1r4yA4 HIS 136 HA -0.40 0.27 0.76 -0.75 4.63 4.50 1r4yA4 HIS 136 HB2 -1.45 0.05 -0.10 -0.04 3.26 1.73 1r4yA4 HIS 136 HB3 -1.96 -0.10 -0.03 -0.04 3.20 1.06 1r4yA4 HIS 136 HD2 -0.74 -0.03 0.06 -0.04 6.97 6.22 1r4yA4 HIS 136 HE1 0.15 0.03 -0.01 -0.04 7.75 7.88