============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 5 0.900 31.514 6.972 28.096 -99.200 -91.000 PHE 10 1.000 33.471 17.510 24.086 -99.200 -91.000 HIS 14 0.900 28.308 17.892 18.949 -99.200 -91.000 HIS 22 0.900 5.686 11.950 21.411 -99.200 -91.000 PHE 23 1.000 11.173 14.560 25.904 -99.200 -91.000 TYR 32 0.840 3.172 26.430 43.152 -99.200 -91.000 PHE 37 1.000 2.742 17.401 54.525 -99.200 -91.000 PHE 38 1.000 4.697 10.073 51.531 -99.200 -91.000 PHE 43 1.000 8.308 11.806 37.928 -99.200 -91.000 HIS 48 0.900 11.081 17.931 54.079 -99.200 -91.000 TYR 50 0.840 11.578 19.209 59.711 -99.200 -91.000 PHE 53 1.000 14.058 23.877 47.477 -99.200 -91.000 HIS 55 0.900 12.665 17.726 48.170 -99.200 -91.000 PHE 66 1.000 24.027 13.913 41.453 -99.200 -91.000 PHE 71 1.000 20.572 20.398 32.664 -99.200 -91.000 HIS 72 0.900 20.154 25.079 40.323 -99.200 -91.000 PHE 83 1.000 3.755 22.113 39.357 -99.200 -91.000 PHE 91 1.000 4.073 15.704 38.307 -99.200 -91.000 TRP 100 1.040 10.461 16.599 38.826 -99.200 -91.000 TRP6 100 1.020 8.665 17.943 39.590 -99.200 -91.000 PHE 119 1.000 9.709 24.872 38.147 -99.200 -91.000 TYR 122 0.840 18.484 17.231 42.521 -99.200 -91.000 TYR 132 0.840 25.567 11.592 32.104 -99.200 -91.000 PHE 136 1.000 19.824 10.058 30.675 -99.200 -91.000 HIS 138 0.900 18.578 13.666 20.442 -99.200 -91.000 PHE 143 1.000 12.071 16.774 30.423 -99.200 -91.000 HIS 167 0.900 22.547 31.919 31.265 -99.200 -91.000 TRP 171 1.040 20.107 26.507 27.344 -99.200 -91.000 TRP6 171 1.020 21.223 25.033 28.821 -99.200 -91.000 TYR 173 0.840 12.177 31.196 30.494 -99.200 -91.000 TYR 176 0.840 26.239 21.503 34.077 -99.200 -91.000 PHE 191 1.000 25.071 16.786 31.554 -99.200 -91.000 TYR 192 0.840 27.371 24.894 29.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p1wA1 SER 28 HA -0.00 0.07 0.19 -0.75 4.49 4.00 2p1wA1 SER 28 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 2p1wA1 SER 28 HB3 0.00 0.10 0.09 -0.04 3.93 4.09 2p1wA1 THR 29 H -0.01 0.17 0.17 -0.55 8.28 8.06 2p1wA1 THR 29 HA 0.02 0.17 0.54 -0.75 4.39 4.36 2p1wA1 THR 29 HB -0.01 -0.08 0.22 -0.04 4.32 4.41 2p1wA1 THR 29 HG23 -0.06 -0.03 0.04 -0.04 1.22 1.13 2p1wA1 ASN 30 H 0.05 0.14 0.04 -0.55 8.53 8.21 2p1wA1 ASN 30 HA 0.15 0.05 0.46 -0.75 4.76 4.66 2p1wA1 ASN 30 HB2 0.05 0.04 0.15 -0.04 2.88 3.08 2p1wA1 ASN 30 HB3 0.04 0.05 0.04 -0.04 2.79 2.87 2p1wA1 ASN 30 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 2p1wA1 ASN 30 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 2p1wA1 LYS 31 H 0.06 0.13 -0.38 -0.55 8.42 7.68 2p1wA1 LYS 31 HA 0.04 0.04 0.37 -0.75 4.32 4.01 2p1wA1 LYS 31 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 2p1wA1 LYS 31 HB3 0.06 0.27 0.06 -0.04 1.79 2.14 2p1wA1 LYS 31 HG2 0.05 -0.02 -0.14 -0.04 1.46 1.30 2p1wA1 LYS 31 HG3 0.03 -0.05 0.05 -0.04 1.46 1.44 2p1wA1 LYS 31 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2p1wA1 LYS 31 HD3 0.04 0.08 -0.01 -0.04 1.68 1.75 2p1wA1 LYS 31 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2p1wA1 LYS 31 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 2p1wA1 HIS 32 H 0.18 0.38 -0.27 -0.55 8.41 8.16 2p1wA1 HIS 32 HA 0.06 0.04 0.44 -0.75 4.63 4.41 2p1wA1 HIS 32 HB2 0.05 0.05 0.10 -0.04 3.26 3.42 2p1wA1 HIS 32 HB3 0.08 0.16 0.22 -0.04 3.20 3.61 2p1wA1 HIS 32 HD2 0.17 -0.01 -0.12 -0.04 6.97 6.96 2p1wA1 HIS 32 HE1 0.07 -0.03 -0.04 -0.04 7.75 7.72 2p1wA1 LEU 33 H 0.23 0.42 -0.07 -0.55 8.37 8.41 2p1wA1 LEU 33 HA 0.14 0.03 0.31 -0.75 4.35 4.07 2p1wA1 LEU 33 HB2 0.18 0.08 0.18 -0.04 1.64 2.04 2p1wA1 LEU 33 HB3 0.21 -0.02 -0.04 -0.04 1.64 1.75 2p1wA1 LEU 33 HG 0.43 0.13 0.07 -0.04 1.64 2.23 2p1wA1 LEU 33 HD13 0.39 -0.03 -0.04 -0.04 0.93 1.22 2p1wA1 LEU 33 HD23 0.38 0.00 -0.04 -0.04 0.89 1.19 2p1wA1 LYS 34 H 0.04 0.54 -0.18 -0.55 8.42 8.26 2p1wA1 LYS 34 HA -0.10 0.03 0.46 -0.75 4.32 3.95 2p1wA1 LYS 34 HB2 -0.01 0.13 0.17 -0.04 1.87 2.12 2p1wA1 LYS 34 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 2p1wA1 LYS 34 HG2 -0.11 -0.01 0.07 -0.04 1.46 1.36 2p1wA1 LYS 34 HG3 -0.01 0.15 0.11 -0.04 1.46 1.67 2p1wA1 LYS 34 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2p1wA1 LYS 34 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.59 2p1wA1 LYS 34 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 2p1wA1 LYS 34 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 2p1wA1 ASN 35 H -0.01 0.48 -0.11 -0.55 8.53 8.35 2p1wA1 ASN 35 HA 0.01 0.08 0.59 -0.75 4.76 4.68 2p1wA1 ASN 35 HB2 -0.01 0.09 0.14 -0.04 2.88 3.06 2p1wA1 ASN 35 HB3 -0.00 -0.06 0.14 -0.04 2.79 2.83 2p1wA1 ASN 35 HD21 0.02 -0.09 0.03 -0.04 7.03 6.94 2p1wA1 ASN 35 HD22 0.03 0.25 0.04 -0.04 7.74 8.02 2p1wA1 ASN 36 H -0.04 0.39 -0.42 -0.55 8.53 7.91 2p1wA1 ASN 36 HA -0.01 0.11 0.84 -0.75 4.76 4.95 2p1wA1 ASN 36 HB2 -0.37 0.19 0.03 -0.04 2.88 2.69 2p1wA1 ASN 36 HB3 -0.08 -0.14 0.15 -0.04 2.79 2.68 2p1wA1 ASN 36 HD21 -0.09 -0.05 -0.07 -0.04 7.03 6.78 2p1wA1 ASN 36 HD22 -0.69 0.27 -0.00 -0.04 7.74 7.27 2p1wA1 PHE 37 H 0.17 0.30 -0.17 -0.55 8.34 8.10 2p1wA1 PHE 37 HA 0.01 0.07 0.41 -0.75 4.62 4.35 2p1wA1 PHE 37 HB2 -0.00 0.20 0.28 -0.04 3.15 3.57 2p1wA1 PHE 37 HB3 -0.01 -0.12 0.16 -0.04 3.06 3.04 2p1wA1 PHE 37 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 2p1wA1 PHE 37 HE2 -0.04 0.05 0.00 -0.04 7.38 7.34 2p1wA1 PHE 37 HZ -0.07 0.04 -0.06 -0.04 7.32 7.19 2p1wA1 ASN 38 H 0.11 0.13 -0.10 -0.55 8.53 8.12 2p1wA1 ASN 38 HA -0.15 0.14 0.51 -0.75 4.76 4.50 2p1wA1 ASN 38 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 2p1wA1 ASN 38 HB3 -0.01 0.03 0.00 -0.04 2.79 2.77 2p1wA1 ASN 38 HD21 0.12 0.03 0.01 -0.04 7.03 7.15 2p1wA1 ASN 38 HD22 0.09 -0.00 0.03 -0.04 7.74 7.82 2p1wA1 SER 39 H 0.02 0.08 -0.27 -0.55 8.46 7.74 2p1wA1 SER 39 HA 0.01 0.05 0.43 -0.75 4.49 4.22 2p1wA1 SER 39 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 2p1wA1 SER 39 HB3 0.02 0.09 0.17 -0.04 3.93 4.17 2p1wA1 LEU 40 H 0.03 0.78 -0.01 -0.55 8.37 8.62 2p1wA1 LEU 40 HA 0.05 -0.08 0.41 -0.75 4.35 3.98 2p1wA1 LEU 40 HB2 0.06 0.15 0.08 -0.04 1.64 1.90 2p1wA1 LEU 40 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.61 2p1wA1 LEU 40 HG 0.06 0.06 0.02 -0.04 1.64 1.74 2p1wA1 LEU 40 HD13 0.18 0.00 -0.12 -0.04 0.93 0.95 2p1wA1 LEU 40 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.93 2p1wA1 HIS 41 H 0.01 0.39 -0.15 -0.55 8.41 8.11 2p1wA1 HIS 41 HA -0.11 0.09 0.41 -0.75 4.63 4.27 2p1wA1 HIS 41 HB2 -0.34 0.04 0.14 -0.04 3.26 3.07 2p1wA1 HIS 41 HB3 -0.21 -0.03 0.17 -0.04 3.20 3.09 2p1wA1 HIS 41 HD2 -0.12 -0.06 -0.12 -0.04 6.97 6.62 2p1wA1 HIS 41 HE1 -0.11 0.15 -0.01 -0.04 7.75 7.74 2p1wA1 ASN 42 H -0.00 0.52 -0.14 -0.55 8.53 8.36 2p1wA1 ASN 42 HA -0.11 0.01 0.35 -0.75 4.76 4.25 2p1wA1 ASN 42 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 2p1wA1 ASN 42 HB3 -0.03 -0.09 -0.00 -0.04 2.79 2.62 2p1wA1 ASN 42 HD21 0.00 -0.10 -0.04 -0.04 7.03 6.85 2p1wA1 ASN 42 HD22 -0.00 -0.07 -0.05 -0.04 7.74 7.58 2p1wA1 GLN 43 H -0.05 0.38 -0.34 -0.55 8.47 7.92 2p1wA1 GLN 43 HA -0.06 0.02 0.41 -0.75 4.36 3.98 2p1wA1 GLN 43 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 2p1wA1 GLN 43 HB3 -0.03 -0.12 0.11 -0.04 2.02 1.94 2p1wA1 GLN 43 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.30 2p1wA1 GLN 43 HG3 -0.01 0.22 0.05 -0.04 2.39 2.61 2p1wA1 GLN 43 HE21 0.05 -0.10 -0.05 -0.04 6.97 6.83 2p1wA1 GLN 43 HE22 0.02 0.09 -0.15 -0.04 7.69 7.61 2p1wA1 ARG 45 HA -0.14 -0.08 0.28 -0.75 4.34 3.65 2p1wA1 ARG 45 HB2 -0.17 -0.11 0.09 -0.04 1.90 1.66 2p1wA1 ARG 45 HB3 -0.48 0.06 0.10 -0.04 1.80 1.44 2p1wA1 ARG 45 HG2 -0.22 0.17 -0.03 -0.04 1.67 1.55 2p1wA1 ARG 45 HG3 -0.13 -0.07 -0.28 -0.04 1.67 1.15 2p1wA1 ARG 45 HD2 -0.10 -0.07 -0.04 -0.04 3.22 2.97 2p1wA1 ARG 45 HD3 -0.32 -0.00 -0.14 -0.04 3.22 2.72 2p1wA1 LYS 46 H -0.15 0.47 -0.55 -0.55 8.42 7.63 2p1wA1 LYS 46 HA -0.08 0.17 0.92 -0.75 4.32 4.58 2p1wA1 LYS 46 HB2 -0.06 -0.12 0.12 -0.04 1.87 1.76 2p1wA1 LYS 46 HB3 -0.07 -0.01 -0.07 -0.04 1.79 1.59 2p1wA1 LYS 46 HG2 -0.09 0.35 0.11 -0.04 1.46 1.79 2p1wA1 LYS 46 HG3 -0.08 -0.04 0.14 -0.04 1.46 1.44 2p1wA1 LYS 46 HD2 -0.04 -0.11 0.04 -0.04 1.69 1.53 2p1wA1 LYS 46 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 2p1wA1 LYS 46 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 2p1wA1 LYS 46 HE3 -0.03 -0.12 -0.01 -0.04 2.99 2.79 2p1wA1 PRO 48 HA -0.01 -0.10 0.14 -0.51 4.44 3.96 2p1wA1 PRO 48 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 2p1wA1 PRO 48 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 2p1wA1 PRO 48 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 2p1wA1 PRO 48 HG3 -0.02 -0.07 0.04 -0.04 2.03 1.94 2p1wA1 PRO 48 HD2 -0.08 -0.05 -0.14 -0.04 3.68 3.37 2p1wA1 PRO 48 HD3 -0.05 0.03 0.13 -0.04 3.65 3.71 2p1wA1 VAL 49 H 0.02 0.02 0.06 -0.55 8.24 7.80 2p1wA1 VAL 49 HA 0.08 0.04 0.36 -0.75 4.13 3.85 2p1wA1 VAL 49 HB -0.01 0.07 0.07 -0.04 2.12 2.22 2p1wA1 VAL 49 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 2p1wA1 VAL 49 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.83 2p1wA1 SER 50 H -0.09 0.06 0.16 -0.55 8.46 8.04 2p1wA1 SER 50 HA -0.12 0.14 0.58 -0.75 4.49 4.33 2p1wA1 SER 50 HB2 -0.44 -0.04 -0.00 -0.04 3.95 3.43 2p1wA1 SER 50 HB3 -0.70 0.02 0.01 -0.04 3.93 3.22 2p1wA1 HIS 51 H -0.26 0.23 0.14 -0.55 8.41 7.97 2p1wA1 HIS 51 HA -0.20 0.17 0.86 -0.75 4.63 4.71 2p1wA1 HIS 51 HB2 -0.09 0.05 -0.08 -0.04 3.26 3.10 2p1wA1 HIS 51 HB3 -0.12 -0.02 0.08 -0.04 3.20 3.10 2p1wA1 HIS 51 HD2 -0.02 -0.02 -0.17 -0.04 6.97 6.71 2p1wA1 HIS 51 HE1 0.01 -0.00 -0.08 -0.04 7.75 7.63 2p1wA1 PHE 52 H -0.36 0.24 0.03 -0.55 8.34 7.69 2p1wA1 PHE 52 HA -0.15 0.17 0.87 -0.75 4.62 4.75 2p1wA1 PHE 52 HB2 -0.08 -0.01 0.04 -0.04 3.15 3.05 2p1wA1 PHE 52 HB3 0.01 0.03 -0.14 -0.04 3.06 2.92 2p1wA1 PHE 52 HD2 -0.02 -0.01 -0.22 -0.04 7.28 6.98 2p1wA1 PHE 52 HE2 -0.04 0.08 -0.24 -0.04 7.38 7.14 2p1wA1 PHE 52 HZ 0.01 0.20 -0.01 -0.04 7.32 7.48 2p1wA1 LYS 53 H -0.03 0.16 0.02 -0.55 8.42 8.02 2p1wA1 LYS 53 HA -0.04 0.08 0.60 -0.75 4.32 4.20 2p1wA1 LYS 53 HB2 0.12 0.00 0.06 -0.04 1.87 2.01 2p1wA1 LYS 53 HB3 0.08 -0.07 0.19 -0.04 1.79 1.94 2p1wA1 LYS 53 HG2 0.07 0.12 -0.19 -0.04 1.46 1.42 2p1wA1 LYS 53 HG3 0.10 0.00 0.00 -0.04 1.46 1.52 2p1wA1 LYS 53 HD2 0.10 -0.02 -0.00 -0.04 1.69 1.73 2p1wA1 LYS 53 HD3 0.08 -0.02 0.01 -0.04 1.68 1.70 2p1wA1 LYS 53 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 2p1wA1 LYS 53 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 2p1wA1 GLU 54 H 0.01 0.17 0.13 -0.55 8.60 8.37 2p1wA1 GLU 54 HA 0.05 0.20 0.36 -0.75 4.29 4.15 2p1wA1 GLU 54 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 2p1wA1 GLU 54 HB3 -0.00 -0.00 -0.08 -0.04 1.99 1.86 2p1wA1 GLU 54 HG2 -0.01 0.00 -0.38 -0.04 2.34 1.91 2p1wA1 GLU 54 HG3 0.01 0.12 -0.06 -0.04 2.34 2.36 2p1wA1 ALA 55 H 0.07 0.57 0.23 -0.55 8.40 8.72 2p1wA1 ALA 55 HA 0.06 0.04 0.66 -0.75 4.34 4.34 2p1wA1 ALA 55 HB3 0.12 0.04 -0.13 -0.04 1.41 1.40 2p1wA1 LEU 56 H 0.02 -0.00 0.14 -0.55 8.37 7.99 2p1wA1 LEU 56 HA 0.00 0.23 0.85 -0.75 4.35 4.68 2p1wA1 LEU 56 HB2 0.01 -0.05 0.11 -0.04 1.64 1.67 2p1wA1 LEU 56 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 2p1wA1 LEU 56 HG 0.02 0.05 -0.19 -0.04 1.64 1.48 2p1wA1 LEU 56 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2p1wA1 LEU 56 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 2p1wA1 ASP 57 H 0.00 -0.03 0.08 -0.55 8.40 7.91 2p1wA1 ASP 57 HA -0.02 0.14 0.50 -0.75 4.63 4.50 2p1wA1 ASP 57 HB2 0.00 -0.05 0.13 -0.04 2.71 2.75 2p1wA1 ASP 57 HB3 -0.00 -0.00 0.22 -0.04 2.70 2.87 2p1wA1 VAL 58 H -0.05 0.60 -0.06 -0.55 8.24 8.18 2p1wA1 VAL 58 HA -0.30 0.18 0.77 -0.75 4.13 4.02 2p1wA1 VAL 58 HB -0.56 0.12 -0.06 -0.04 2.12 1.58 2p1wA1 VAL 58 HG13 -0.17 -0.04 -0.50 -0.04 0.97 0.23 2p1wA1 VAL 58 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 2p1wA1 PRO 59 HA 0.03 -0.00 0.54 -0.51 4.44 4.50 2p1wA1 PRO 59 HB2 0.14 0.13 -0.09 -0.04 2.28 2.42 2p1wA1 PRO 59 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 2p1wA1 PRO 59 HG2 0.02 0.14 -0.02 -0.04 2.03 2.12 2p1wA1 PRO 59 HG3 -0.05 -0.02 -0.02 -0.04 2.03 1.91 2p1wA1 PRO 59 HD2 -0.29 0.13 0.08 -0.04 3.68 3.56 2p1wA1 PRO 59 HD3 -0.46 0.10 0.15 -0.04 3.65 3.40 2p1wA1 ASP 60 H 0.09 0.02 0.13 -0.55 8.40 8.10 2p1wA1 ASP 60 HA 0.29 0.20 0.66 -0.75 4.63 5.03 2p1wA1 ASP 60 HB2 0.15 -0.10 0.14 -0.04 2.71 2.86 2p1wA1 ASP 60 HB3 0.11 0.08 0.09 -0.04 2.70 2.94 2p1wA1 TYR 61 H 0.36 0.11 0.11 -0.55 8.29 8.33 2p1wA1 TYR 61 HA -0.46 0.19 0.27 -0.75 4.56 3.81 2p1wA1 TYR 61 HB2 0.12 0.02 0.19 -0.04 3.06 3.35 2p1wA1 TYR 61 HB3 0.01 -0.10 0.14 -0.04 2.98 3.00 2p1wA1 TYR 61 HD2 -0.44 -0.04 -0.04 -0.04 7.15 6.59 2p1wA1 TYR 61 HE2 -0.17 0.04 -0.03 -0.04 6.85 6.65 2p1wA1 SER 62 H 0.07 -0.02 -0.11 -0.55 8.46 7.85 2p1wA1 SER 62 HA -0.18 0.08 0.34 -0.75 4.49 3.98 2p1wA1 SER 62 HB2 -0.02 0.02 0.03 -0.04 3.95 3.93 2p1wA1 SER 62 HB3 0.02 -0.06 0.08 -0.04 3.93 3.93 2p1wA1 GLY 63 H -0.02 -0.06 -0.63 -0.55 8.43 7.17 2p1wA1 GLY 63 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.64 2p1wA1 GLY 63 HA3 -0.00 -0.13 0.12 -0.51 4.01 3.48 2p1wA1 ARG 65 HA -0.21 -0.06 0.18 -0.75 4.34 3.50 2p1wA1 ARG 65 HB2 -0.20 0.07 0.05 -0.04 1.90 1.77 2p1wA1 ARG 65 HB3 -0.16 -0.11 0.03 -0.04 1.80 1.52 2p1wA1 ARG 65 HG2 -0.35 -0.06 0.04 -0.04 1.67 1.26 2p1wA1 ARG 65 HG3 -0.67 0.17 0.06 -0.04 1.67 1.19 2p1wA1 ARG 65 HD2 -0.16 -0.05 0.03 -0.04 3.22 3.00 2p1wA1 ARG 65 HD3 -0.32 -0.04 0.04 -0.04 3.22 2.86 2p1wA1 GLY 68 HA2 0.02 0.59 6.91 -0.51 4.01 11.02 2p1wA1 GLY 68 HA3 0.07 -0.30 0.35 -0.51 4.01 3.62 2p1wA1 PHE 69 H 0.22 -0.15 -0.08 -0.55 8.34 7.77 2p1wA1 PHE 69 HA 0.03 0.23 0.82 -0.75 4.62 4.94 2p1wA1 PHE 69 HB2 0.03 0.03 -0.05 -0.04 3.15 3.12 2p1wA1 PHE 69 HB3 0.08 -0.09 0.04 -0.04 3.06 3.05 2p1wA1 PHE 69 HD2 0.08 -0.01 -0.17 -0.04 7.28 7.14 2p1wA1 PHE 69 HE2 0.05 -0.10 0.01 -0.04 7.38 7.30 2p1wA1 PHE 69 HZ 0.05 -0.18 0.10 -0.04 7.32 7.25 2p1wA1 PHE 70 H 0.31 -0.04 -0.06 -0.55 8.34 8.00 2p1wA1 PHE 70 HA 0.11 0.45 0.65 -0.75 4.62 5.07 2p1wA1 PHE 70 HB2 0.31 0.03 -0.10 -0.04 3.15 3.36 2p1wA1 PHE 70 HB3 0.16 -0.09 0.15 -0.04 3.06 3.23 2p1wA1 PHE 70 HD2 0.10 -0.04 0.08 -0.04 7.28 7.38 2p1wA1 PHE 70 HE2 0.05 -0.04 -0.03 -0.04 7.38 7.31 2p1wA1 PHE 70 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2p1wA1 ALA 71 H -0.09 0.36 0.01 -0.55 8.40 8.13 2p1wA1 ALA 71 HA -0.01 0.18 0.83 -0.75 4.34 4.59 2p1wA1 ALA 71 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2p1wA1 SER 73 HA 0.02 -0.15 0.33 -0.75 4.49 3.94 2p1wA1 SER 73 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 2p1wA1 SER 73 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 2p1wA1 GLN 74 H 0.07 0.06 0.15 -0.55 8.47 8.21 2p1wA1 GLN 74 HA 0.13 -0.06 0.35 -0.75 4.36 4.02 2p1wA1 GLN 74 HB2 0.59 0.23 0.14 -0.04 2.15 3.06 2p1wA1 GLN 74 HB3 0.30 0.05 0.22 -0.04 2.02 2.55 2p1wA1 GLN 74 HG2 -0.00 -0.03 -0.34 -0.04 2.40 1.98 2p1wA1 GLN 74 HG3 0.15 0.02 -0.13 -0.04 2.39 2.39 2p1wA1 GLN 74 HE21 0.03 -0.14 0.06 -0.04 6.97 6.87 2p1wA1 GLN 74 HE22 -0.02 0.48 -0.03 -0.04 7.69 8.07 2p1wA1 GLY 75 H 0.09 0.08 -0.22 -0.55 8.43 7.84 2p1wA1 GLY 75 HA2 -0.00 -0.07 0.27 -0.51 4.01 3.70 2p1wA1 GLY 75 HA3 -0.05 0.12 0.56 -0.51 4.01 4.13 2p1wA1 PHE 76 H 0.38 0.47 -0.67 -0.55 8.34 7.97 2p1wA1 PHE 76 HA 0.03 0.03 0.44 -0.75 4.62 4.36 2p1wA1 PHE 76 HB2 0.38 0.29 0.10 -0.04 3.15 3.87 2p1wA1 PHE 76 HB3 0.04 -0.09 -0.20 -0.04 3.06 2.77 2p1wA1 PHE 76 HD2 0.14 -0.01 -0.19 -0.04 7.28 7.19 2p1wA1 PHE 76 HE2 0.21 0.03 -0.17 -0.04 7.38 7.41 2p1wA1 PHE 76 HZ 0.15 0.05 -0.06 -0.04 7.32 7.42 2p1wA1 GLN 77 H 0.01 0.77 0.28 -0.55 8.47 8.99 2p1wA1 GLN 77 HA -0.08 0.12 0.63 -0.75 4.36 4.28 2p1wA1 GLN 77 HB2 -0.07 -0.05 0.11 -0.04 2.15 2.10 2p1wA1 GLN 77 HB3 -0.07 0.01 0.24 -0.04 2.02 2.17 2p1wA1 GLN 77 HG2 -0.32 0.11 -0.30 -0.04 2.40 1.85 2p1wA1 GLN 77 HG3 -0.29 -0.04 -0.03 -0.04 2.39 1.98 2p1wA1 GLN 77 HE21 0.11 -0.07 -0.08 -0.04 6.97 6.89 2p1wA1 GLN 77 HE22 -0.05 0.05 -0.18 -0.04 7.69 7.47 2p1wA1 LEU 78 H -0.12 0.71 0.35 -0.55 8.37 8.76 2p1wA1 LEU 78 HA -0.10 0.37 0.90 -0.75 4.35 4.76 2p1wA1 LEU 78 HB2 -0.03 -0.17 0.03 -0.04 1.64 1.43 2p1wA1 LEU 78 HB3 -0.03 0.04 -0.12 -0.04 1.64 1.48 2p1wA1 LEU 78 HG 0.15 0.17 -0.21 -0.04 1.64 1.70 2p1wA1 LEU 78 HD13 0.17 -0.02 -0.14 -0.04 0.93 0.90 2p1wA1 LEU 78 HD23 0.05 -0.00 -0.18 -0.04 0.89 0.72 2p1wA1 ASN 79 H -0.07 0.57 0.25 -0.55 8.53 8.73 2p1wA1 ASN 79 HA 0.04 0.26 0.89 -0.75 4.76 5.19 2p1wA1 ASN 79 HB2 0.04 0.05 -0.25 -0.04 2.88 2.68 2p1wA1 ASN 79 HB3 0.08 -0.06 0.05 -0.04 2.79 2.81 2p1wA1 ASN 79 HD21 0.37 -0.11 -0.07 -0.04 7.03 7.17 2p1wA1 ASN 79 HD22 0.54 0.15 0.11 -0.04 7.74 8.50 2p1wA1 ASN 80 H -0.18 0.78 0.22 -0.55 8.53 8.80 2p1wA1 ASN 80 HA -0.28 0.18 1.09 -0.75 4.76 5.01 2p1wA1 ASN 80 HB2 -0.27 0.08 0.04 -0.04 2.88 2.69 2p1wA1 ASN 80 HB3 -0.63 -0.03 0.35 -0.04 2.79 2.44 2p1wA1 ASN 80 HD21 -0.21 -0.13 -0.00 -0.04 7.03 6.65 2p1wA1 ASN 80 HD22 -0.23 0.21 0.10 -0.04 7.74 7.77 2p1wA1 HIS 81 H -0.45 0.13 0.09 -0.55 8.41 7.63 2p1wA1 HIS 81 HA -0.05 0.20 0.88 -0.75 4.63 4.90 2p1wA1 HIS 81 HB2 0.26 -0.08 0.14 -0.04 3.26 3.54 2p1wA1 HIS 81 HB3 0.16 0.06 0.03 -0.04 3.20 3.41 2p1wA1 HIS 81 HD2 0.11 0.05 -0.05 -0.04 6.97 7.04 2p1wA1 HIS 81 HE1 0.23 0.02 -0.20 -0.04 7.75 7.76 2p1wA1 GLY 82 H 0.12 0.12 0.15 -0.55 8.43 8.26 2p1wA1 GLY 82 HA2 -0.07 0.23 0.54 -0.51 4.01 4.20 2p1wA1 GLY 82 HA3 -0.15 0.00 0.39 -0.51 4.01 3.74 2p1wA1 TYR 83 H 0.73 0.04 -0.38 -0.55 8.29 8.13 2p1wA1 TYR 83 HA 0.09 0.22 0.77 -0.75 4.56 4.89 2p1wA1 TYR 83 HB2 -0.01 -0.01 0.01 -0.04 3.06 3.00 2p1wA1 TYR 83 HB3 0.05 0.01 0.12 -0.04 2.98 3.11 2p1wA1 TYR 83 HD2 -0.05 0.00 -0.00 -0.04 7.15 7.06 2p1wA1 TYR 83 HE2 0.01 0.00 -0.01 -0.04 6.85 6.80 2p1wA1 ASP 84 H 0.14 0.34 -0.08 -0.55 8.40 8.26 2p1wA1 ASP 84 HA 0.07 0.16 0.49 -0.75 4.63 4.59 2p1wA1 ASP 84 HB2 0.22 -0.08 0.14 -0.04 2.71 2.95 2p1wA1 ASP 84 HB3 0.31 0.10 -0.09 -0.04 2.70 2.98 2p1wA1 VAL 85 H -0.42 0.14 0.07 -0.55 8.24 7.48 2p1wA1 VAL 85 HA -0.25 0.26 0.84 -0.75 4.13 4.23 2p1wA1 VAL 85 HB -0.32 -0.01 0.14 -0.04 2.12 1.88 2p1wA1 VAL 85 HG13 -0.18 0.02 -0.18 -0.04 0.97 0.59 2p1wA1 VAL 85 HG23 -0.88 -0.00 -0.02 -0.04 0.95 0.00 2p1wA1 PHE 86 H -0.16 0.08 -0.32 -0.55 8.34 7.39 2p1wA1 PHE 86 HA -0.17 0.26 1.10 -0.75 4.62 5.06 2p1wA1 PHE 86 HB2 -0.51 -0.04 -0.15 -0.04 3.15 2.42 2p1wA1 PHE 86 HB3 -0.35 0.04 -0.10 -0.04 3.06 2.61 2p1wA1 PHE 86 HD2 -0.03 0.03 -0.27 -0.04 7.28 6.98 2p1wA1 PHE 86 HE2 0.03 0.06 -0.08 -0.04 7.38 7.36 2p1wA1 PHE 86 HZ 0.03 0.02 -0.06 -0.04 7.32 7.26 2p1wA1 ILE 87 H -0.07 0.44 0.25 -0.55 8.25 8.32 2p1wA1 ILE 87 HA -0.20 0.22 0.88 -0.75 4.18 4.32 2p1wA1 ILE 87 HB -0.10 -0.07 0.14 -0.04 1.89 1.82 2p1wA1 ILE 87 HG12 -0.21 0.05 -0.06 -0.04 1.49 1.23 2p1wA1 ILE 87 HG13 -0.16 -0.16 -0.43 -0.04 1.21 0.42 2p1wA1 ILE 87 HG23 -0.14 0.03 -0.17 -0.04 0.93 0.61 2p1wA1 ILE 87 HD13 -0.26 0.02 -0.10 -0.04 0.88 0.49 2p1wA1 HIS 88 H -0.09 0.62 0.31 -0.55 8.41 8.71 2p1wA1 HIS 88 HA -0.18 0.16 0.98 -0.75 4.63 4.83 2p1wA1 HIS 88 HB2 -0.09 -0.01 0.11 -0.04 3.26 3.24 2p1wA1 HIS 88 HB3 -0.11 0.03 0.04 -0.04 3.20 3.11 2p1wA1 HIS 88 HD2 -0.15 0.08 -0.02 -0.04 6.97 6.84 2p1wA1 HIS 88 HE1 0.00 -0.03 -0.11 -0.04 7.75 7.56 2p1wA1 ALA 89 H -0.38 0.63 0.38 -0.55 8.40 8.48 2p1wA1 ALA 89 HA -0.28 0.32 0.77 -0.75 4.34 4.41 2p1wA1 ALA 89 HB3 -1.65 -0.01 -0.10 -0.04 1.41 -0.39 2p1wA1 ARG 90 H -0.03 0.50 0.19 -0.55 8.46 8.57 2p1wA1 ARG 90 HA 0.04 0.33 1.10 -0.75 4.34 5.05 2p1wA1 ARG 90 HB2 -0.06 -0.08 -0.13 -0.04 1.90 1.59 2p1wA1 ARG 90 HB3 -0.05 -0.05 0.09 -0.04 1.80 1.76 2p1wA1 ARG 90 HG2 -0.05 0.15 -0.16 -0.04 1.67 1.57 2p1wA1 ARG 90 HG3 -0.04 0.02 0.05 -0.04 1.67 1.67 2p1wA1 ARG 90 HD2 -0.09 -0.02 -0.05 -0.04 3.22 3.02 2p1wA1 ARG 90 HD3 -0.09 -0.07 -0.05 -0.04 3.22 2.96 2p1wA1 ARG 91 H -0.05 0.75 0.31 -0.55 8.46 8.92 2p1wA1 ARG 91 HA -0.39 0.15 0.59 -0.75 4.34 3.94 2p1wA1 ARG 91 HB2 -1.21 0.09 0.07 -0.04 1.90 0.80 2p1wA1 ARG 91 HB3 -0.27 0.02 0.14 -0.04 1.80 1.66 2p1wA1 ARG 91 HG2 -0.23 -0.20 -0.15 -0.04 1.67 1.06 2p1wA1 ARG 91 HG3 -0.39 0.04 -0.04 -0.04 1.67 1.24 2p1wA1 ARG 91 HD2 -0.22 -0.07 -0.05 -0.04 3.22 2.83 2p1wA1 ARG 91 HD3 -0.87 0.12 -0.08 -0.04 3.22 2.35 2p1wA1 GLU 92 H -0.13 0.60 0.41 -0.55 8.60 8.94 2p1wA1 GLU 92 HA -0.05 0.00 0.37 -0.75 4.29 3.85 2p1wA1 GLU 92 HB2 -0.05 0.05 0.19 -0.04 2.09 2.24 2p1wA1 GLU 92 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.93 2p1wA1 GLU 92 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.30 2p1wA1 GLU 92 HG3 -0.02 -0.01 0.11 -0.04 2.34 2.38 2p1wA1 SER 93 H -0.12 -0.06 -0.78 -0.55 8.46 6.96 2p1wA1 SER 93 HA -0.04 0.09 0.59 -0.75 4.49 4.37 2p1wA1 SER 93 HB2 -0.09 0.05 -0.06 -0.04 3.95 3.82 2p1wA1 SER 93 HB3 -0.04 -0.05 0.10 -0.04 3.93 3.90 2p1wA1 PRO 94 HA -0.03 0.01 0.09 -0.51 4.44 4.00 2p1wA1 PRO 94 HB2 -0.02 0.08 75.80 -0.04 2.28 78.10 2p1wA1 PRO 94 HB3 -0.00 -0.06 -1.33 -0.04 2.02 0.60 2p1wA1 PRO 94 HG2 0.01 0.32 0.05 -0.04 2.03 2.37 2p1wA1 PRO 94 HG3 -0.01 -0.05 -0.33 -0.04 2.03 1.60 2p1wA1 PRO 94 HD2 -0.02 0.21 0.53 -0.04 3.68 4.36 2p1wA1 PRO 94 HD3 -0.02 0.18 -0.05 -0.04 3.65 3.71 2p1wA1 SER 96 HA -0.16 -0.22 0.41 -0.75 4.49 3.76 2p1wA1 SER 96 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2p1wA1 SER 96 HB3 -0.08 0.06 -0.17 -0.04 3.93 3.70 2p1wA1 GLN 97 H -0.11 0.39 0.10 -0.55 8.47 8.30 2p1wA1 GLN 97 HA -0.05 0.21 0.83 -0.75 4.36 4.61 2p1wA1 GLN 97 HB2 -0.06 -0.16 -0.24 -0.04 2.15 1.66 2p1wA1 GLN 97 HB3 -0.04 -0.07 0.05 -0.04 2.02 1.91 2p1wA1 GLN 97 HG2 -0.03 0.03 -0.15 -0.04 2.40 2.21 2p1wA1 GLN 97 HG3 -0.04 0.09 -0.17 -0.04 2.39 2.23 2p1wA1 GLN 97 HE21 -0.02 -0.09 0.02 -0.04 6.97 6.84 2p1wA1 GLN 97 HE22 -0.03 0.12 0.01 -0.04 7.69 7.76 2p1wA1 GLY 98 H -0.12 0.29 -0.19 -0.55 8.43 7.87 2p1wA1 GLY 98 HA2 -0.08 0.05 0.46 -0.51 4.01 3.93 2p1wA1 GLY 98 HA3 -0.13 -0.11 0.21 -0.51 4.01 3.47 2p1wA1 LYS 99 H -0.06 0.04 0.13 -0.55 8.42 7.98 2p1wA1 LYS 99 HA 0.01 0.17 0.70 -0.75 4.32 4.45 2p1wA1 LYS 99 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 2p1wA1 LYS 99 HB3 0.01 0.02 0.07 -0.04 1.79 1.86 2p1wA1 LYS 99 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.46 2p1wA1 LYS 99 HG3 -0.03 0.01 0.02 -0.04 1.46 1.41 2p1wA1 LYS 99 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2p1wA1 LYS 99 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2p1wA1 LYS 99 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 2p1wA1 LYS 99 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 2p1wA1 PHE 100 H 0.16 0.14 0.15 -0.55 8.34 8.24 2p1wA1 PHE 100 HA -0.02 0.06 0.49 -0.75 4.62 4.39 2p1wA1 PHE 100 HB2 -0.02 0.11 0.14 -0.04 3.15 3.33 2p1wA1 PHE 100 HB3 -0.02 -0.01 0.15 -0.04 3.06 3.13 2p1wA1 PHE 100 HD2 0.01 0.10 0.09 -0.04 7.28 7.44 2p1wA1 PHE 100 HE2 0.07 0.20 0.03 -0.04 7.38 7.64 2p1wA1 PHE 100 HZ 0.13 0.08 -0.13 -0.04 7.32 7.36 2p1wA1 ALA 101 H -0.14 0.19 0.31 -0.55 8.40 8.21 2p1wA1 ALA 101 HA -0.21 0.23 0.92 -0.75 4.34 4.53 2p1wA1 ALA 101 HB3 -0.09 0.00 0.16 -0.04 1.41 1.45 2p1wA1 GLY 102 H -2.09 0.15 -0.04 -0.55 8.43 5.91 2p1wA1 GLY 102 HA2 -1.19 0.07 0.30 -0.51 4.01 2.68 2p1wA1 GLY 102 HA3 -0.45 0.02 0.61 -0.51 4.01 3.67 2p1wA1 ASP 103 H -0.27 0.01 -0.16 -0.55 8.40 7.43 2p1wA1 ASP 103 HA -0.16 0.12 0.61 -0.75 4.63 4.45 2p1wA1 ASP 103 HB2 -0.28 -0.00 0.04 -0.04 2.71 2.43 2p1wA1 ASP 103 HB3 -0.80 0.08 -0.02 -0.04 2.70 1.92 2p1wA1 LYS 104 H -0.27 0.42 0.46 -0.55 8.42 8.47 2p1wA1 LYS 104 HA -0.09 0.17 0.75 -0.75 4.32 4.39 2p1wA1 LYS 104 HB2 -0.29 0.09 0.10 -0.04 1.87 1.74 2p1wA1 LYS 104 HB3 0.11 -0.01 -0.10 -0.04 1.79 1.74 2p1wA1 LYS 104 HG2 -0.15 0.11 0.04 -0.04 1.46 1.42 2p1wA1 LYS 104 HG3 -0.35 -0.03 -0.20 -0.04 1.46 0.83 2p1wA1 LYS 104 HD2 -0.18 0.03 -0.12 -0.04 1.69 1.38 2p1wA1 LYS 104 HD3 0.21 -0.04 -0.10 -0.04 1.68 1.71 2p1wA1 LYS 104 HE2 0.02 -0.11 -0.11 -0.04 2.99 2.75 2p1wA1 LYS 104 HE3 -0.01 0.00 -0.15 -0.04 2.99 2.80 2p1wA1 PHE 105 H -0.00 0.58 0.43 -0.55 8.34 8.79 2p1wA1 PHE 105 HA 0.07 0.30 1.20 -0.75 4.62 5.43 2p1wA1 PHE 105 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 2p1wA1 PHE 105 HB3 -0.00 0.05 0.14 -0.04 3.06 3.20 2p1wA1 PHE 105 HD2 0.23 0.08 -0.07 -0.04 7.28 7.48 2p1wA1 PHE 105 HE2 0.44 0.01 -0.13 -0.04 7.38 7.66 2p1wA1 PHE 105 HZ 0.28 0.03 -0.15 -0.04 7.32 7.45 2p1wA1 HIS 106 H 0.25 0.52 0.40 -0.55 8.41 9.03 2p1wA1 HIS 106 HA 0.09 0.36 1.04 -0.75 4.63 5.37 2p1wA1 HIS 106 HB2 0.12 -0.04 0.04 -0.04 3.26 3.35 2p1wA1 HIS 106 HB3 0.10 -0.08 0.06 -0.04 3.20 3.24 2p1wA1 HIS 106 HD2 0.01 0.15 0.08 -0.04 6.97 7.16 2p1wA1 HIS 106 HE1 0.01 -0.04 -0.16 -0.04 7.75 7.52 2p1wA1 ILE 107 H 0.25 0.52 0.26 -0.55 8.25 8.73 2p1wA1 ILE 107 HA 0.05 0.27 0.78 -0.75 4.18 4.53 2p1wA1 ILE 107 HB 0.13 -0.07 0.05 -0.04 1.89 1.96 2p1wA1 ILE 107 HG12 -0.18 0.04 -0.23 -0.04 1.49 1.08 2p1wA1 ILE 107 HG13 -0.02 -0.04 -0.41 -0.04 1.21 0.70 2p1wA1 ILE 107 HG23 -0.23 -0.00 -0.24 -0.04 0.93 0.42 2p1wA1 ILE 107 HD13 -0.54 0.02 -0.16 -0.04 0.88 0.16 2p1wA1 SER 108 H 0.12 0.78 0.20 -0.55 8.46 9.00 2p1wA1 SER 108 HA 0.13 -0.04 1.06 -0.75 4.49 4.88 2p1wA1 SER 108 HB2 0.06 0.18 -0.06 -0.04 3.95 4.09 2p1wA1 SER 108 HB3 0.06 0.04 -0.09 -0.04 3.93 3.90 2p1wA1 VAL 109 H 0.11 0.21 0.12 -0.55 8.24 8.13 2p1wA1 VAL 109 HA 0.15 0.11 0.78 -0.75 4.13 4.42 2p1wA1 VAL 109 HB 0.06 0.10 0.03 -0.04 2.12 2.27 2p1wA1 VAL 109 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.57 2p1wA1 VAL 109 HG23 0.10 0.03 -0.22 -0.04 0.95 0.81 2p1wA1 LEU 110 H 0.06 0.66 0.07 -0.55 8.37 8.61 2p1wA1 LEU 110 HA 0.03 0.03 0.46 -0.75 4.35 4.11 2p1wA1 LEU 110 HB2 0.03 0.13 0.04 -0.04 1.64 1.80 2p1wA1 LEU 110 HB3 0.03 -0.02 0.13 -0.04 1.64 1.73 2p1wA1 LEU 110 HG 0.01 -0.23 -0.08 -0.04 1.64 1.30 2p1wA1 LEU 110 HD13 0.01 0.01 0.08 -0.04 0.93 0.98 2p1wA1 LEU 110 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2p1wA1 ARG 111 H 0.01 0.15 0.21 -0.55 8.46 8.28 2p1wA1 ARG 111 HA -0.00 0.08 0.29 -0.75 4.34 3.95 2p1wA1 ARG 111 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.87 2p1wA1 ARG 111 HB3 0.00 0.28 0.22 -0.04 1.80 2.27 2p1wA1 ARG 111 HG2 0.00 0.01 0.13 -0.04 1.67 1.77 2p1wA1 ARG 111 HG3 -0.00 -0.15 0.03 -0.04 1.67 1.51 2p1wA1 ARG 111 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2p1wA1 ARG 111 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 2p1wA1 ASP 112 H 0.00 -0.01 -0.27 -0.55 8.40 7.58 2p1wA1 ASP 112 HA -0.01 0.06 0.20 -0.75 4.63 4.12 2p1wA1 ASP 112 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 2p1wA1 ASP 112 HB3 -0.00 0.00 0.09 -0.04 2.70 2.75 2p1wA1 VAL 114 HA -0.01 -0.11 0.23 -0.75 4.13 3.49 2p1wA1 VAL 114 HB -0.21 0.10 0.01 -0.04 2.12 1.99 2p1wA1 VAL 114 HG13 -0.46 -0.01 -0.14 -0.04 0.97 0.32 2p1wA1 VAL 114 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 2p1wA1 PRO 115 HA -0.46 0.05 0.51 -0.51 4.44 4.02 2p1wA1 PRO 115 HB2 -0.03 0.01 0.13 -0.04 2.28 2.35 2p1wA1 PRO 115 HB3 0.03 -0.06 0.13 -0.04 2.02 2.09 2p1wA1 PRO 115 HG2 -0.03 0.05 0.14 -0.04 2.03 2.14 2p1wA1 PRO 115 HG3 -0.26 0.03 0.09 -0.04 2.03 1.85 2p1wA1 PRO 115 HD2 -0.10 0.25 0.92 -0.04 3.68 4.70 2p1wA1 PRO 115 HD3 -0.22 0.21 0.08 -0.04 3.65 3.68 2p1wA1 GLN 116 H -0.05 0.28 -0.12 -0.55 8.47 8.04 2p1wA1 GLN 116 HA 0.01 0.06 0.44 -0.75 4.36 4.11 2p1wA1 GLN 116 HB2 -0.03 0.02 -0.02 -0.04 2.15 2.08 2p1wA1 GLN 116 HB3 -0.03 0.06 -0.03 -0.04 2.02 1.97 2p1wA1 GLN 116 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.39 2p1wA1 GLN 116 HG3 -0.00 -0.04 0.00 -0.04 2.39 2.30 2p1wA1 GLN 116 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 2p1wA1 GLN 116 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2p1wA1 ALA 117 H -0.01 0.15 -0.32 -0.55 8.40 7.67 2p1wA1 ALA 117 HA -0.13 0.04 0.30 -0.75 4.34 3.80 2p1wA1 ALA 117 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 2p1wA1 PHE 118 H 0.21 0.74 -0.15 -0.55 8.34 8.58 2p1wA1 PHE 118 HA 0.31 0.02 0.28 -0.75 4.62 4.47 2p1wA1 PHE 118 HB2 0.08 0.06 0.05 -0.04 3.15 3.31 2p1wA1 PHE 118 HB3 0.04 0.01 0.15 -0.04 3.06 3.22 2p1wA1 PHE 118 HD2 0.28 -0.09 -0.13 -0.04 7.28 7.30 2p1wA1 PHE 118 HE2 0.40 0.11 -0.26 -0.04 7.38 7.58 2p1wA1 PHE 118 HZ 0.59 0.06 -0.19 -0.04 7.32 7.73 2p1wA1 GLN 119 H 0.17 0.52 -0.11 -0.55 8.47 8.50 2p1wA1 GLN 119 HA -0.05 0.04 0.39 -0.75 4.36 3.99 2p1wA1 GLN 119 HB2 0.15 -0.06 0.18 -0.04 2.15 2.37 2p1wA1 GLN 119 HB3 0.03 0.10 0.17 -0.04 2.02 2.28 2p1wA1 GLN 119 HG2 -0.01 0.03 -0.23 -0.04 2.40 2.14 2p1wA1 GLN 119 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 2p1wA1 GLN 119 HE21 0.04 -0.03 0.00 -0.04 6.97 6.94 2p1wA1 GLN 119 HE22 0.05 0.00 0.01 -0.04 7.69 7.72 2p1wA1 ALA 120 H -0.09 0.61 -0.19 -0.55 8.40 8.19 2p1wA1 ALA 120 HA -0.12 -0.00 0.41 -0.75 4.34 3.87 2p1wA1 ALA 120 HB3 -0.16 0.01 0.03 -0.04 1.41 1.26 2p1wA1 LEU 121 H -0.29 0.51 -0.31 -0.55 8.37 7.73 2p1wA1 LEU 121 HA -0.36 0.07 0.71 -0.75 4.35 4.03 2p1wA1 LEU 121 HB2 -0.54 0.12 -0.01 -0.04 1.64 1.18 2p1wA1 LEU 121 HB3 -0.58 -0.12 0.05 -0.04 1.64 0.95 2p1wA1 LEU 121 HG -0.46 0.22 -0.02 -0.04 1.64 1.34 2p1wA1 LEU 121 HD13 -0.94 -0.03 -0.12 -0.04 0.93 -0.20 2p1wA1 LEU 121 HD23 -0.46 -0.01 -0.10 -0.04 0.89 0.28 2p1wA1 SER 122 H -0.37 0.44 -0.19 -0.55 8.46 7.80 2p1wA1 SER 122 HA -0.37 0.01 0.28 -0.75 4.49 3.65 2p1wA1 SER 122 HB2 0.01 -0.02 -0.08 -0.04 3.95 3.83 2p1wA1 SER 122 HB3 -0.60 0.06 0.01 -0.04 3.93 3.36 2p1wA1 GLY 123 H -0.12 0.24 -0.24 -0.55 8.43 7.76 2p1wA1 GLY 123 HA2 0.02 0.21 0.40 -0.51 4.01 4.13 2p1wA1 GLY 123 HA3 -0.05 0.04 0.26 -0.51 4.01 3.76 2p1wA1 LEU 124 H -0.19 0.22 -0.24 -0.55 8.37 7.62 2p1wA1 LEU 124 HA -0.01 -0.00 0.46 -0.75 4.35 4.04 2p1wA1 LEU 124 HB2 -0.42 0.13 0.09 -0.04 1.64 1.40 2p1wA1 LEU 124 HB3 -0.49 -0.01 -0.05 -0.04 1.64 1.05 2p1wA1 LEU 124 HG -0.19 -0.05 -0.02 -0.04 1.64 1.34 2p1wA1 LEU 124 HD13 -0.43 0.01 -0.09 -0.04 0.93 0.39 2p1wA1 LEU 124 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 2p1wA1 LEU 125 H -0.34 0.64 -0.03 -0.55 8.37 8.09 2p1wA1 LEU 125 HA -0.37 0.00 0.35 -0.75 4.35 3.59 2p1wA1 LEU 125 HB2 -0.83 0.07 -0.02 -0.04 1.64 0.81 2p1wA1 LEU 125 HB3 -1.89 0.00 -0.08 -0.04 1.64 -0.37 2p1wA1 LEU 125 HG -0.69 0.06 -0.04 -0.04 1.64 0.93 2p1wA1 LEU 125 HD13 -1.04 -0.01 -0.18 -0.04 0.93 -0.34 2p1wA1 LEU 125 HD23 -0.91 -0.02 -0.09 -0.04 0.89 -0.17 2p1wA1 PHE 126 H 0.01 0.41 -0.35 -0.55 8.34 7.85 2p1wA1 PHE 126 HA -0.20 0.22 0.71 -0.75 4.62 4.59 2p1wA1 PHE 126 HB2 0.01 0.08 -0.03 -0.04 3.15 3.17 2p1wA1 PHE 126 HB3 0.13 -0.10 0.01 -0.04 3.06 3.06 2p1wA1 PHE 126 HD2 0.07 0.13 -0.04 -0.04 7.28 7.40 2p1wA1 PHE 126 HE2 0.27 0.03 -0.10 -0.04 7.38 7.53 2p1wA1 PHE 126 HZ 0.37 0.01 -0.14 -0.04 7.32 7.52 2p1wA1 SER 127 H 0.10 0.25 -0.47 -0.55 8.46 7.79 2p1wA1 SER 127 HA 0.16 0.00 0.50 -0.75 4.49 4.41 2p1wA1 SER 127 HB2 0.09 0.07 0.11 -0.04 3.95 4.18 2p1wA1 SER 127 HB3 0.09 0.19 0.13 -0.04 3.93 4.31 2p1wA1 GLU 128 H 0.14 0.18 0.22 -0.55 8.60 8.60 2p1wA1 GLU 128 HA 0.14 0.19 0.42 -0.75 4.29 4.30 2p1wA1 GLU 128 HB2 0.08 -0.01 0.09 -0.04 2.09 2.21 2p1wA1 GLU 128 HB3 0.10 0.02 0.15 -0.04 1.99 2.22 2p1wA1 GLU 128 HG2 0.10 0.06 0.17 -0.04 2.34 2.63 2p1wA1 GLU 128 HG3 0.09 -0.01 -0.10 -0.04 2.34 2.28 2p1wA1 ASP 129 H 0.14 -0.00 -0.29 -0.55 8.40 7.70 2p1wA1 ASP 129 HA 0.12 0.20 0.69 -0.75 4.63 4.88 2p1wA1 ASP 129 HB2 0.28 -0.13 0.08 -0.04 2.71 2.90 2p1wA1 ASP 129 HB3 0.19 0.07 0.14 -0.04 2.70 3.06 2p1wA1 SER 130 H 0.06 0.34 -0.43 -0.55 8.46 7.89 2p1wA1 SER 130 HA -0.70 -0.02 0.35 -0.75 4.49 3.37 2p1wA1 SER 130 HB2 -0.25 0.14 0.11 -0.04 3.95 3.91 2p1wA1 SER 130 HB3 0.02 0.26 0.02 -0.04 3.93 4.18 2p1wA1 PRO 131 HA 0.12 0.17 0.55 -0.51 4.44 4.77 2p1wA1 PRO 131 HB2 -0.30 -0.05 0.08 -0.04 2.28 1.96 2p1wA1 PRO 131 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 2p1wA1 PRO 131 HG2 -0.34 0.02 -0.08 -0.04 2.03 1.58 2p1wA1 PRO 131 HG3 -0.26 0.00 -0.18 -0.04 2.03 1.56 2p1wA1 PRO 131 HD2 -1.84 0.05 0.16 -0.04 3.68 2.00 2p1wA1 PRO 131 HD3 -0.36 0.19 0.11 -0.04 3.65 3.56 2p1wA1 VAL 132 H -0.30 0.10 -0.39 -0.55 8.24 7.10 2p1wA1 VAL 132 HA 0.19 0.14 0.83 -0.75 4.13 4.54 2p1wA1 VAL 132 HB -0.00 0.05 0.07 -0.04 2.12 2.20 2p1wA1 VAL 132 HG13 0.32 0.02 -0.14 -0.04 0.97 1.13 2p1wA1 VAL 132 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 2p1wA1 ASP 133 H 0.21 0.20 0.15 -0.55 8.40 8.41 2p1wA1 ASP 133 HA 0.22 0.16 0.48 -0.75 4.63 4.74 2p1wA1 ASP 133 HB2 0.10 -0.04 0.07 -0.04 2.71 2.79 2p1wA1 ASP 133 HB3 0.03 0.07 0.09 -0.04 2.70 2.84 2p1wA1 LYS 134 H 0.30 0.15 -0.06 -0.55 8.42 8.26 2p1wA1 LYS 134 HA 0.13 0.43 1.05 -0.75 4.32 5.18 2p1wA1 LYS 134 HB2 0.03 0.05 -0.08 -0.04 1.87 1.82 2p1wA1 LYS 134 HB3 0.11 -0.11 0.08 -0.04 1.79 1.84 2p1wA1 LYS 134 HG2 0.16 -0.08 -0.23 -0.04 1.46 1.27 2p1wA1 LYS 134 HG3 -0.01 0.16 0.07 -0.04 1.46 1.63 2p1wA1 LYS 134 HD2 -0.17 0.03 -0.04 -0.04 1.69 1.47 2p1wA1 LYS 134 HD3 -0.45 -0.09 -0.06 -0.04 1.68 1.04 2p1wA1 LYS 134 HE2 -0.15 0.05 -0.07 -0.04 2.99 2.77 2p1wA1 LYS 134 HE3 -0.27 -0.05 -0.06 -0.04 2.99 2.58 2p1wA1 TRP 135 H -0.21 0.71 0.41 -0.55 7.97 8.32 2p1wA1 TRP 135 HA 0.15 0.11 0.80 -0.75 4.62 4.93 2p1wA1 TRP 135 HB2 0.05 -0.00 0.22 -0.04 3.23 3.46 2p1wA1 TRP 135 HB3 0.06 -0.06 0.04 -0.04 3.23 3.23 2p1wA1 TRP 135 HD1 0.01 0.01 -0.31 -0.04 7.22 6.89 2p1wA1 TRP 135 HE1 -1.20 0.25 -0.09 -0.04 10.20 9.12 2p1wA1 TRP 135 HE3 0.07 -0.01 -0.33 -0.04 7.59 7.28 2p1wA1 TRP 135 HZ2 -1.84 0.05 -0.25 -0.04 7.44 5.36 2p1wA1 TRP 135 HZ3 0.22 -0.02 -0.20 -0.04 7.13 7.08 2p1wA1 TRP 135 HH2 -0.00 0.02 -0.18 -0.04 7.19 6.98 2p1wA1 LYS 136 H 0.41 0.41 0.41 -0.55 8.42 9.09 2p1wA1 LYS 136 HA -0.04 0.32 0.80 -0.75 4.32 4.65 2p1wA1 LYS 136 HB2 -0.28 -0.01 -0.02 -0.04 1.87 1.51 2p1wA1 LYS 136 HB3 -0.04 0.01 -0.12 -0.04 1.79 1.60 2p1wA1 LYS 136 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 2p1wA1 LYS 136 HG3 -0.33 0.01 -0.24 -0.04 1.46 0.86 2p1wA1 LYS 136 HD2 -0.94 -0.03 -0.16 -0.04 1.69 0.52 2p1wA1 LYS 136 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 2p1wA1 LYS 136 HE2 -0.12 -0.02 -0.11 -0.04 2.99 2.70 2p1wA1 LYS 136 HE3 -0.96 0.03 -0.14 -0.04 2.99 1.88 2p1wA1 VAL 137 H 0.06 0.52 0.35 -0.55 8.24 8.62 2p1wA1 VAL 137 HA -0.14 0.33 1.09 -0.75 4.13 4.65 2p1wA1 VAL 137 HB 0.17 -0.05 -0.07 -0.04 2.12 2.13 2p1wA1 VAL 137 HG13 0.12 0.02 -0.04 -0.04 0.97 1.03 2p1wA1 VAL 137 HG23 -0.56 0.04 -0.01 -0.04 0.95 0.39 2p1wA1 THR 138 H -0.05 0.51 0.33 -0.55 8.28 8.52 2p1wA1 THR 138 HA 0.03 0.10 0.62 -0.75 4.39 4.39 2p1wA1 THR 138 HB -0.11 0.00 0.13 -0.04 4.32 4.30 2p1wA1 THR 138 HG23 0.13 0.02 0.11 -0.04 1.22 1.44 2p1wA1 ASP 139 H -0.16 0.83 0.34 -0.55 8.40 8.86 2p1wA1 ASP 139 HA -0.05 0.24 0.59 -0.75 4.63 4.66 2p1wA1 ASP 139 HB2 -0.17 0.13 -0.13 -0.04 2.71 2.50 2p1wA1 ASP 139 HB3 -0.15 -0.07 -0.02 -0.04 2.70 2.42 2p1wA1 GLU 141 HA -0.02 -0.03 0.33 -0.75 4.29 3.82 2p1wA1 GLU 141 HB2 -0.07 0.01 -0.04 -0.04 2.09 1.95 2p1wA1 GLU 141 HB3 -0.04 -0.00 -0.04 -0.04 1.99 1.86 2p1wA1 GLU 141 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 2p1wA1 GLU 141 HG3 -0.04 0.02 0.08 -0.04 2.34 2.37 2p1wA1 LYS 142 H -0.08 0.30 -0.80 -0.55 8.42 7.28 2p1wA1 LYS 142 HA -0.07 0.02 0.53 -0.75 4.32 4.04 2p1wA1 LYS 142 HB2 -0.14 0.14 0.15 -0.04 1.87 1.98 2p1wA1 LYS 142 HB3 -0.12 0.01 0.07 -0.04 1.79 1.71 2p1wA1 LYS 142 HG2 -0.08 -0.07 -0.02 -0.04 1.46 1.24 2p1wA1 LYS 142 HG3 -0.11 -0.00 -0.05 -0.04 1.46 1.25 2p1wA1 LYS 142 HD2 -0.11 0.06 0.07 -0.04 1.69 1.66 2p1wA1 LYS 142 HD3 -0.13 -0.04 -0.05 -0.04 1.68 1.42 2p1wA1 LYS 142 HE2 -0.18 -0.02 -0.09 -0.04 2.99 2.66 2p1wA1 LYS 142 HE3 -0.18 -0.19 -0.05 -0.04 2.99 2.54 2p1wA1 VAL 143 H -0.09 0.54 0.13 -0.55 8.24 8.27 2p1wA1 VAL 143 HA -0.11 0.03 0.38 -0.75 4.13 3.68 2p1wA1 VAL 143 HB -0.08 -0.01 -0.07 -0.04 2.12 1.91 2p1wA1 VAL 143 HG13 -0.11 0.09 0.00 -0.04 0.97 0.91 2p1wA1 VAL 143 HG23 -0.04 -0.01 -0.32 -0.04 0.95 0.54 2p1wA1 VAL 144 H -0.04 0.18 -0.42 -0.55 8.24 7.41 2p1wA1 VAL 144 HA -0.03 0.10 0.49 -0.75 4.13 3.94 2p1wA1 VAL 144 HB -0.02 0.17 0.10 -0.04 2.12 2.32 2p1wA1 VAL 144 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2p1wA1 VAL 144 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 2p1wA1 GLN 145 H -0.04 0.43 -0.03 -0.55 8.47 8.28 2p1wA1 GLN 145 HA -0.02 0.02 0.47 -0.75 4.36 4.07 2p1wA1 GLN 145 HB2 -0.05 0.08 0.13 -0.04 2.15 2.27 2p1wA1 GLN 145 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.96 2p1wA1 GLN 145 HG2 -0.03 -0.09 0.04 -0.04 2.40 2.29 2p1wA1 GLN 145 HG3 -0.03 0.45 0.17 -0.04 2.39 2.93 2p1wA1 GLN 145 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 2p1wA1 GLN 145 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2p1wA1 GLN 146 H -0.05 0.45 -0.30 -0.55 8.47 8.02 2p1wA1 GLN 146 HA -0.03 0.13 0.70 -0.75 4.36 4.42 2p1wA1 GLN 146 HB2 -0.06 0.08 0.05 -0.04 2.15 2.18 2p1wA1 GLN 146 HB3 -0.03 -0.07 0.10 -0.04 2.02 1.98 2p1wA1 GLN 146 HG2 -0.03 -0.02 -0.06 -0.04 2.40 2.25 2p1wA1 GLN 146 HG3 -0.05 -0.02 -0.12 -0.04 2.39 2.16 2p1wA1 GLN 146 HE21 -0.06 0.10 -0.32 -0.04 6.97 6.64 2p1wA1 GLN 146 HE22 -0.07 -0.03 -0.07 -0.04 7.69 7.47 2p1wA1 ALA 147 H -0.03 0.27 -0.65 -0.55 8.40 7.45 2p1wA1 ALA 147 HA -0.02 0.06 0.30 -0.75 4.34 3.93 2p1wA1 ALA 147 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 2p1wA1 ARG 148 H -0.04 0.52 -0.09 -0.55 8.46 8.30 2p1wA1 ARG 148 HA -0.02 0.10 0.75 -0.75 4.34 4.42 2p1wA1 ARG 148 HB2 -0.07 -0.00 0.07 -0.04 1.90 1.86 2p1wA1 ARG 148 HB3 -0.05 0.06 -0.05 -0.04 1.80 1.71 2p1wA1 ARG 148 HG2 -0.06 -0.06 0.01 -0.04 1.67 1.53 2p1wA1 ARG 148 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 2p1wA1 ARG 148 HD2 -0.03 0.20 -0.28 -0.04 3.22 3.07 2p1wA1 ARG 148 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.03 2p1wA1 VAL 149 H -0.01 0.11 0.18 -0.55 8.24 7.96 2p1wA1 VAL 149 HA -0.01 0.15 0.69 -0.75 4.13 4.21 2p1wA1 VAL 149 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 2p1wA1 VAL 149 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 2p1wA1 VAL 149 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2p1wA1 SER 150 H -0.00 0.18 0.00 -0.55 8.46 8.09 2p1wA1 SER 150 HA 0.00 0.19 0.87 -0.75 4.49 4.80 2p1wA1 SER 150 HB2 -0.03 0.06 -0.22 -0.04 3.95 3.72 2p1wA1 SER 150 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 2p1wA1 LEU 151 H 0.01 0.16 0.04 -0.55 8.37 8.04 2p1wA1 LEU 151 HA 0.02 0.17 0.91 -0.75 4.35 4.69 2p1wA1 LEU 151 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 2p1wA1 LEU 151 HB3 0.02 -0.00 0.08 -0.04 1.64 1.69 2p1wA1 LEU 151 HG 0.01 -0.08 -0.12 -0.04 1.64 1.41 2p1wA1 LEU 151 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2p1wA1 LEU 151 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 2p1wA1 GLY 152 H 0.02 0.16 0.12 -0.55 8.43 8.18 2p1wA1 GLY 152 HA2 0.06 0.02 0.51 -0.51 4.01 4.08 2p1wA1 GLY 152 HA3 0.04 0.37 0.35 -0.51 4.01 4.25 2p1wA1 ALA 153 H 0.07 0.14 -0.01 -0.55 8.40 8.04 2p1wA1 ALA 153 HA 0.11 0.02 0.30 -0.75 4.34 4.02 2p1wA1 ALA 153 HB3 -0.21 0.03 0.01 -0.04 1.41 1.20 2p1wA1 GLN 154 H 0.14 0.14 -0.03 -0.55 8.47 8.17 2p1wA1 GLN 154 HA 0.08 0.10 0.54 -0.75 4.36 4.32 2p1wA1 GLN 154 HB2 0.14 -0.01 0.04 -0.04 2.15 2.27 2p1wA1 GLN 154 HB3 -0.13 0.00 0.09 -0.04 2.02 1.94 2p1wA1 GLN 154 HG2 -0.00 0.08 -0.04 -0.04 2.40 2.39 2p1wA1 GLN 154 HG3 0.02 0.02 -0.06 -0.04 2.39 2.32 2p1wA1 GLN 154 HE21 0.04 0.15 -0.42 -0.04 6.97 6.70 2p1wA1 GLN 154 HE22 0.02 -0.01 -0.22 -0.04 7.69 7.43 2p1wA1 PHE 155 H 0.31 0.20 -0.05 -0.55 8.34 8.24 2p1wA1 PHE 155 HA 0.14 0.42 1.06 -0.75 4.62 5.49 2p1wA1 PHE 155 HB2 0.01 -0.16 0.06 -0.04 3.15 3.01 2p1wA1 PHE 155 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.01 2p1wA1 PHE 155 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.07 2p1wA1 PHE 155 HE2 0.00 0.00 -0.14 -0.04 7.38 7.20 2p1wA1 PHE 155 HZ 0.06 -0.04 -0.26 -0.04 7.32 7.04 2p1wA1 THR 156 H 0.21 0.55 0.31 -0.55 8.28 8.80 2p1wA1 THR 156 HA 0.07 0.26 1.05 -0.75 4.39 5.01 2p1wA1 THR 156 HB -0.11 -0.05 0.07 -0.04 4.32 4.18 2p1wA1 THR 156 HG23 -0.55 -0.00 -0.14 -0.04 1.22 0.49 2p1wA1 LEU 157 H -0.07 0.75 0.32 -0.55 8.37 8.83 2p1wA1 LEU 157 HA 0.15 0.24 1.10 -0.75 4.35 5.09 2p1wA1 LEU 157 HB2 0.26 -0.14 0.14 -0.04 1.64 1.86 2p1wA1 LEU 157 HB3 0.20 0.08 -0.02 -0.04 1.64 1.86 2p1wA1 LEU 157 HG 0.05 -0.05 -0.27 -0.04 1.64 1.32 2p1wA1 LEU 157 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 2p1wA1 LEU 157 HD23 -0.02 0.05 -0.20 -0.04 0.89 0.69 2p1wA1 TYR 158 H 0.24 0.74 0.36 -0.55 8.29 9.07 2p1wA1 TYR 158 HA 0.12 0.07 0.87 -0.75 4.56 4.87 2p1wA1 TYR 158 HB2 0.03 0.11 0.18 -0.04 3.06 3.35 2p1wA1 TYR 158 HB3 -0.13 -0.03 0.01 -0.04 2.98 2.79 2p1wA1 TYR 158 HD2 -0.01 0.08 -0.19 -0.04 7.15 6.99 2p1wA1 TYR 158 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 2p1wA1 ILE 159 H 0.34 0.57 0.37 -0.55 8.25 8.98 2p1wA1 ILE 159 HA 0.37 0.21 0.92 -0.75 4.18 4.93 2p1wA1 ILE 159 HB 0.17 -0.05 -0.07 -0.04 1.89 1.90 2p1wA1 ILE 159 HG12 0.27 0.03 -0.27 -0.04 1.49 1.48 2p1wA1 ILE 159 HG13 0.51 -0.04 -0.19 -0.04 1.21 1.46 2p1wA1 ILE 159 HG23 0.60 -0.01 -0.16 -0.04 0.93 1.32 2p1wA1 ILE 159 HD13 0.40 0.05 -0.24 -0.04 0.88 1.05 2p1wA1 LYS 160 H 0.41 0.35 0.14 -0.55 8.42 8.76 2p1wA1 LYS 160 HA 0.22 -0.01 0.72 -0.75 4.32 4.50 2p1wA1 LYS 160 HB2 0.17 -0.02 -0.29 -0.04 1.87 1.69 2p1wA1 LYS 160 HB3 0.10 0.07 -0.06 -0.04 1.79 1.85 2p1wA1 LYS 160 HG2 -0.02 0.15 -0.39 -0.04 1.46 1.16 2p1wA1 LYS 160 HG3 0.07 -0.11 -0.53 -0.04 1.46 0.85 2p1wA1 LYS 160 HD2 0.02 0.16 -0.04 -0.04 1.69 1.79 2p1wA1 LYS 160 HD3 0.04 -0.16 -0.10 -0.04 1.68 1.42 2p1wA1 LYS 160 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2p1wA1 LYS 160 HE3 0.02 -0.07 -0.10 -0.04 2.99 2.80 2p1wA1 PRO 161 HA -0.46 -0.07 0.35 -0.51 4.44 3.75 2p1wA1 PRO 161 HB2 -0.29 -0.04 -0.14 -0.04 2.28 1.77 2p1wA1 PRO 161 HB3 -0.51 -0.08 -0.61 -0.04 2.02 0.78 2p1wA1 PRO 161 HG2 -0.40 0.19 0.07 -0.04 2.03 1.85 2p1wA1 PRO 161 HG3 -1.46 -0.06 -0.00 -0.04 2.03 0.47 2p1wA1 PRO 161 HD2 -0.13 0.37 -0.05 -0.04 3.68 3.83 2p1wA1 PRO 161 HD3 -0.15 -0.04 0.16 -0.04 3.65 3.58 2p1wA1 ASP 162 H -0.45 -0.01 0.22 -0.55 8.40 7.61 2p1wA1 ASP 162 HA -0.35 0.20 0.65 -0.75 4.63 4.39 2p1wA1 ASP 162 HB2 -0.20 0.08 0.13 -0.04 2.71 2.69 2p1wA1 ASP 162 HB3 -1.05 0.13 0.20 -0.04 2.70 1.94 2p1wA1 GLN 163 H -0.15 0.18 0.01 -0.55 8.47 7.96 2p1wA1 GLN 163 HA -0.07 0.19 0.61 -0.75 4.36 4.34 2p1wA1 GLN 163 HB2 -0.10 0.04 0.10 -0.04 2.15 2.15 2p1wA1 GLN 163 HB3 -0.06 -0.08 0.08 -0.04 2.02 1.92 2p1wA1 GLN 163 HG2 -0.02 0.05 0.01 -0.04 2.40 2.41 2p1wA1 GLN 163 HG3 -0.03 -0.08 0.08 -0.04 2.39 2.31 2p1wA1 GLN 163 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 2p1wA1 GLN 163 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 2p1wA1 GLU 164 H -0.05 0.18 0.15 -0.55 8.60 8.33 2p1wA1 GLU 164 HA -0.05 0.30 0.18 -0.75 4.29 3.97 2p1wA1 GLU 164 HB2 -0.03 0.04 0.13 -0.04 2.09 2.18 2p1wA1 GLU 164 HB3 -0.03 -0.06 0.06 -0.04 1.99 1.92 2p1wA1 GLU 164 HG2 -0.03 0.13 0.08 -0.04 2.34 2.48 2p1wA1 GLU 164 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 2p1wA1 ASN 165 H -0.06 0.00 -0.26 -0.55 8.53 7.67 2p1wA1 ASN 165 HA -0.04 0.21 0.51 -0.75 4.76 4.68 2p1wA1 ASN 165 HB2 -0.05 0.06 0.11 -0.04 2.88 2.97 2p1wA1 ASN 165 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 2p1wA1 ASN 165 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.90 2p1wA1 ASN 165 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.70 2p1wA1 SER 166 H -0.10 0.43 -0.80 -0.55 8.46 7.45 2p1wA1 SER 166 HA -0.15 0.08 0.24 -0.75 4.49 3.90 2p1wA1 SER 166 HB2 -0.08 0.26 0.00 -0.04 3.95 4.09 2p1wA1 SER 166 HB3 -0.11 -0.04 0.23 -0.04 3.93 3.97 2p1wA1 GLN 167 H -0.16 -0.02 -0.36 -0.55 8.47 7.39 2p1wA1 GLN 167 HA -0.21 0.19 0.86 -0.75 4.36 4.44 2p1wA1 GLN 167 HB2 -0.28 -0.11 -0.05 -0.04 2.15 1.67 2p1wA1 GLN 167 HB3 -0.96 0.09 -0.02 -0.04 2.02 1.09 2p1wA1 GLN 167 HG2 -0.25 0.10 -0.13 -0.04 2.40 2.08 2p1wA1 GLN 167 HG3 -0.17 0.01 -0.24 -0.04 2.39 1.95 2p1wA1 GLN 167 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.02 2p1wA1 GLN 167 HE22 0.02 0.08 -0.03 -0.04 7.69 7.71 2p1wA1 TYR 168 H 0.14 0.20 0.15 -0.55 8.29 8.22 2p1wA1 TYR 168 HA 0.09 -0.10 0.59 -0.75 4.56 4.38 2p1wA1 TYR 168 HB2 0.27 0.02 0.10 -0.04 3.06 3.41 2p1wA1 TYR 168 HB3 0.33 0.10 -0.02 -0.04 2.98 3.35 2p1wA1 TYR 168 HD2 0.37 -0.02 0.00 -0.04 7.15 7.46 2p1wA1 TYR 168 HE2 0.27 0.02 -0.22 -0.04 6.85 6.87 2p1wA1 SER 169 H 0.29 0.04 0.25 -0.55 8.46 8.50 2p1wA1 SER 169 HA 0.18 0.24 0.75 -0.75 4.49 4.91 2p1wA1 SER 169 HB2 0.13 0.04 0.16 -0.04 3.95 4.24 2p1wA1 SER 169 HB3 0.10 0.08 0.11 -0.04 3.93 4.18 2p1wA1 ALA 170 H 0.15 0.20 0.17 -0.55 8.40 8.37 2p1wA1 ALA 170 HA 0.13 0.15 0.41 -0.75 4.34 4.29 2p1wA1 ALA 170 HB3 0.06 0.05 0.13 -0.04 1.41 1.61 2p1wA1 SER 171 H 0.13 0.02 -0.11 -0.55 8.46 7.95 2p1wA1 SER 171 HA 0.12 0.20 0.41 -0.75 4.49 4.46 2p1wA1 SER 171 HB2 0.15 -0.11 0.08 -0.04 3.95 4.03 2p1wA1 SER 171 HB3 0.12 0.10 -0.00 -0.04 3.93 4.11 2p1wA1 PHE 172 H 0.32 -0.04 -0.20 -0.55 8.34 7.87 2p1wA1 PHE 172 HA 0.13 0.16 0.48 -0.75 4.62 4.63 2p1wA1 PHE 172 HB2 0.14 -0.01 0.17 -0.04 3.15 3.40 2p1wA1 PHE 172 HB3 0.21 -0.08 0.20 -0.04 3.06 3.35 2p1wA1 PHE 172 HD2 0.27 -0.02 -0.01 -0.04 7.28 7.48 2p1wA1 PHE 172 HE2 0.30 0.06 0.00 -0.04 7.38 7.70 2p1wA1 PHE 172 HZ 0.21 0.10 0.09 -0.04 7.32 7.69 2p1wA1 LEU 173 H 0.26 0.51 -0.10 -0.55 8.37 8.49 2p1wA1 LEU 173 HA -0.04 0.01 0.40 -0.75 4.35 3.96 2p1wA1 LEU 173 HB2 0.10 0.10 0.06 -0.04 1.64 1.86 2p1wA1 LEU 173 HB3 -0.03 0.09 -0.03 -0.04 1.64 1.63 2p1wA1 LEU 173 HG 0.30 0.02 -0.05 -0.04 1.64 1.87 2p1wA1 LEU 173 HD13 0.14 -0.00 -0.13 -0.04 0.93 0.90 2p1wA1 LEU 173 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.61 2p1wA1 HIS 174 H 0.15 0.42 -0.28 -0.55 8.41 8.15 2p1wA1 HIS 174 HA -0.03 0.11 0.44 -0.75 4.63 4.40 2p1wA1 HIS 174 HB2 -0.01 0.08 0.07 -0.04 3.26 3.36 2p1wA1 HIS 174 HB3 0.01 0.06 0.17 -0.04 3.20 3.39 2p1wA1 HIS 174 HD2 -0.02 -0.04 -0.08 -0.04 6.97 6.78 2p1wA1 HIS 174 HE1 -0.03 -0.04 -0.11 -0.04 7.75 7.52 2p1wA1 LYS 175 H 0.03 0.49 -0.11 -0.55 8.42 8.28 2p1wA1 LYS 175 HA -0.07 -0.02 0.40 -0.75 4.32 3.88 2p1wA1 LYS 175 HB2 0.05 0.09 0.18 -0.04 1.87 2.15 2p1wA1 LYS 175 HB3 -0.12 0.07 0.18 -0.04 1.79 1.89 2p1wA1 LYS 175 HG2 0.23 -0.01 -0.06 -0.04 1.46 1.58 2p1wA1 LYS 175 HG3 0.07 -0.07 0.05 -0.04 1.46 1.47 2p1wA1 LYS 175 HD2 0.11 -0.09 0.00 -0.04 1.69 1.68 2p1wA1 LYS 175 HD3 0.11 0.02 -0.02 -0.04 1.68 1.74 2p1wA1 LYS 175 HE2 0.23 0.47 0.07 -0.04 2.99 3.73 2p1wA1 LYS 175 HE3 0.05 -0.11 0.03 -0.04 2.99 2.91 2p1wA1 THR 176 H -0.25 0.62 -0.14 -0.55 8.28 7.95 2p1wA1 THR 176 HA -0.11 -0.00 0.38 -0.75 4.39 3.90 2p1wA1 THR 176 HB -0.15 0.09 0.12 -0.04 4.32 4.34 2p1wA1 THR 176 HG23 0.20 -0.02 -0.16 -0.04 1.22 1.20 2p1wA1 ARG 177 H -0.10 0.63 -0.15 -0.55 8.46 8.29 2p1wA1 ARG 177 HA -0.10 -0.01 0.38 -0.75 4.34 3.86 2p1wA1 ARG 177 HB2 -0.06 0.08 0.09 -0.04 1.90 1.96 2p1wA1 ARG 177 HB3 -0.08 0.07 0.18 -0.04 1.80 1.92 2p1wA1 ARG 177 HG2 -0.03 -0.09 -0.25 -0.04 1.67 1.27 2p1wA1 ARG 177 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 2p1wA1 ARG 177 HD2 -0.01 0.24 0.02 -0.04 3.22 3.43 2p1wA1 ARG 177 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 2p1wA1 GLN 178 H -0.15 0.73 -0.09 -0.55 8.47 8.41 2p1wA1 GLN 178 HA -0.06 -0.01 0.40 -0.75 4.36 3.93 2p1wA1 GLN 178 HB2 -0.01 0.15 0.17 -0.04 2.15 2.43 2p1wA1 GLN 178 HB3 0.03 -0.11 0.03 -0.04 2.02 1.93 2p1wA1 GLN 178 HG2 -0.52 0.12 0.09 -0.04 2.40 2.05 2p1wA1 GLN 178 HG3 -0.77 -0.02 -0.01 -0.04 2.39 1.55 2p1wA1 GLN 178 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 2p1wA1 GLN 178 HE22 -0.07 0.08 -0.02 -0.04 7.69 7.64 2p1wA1 PHE 179 H 0.15 0.62 -0.26 -0.55 8.34 8.30 2p1wA1 PHE 179 HA -0.50 -0.03 0.38 -0.75 4.62 3.72 2p1wA1 PHE 179 HB2 -0.35 0.14 0.12 -0.04 3.15 3.02 2p1wA1 PHE 179 HB3 -0.30 0.10 0.17 -0.04 3.06 2.98 2p1wA1 PHE 179 HD2 -1.23 -0.01 -0.09 -0.04 7.28 5.92 2p1wA1 PHE 179 HE2 -0.47 0.01 -0.08 -0.04 7.38 6.80 2p1wA1 PHE 179 HZ -0.42 0.11 -0.41 -0.04 7.32 6.56 2p1wA1 ILE 180 H -0.18 0.72 -0.00 -0.55 8.25 8.24 2p1wA1 ILE 180 HA -0.56 -0.04 0.37 -0.75 4.18 3.19 2p1wA1 ILE 180 HB -0.43 0.21 0.18 -0.04 1.89 1.81 2p1wA1 ILE 180 HG12 -1.68 -0.01 -0.04 -0.04 1.49 -0.27 2p1wA1 ILE 180 HG13 -0.93 -0.09 0.02 -0.04 1.21 0.17 2p1wA1 ILE 180 HG23 -0.96 -0.02 -0.16 -0.04 0.93 -0.24 2p1wA1 ILE 180 HD13 -0.22 0.03 -0.03 -0.04 0.88 0.62 2p1wA1 GLU 181 H -0.23 0.59 -0.31 -0.55 8.60 8.10 2p1wA1 GLU 181 HA -0.26 -0.02 0.52 -0.75 4.29 3.77 2p1wA1 GLU 181 HB2 -0.09 0.12 0.12 -0.04 2.09 2.20 2p1wA1 GLU 181 HB3 -0.06 -0.08 0.06 -0.04 1.99 1.86 2p1wA1 GLU 181 HG2 0.01 -0.08 0.00 -0.04 2.34 2.23 2p1wA1 GLU 181 HG3 -0.10 0.33 0.07 -0.04 2.34 2.61 2p1wA1 CYS 182 H -0.24 0.58 -0.09 -0.55 8.50 8.20 2p1wA1 CYS 182 HA -0.15 -0.02 0.47 -0.75 4.58 4.13 2p1wA1 CYS 182 HB2 -0.41 0.21 0.22 -0.04 2.97 2.95 2p1wA1 CYS 182 HB3 -0.25 -0.08 0.00 -0.04 2.97 2.60 2p1wA1 LEU 183 H -0.54 0.54 -0.21 -0.55 8.37 7.61 2p1wA1 LEU 183 HA -0.49 0.02 0.38 -0.75 4.35 3.51 2p1wA1 LEU 183 HB2 -0.54 0.19 0.15 -0.04 1.64 1.40 2p1wA1 LEU 183 HB3 -0.54 -0.08 -0.03 -0.04 1.64 0.96 2p1wA1 LEU 183 HG -1.08 0.25 -0.02 -0.04 1.64 0.75 2p1wA1 LEU 183 HD13 -0.57 -0.02 -0.09 -0.04 0.93 0.20 2p1wA1 LEU 183 HD23 -0.80 -0.02 -0.06 -0.04 0.89 -0.03 2p1wA1 GLU 184 H -0.35 0.50 -0.09 -0.55 8.60 8.11 2p1wA1 GLU 184 HA -0.10 -0.08 0.43 -0.75 4.29 3.79 2p1wA1 GLU 184 HB2 -0.21 0.18 0.28 -0.04 2.09 2.29 2p1wA1 GLU 184 HB3 -0.05 0.00 0.07 -0.04 1.99 1.97 2p1wA1 GLU 184 HG2 -0.41 0.04 0.15 -0.04 2.34 2.08 2p1wA1 GLU 184 HG3 -0.48 0.09 0.12 -0.04 2.34 2.02 2p1wA1 SER 185 H -0.15 0.65 -0.08 -0.55 8.46 8.33 2p1wA1 SER 185 HA -0.04 -0.02 0.44 -0.75 4.49 4.11 2p1wA1 SER 185 HB2 -0.07 0.05 0.15 -0.04 3.95 4.03 2p1wA1 SER 185 HB3 -0.11 0.10 0.15 -0.04 3.93 4.03 2p1wA1 ARG 186 H -0.21 0.64 -0.17 -0.55 8.46 8.17 2p1wA1 ARG 186 HA -0.14 -0.01 0.39 -0.75 4.34 3.83 2p1wA1 ARG 186 HB2 -0.23 0.06 0.12 -0.04 1.90 1.81 2p1wA1 ARG 186 HB3 -0.30 0.06 0.10 -0.04 1.80 1.62 2p1wA1 ARG 186 HG2 -0.23 0.17 -0.07 -0.04 1.67 1.50 2p1wA1 ARG 186 HG3 -0.21 -0.09 -0.21 -0.04 1.67 1.13 2p1wA1 ARG 186 HD2 -0.12 0.02 0.05 -0.04 3.22 3.12 2p1wA1 ARG 186 HD3 -0.12 -0.07 0.07 -0.04 3.22 3.06 2p1wA1 LEU 187 H -0.32 0.55 -0.15 -0.55 8.37 7.91 2p1wA1 LEU 187 HA -0.33 0.02 0.37 -0.75 4.35 3.67 2p1wA1 LEU 187 HB2 -0.95 0.10 0.13 -0.04 1.64 0.88 2p1wA1 LEU 187 HB3 -1.19 -0.05 -0.04 -0.04 1.64 0.31 2p1wA1 LEU 187 HG -0.51 0.25 0.04 -0.04 1.64 1.38 2p1wA1 LEU 187 HD13 -0.69 -0.03 -0.12 -0.04 0.93 0.04 2p1wA1 LEU 187 HD23 -0.44 -0.01 -0.07 -0.04 0.89 0.32 2p1wA1 SER 188 H -0.05 0.53 -0.05 -0.55 8.46 8.35 2p1wA1 SER 188 HA 0.14 0.06 0.46 -0.75 4.49 4.41 2p1wA1 SER 188 HB2 0.08 -0.05 0.07 -0.04 3.95 4.00 2p1wA1 SER 188 HB3 0.23 -0.00 0.12 -0.04 3.93 4.24 2p1wA1 GLU 189 H -0.06 0.61 -0.15 -0.55 8.60 8.46 2p1wA1 GLU 189 HA -0.02 -0.01 0.45 -0.75 4.29 3.96 2p1wA1 GLU 189 HB2 -0.07 0.15 0.14 -0.04 2.09 2.28 2p1wA1 GLU 189 HB3 -0.04 -0.08 0.07 -0.04 1.99 1.90 2p1wA1 GLU 189 HG2 -0.04 0.15 0.11 -0.04 2.34 2.52 2p1wA1 GLU 189 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 2p1wA1 ASN 190 H -0.08 0.28 -0.64 -0.55 8.53 7.55 2p1wA1 ASN 190 HA -0.05 0.10 0.72 -0.75 4.76 4.79 2p1wA1 ASN 190 HB2 -0.12 0.14 0.14 -0.04 2.88 2.99 2p1wA1 ASN 190 HB3 -0.08 -0.11 0.10 -0.04 2.79 2.66 2p1wA1 ASN 190 HD21 -0.10 -0.09 -0.00 -0.04 7.03 6.79 2p1wA1 ASN 190 HD22 -0.13 0.68 0.08 -0.04 7.74 8.32 2p1wA1 GLY 191 H -0.01 0.45 -0.44 -0.55 8.43 7.88 2p1wA1 GLY 191 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2p1wA1 GLY 191 HA3 -0.00 -0.04 0.32 -0.51 4.01 3.78 2p1wA1 VAL 192 H -0.04 0.49 -0.23 -0.55 8.24 7.91 2p1wA1 VAL 192 HA -0.01 0.01 0.44 -0.75 4.13 3.82 2p1wA1 VAL 192 HB -0.27 -0.01 -0.02 -0.04 2.12 1.77 2p1wA1 VAL 192 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 2p1wA1 VAL 192 HG23 -0.14 -0.00 -0.10 -0.04 0.95 0.66 2p1wA1 ILE 193 H 0.04 0.09 0.19 -0.55 8.25 8.02 2p1wA1 ILE 193 HA 0.08 0.08 0.59 -0.75 4.18 4.19 2p1wA1 ILE 193 HB 0.04 -0.09 0.18 -0.04 1.89 1.98 2p1wA1 ILE 193 HG12 0.03 0.02 0.03 -0.04 1.49 1.52 2p1wA1 ILE 193 HG13 0.03 0.11 0.11 -0.04 1.21 1.41 2p1wA1 ILE 193 HG23 0.03 0.05 -0.01 -0.04 0.93 0.96 2p1wA1 ILE 193 HD13 0.01 -0.02 0.05 -0.04 0.88 0.88 2p1wA1 SER 194 H 0.05 0.10 0.18 -0.55 8.46 8.24 2p1wA1 SER 194 HA 0.23 0.09 0.49 -0.75 4.49 4.54 2p1wA1 SER 194 HB2 -0.14 0.24 0.18 -0.04 3.95 4.19 2p1wA1 SER 194 HB3 -0.39 -0.05 0.12 -0.04 3.93 3.57 2p1wA1 GLY 195 H 0.08 0.41 -0.24 -0.55 8.43 8.14 2p1wA1 GLY 195 HA2 0.04 0.12 0.52 -0.51 4.01 4.18 2p1wA1 GLY 195 HA3 0.05 0.06 0.03 -0.51 4.01 3.64 2p1wA1 GLN 196 H 0.03 0.90 0.20 -0.55 8.47 9.05 2p1wA1 GLN 196 HA 0.02 0.18 0.94 -0.75 4.36 4.75 2p1wA1 GLN 196 HB2 0.02 -0.00 -0.07 -0.04 2.15 2.06 2p1wA1 GLN 196 HB3 0.02 -0.12 -0.06 -0.04 2.02 1.82 2p1wA1 GLN 196 HG2 0.03 0.11 -0.30 -0.04 2.40 2.20 2p1wA1 GLN 196 HG3 0.03 0.02 -0.04 -0.04 2.39 2.37 2p1wA1 GLN 196 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 2p1wA1 GLN 196 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 2p1wA1 CYS 197 H 0.03 0.20 0.02 -0.55 8.50 8.19 2p1wA1 CYS 197 HA 0.06 0.02 0.30 -0.75 4.58 4.20 2p1wA1 CYS 197 HB2 -0.01 0.07 -0.06 -0.04 2.97 2.93 2p1wA1 CYS 197 HB3 0.11 -0.04 0.03 -0.04 2.97 3.03 2p1wA1 PRO 198 HA 0.01 0.03 0.36 -0.51 4.44 4.33 2p1wA1 PRO 198 HB2 0.04 -0.04 -0.05 -0.04 2.28 2.19 2p1wA1 PRO 198 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 2p1wA1 PRO 198 HG2 -0.24 0.05 -0.02 -0.04 2.03 1.78 2p1wA1 PRO 198 HG3 -0.09 0.07 -0.04 -0.04 2.03 1.92 2p1wA1 PRO 198 HD2 0.11 0.10 0.07 -0.04 3.68 3.92 2p1wA1 PRO 198 HD3 0.05 0.09 0.12 -0.04 3.65 3.87 2p1wA1 GLU 199 H 0.02 0.10 0.14 -0.55 8.60 8.32 2p1wA1 GLU 199 HA 0.04 0.16 0.38 -0.75 4.29 4.11 2p1wA1 GLU 199 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2p1wA1 GLU 199 HB3 0.02 0.02 -0.00 -0.04 1.99 1.98 2p1wA1 GLU 199 HG2 0.02 0.00 0.06 -0.04 2.34 2.39 2p1wA1 GLU 199 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2p1wA1 SER 200 H 0.03 -0.01 -0.28 -0.55 8.46 7.66 2p1wA1 SER 200 HA 0.02 0.14 0.60 -0.75 4.49 4.50 2p1wA1 SER 200 HB2 0.04 -0.03 -0.05 -0.04 3.95 3.87 2p1wA1 SER 200 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2p1wA1 ASP 201 H 0.07 0.34 -0.48 -0.55 8.40 7.79 2p1wA1 ASP 201 HA 0.05 0.27 0.84 -0.75 4.63 5.03 2p1wA1 ASP 201 HB2 0.16 0.11 -0.06 -0.04 2.71 2.88 2p1wA1 ASP 201 HB3 0.23 -0.05 0.02 -0.04 2.70 2.86 2p1wA1 VAL 202 H 0.13 0.47 0.40 -0.55 8.24 8.69 2p1wA1 VAL 202 HA 0.02 0.18 0.82 -0.75 4.13 4.40 2p1wA1 VAL 202 HB -0.22 -0.00 0.02 -0.04 2.12 1.88 2p1wA1 VAL 202 HG13 -0.08 0.04 -0.12 -0.04 0.97 0.76 2p1wA1 VAL 202 HG23 -0.40 0.01 -0.13 -0.04 0.95 0.38 2p1wA1 HIS 203 H -0.15 0.31 0.19 -0.55 8.41 8.21 2p1wA1 HIS 203 HA 0.18 0.09 0.55 -0.75 4.63 4.70 2p1wA1 HIS 203 HB2 0.43 0.11 0.15 -0.04 3.26 3.92 2p1wA1 HIS 203 HB3 0.38 -0.05 -0.05 -0.04 3.20 3.44 2p1wA1 HIS 203 HD2 0.13 -0.06 -0.23 -0.04 6.97 6.75 2p1wA1 HIS 203 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.64 2p1wA1 PRO 204 HA -0.15 0.10 0.64 -0.51 4.44 4.51 2p1wA1 PRO 204 HB2 -0.28 -0.07 0.10 -0.04 2.28 1.98 2p1wA1 PRO 204 HB3 -0.39 0.11 0.09 -0.04 2.02 1.79 2p1wA1 PRO 204 HG2 -0.88 -0.12 0.01 -0.04 2.03 1.00 2p1wA1 PRO 204 HG3 -1.41 0.18 0.06 -0.04 2.03 0.82 2p1wA1 PRO 204 HD2 -0.94 0.12 0.22 -0.04 3.68 3.04 2p1wA1 PRO 204 HD3 -0.89 0.18 0.12 -0.04 3.65 3.02 2p1wA1 GLU 205 H -0.07 0.13 0.17 -0.55 8.60 8.28 2p1wA1 GLU 205 HA 0.07 0.15 0.38 -0.75 4.29 4.13 2p1wA1 GLU 205 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 2p1wA1 GLU 205 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.03 2p1wA1 GLU 205 HG2 0.02 0.03 0.07 -0.04 2.34 2.42 2p1wA1 GLU 205 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2p1wA1 ASN 206 H -0.03 0.02 -0.37 -0.55 8.53 7.61 2p1wA1 ASN 206 HA 0.07 0.15 0.57 -0.75 4.76 4.80 2p1wA1 ASN 206 HB2 0.10 0.01 0.12 -0.04 2.88 3.07 2p1wA1 ASN 206 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 2p1wA1 ASN 206 HD21 0.04 0.11 -0.02 -0.04 7.03 7.12 2p1wA1 ASN 206 HD22 0.16 -0.03 -0.03 -0.04 7.74 7.80 2p1wA1 TRP 207 H 0.27 0.54 -0.33 -0.55 7.97 7.90 2p1wA1 TRP 207 HA -0.01 0.03 0.85 -0.75 4.62 4.74 2p1wA1 TRP 207 HB2 0.18 0.13 0.17 -0.04 3.23 3.67 2p1wA1 TRP 207 HB3 0.04 0.06 0.06 -0.04 3.23 3.34 2p1wA1 TRP 207 HD1 -0.01 0.05 -0.38 -0.04 7.22 6.85 2p1wA1 TRP 207 HE1 -0.06 0.05 -0.05 -0.04 10.20 10.11 2p1wA1 TRP 207 HE3 0.26 0.15 -0.23 -0.04 7.59 7.72 2p1wA1 TRP 207 HZ2 -0.09 0.09 -0.04 -0.04 7.44 7.36 2p1wA1 TRP 207 HZ3 0.53 -0.06 -0.17 -0.04 7.13 7.40 2p1wA1 TRP 207 HH2 0.25 0.02 -0.07 -0.04 7.19 7.35 2p1wA1 LYS 208 H -0.02 0.07 0.15 -0.55 8.42 8.07 2p1wA1 LYS 208 HA -0.17 0.25 0.80 -0.75 4.32 4.45 2p1wA1 LYS 208 HB2 -0.82 -0.03 0.06 -0.04 1.87 1.04 2p1wA1 LYS 208 HB3 -0.55 -0.01 0.09 -0.04 1.79 1.29 2p1wA1 LYS 208 HG2 -0.06 0.03 -0.15 -0.04 1.46 1.24 2p1wA1 LYS 208 HG3 -0.15 -0.02 -0.01 -0.04 1.46 1.24 2p1wA1 LYS 208 HD2 -0.10 -0.06 0.00 -0.04 1.69 1.49 2p1wA1 LYS 208 HD3 -0.04 0.15 -0.20 -0.04 1.68 1.54 2p1wA1 LYS 208 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 2p1wA1 LYS 208 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.83 2p1wA1 TYR 209 H -0.04 -0.14 0.14 -0.55 8.29 7.70 2p1wA1 TYR 209 HA -0.05 0.31 1.04 -0.75 4.56 5.11 2p1wA1 TYR 209 HB2 -0.17 -0.03 0.06 -0.04 3.06 2.87 2p1wA1 TYR 209 HB3 -0.11 -0.03 -0.01 -0.04 2.98 2.79 2p1wA1 TYR 209 HD2 -0.09 0.05 0.04 -0.04 7.15 7.11 2p1wA1 TYR 209 HE2 -0.06 0.07 -0.19 -0.04 6.85 6.63 2p1wA1 LEU 210 H -0.05 -0.09 0.16 -0.55 8.37 7.84 2p1wA1 LEU 210 HA -0.00 0.35 0.81 -0.75 4.35 4.75 2p1wA1 LEU 210 HB2 -0.72 -0.08 0.15 -0.04 1.64 0.95 2p1wA1 LEU 210 HB3 -0.64 0.07 0.03 -0.04 1.64 1.06 2p1wA1 LEU 210 HG -0.76 0.08 0.06 -0.04 1.64 0.98 2p1wA1 LEU 210 HD13 -0.35 0.05 -0.03 -0.04 0.93 0.55 2p1wA1 LEU 210 HD23 -0.28 -0.03 -0.07 -0.04 0.89 0.46 2p1wA1 SER 211 H 0.28 0.42 0.46 -0.55 8.46 9.07 2p1wA1 SER 211 HA 0.69 0.20 0.65 -0.75 4.49 5.27 2p1wA1 SER 211 HB2 0.34 -0.01 -0.01 -0.04 3.95 4.23 2p1wA1 SER 211 HB3 0.23 0.08 -0.23 -0.04 3.93 3.97 2p1wA1 TYR 212 H 0.51 0.71 0.44 -0.55 8.29 9.40 2p1wA1 TYR 212 HA 0.21 0.28 1.26 -0.75 4.56 5.56 2p1wA1 TYR 212 HB2 0.76 0.03 -0.00 -0.04 3.06 3.81 2p1wA1 TYR 212 HB3 0.37 0.05 0.10 -0.04 2.98 3.47 2p1wA1 TYR 212 HD2 -0.27 0.07 -0.06 -0.04 7.15 6.85 2p1wA1 TYR 212 HE2 -0.10 -0.05 -0.01 -0.04 6.85 6.64 2p1wA1 ARG 213 H -0.94 0.57 0.39 -0.55 8.46 7.92 2p1wA1 ARG 213 HA -0.56 0.05 0.45 -0.75 4.34 3.53 2p1wA1 ARG 213 HB2 -0.13 0.08 0.05 -0.04 1.90 1.86 2p1wA1 ARG 213 HB3 -0.06 0.07 -0.27 -0.04 1.80 1.50 2p1wA1 ARG 213 HG2 -0.14 0.00 -0.21 -0.04 1.67 1.29 2p1wA1 ARG 213 HG3 -0.16 -0.05 -0.41 -0.04 1.67 1.01 2p1wA1 ARG 213 HD2 0.16 -0.03 -0.23 -0.04 3.22 3.07 2p1wA1 ARG 213 HD3 0.15 -0.01 -0.17 -0.04 3.22 3.15 2p1wA1 ASN 214 H -0.29 0.24 0.11 -0.55 8.53 8.04 2p1wA1 ASN 214 HA -0.25 0.54 0.99 -0.75 4.76 5.29 2p1wA1 ASN 214 HB2 -0.07 0.02 -0.06 -0.04 2.88 2.73 2p1wA1 ASN 214 HB3 -0.08 -0.04 0.18 -0.04 2.79 2.82 2p1wA1 ASN 214 HD21 -0.11 0.47 0.14 -0.04 7.03 7.49 2p1wA1 ASN 214 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.54 2p1wA1 GLU 215 H -0.07 0.41 0.13 -0.55 8.60 8.52 2p1wA1 GLU 215 HA -0.02 0.10 0.37 -0.75 4.29 3.99 2p1wA1 GLU 215 HB2 0.06 0.02 -0.01 -0.04 2.09 2.12 2p1wA1 GLU 215 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 2p1wA1 GLU 215 HG2 0.11 0.09 0.07 -0.04 2.34 2.57 2p1wA1 GLU 215 HG3 0.04 -0.09 0.11 -0.04 2.34 2.36 2p1wA1 LEU 216 H -0.11 0.04 -0.33 -0.55 8.37 7.42 2p1wA1 LEU 216 HA -0.03 0.17 0.58 -0.75 4.35 4.31 2p1wA1 LEU 216 HB2 -0.13 0.02 -0.03 -0.04 1.64 1.46 2p1wA1 LEU 216 HB3 -0.07 0.01 0.04 -0.04 1.64 1.58 2p1wA1 LEU 216 HG -0.06 0.04 -0.03 -0.04 1.64 1.55 2p1wA1 LEU 216 HD13 -0.15 -0.03 -0.17 -0.04 0.93 0.54 2p1wA1 LEU 216 HD23 -0.19 0.01 -0.24 -0.04 0.89 0.43 2p1wA1 ARG 217 H -0.05 0.34 -0.32 -0.55 8.46 7.87 2p1wA1 ARG 217 HA -0.02 0.19 0.55 -0.75 4.34 4.31 2p1wA1 ARG 217 HB2 -0.01 -0.03 -0.00 -0.04 1.90 1.81 2p1wA1 ARG 217 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 2p1wA1 ARG 217 HG2 -0.01 0.09 0.00 -0.04 1.67 1.71 2p1wA1 ARG 217 HG3 -0.03 -0.06 -0.49 -0.04 1.67 1.05 2p1wA1 ARG 217 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2p1wA1 ARG 217 HD3 -0.00 -0.03 -0.03 -0.04 3.22 3.12 2p1wA1 GLN 226 HA -0.00 -0.00 0.29 -0.75 4.36 3.89 2p1wA1 GLN 226 HB2 -0.00 0.08 0.10 -0.04 2.15 2.28 2p1wA1 GLN 226 HB3 -0.01 -0.29 -0.00 -0.04 2.02 1.68 2p1wA1 GLN 226 HG2 -0.00 0.08 0.08 -0.04 2.40 2.51 2p1wA1 GLN 226 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 2p1wA1 GLN 226 HE21 -0.00 0.05 0.06 -0.04 6.97 7.04 2p1wA1 GLN 226 HE22 -0.00 0.05 0.06 -0.04 7.69 7.76 2p1wA1 ARG 227 H -0.01 0.18 0.14 -0.55 8.46 8.22 2p1wA1 ARG 227 HA -0.03 0.16 0.46 -0.75 4.34 4.18 2p1wA1 ARG 227 HB2 -0.01 -0.07 0.10 -0.04 1.90 1.87 2p1wA1 ARG 227 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 2p1wA1 ARG 227 HG2 -0.00 0.08 -0.12 -0.04 1.67 1.59 2p1wA1 ARG 227 HG3 -0.00 -0.10 0.08 -0.04 1.67 1.62 2p1wA1 ARG 227 HD2 0.01 0.05 0.06 -0.04 3.22 3.29 2p1wA1 ARG 227 HD3 0.02 0.49 0.14 -0.04 3.22 3.83 2p1wA1 GLN 228 H -0.01 0.04 -0.21 -0.55 8.47 7.75 2p1wA1 GLN 228 HA -0.02 0.11 0.36 -0.75 4.36 4.06 2p1wA1 GLN 228 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 2p1wA1 GLN 228 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 2p1wA1 GLN 228 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.34 2p1wA1 GLN 228 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2p1wA1 GLN 228 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 2p1wA1 GLN 228 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2p1wA1 ALA 229 H -0.01 0.19 -0.33 -0.55 8.40 7.70 2p1wA1 ALA 229 HA 0.00 0.07 0.42 -0.75 4.34 4.08 2p1wA1 ALA 229 HB3 -0.00 0.06 0.04 -0.04 1.41 1.46 2p1wA1 LEU 230 H -0.02 0.34 -0.20 -0.55 8.37 7.94 2p1wA1 LEU 230 HA 0.05 -0.03 0.44 -0.75 4.35 4.06 2p1wA1 LEU 230 HB2 -0.06 0.15 0.15 -0.04 1.64 1.84 2p1wA1 LEU 230 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 2p1wA1 LEU 230 HG -0.03 0.13 0.11 -0.04 1.64 1.81 2p1wA1 LEU 230 HD13 -0.09 0.01 0.09 -0.04 0.93 0.91 2p1wA1 LEU 230 HD23 -0.02 -0.05 0.09 -0.04 0.89 0.86 2p1wA1 ARG 231 H -0.05 0.40 -0.30 -0.55 8.46 7.95 2p1wA1 ARG 231 HA -0.12 0.04 0.32 -0.75 4.34 3.82 2p1wA1 ARG 231 HB2 0.01 0.14 0.02 -0.04 1.90 2.03 2p1wA1 ARG 231 HB3 0.08 -0.04 0.04 -0.04 1.80 1.84 2p1wA1 ARG 231 HG2 -0.14 -0.06 -0.01 -0.04 1.67 1.42 2p1wA1 ARG 231 HG3 -0.07 0.33 0.09 -0.04 1.67 1.98 2p1wA1 ARG 231 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2p1wA1 ARG 231 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2p1wA1 GLU 232 H 0.04 0.30 -0.69 -0.55 8.60 7.70 2p1wA1 GLU 232 HA 0.05 0.13 0.67 -0.75 4.29 4.38 2p1wA1 GLU 232 HB2 0.01 0.14 0.07 -0.04 2.09 2.27 2p1wA1 GLU 232 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.91 2p1wA1 GLU 232 HG2 0.01 0.16 -0.04 -0.04 2.34 2.43 2p1wA1 GLU 232 HG3 -0.00 -0.08 -0.02 -0.04 2.34 2.20 2p1wA1 GLU 233 H 0.10 0.35 -0.19 -0.55 8.60 8.32 2p1wA1 GLU 233 HA 0.07 0.03 0.41 -0.75 4.29 4.04 2p1wA1 GLU 233 HB2 0.25 0.14 0.16 -0.04 2.09 2.60 2p1wA1 GLU 233 HB3 0.23 -0.19 0.06 -0.04 1.99 2.04 2p1wA1 GLU 233 HG2 0.11 0.15 0.17 -0.04 2.34 2.73 2p1wA1 GLU 233 HG3 0.25 -0.06 0.11 -0.04 2.34 2.60 2p1wA1 PRO 234 HA 0.04 0.15 0.41 -0.51 4.44 4.54 2p1wA1 PRO 234 HB2 0.13 -0.07 -0.00 -0.04 2.28 2.29 2p1wA1 PRO 234 HB3 -0.08 0.09 -0.03 -0.04 2.02 1.96 2p1wA1 PRO 234 HG2 -0.05 0.00 0.07 -0.04 2.03 2.01 2p1wA1 PRO 234 HG3 -0.28 0.13 0.09 -0.04 2.03 1.92 2p1wA1 PRO 234 HD2 0.07 -0.02 0.23 -0.04 3.68 3.92 2p1wA1 PRO 234 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 2p1wA1 PHE 235 H 0.26 0.07 -0.14 -0.55 8.34 7.98 2p1wA1 PHE 235 HA 0.02 0.07 0.34 -0.75 4.62 4.29 2p1wA1 PHE 235 HB2 0.06 -0.05 0.06 -0.04 3.15 3.18 2p1wA1 PHE 235 HB3 -0.00 -0.05 0.02 -0.04 3.06 2.99 2p1wA1 PHE 235 HD2 -0.51 -0.02 -0.16 -0.04 7.28 6.55 2p1wA1 PHE 235 HE2 -0.34 0.01 -0.13 -0.04 7.38 6.88 2p1wA1 PHE 235 HZ 0.19 0.03 -0.14 -0.04 7.32 7.37 2p1wA1 TYR 236 H 0.15 0.01 -0.31 -0.55 8.29 7.59 2p1wA1 TYR 236 HA -0.36 0.03 0.28 -0.75 4.56 3.76 2p1wA1 TYR 236 HB2 -0.47 -0.13 0.01 -0.04 3.06 2.43 2p1wA1 TYR 236 HB3 -0.05 0.19 0.02 -0.04 2.98 3.10 2p1wA1 TYR 236 HD2 -0.06 0.07 -0.08 -0.04 7.15 7.04 2p1wA1 TYR 236 HE2 -0.11 -0.01 -0.10 -0.04 6.85 6.60 2p1wA1 ARG 237 H 0.07 0.37 -0.26 -0.55 8.46 8.09 2p1wA1 ARG 237 HA -0.29 0.03 0.43 -0.75 4.34 3.76 2p1wA1 ARG 237 HB2 0.28 0.01 0.03 -0.04 1.90 2.18 2p1wA1 ARG 237 HB3 0.09 -0.10 0.00 -0.04 1.80 1.75 2p1wA1 ARG 237 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.65 2p1wA1 ARG 237 HG3 0.16 0.18 -0.14 -0.04 1.67 1.83 2p1wA1 ARG 237 HD2 0.08 0.03 0.04 -0.04 3.22 3.33 2p1wA1 ARG 237 HD3 0.10 -0.01 -0.10 -0.04 3.22 3.17 2p1wA1 LEU 238 H -0.03 0.42 -0.30 -0.55 8.37 7.91 2p1wA1 LEU 238 HA -0.05 0.03 0.32 -0.75 4.35 3.89 2p1wA1 LEU 238 HB2 -0.13 0.10 0.13 -0.04 1.64 1.71 2p1wA1 LEU 238 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 2p1wA1 LEU 238 HG 0.21 0.09 0.02 -0.04 1.64 1.91 2p1wA1 LEU 238 HD13 0.14 -0.06 -0.09 -0.04 0.93 0.88 2p1wA1 LEU 238 HD23 -0.12 0.02 -0.00 -0.04 0.89 0.75 2p1wA1 THR 240 HA -0.18 -0.11 0.29 -0.75 4.39 3.64 2p1wA1 THR 240 HB -0.55 -0.16 0.01 -0.04 4.32 3.58 2p1wA1 THR 240 HG23 -1.18 -0.01 0.05 -0.04 1.22 0.04 2p1wA1 GLU 241 H -0.16 0.71 -0.09 -0.55 8.60 8.52 2p1wA1 GLU 241 HA -0.10 0.13 0.67 -0.75 4.29 4.23 2p1wA1 GLU 241 HB2 -0.17 0.17 0.08 -0.04 2.09 2.13 2p1wA1 GLU 241 HB3 -0.13 -0.09 0.05 -0.04 1.99 1.78 2p1wA1 GLU 241 HG2 -0.11 -0.07 -0.06 -0.04 2.34 2.06 2p1wA1 GLU 241 HG3 -0.18 0.02 -0.11 -0.04 2.34 2.03